From 5518466cd39e48cd08ed4a451c129044277872b8 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Sun, 2 Mar 2025 17:17:15 +0900 Subject: [PATCH 1/2] reflecting changes in CCD obsolete: 6H0 QNL QZS R5B updated: 0TJ 2N2 2UC 4M9 56J 5VV 6KB 7YO 9AC 9RI 9YP AS1 AXI C12 C2K CFD CR0 CRK DUG EX8 HHC KTO LTE M9W MAZ NEH O0B O4Q O6H ORT PX1 PXA PXF PXZ Q2E QCL QCN QDD QOL QQ8 QQB QUJ QUK QVS RFQ RNG S7Z SJW TA2 V7P XX2 XY5 ZAS ZNB ZRY ZXW charge -1 trick applied to XX2 C2 and RFQ N27 --- 0/0TJ.cif | 504 +++++++++++-------- 2/2N2.cif | 794 +++++++++++++++++------------- 2/2UC.cif | 384 ++++++++------- 4/4M9.cif | 544 +++++++++++--------- 5/56J.cif | 443 ++++++++++------- 5/5VV.cif | 204 ++++---- 6/6H0.cif | 341 ------------- 6/6KB.cif | 1091 +++++++++++++++++++++++------------------ 7/7YO.cif | 231 +++++---- 9/9AC.cif | 391 +++++++++------ 9/9RI.cif | 500 +++++++++++-------- 9/9YP.cif | 553 ++++++++++++--------- a/AS1.cif | 417 ++++++++-------- a/AXI.cif | 599 ++++++++++++---------- c/C12.cif | 426 +++++++++------- c/C2K.cif | 759 +++++++++++++++------------- c/CFD.cif | 266 +++++----- c/CR0.cif | 422 +++++++++------- c/CRK.cif | 511 ++++++++++--------- d/DUG.cif | 260 +++++----- e/EX8.cif | 239 +++++---- g/GXB.cif | 995 ++++++++++++++++++------------------- h/HHC.cif | 407 ++++++++------- k/KTO.cif | 472 +++++++----------- l/LTE.cif | 706 ++++++++++++++------------ list/mon_lib_list.cif | 14 +- m/M9W.cif | 415 +++++++++------- m/MAZ.cif | 291 ++++++----- n/NEH.cif | 139 +++--- o/O0B.cif | 246 ++++++---- o/O4Q.cif | 180 ++++--- o/O6H.cif | 342 +++++++------ o/ORT.cif | 259 +++++----- p/PX1.cif | 508 +++++++++++-------- p/PXA.cif | 474 ++++++++++-------- p/PXF.cif | 485 ++++++++++-------- p/PXZ.cif | 485 ++++++++++-------- q/Q2E.cif | 373 ++++++++------ q/QCL.cif | 511 +++++++++++-------- q/QCN.cif | 393 ++++++++------- q/QDD.cif | 380 ++++++++------ q/QNL.cif | 281 ----------- q/QOL.cif | 471 ++++++++++-------- q/QQ8.cif | 258 +++++----- q/QQB.cif | 403 ++++++++------- q/QUJ.cif | 453 +++++++++-------- q/QUK.cif | 439 ++++++++++------- q/QVS.cif | 334 +++++++------ q/QZS.cif | 485 ------------------ r/R5B.cif | 1001 ------------------------------------- r/RFQ.cif | 561 ++++++++++----------- r/RNG.cif | 423 +++++++++------- s/S7Z.cif | 395 ++++++++------- s/SJW.cif | 255 ++++++---- t/TA2.cif | 272 +++++----- v/V7P.cif | 353 +++++++------ x/XX2.cif | 222 ++++----- x/XY5.cif | 422 +++++++++------- z/ZAS.cif | 456 +++++++++-------- z/ZNB.cif | 917 +++++++++++++++++++--------------- z/ZRY.cif | 415 +++++++++------- z/ZXW.cif | 696 +++++++++++++++----------- 62 files changed, 14190 insertions(+), 13276 deletions(-) delete mode 100644 6/6H0.cif delete mode 100644 q/QNL.cif delete mode 100644 q/QZS.cif delete mode 100644 r/R5B.cif diff --git a/0/0TJ.cif b/0/0TJ.cif index fb28c29ae2..12b31d00d6 100644 --- a/0/0TJ.cif +++ b/0/0TJ.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 -0TJ 0TJ N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide NON-POLYMER 39 24 . -# +0TJ 0TJ "N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide" NON-POLYMER 39 25 . + data_comp_0TJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0TJ BR1 BR BR 0 -4.657 -2.053 0.138 -0TJ CAM C CR6 0 -3.051 -1.097 -0.120 -0TJ CAK C CR6 0 -2.969 0.251 0.191 -0TJ BR2 BR BR 0 -4.500 1.132 0.886 -0TJ CAL C CR6 0 -1.769 0.956 -0.004 -0TJ BR3 BR BR 0 -1.671 2.803 0.427 -0TJ CAN C CR6 0 -0.640 0.318 -0.513 -0TJ BR4 BR BR 0 0.933 1.356 -0.740 -0TJ CAP C CR56 0 -0.718 -1.043 -0.829 -0TJ CAO C CR56 0 -1.917 -1.740 -0.632 -0TJ NAI N NRD5 0 -1.751 -3.064 -1.014 -0TJ CAG C CR15 0 -0.505 -3.132 -1.417 -0TJ N N NT 0 0.186 -1.964 -1.343 -0TJ CA C CH2 0 1.588 -1.801 -1.729 -0TJ C C C 0 2.530 -1.756 -0.530 -0TJ O O O 0 2.177 -2.129 0.587 -0TJ NAA N NH1 0 3.747 -1.276 -0.787 -0TJ C1 C CH2 0 4.767 -1.113 0.242 -0TJ C2 C CH2 0 6.121 -0.714 -0.314 -0TJ C3 C CH2 0 7.128 -0.466 0.789 -0TJ C4 C CH2 0 8.543 -0.187 0.301 -0TJ C5 C CH2 0 9.511 0.055 1.417 -0TJ C6 C C1 0 10.896 0.373 0.968 -0TJ O1 O O 0 11.468 1.403 1.150 -0TJ H1 H H 0 -0.111 -3.928 -1.738 -0TJ H2 H H 0 1.683 -0.979 -2.253 -0TJ H3 H H 0 1.844 -2.552 -2.305 -0TJ H4 H H 0 3.950 -1.051 -1.606 -0TJ H5 H H 0 4.860 -1.957 0.734 -0TJ H6 H H 0 4.468 -0.428 0.878 -0TJ H7 H H 0 6.022 0.101 -0.850 -0TJ H8 H H 0 6.451 -1.428 -0.900 -0TJ H9 H H 0 7.150 -1.251 1.377 -0TJ H10 H H 0 6.826 0.297 1.326 -0TJ H11 H H 0 8.527 0.599 -0.285 -0TJ H12 H H 0 8.852 -0.950 -0.231 -0TJ H13 H H 0 9.540 -0.743 1.986 -0TJ H14 H H 0 9.179 0.798 1.965 -0TJ H15 H H 0 11.361 -0.300 0.499 +0TJ BR1 BR1 BR BR 0 7.117 1.281 1.969 +0TJ CAM CAM C CR6 0 5.586 1.138 0.874 +0TJ CAK CAK C CR6 0 5.083 2.251 0.245 +0TJ BR2 BR2 BR BR 0 5.953 3.918 0.498 +0TJ CAL CAL C CR6 0 3.958 2.156 -0.561 +0TJ BR3 BR3 BR BR 0 3.269 3.699 -1.427 +0TJ CAN CAN C CR6 0 3.315 0.950 -0.755 +0TJ BR4 BR4 BR BR 0 1.795 0.977 -1.878 +0TJ CAP CAP C CR56 0 3.817 -0.210 -0.115 +0TJ CAO CAO C CR56 0 4.955 -0.101 0.697 +0TJ NAI NAI N NRD5 0 5.269 -1.348 1.219 +0TJ CAG CAG C CR15 0 4.355 -2.149 0.734 +0TJ N N N NR5 0 3.457 -1.553 -0.070 +0TJ CA CA C CH2 0 2.347 -2.227 -0.726 +0TJ C C C C 0 1.070 -2.143 0.106 +0TJ O O O O 0 1.121 -2.566 1.261 +0TJ NAA NAA N NH1 0 -0.034 -1.616 -0.432 +0TJ C1 C1 C CH2 0 -1.287 -1.418 0.293 +0TJ C2 C2 C CH2 0 -2.310 -0.566 -0.466 +0TJ C3 C3 C CH2 0 -3.561 -0.189 0.328 +0TJ C4 C4 C CH2 0 -4.635 0.552 -0.468 +0TJ C5 C5 C CH2 0 -5.860 0.989 0.333 +0TJ C6 C6 C C 0 -5.693 2.297 1.086 +0TJ O1 O1 O O 0 -5.933 3.362 0.478 +0TJ OXT OXT O OC -1 -5.325 2.252 2.278 +0TJ H1 H1 H H 0 4.319 -3.074 0.922 +0TJ H2 H2 H H 0 2.197 -1.830 -1.611 +0TJ H3 H3 H H 0 2.579 -3.173 -0.859 +0TJ H4 H4 H H 0 -0.022 -1.382 -1.279 +0TJ H5 H5 H H 0 -1.088 -0.992 1.153 +0TJ H6 H6 H H 0 -1.684 -2.293 0.480 +0TJ H7 H7 H H 0 -2.585 -1.056 -1.273 +0TJ H8 H8 H H 0 -1.870 0.260 -0.764 +0TJ H9 H9 H H 0 -3.290 0.373 1.088 +0TJ H10 H10 H H 0 -3.959 -1.008 0.698 +0TJ H11 H11 H H 0 -4.931 -0.028 -1.203 +0TJ H12 H12 H H 0 -4.226 1.347 -0.876 +0TJ H13 H13 H H 0 -6.093 0.286 0.978 +0TJ H14 H14 H H 0 -6.618 1.083 -0.282 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0TJ BR1 Br(C[6a]C[5a,6a]C[6a]) +0TJ CAM C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]Br)(Br){1|Br<1>,1|N<3>,2|C<3>} +0TJ CAK C[6a](C[6a]C[5a,6a]Br)(C[6a]C[6a]Br)(Br){1|Br<1>,1|C<3>,1|N<2>} +0TJ BR2 Br(C[6a]C[6a]2) +0TJ CAL C[6a](C[6a]C[5a,6a]Br)(C[6a]C[6a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>} +0TJ BR3 Br(C[6a]C[6a]2) +0TJ CAN C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]Br)(Br){1|Br<1>,1|C<4>,1|N<2>,2|C<3>} +0TJ BR4 Br(C[6a]C[5a,6a]C[6a]) +0TJ CAP C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]C){2|Br<1>,1|C<3>,1|H<1>} +0TJ CAO C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]){2|Br<1>,1|C<3>,1|C<4>,1|H<1>} +0TJ NAI N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Br<1>,1|C<4>,2|C<3>} +0TJ CAG C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>} +0TJ N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,2|C<3>} +0TJ CA C(N[5a]C[5a,6a]C[5a])(CNO)(H)2 +0TJ C C(CN[5a]HH)(NCH)(O) +0TJ O O(CCN) +0TJ NAA N(CCHH)(CCO)(H) +0TJ C1 C(CCHH)(NCH)(H)2 +0TJ C2 C(CCHH)(CHHN)(H)2 +0TJ C3 C(CCHH)2(H)2 +0TJ C4 C(CCHH)2(H)2 +0TJ C5 C(CCHH)(COO)(H)2 +0TJ C6 C(CCHH)(O)2 +0TJ O1 O(CCO) +0TJ OXT O(CCO) +0TJ H1 H(C[5a]N[5a]2) +0TJ H2 H(CN[5a]CH) +0TJ H3 H(CN[5a]CH) +0TJ H4 H(NCC) +0TJ H5 H(CCHN) +0TJ H6 H(CCHN) +0TJ H7 H(CCCH) +0TJ H8 H(CCCH) +0TJ H9 H(CCCH) +0TJ H10 H(CCCH) +0TJ H11 H(CCCH) +0TJ H12 H(CCCH) +0TJ H13 H(CCCH) +0TJ H14 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 -0TJ C O DOUBLE n 1.228 0.0100 1.228 0.0100 -0TJ NAI CAG DOUBLE y 1.312 0.0100 1.312 0.0100 -0TJ CAG N SINGLE y 1.359 0.0139 1.359 0.0139 -0TJ CAO NAI SINGLE y 1.389 0.0100 1.389 0.0100 -0TJ CA C SINGLE n 1.523 0.0100 1.523 0.0100 -0TJ N CA SINGLE n 1.461 0.0100 1.461 0.0100 -0TJ C NAA SINGLE n 1.330 0.0100 1.330 0.0100 -0TJ CAP N SINGLE y 1.385 0.0100 1.385 0.0100 -0TJ CAP CAO SINGLE y 1.397 0.0100 1.397 0.0100 -0TJ CAM CAO DOUBLE y 1.397 0.0114 1.397 0.0114 -0TJ CAN CAP DOUBLE y 1.391 0.0100 1.391 0.0100 -0TJ BR1 CAM SINGLE n 1.884 0.0167 1.884 0.0167 -0TJ CAM CAK SINGLE y 1.379 0.0134 1.379 0.0134 -0TJ CAN BR4 SINGLE n 1.896 0.0109 1.896 0.0109 -0TJ CAL CAN SINGLE y 1.379 0.0134 1.379 0.0134 -0TJ CAK CAL DOUBLE y 1.393 0.0161 1.393 0.0161 -0TJ CAK BR2 SINGLE n 1.897 0.0105 1.897 0.0105 -0TJ CAL BR3 SINGLE n 1.897 0.0105 1.897 0.0105 -0TJ NAA C1 SINGLE n 1.456 0.0109 1.456 0.0109 -0TJ C1 C2 SINGLE n 1.517 0.0143 1.517 0.0143 -0TJ C2 C3 SINGLE n 1.514 0.0200 1.514 0.0200 -0TJ C3 C4 SINGLE n 1.523 0.0117 1.523 0.0117 -0TJ C4 C5 SINGLE n 1.497 0.0200 1.497 0.0200 -0TJ C5 C6 SINGLE n 1.490 0.0115 1.490 0.0115 -0TJ C6 O1 DOUBLE n 1.192 0.0200 1.192 0.0200 -0TJ CAG H1 SINGLE n 1.082 0.0130 0.944 0.0193 -0TJ CA H2 SINGLE n 1.089 0.0100 0.980 0.0115 -0TJ CA H3 SINGLE n 1.089 0.0100 0.980 0.0115 -0TJ NAA H4 SINGLE n 1.016 0.0100 0.872 0.0200 -0TJ C1 H5 SINGLE n 1.089 0.0100 0.981 0.0152 -0TJ C1 H6 SINGLE n 1.089 0.0100 0.981 0.0152 -0TJ C2 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -0TJ C2 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -0TJ C3 H9 SINGLE n 1.089 0.0100 0.981 0.0163 -0TJ C3 H10 SINGLE n 1.089 0.0100 0.981 0.0163 -0TJ C4 H11 SINGLE n 1.089 0.0100 0.980 0.0160 -0TJ C4 H12 SINGLE n 1.089 0.0100 0.980 0.0160 -0TJ C5 H13 SINGLE n 1.089 0.0100 0.981 0.0185 -0TJ C5 H14 SINGLE n 1.089 0.0100 0.981 0.0185 -0TJ C6 H15 SINGLE n 1.082 0.0130 0.943 0.0105 +0TJ C O DOUBLE n 1.229 0.0100 1.229 0.0100 +0TJ NAI CAG DOUBLE y 1.312 0.0100 1.312 0.0100 +0TJ CAG N SINGLE y 1.345 0.0115 1.345 0.0115 +0TJ CAO NAI SINGLE y 1.390 0.0100 1.390 0.0100 +0TJ CA C SINGLE n 1.523 0.0100 1.523 0.0100 +0TJ N CA SINGLE n 1.453 0.0100 1.453 0.0100 +0TJ C NAA SINGLE n 1.330 0.0100 1.330 0.0100 +0TJ CAP N SINGLE y 1.383 0.0100 1.383 0.0100 +0TJ CAP CAO SINGLE y 1.398 0.0100 1.398 0.0100 +0TJ CAM CAO DOUBLE y 1.403 0.0124 1.403 0.0124 +0TJ CAN CAP DOUBLE y 1.401 0.0139 1.401 0.0139 +0TJ BR1 CAM SINGLE n 1.888 0.0127 1.888 0.0127 +0TJ CAM CAK SINGLE y 1.379 0.0137 1.379 0.0137 +0TJ CAN BR4 SINGLE n 1.888 0.0127 1.888 0.0127 +0TJ CAL CAN SINGLE y 1.379 0.0137 1.379 0.0137 +0TJ CAK CAL DOUBLE y 1.393 0.0156 1.393 0.0156 +0TJ CAK BR2 SINGLE n 1.898 0.0107 1.898 0.0107 +0TJ CAL BR3 SINGLE n 1.898 0.0107 1.898 0.0107 +0TJ NAA C1 SINGLE n 1.456 0.0106 1.456 0.0106 +0TJ C1 C2 SINGLE n 1.521 0.0200 1.521 0.0200 +0TJ C2 C3 SINGLE n 1.525 0.0102 1.525 0.0102 +0TJ C3 C4 SINGLE n 1.525 0.0102 1.525 0.0102 +0TJ C4 C5 SINGLE n 1.517 0.0200 1.517 0.0200 +0TJ C5 C6 SINGLE n 1.518 0.0135 1.518 0.0135 +0TJ C6 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +0TJ C6 OXT SINGLE n 1.249 0.0161 1.249 0.0161 +0TJ CAG H1 SINGLE n 1.085 0.0150 0.944 0.0200 +0TJ CA H2 SINGLE n 1.092 0.0100 0.983 0.0101 +0TJ CA H3 SINGLE n 1.092 0.0100 0.983 0.0101 +0TJ NAA H4 SINGLE n 1.013 0.0120 0.874 0.0200 +0TJ C1 H5 SINGLE n 1.092 0.0100 0.979 0.0175 +0TJ C1 H6 SINGLE n 1.092 0.0100 0.979 0.0175 +0TJ C2 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +0TJ C2 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +0TJ C3 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +0TJ C3 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +0TJ C4 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +0TJ C4 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +0TJ C5 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +0TJ C5 H14 SINGLE n 1.092 0.0100 0.981 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,76 +162,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0TJ CAO CAM BR1 120.874 1.50 -0TJ CAO CAM CAK 118.704 1.50 -0TJ BR1 CAM CAK 120.422 1.50 -0TJ CAM CAK CAL 120.241 1.50 -0TJ CAM CAK BR2 119.052 1.50 -0TJ CAL CAK BR2 120.707 1.50 -0TJ CAN CAL CAK 120.241 1.50 -0TJ CAN CAL BR3 119.052 1.50 -0TJ CAK CAL BR3 120.707 1.50 -0TJ CAP CAN BR4 122.012 2.22 -0TJ CAP CAN CAL 119.104 1.50 -0TJ BR4 CAN CAL 118.884 1.50 -0TJ N CAP CAO 107.446 1.50 -0TJ N CAP CAN 131.806 1.50 -0TJ CAO CAP CAN 120.748 1.84 -0TJ NAI CAO CAP 109.240 1.50 -0TJ NAI CAO CAM 129.799 1.50 -0TJ CAP CAO CAM 120.962 1.99 -0TJ CAG NAI CAO 103.927 1.50 -0TJ NAI CAG N 114.617 1.50 -0TJ NAI CAG H1 123.146 1.50 -0TJ N CAG H1 122.237 1.50 -0TJ CAG N CA 125.852 1.50 -0TJ CAG N CAP 105.507 1.50 -0TJ CA N CAP 125.430 2.73 -0TJ C CA N 112.772 1.96 -0TJ C CA H2 109.365 1.50 -0TJ C CA H3 109.365 1.50 -0TJ N CA H2 109.048 1.50 -0TJ N CA H3 109.048 1.50 -0TJ H2 CA H3 108.085 1.50 -0TJ O C CA 122.231 1.50 -0TJ O C NAA 123.204 1.50 -0TJ CA C NAA 114.565 1.50 -0TJ C NAA C1 122.964 1.80 -0TJ C NAA H4 118.685 1.94 -0TJ C1 NAA H4 118.351 1.90 -0TJ NAA C1 C2 112.624 1.50 -0TJ NAA C1 H5 108.979 1.50 -0TJ NAA C1 H6 108.979 1.50 -0TJ C2 C1 H5 109.197 1.51 -0TJ C2 C1 H6 109.197 1.51 -0TJ H5 C1 H6 107.877 1.50 -0TJ C1 C2 C3 113.159 3.00 -0TJ C1 C2 H7 108.956 1.50 -0TJ C1 C2 H8 108.956 1.50 -0TJ C3 C2 H7 109.041 1.50 -0TJ C3 C2 H8 109.041 1.50 -0TJ H7 C2 H8 107.927 1.57 -0TJ C2 C3 C4 113.853 2.32 -0TJ C2 C3 H9 108.806 1.50 -0TJ C2 C3 H10 108.806 1.50 -0TJ C4 C3 H9 108.698 1.50 -0TJ C4 C3 H10 108.698 1.50 -0TJ H9 C3 H10 107.646 1.50 -0TJ C3 C4 C5 113.146 1.68 -0TJ C3 C4 H11 108.698 1.50 -0TJ C3 C4 H12 108.698 1.50 -0TJ C5 C4 H11 108.915 1.50 -0TJ C5 C4 H12 108.915 1.50 -0TJ H11 C4 H12 107.646 1.50 -0TJ C4 C5 C6 114.504 2.22 -0TJ C4 C5 H13 108.844 1.50 -0TJ C4 C5 H14 108.844 1.50 -0TJ C6 C5 H13 108.942 1.50 -0TJ C6 C5 H14 108.942 1.50 -0TJ H13 C5 H14 107.705 1.50 -0TJ C5 C6 O1 125.770 1.96 -0TJ C5 C6 H15 117.100 1.50 -0TJ O1 C6 H15 117.130 1.50 +0TJ CAO CAM BR1 120.538 1.50 +0TJ CAO CAM CAK 119.212 1.50 +0TJ BR1 CAM CAK 120.249 1.50 +0TJ CAM CAK CAL 120.519 1.50 +0TJ CAM CAK BR2 118.870 1.50 +0TJ CAL CAK BR2 120.611 1.50 +0TJ CAN CAL CAK 120.519 1.50 +0TJ CAN CAL BR3 118.870 1.50 +0TJ CAK CAL BR3 120.611 1.50 +0TJ CAP CAN BR4 121.145 3.00 +0TJ CAP CAN CAL 119.437 1.50 +0TJ BR4 CAN CAL 119.418 1.50 +0TJ N CAP CAO 105.882 1.50 +0TJ N CAP CAN 133.319 2.10 +0TJ CAO CAP CAN 120.799 3.00 +0TJ NAI CAO CAP 109.053 1.50 +0TJ NAI CAO CAM 131.433 1.50 +0TJ CAP CAO CAM 119.514 1.50 +0TJ CAG NAI CAO 104.751 1.50 +0TJ NAI CAG N 114.116 1.50 +0TJ NAI CAG H1 123.612 1.50 +0TJ N CAG H1 122.272 3.00 +0TJ CAG N CA 127.722 1.50 +0TJ CAG N CAP 106.197 1.50 +0TJ CA N CAP 126.080 2.89 +0TJ C CA N 111.675 1.87 +0TJ C CA H2 109.189 1.50 +0TJ C CA H3 109.189 1.50 +0TJ N CA H2 109.225 1.50 +0TJ N CA H3 109.225 1.50 +0TJ H2 CA H3 107.942 1.50 +0TJ O C CA 121.468 3.00 +0TJ O C NAA 122.908 1.64 +0TJ CA C NAA 115.623 3.00 +0TJ C NAA C1 122.941 3.00 +0TJ C NAA H4 118.736 3.00 +0TJ C1 NAA H4 118.323 3.00 +0TJ NAA C1 C2 112.594 1.78 +0TJ NAA C1 H5 108.989 1.50 +0TJ NAA C1 H6 108.989 1.50 +0TJ C2 C1 H5 109.172 2.35 +0TJ C2 C1 H6 109.172 2.35 +0TJ H5 C1 H6 107.932 1.94 +0TJ C1 C2 C3 113.186 3.00 +0TJ C1 C2 H7 108.991 1.50 +0TJ C1 C2 H8 108.991 1.50 +0TJ C3 C2 H7 108.993 1.92 +0TJ C3 C2 H8 108.993 1.92 +0TJ H7 C2 H8 107.958 2.23 +0TJ C2 C3 C4 113.864 3.00 +0TJ C2 C3 H9 108.819 1.50 +0TJ C2 C3 H10 108.819 1.50 +0TJ C4 C3 H9 108.648 1.50 +0TJ C4 C3 H10 108.648 1.50 +0TJ H9 C3 H10 107.566 1.82 +0TJ C3 C4 C5 112.409 2.83 +0TJ C3 C4 H11 108.648 1.50 +0TJ C3 C4 H12 108.648 1.50 +0TJ C5 C4 H11 109.158 1.50 +0TJ C5 C4 H12 109.158 1.50 +0TJ H11 C4 H12 107.566 1.82 +0TJ C4 C5 C6 114.806 3.00 +0TJ C4 C5 H13 108.817 1.50 +0TJ C4 C5 H14 108.817 1.50 +0TJ C6 C5 H13 108.472 1.50 +0TJ C6 C5 H14 108.472 1.50 +0TJ H13 C5 H14 107.541 1.92 +0TJ C5 C6 O1 118.251 3.00 +0TJ C5 C6 OXT 118.251 3.00 +0TJ O1 C6 OXT 123.498 1.82 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,76 +243,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0TJ const_sp2_sp2_9 N CAG NAI CAO 0.000 5.0 2 -0TJ const_sp2_sp2_6 NAI CAG N CA 180.000 5.0 2 -0TJ sp2_sp3_8 CAG N CA C -90.000 10.0 6 -0TJ sp2_sp3_2 O C CA N 120.000 10.0 6 -0TJ sp2_sp2_3 O C NAA C1 0.000 5.0 2 -0TJ sp2_sp3_14 C NAA C1 C2 120.000 10.0 6 -0TJ sp3_sp3_1 NAA C1 C2 C3 180.000 10.0 3 -0TJ sp3_sp3_10 C1 C2 C3 C4 180.000 10.0 3 -0TJ sp3_sp3_19 C2 C3 C4 C5 180.000 10.0 3 -0TJ const_36 BR2 CAK CAM BR1 0.000 10.0 2 -0TJ const_16 BR1 CAM CAO NAI 0.000 10.0 2 -0TJ sp3_sp3_28 C3 C4 C5 C6 180.000 10.0 3 -0TJ sp2_sp3_20 O1 C6 C5 C4 120.000 10.0 6 -0TJ const_32 BR2 CAK CAL BR3 0.000 10.0 2 -0TJ const_28 BR3 CAL CAN BR4 0.000 10.0 2 -0TJ const_24 BR4 CAN CAP N 0.000 10.0 2 -0TJ const_sp2_sp2_2 CAO CAP N CA 180.000 5.0 2 -0TJ const_17 NAI CAO CAP N 0.000 10.0 2 -0TJ const_11 CAP CAO NAI CAG 0.000 10.0 2 +0TJ const_0 N CAG NAI CAO 0.000 0.0 1 +0TJ const_1 NAI CAG N CA 180.000 0.0 1 +0TJ sp2_sp3_1 CAG N CA C -90.000 20.0 6 +0TJ sp2_sp3_2 O C CA N 120.000 20.0 6 +0TJ sp2_sp2_1 O C NAA C1 0.000 5.0 2 +0TJ sp2_sp3_3 C NAA C1 C2 120.000 20.0 6 +0TJ sp3_sp3_1 NAA C1 C2 C3 180.000 10.0 3 +0TJ sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +0TJ sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +0TJ const_2 BR2 CAK CAM BR1 0.000 0.0 1 +0TJ const_3 BR1 CAM CAO NAI 0.000 0.0 1 +0TJ sp3_sp3_4 C3 C4 C5 C6 180.000 10.0 3 +0TJ sp2_sp3_4 O1 C6 C5 C4 120.000 20.0 6 +0TJ const_4 BR2 CAK CAL BR3 0.000 0.0 1 +0TJ const_5 BR3 CAL CAN BR4 0.000 0.0 1 +0TJ const_6 BR4 CAN CAP N 0.000 0.0 1 +0TJ const_7 CAO CAP N CA 180.000 0.0 1 +0TJ const_8 NAI CAO CAP N 0.000 0.0 1 +0TJ const_9 CAP CAO NAI CAG 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 -0TJ plan-1 BR1 0.020 -0TJ plan-1 BR2 0.020 -0TJ plan-1 BR3 0.020 -0TJ plan-1 BR4 0.020 -0TJ plan-1 CA 0.020 -0TJ plan-1 CAG 0.020 -0TJ plan-1 CAK 0.020 -0TJ plan-1 CAL 0.020 -0TJ plan-1 CAM 0.020 -0TJ plan-1 CAN 0.020 -0TJ plan-1 CAO 0.020 -0TJ plan-1 CAP 0.020 -0TJ plan-1 H1 0.020 -0TJ plan-1 N 0.020 -0TJ plan-1 NAI 0.020 -0TJ plan-2 C 0.020 -0TJ plan-2 CA 0.020 -0TJ plan-2 NAA 0.020 -0TJ plan-2 O 0.020 -0TJ plan-3 C 0.020 -0TJ plan-3 C1 0.020 -0TJ plan-3 H4 0.020 -0TJ plan-3 NAA 0.020 -0TJ plan-4 C5 0.020 -0TJ plan-4 C6 0.020 -0TJ plan-4 H15 0.020 -0TJ plan-4 O1 0.020 +0TJ plan-1 CA 0.020 +0TJ plan-1 CAG 0.020 +0TJ plan-1 CAM 0.020 +0TJ plan-1 CAN 0.020 +0TJ plan-1 CAO 0.020 +0TJ plan-1 CAP 0.020 +0TJ plan-1 H1 0.020 +0TJ plan-1 N 0.020 +0TJ plan-1 NAI 0.020 +0TJ plan-2 BR1 0.020 +0TJ plan-2 BR2 0.020 +0TJ plan-2 BR3 0.020 +0TJ plan-2 BR4 0.020 +0TJ plan-2 CAK 0.020 +0TJ plan-2 CAL 0.020 +0TJ plan-2 CAM 0.020 +0TJ plan-2 CAN 0.020 +0TJ plan-2 CAO 0.020 +0TJ plan-2 CAP 0.020 +0TJ plan-2 N 0.020 +0TJ plan-2 NAI 0.020 +0TJ plan-3 C 0.020 +0TJ plan-3 CA 0.020 +0TJ plan-3 NAA 0.020 +0TJ plan-3 O 0.020 +0TJ plan-4 C 0.020 +0TJ plan-4 C1 0.020 +0TJ plan-4 H4 0.020 +0TJ plan-4 NAA 0.020 +0TJ plan-5 C5 0.020 +0TJ plan-5 C6 0.020 +0TJ plan-5 O1 0.020 +0TJ plan-5 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 +0TJ ring-1 CAP YES +0TJ ring-1 CAO YES +0TJ ring-1 NAI YES +0TJ ring-1 CAG YES +0TJ ring-1 N YES +0TJ ring-2 CAM YES +0TJ ring-2 CAK YES +0TJ ring-2 CAL YES +0TJ ring-2 CAN YES +0TJ ring-2 CAP YES +0TJ 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 -0TJ SMILES ACDLabs 12.01 O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1 -0TJ InChI InChI 1.03 InChI=1S/C15H15Br4N3O2/c16-10-11(17)13(19)15-14(12(10)18)21-8-22(15)7-9(24)20-5-3-1-2-4-6-23/h6,8H,1-5,7H2,(H,20,24) -0TJ InChIKey InChI 1.03 GZOLHKYCVGKBHQ-UHFFFAOYSA-N -0TJ SMILES_CANONICAL CACTVS 3.370 Brc1c(Br)c(Br)c2n(CC(=O)NCCCCCC=O)cnc2c1Br -0TJ SMILES CACTVS 3.370 Brc1c(Br)c(Br)c2n(CC(=O)NCCCCCC=O)cnc2c1Br -0TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1nc2c(n1CC(=O)NCCCCCC=O)c(c(c(c2Br)Br)Br)Br -0TJ SMILES "OpenEye OEToolkits" 1.7.6 c1nc2c(n1CC(=O)NCCCCCC=O)c(c(c(c2Br)Br)Br)Br +0TJ SMILES ACDLabs 12.01 "O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1" +0TJ InChI InChI 1.06 "InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)" +0TJ InChIKey InChI 1.06 WSKNAZVGFRRIPT-UHFFFAOYSA-N +0TJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12" +0TJ SMILES CACTVS 3.385 "OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12" +0TJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br" +0TJ SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)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 -0TJ acedrg 243 "dictionary generator" -0TJ acedrg_database 11 "data source" -0TJ rdkit 2017.03.2 "Chemoinformatics tool" -0TJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0TJ acedrg 314 "dictionary generator" +0TJ acedrg_database 12 "data source" +0TJ rdkit 2023.03.3 "Chemoinformatics tool" +0TJ servalcat 0.4.102 'optimization tool' diff --git a/2/2N2.cif b/2/2N2.cif index 142dd486c9..d82e70d663 100644 --- a/2/2N2.cif +++ b/2/2N2.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 -2N2 2N2 "2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid" NON-POLYMER 61 36 . -# +2N2 2N2 "2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid" NON-POLYMER 61 37 . + data_comp_2N2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2N2 C11 C CR16 0 29.006 -18.934 26.677 -2N2 C12 C CR16 0 30.333 -19.225 26.944 -2N2 C13 C CR6 0 31.007 -18.534 27.953 -2N2 C14 C CR16 0 30.344 -17.558 28.682 -2N2 C15 C CR6 0 26.722 -17.094 25.666 -2N2 C16 C CR16 0 27.306 -15.859 25.386 -2N2 C17 C CR16 0 27.221 -15.290 24.125 -2N2 C18 C CR6 0 26.551 -15.950 23.101 -2N2 C19 C CR16 0 25.960 -17.191 23.356 -2N2 C20 C CR6 0 26.042 -17.765 24.625 -2N2 C21 C C 0 25.387 -19.103 24.839 -2N2 C01 C CR16 0 24.352 -15.536 29.025 -2N2 C02 C CR16 0 24.907 -16.407 28.102 -2N2 C03 C CR66 0 26.275 -16.695 28.114 -2N2 C04 C CR66 0 27.063 -16.078 29.076 -2N2 C05 C CR16 0 26.522 -15.202 30.011 -2N2 C06 C CR6 0 25.163 -14.930 29.985 -2N2 C07 C CH1 0 26.867 -17.650 27.091 -2N2 C08 C CR66 0 28.321 -17.955 27.402 -2N2 C09 C CR66 0 29.012 -17.279 28.399 -2N2 O10 O O2 0 28.430 -16.290 29.178 -2N2 O22 O OC -1 24.323 -19.130 25.483 -2N2 O23 O O 0 25.947 -20.105 24.360 -2N2 N24 N NH1 0 26.481 -15.331 21.816 -2N2 C25 C C 0 25.713 -15.627 20.754 -2N2 N26 N NH1 0 24.399 -15.705 21.024 -2N2 C27 C CH2 0 23.358 -16.260 20.165 -2N2 C28 C CH2 0 23.426 -17.775 20.095 -2N2 C29 C CH2 0 22.379 -18.380 19.187 -2N2 C30 C CH2 0 22.593 -19.861 18.908 -2N2 O31 O OH1 0 32.323 -18.820 28.221 -2N2 O32 O OH1 0 24.613 -14.066 30.902 -2N2 C33 C CH2 0 21.534 -20.459 18.036 -2N2 S34 S S1 0 26.357 -15.938 19.228 -2N2 C35 C C1 0 21.703 -21.917 17.784 -2N2 O36 O O 0 21.699 -22.773 18.614 -2N2 H1 H H 0 28.555 -19.409 25.988 -2N2 H2 H H 0 30.782 -19.887 26.449 -2N2 H3 H H 0 30.790 -17.087 29.365 -2N2 H5 H H 0 27.766 -15.398 26.065 -2N2 H6 H H 0 27.621 -14.453 23.960 -2N2 H7 H H 0 25.503 -17.645 22.672 -2N2 H8 H H 0 23.429 -15.353 29.006 -2N2 H9 H H 0 24.348 -16.815 27.452 -2N2 H10 H H 0 27.078 -14.798 30.655 -2N2 H4 H H 0 26.368 -18.497 27.160 -2N2 H12 H H 0 27.022 -14.661 21.696 -2N2 H13 H H 0 24.121 -15.378 21.778 -2N2 H14 H H 0 23.440 -15.886 19.263 -2N2 H15 H H 0 22.481 -15.997 20.518 -2N2 H16 H H 0 23.312 -18.140 20.998 -2N2 H17 H H 0 24.314 -18.041 19.775 -2N2 H18 H H 0 22.380 -17.895 18.334 -2N2 H19 H H 0 21.496 -18.261 19.597 -2N2 H20 H H 0 22.615 -20.344 19.760 -2N2 H21 H H 0 23.466 -19.979 18.476 -2N2 H26 H H 0 32.855 -18.196 28.485 -2N2 H22 H H 0 25.097 -13.453 31.264 -2N2 H23 H H 0 21.532 -19.988 17.176 -2N2 H24 H H 0 20.660 -20.310 18.457 -2N2 H25 H H 0 21.824 -22.187 16.889 +2N2 C11 C11 C CR16 0 -4.104 -1.330 2.327 +2N2 C12 C12 C CR16 0 -4.839 -2.454 2.642 +2N2 C13 C13 C CR6 0 -6.072 -2.670 2.039 +2N2 C14 C14 C CR16 0 -6.553 -1.753 1.123 +2N2 C15 C15 C CR6 0 -2.350 0.501 0.528 +2N2 C16 C16 C CR16 0 -2.310 -0.235 -0.650 +2N2 C17 C17 C CR16 0 -1.117 -0.607 -1.237 +2N2 C18 C18 C CR6 0 0.100 -0.260 -0.662 +2N2 C19 C19 C CR16 0 0.093 0.484 0.521 +2N2 C20 C20 C CR6 0 -1.104 0.895 1.113 +2N2 C21 C21 C C 0 -0.912 1.674 2.403 +2N2 C01 C01 C CR16 0 -4.644 3.868 -1.075 +2N2 C02 C02 C CR16 0 -3.971 3.015 -0.227 +2N2 C03 C03 C CR66 0 -4.504 1.778 0.132 +2N2 C04 C04 C CR66 0 -5.726 1.435 -0.403 +2N2 C05 C05 C CR16 0 -6.428 2.278 -1.248 +2N2 C06 C06 C CR6 0 -5.882 3.501 -1.591 +2N2 C07 C07 C CH1 0 -3.750 0.839 1.061 +2N2 C08 C08 C CR66 0 -4.571 -0.394 1.406 +2N2 C09 C09 C CR66 0 -5.791 -0.638 0.816 +2N2 O10 O10 O O 0 -6.353 0.236 -0.102 +2N2 O22 O22 O OC -1 -1.731 2.577 2.700 +2N2 O23 O23 O O 0 0.135 1.494 3.083 +2N2 N24 N24 N NH1 0 1.282 -0.676 -1.348 +2N2 C25 C25 C C 0 2.673 -0.441 -1.290 +2N2 N26 N26 N NH1 0 3.396 -1.143 -2.192 +2N2 C27 C27 C CH2 0 4.821 -1.030 -2.486 +2N2 C28 C28 C CH2 0 5.674 -1.962 -1.619 +2N2 C29 C29 C CH2 0 7.185 -1.721 -1.666 +2N2 C30 C30 C CH2 0 7.781 -0.782 -0.613 +2N2 O31 O31 O OH1 0 -6.771 -3.790 2.376 +2N2 O32 O32 O OH1 0 -6.519 4.370 -2.424 +2N2 C33 C33 C CH2 0 8.416 -1.467 0.594 +2N2 S34 S34 S S1 0 3.400 0.648 -0.222 +2N2 C35 C35 C C 0 8.940 -0.517 1.656 +2N2 O36 O36 O O 0 8.149 -0.122 2.538 +2N2 OXT OXT O OC -1 10.139 -0.172 1.600 +2N2 H1 H1 H H 0 -3.262 -1.194 2.743 +2N2 H2 H2 H H 0 -4.505 -3.078 3.269 +2N2 H3 H3 H H 0 -7.385 -1.887 0.708 +2N2 H5 H5 H H 0 -3.127 -0.492 -1.062 +2N2 H6 H6 H H 0 -1.132 -1.108 -2.035 +2N2 H7 H7 H H 0 0.901 0.734 0.907 +2N2 H8 H8 H H 0 -4.266 4.702 -1.306 +2N2 H9 H9 H H 0 -3.126 3.275 0.117 +2N2 H10 H10 H H 0 -7.264 2.019 -1.590 +2N2 H4 H4 H H 0 -3.636 1.330 1.913 +2N2 H12 H12 H H 0 1.082 -1.253 -1.981 +2N2 H13 H13 H H 0 2.988 -1.756 -2.663 +2N2 H14 H14 H H 0 4.969 -1.265 -3.425 +2N2 H15 H15 H H 0 5.110 -0.102 -2.369 +2N2 H16 H16 H H 0 5.366 -1.892 -0.688 +2N2 H17 H17 H H 0 5.506 -2.887 -1.902 +2N2 H18 H18 H H 0 7.633 -2.594 -1.596 +2N2 H19 H19 H H 0 7.418 -1.365 -2.552 +2N2 H20 H20 H H 0 8.461 -0.226 -1.051 +2N2 H21 H21 H H 0 7.077 -0.173 -0.296 +2N2 H26 H26 H H 0 -7.525 -3.864 1.968 +2N2 H22 H22 H H 0 -7.279 4.084 -2.708 +2N2 H23 H23 H H 0 7.753 -2.060 1.010 +2N2 H24 H24 H H 0 9.160 -2.027 0.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2N2 C11 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,2|O<2>,3|C<3>} +2N2 C12 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +2N2 C13 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|O<2>} +2N2 C14 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,2|C<3>} +2N2 C15 C[6a](C[6]C[6,6a]2H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>} +2N2 C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,4|C<3>} +2N2 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +2N2 C18 C[6a](C[6a]C[6a]H)2(NCH){1|H<1>,2|C<3>} +2N2 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +2N2 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){1|N<3>,2|H<1>,3|C<3>} +2N2 C21 C(C[6a]C[6a]2)(O)2 +2N2 C01 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +2N2 C02 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,2|O<2>,3|C<3>} +2N2 C03 C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,5|C<3>} +2N2 C04 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]C[6,6a]){1|O<2>,2|H<1>,4|C<3>} +2N2 C05 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,2|C<3>} +2N2 C06 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|O<2>} +2N2 C07 C[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)(H){1|O<2>,3|H<1>,7|C<3>} +2N2 C08 C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,5|C<3>} +2N2 C09 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]C[6,6a]){1|O<2>,2|H<1>,4|C<3>} +2N2 O10 O[6](C[6,6a]C[6,6a]C[6a])2{1|C<4>,2|H<1>,4|C<3>} +2N2 O22 O(CC[6a]O) +2N2 O23 O(CC[6a]O) +2N2 N24 N(C[6a]C[6a]2)(CNS)(H) +2N2 C25 C(NC[6a]H)(NCH)(S) +2N2 N26 N(CCHH)(CNS)(H) +2N2 C27 C(CCHH)(NCH)(H)2 +2N2 C28 C(CCHH)(CHHN)(H)2 +2N2 C29 C(CCHH)2(H)2 +2N2 C30 C(CCHH)2(H)2 +2N2 O31 O(C[6a]C[6a]2)(H) +2N2 O32 O(C[6a]C[6a]2)(H) +2N2 C33 C(CCHH)(COO)(H)2 +2N2 S34 S(CNN) +2N2 C35 C(CCHH)(O)2 +2N2 O36 O(CCO) +2N2 OXT O(CCO) +2N2 H1 H(C[6a]C[6,6a]C[6a]) +2N2 H2 H(C[6a]C[6a]2) +2N2 H3 H(C[6a]C[6,6a]C[6a]) +2N2 H5 H(C[6a]C[6a]2) +2N2 H6 H(C[6a]C[6a]2) +2N2 H7 H(C[6a]C[6a]2) +2N2 H8 H(C[6a]C[6a]2) +2N2 H9 H(C[6a]C[6,6a]C[6a]) +2N2 H10 H(C[6a]C[6,6a]C[6a]) +2N2 H4 H(C[6]C[6,6a]2C[6a]) +2N2 H12 H(NC[6a]C) +2N2 H13 H(NCC) +2N2 H14 H(CCHN) +2N2 H15 H(CCHN) +2N2 H16 H(CCCH) +2N2 H17 H(CCCH) +2N2 H18 H(CCCH) +2N2 H19 H(CCCH) +2N2 H20 H(CCCH) +2N2 H21 H(CCCH) +2N2 H26 H(OC[6a]) +2N2 H22 H(OC[6a]) +2N2 H23 H(CCCH) +2N2 H24 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 -2N2 C35 O36 DOUBLE n 1.192 0.0200 1.192 0.0200 -2N2 C33 C35 SINGLE n 1.490 0.0115 1.490 0.0115 -2N2 C25 S34 DOUBLE n 1.682 0.0143 1.682 0.0143 -2N2 C30 C33 SINGLE n 1.497 0.0200 1.497 0.0200 -2N2 C29 C30 SINGLE n 1.523 0.0117 1.523 0.0117 -2N2 C28 C29 SINGLE n 1.514 0.0200 1.514 0.0200 -2N2 C25 N26 SINGLE n 1.338 0.0100 1.338 0.0100 -2N2 N24 C25 SINGLE n 1.341 0.0100 1.341 0.0100 -2N2 C27 C28 SINGLE n 1.517 0.0143 1.517 0.0143 -2N2 N26 C27 SINGLE n 1.457 0.0113 1.457 0.0113 -2N2 C18 N24 SINGLE n 1.421 0.0116 1.421 0.0116 -2N2 C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 -2N2 C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -2N2 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -2N2 C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -2N2 C21 O23 DOUBLE n 1.244 0.0200 1.244 0.0200 -2N2 C20 C21 SINGLE n 1.498 0.0200 1.498 0.0200 -2N2 C15 C20 DOUBLE y 1.405 0.0100 1.405 0.0100 -2N2 C21 O22 SINGLE n 1.244 0.0200 1.244 0.0200 -2N2 C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 -2N2 C15 C07 SINGLE n 1.531 0.0100 1.531 0.0100 -2N2 C11 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -2N2 C11 C08 SINGLE y 1.394 0.0100 1.394 0.0100 -2N2 C07 C08 SINGLE n 1.514 0.0100 1.514 0.0100 -2N2 C03 C07 SINGLE n 1.514 0.0100 1.514 0.0100 -2N2 C12 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -2N2 C08 C09 DOUBLE y 1.383 0.0100 1.383 0.0100 -2N2 C02 C03 SINGLE y 1.394 0.0100 1.394 0.0100 -2N2 C01 C02 DOUBLE y 1.381 0.0100 1.381 0.0100 -2N2 C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -2N2 C13 O31 SINGLE n 1.374 0.0155 1.374 0.0155 -2N2 C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -2N2 C01 C06 SINGLE y 1.392 0.0100 1.392 0.0100 -2N2 C14 C09 SINGLE y 1.387 0.0100 1.387 0.0100 -2N2 C09 O10 SINGLE n 1.385 0.0100 1.385 0.0100 -2N2 C04 O10 SINGLE n 1.385 0.0100 1.385 0.0100 -2N2 C04 C05 SINGLE y 1.387 0.0100 1.387 0.0100 -2N2 C05 C06 DOUBLE y 1.383 0.0100 1.383 0.0100 -2N2 C06 O32 SINGLE n 1.374 0.0155 1.374 0.0155 -2N2 C11 H1 SINGLE n 1.082 0.0130 0.950 0.0100 -2N2 C12 H2 SINGLE n 1.082 0.0130 0.941 0.0116 -2N2 C14 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -2N2 C16 H5 SINGLE n 1.082 0.0130 0.941 0.0171 -2N2 C17 H6 SINGLE n 1.082 0.0130 0.942 0.0183 -2N2 C19 H7 SINGLE n 1.082 0.0130 0.939 0.0130 -2N2 C01 H8 SINGLE n 1.082 0.0130 0.941 0.0116 -2N2 C02 H9 SINGLE n 1.082 0.0130 0.950 0.0100 -2N2 C05 H10 SINGLE n 1.082 0.0130 0.942 0.0200 -2N2 C07 H4 SINGLE n 1.089 0.0100 0.987 0.0104 -2N2 N24 H12 SINGLE n 1.016 0.0100 0.869 0.0200 -2N2 N26 H13 SINGLE n 1.016 0.0100 0.866 0.0182 -2N2 C27 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -2N2 C27 H15 SINGLE n 1.089 0.0100 0.981 0.0152 -2N2 C28 H16 SINGLE n 1.089 0.0100 0.981 0.0160 -2N2 C28 H17 SINGLE n 1.089 0.0100 0.981 0.0160 -2N2 C29 H18 SINGLE n 1.089 0.0100 0.981 0.0163 -2N2 C29 H19 SINGLE n 1.089 0.0100 0.981 0.0163 -2N2 C30 H20 SINGLE n 1.089 0.0100 0.980 0.0160 -2N2 C30 H21 SINGLE n 1.089 0.0100 0.980 0.0160 -2N2 O31 H26 SINGLE n 0.966 0.0059 0.861 0.0200 -2N2 O32 H22 SINGLE n 0.966 0.0059 0.861 0.0200 -2N2 C33 H23 SINGLE n 1.089 0.0100 0.981 0.0185 -2N2 C33 H24 SINGLE n 1.089 0.0100 0.981 0.0185 -2N2 C35 H25 SINGLE n 1.082 0.0130 0.943 0.0105 +2N2 C35 O36 DOUBLE n 1.249 0.0161 1.249 0.0161 +2N2 C33 C35 SINGLE n 1.518 0.0135 1.518 0.0135 +2N2 C25 S34 DOUBLE n 1.674 0.0190 1.674 0.0190 +2N2 C30 C33 SINGLE n 1.517 0.0200 1.517 0.0200 +2N2 C29 C30 SINGLE n 1.525 0.0102 1.525 0.0102 +2N2 C28 C29 SINGLE n 1.525 0.0102 1.525 0.0102 +2N2 C25 N26 SINGLE n 1.332 0.0132 1.332 0.0132 +2N2 N24 C25 SINGLE n 1.365 0.0200 1.365 0.0200 +2N2 C27 C28 SINGLE n 1.521 0.0200 1.521 0.0200 +2N2 N26 C27 SINGLE n 1.454 0.0116 1.454 0.0116 +2N2 C18 N24 SINGLE n 1.417 0.0106 1.417 0.0106 +2N2 C18 C19 DOUBLE y 1.392 0.0154 1.392 0.0154 +2N2 C17 C18 SINGLE y 1.389 0.0105 1.389 0.0105 +2N2 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +2N2 C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 +2N2 C21 O23 DOUBLE n 1.255 0.0175 1.255 0.0175 +2N2 C20 C21 SINGLE n 1.508 0.0101 1.508 0.0101 +2N2 C15 C20 DOUBLE y 1.402 0.0174 1.402 0.0174 +2N2 C21 O22 SINGLE n 1.255 0.0175 1.255 0.0175 +2N2 C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +2N2 C15 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +2N2 C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 +2N2 C11 C08 SINGLE y 1.392 0.0100 1.392 0.0100 +2N2 C07 C08 SINGLE n 1.514 0.0100 1.514 0.0100 +2N2 C03 C07 SINGLE n 1.514 0.0100 1.514 0.0100 +2N2 C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +2N2 C08 C09 DOUBLE y 1.373 0.0121 1.373 0.0121 +2N2 C02 C03 SINGLE y 1.392 0.0100 1.392 0.0100 +2N2 C01 C02 DOUBLE y 1.379 0.0100 1.379 0.0100 +2N2 C03 C04 DOUBLE y 1.373 0.0121 1.373 0.0121 +2N2 C13 O31 SINGLE n 1.358 0.0116 1.358 0.0116 +2N2 C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 +2N2 C01 C06 SINGLE y 1.391 0.0100 1.391 0.0100 +2N2 C14 C09 SINGLE y 1.385 0.0100 1.385 0.0100 +2N2 C09 O10 SINGLE n 1.385 0.0100 1.385 0.0100 +2N2 C04 O10 SINGLE n 1.385 0.0100 1.385 0.0100 +2N2 C04 C05 SINGLE y 1.385 0.0100 1.385 0.0100 +2N2 C05 C06 DOUBLE y 1.381 0.0100 1.381 0.0100 +2N2 C06 O32 SINGLE n 1.358 0.0116 1.358 0.0116 +2N2 C35 OXT SINGLE n 1.249 0.0161 1.249 0.0161 +2N2 C11 H1 SINGLE n 1.085 0.0150 0.949 0.0100 +2N2 C12 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +2N2 C14 H3 SINGLE n 1.085 0.0150 0.940 0.0179 +2N2 C16 H5 SINGLE n 1.085 0.0150 0.950 0.0100 +2N2 C17 H6 SINGLE n 1.085 0.0150 0.942 0.0183 +2N2 C19 H7 SINGLE n 1.085 0.0150 0.940 0.0194 +2N2 C01 H8 SINGLE n 1.085 0.0150 0.945 0.0200 +2N2 C02 H9 SINGLE n 1.085 0.0150 0.949 0.0100 +2N2 C05 H10 SINGLE n 1.085 0.0150 0.940 0.0179 +2N2 C07 H4 SINGLE n 1.092 0.0100 0.994 0.0129 +2N2 N24 H12 SINGLE n 1.013 0.0120 0.879 0.0200 +2N2 N26 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +2N2 C27 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +2N2 C27 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +2N2 C28 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +2N2 C28 H17 SINGLE n 1.092 0.0100 0.982 0.0161 +2N2 C29 H18 SINGLE n 1.092 0.0100 0.982 0.0163 +2N2 C29 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +2N2 C30 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +2N2 C30 H21 SINGLE n 1.092 0.0100 0.982 0.0161 +2N2 O31 H26 SINGLE n 0.966 0.0059 0.858 0.0200 +2N2 O32 H22 SINGLE n 0.966 0.0059 0.858 0.0200 +2N2 C33 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +2N2 C33 H24 SINGLE n 1.092 0.0100 0.981 0.0172 + 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 -2N2 C12 C11 C08 120.879 1.50 -2N2 C12 C11 H1 119.482 1.50 -2N2 C08 C11 H1 119.639 1.50 -2N2 C11 C12 C13 119.857 1.50 -2N2 C11 C12 H2 120.191 1.50 -2N2 C13 C12 H2 119.953 1.50 -2N2 C12 C13 O31 120.034 3.00 -2N2 C12 C13 C14 119.932 1.50 -2N2 O31 C13 C14 120.034 3.00 -2N2 C13 C14 C09 119.492 1.50 -2N2 C13 C14 H3 120.479 1.50 -2N2 C09 C14 H3 120.029 1.50 -2N2 C20 C15 C16 119.104 1.84 -2N2 C20 C15 C07 122.105 2.03 -2N2 C16 C15 C07 118.791 1.50 -2N2 C17 C16 C15 120.935 1.50 -2N2 C17 C16 H5 119.464 1.50 -2N2 C15 C16 H5 119.602 1.50 -2N2 C18 C17 C16 120.196 1.50 -2N2 C18 C17 H6 119.777 1.50 -2N2 C16 C17 H6 120.027 1.50 -2N2 N24 C18 C19 120.302 3.00 -2N2 N24 C18 C17 119.941 3.00 -2N2 C19 C18 C17 119.758 1.50 -2N2 C18 C19 C20 119.676 1.50 -2N2 C18 C19 H7 120.231 1.50 -2N2 C20 C19 H7 120.093 1.50 -2N2 C19 C20 C21 119.589 1.50 -2N2 C19 C20 C15 120.331 2.06 -2N2 C21 C20 C15 120.080 2.28 -2N2 O23 C21 C20 117.750 1.50 -2N2 O23 C21 O22 124.500 1.50 -2N2 C20 C21 O22 117.750 1.50 -2N2 C02 C01 C06 119.857 1.50 -2N2 C02 C01 H8 120.191 1.50 -2N2 C06 C01 H8 119.953 1.50 -2N2 C03 C02 C01 120.879 1.50 -2N2 C03 C02 H9 119.639 1.50 -2N2 C01 C02 H9 119.482 1.50 -2N2 C07 C03 C02 120.492 1.50 -2N2 C07 C03 C04 121.413 1.50 -2N2 C02 C03 C04 118.095 1.50 -2N2 C03 C04 O10 122.803 1.50 -2N2 C03 C04 C05 121.744 1.50 -2N2 O10 C04 C05 115.453 1.50 -2N2 C04 C05 C06 119.492 1.50 -2N2 C04 C05 H10 120.029 1.50 -2N2 C06 C05 H10 120.479 1.50 -2N2 C01 C06 C05 119.932 1.50 -2N2 C01 C06 O32 120.034 3.00 -2N2 C05 C06 O32 120.034 3.00 -2N2 C15 C07 C08 110.933 1.50 -2N2 C15 C07 C03 110.933 1.50 -2N2 C15 C07 H4 108.474 1.50 -2N2 C08 C07 C03 109.647 1.50 -2N2 C08 C07 H4 107.883 1.50 -2N2 C03 C07 H4 107.883 1.50 -2N2 C11 C08 C07 120.492 1.50 -2N2 C11 C08 C09 118.095 1.50 -2N2 C07 C08 C09 121.413 1.50 -2N2 C08 C09 C14 121.744 1.50 -2N2 C08 C09 O10 122.803 1.50 -2N2 C14 C09 O10 115.453 1.50 -2N2 C09 O10 C04 118.106 1.64 -2N2 C25 N24 C18 128.150 2.98 -2N2 C25 N24 H12 116.053 2.14 -2N2 C18 N24 H12 115.796 1.83 -2N2 S34 C25 N26 121.796 1.50 -2N2 S34 C25 N24 124.482 2.24 -2N2 N26 C25 N24 113.722 1.93 -2N2 C25 N26 C27 125.283 1.50 -2N2 C25 N26 H13 117.505 1.50 -2N2 C27 N26 H13 117.212 2.97 -2N2 C28 C27 N26 112.134 2.36 -2N2 C28 C27 H14 109.197 1.51 -2N2 C28 C27 H15 109.197 1.51 -2N2 N26 C27 H14 109.123 1.50 -2N2 N26 C27 H15 109.123 1.50 -2N2 H14 C27 H15 107.877 1.50 -2N2 C29 C28 C27 113.159 3.00 -2N2 C29 C28 H16 109.041 1.50 -2N2 C29 C28 H17 109.041 1.50 -2N2 C27 C28 H16 108.956 1.50 -2N2 C27 C28 H17 108.956 1.50 -2N2 H16 C28 H17 107.927 1.57 -2N2 C30 C29 C28 113.853 2.32 -2N2 C30 C29 H18 108.698 1.50 -2N2 C30 C29 H19 108.698 1.50 -2N2 C28 C29 H18 108.806 1.50 -2N2 C28 C29 H19 108.806 1.50 -2N2 H18 C29 H19 107.646 1.50 -2N2 C33 C30 C29 113.146 1.68 -2N2 C33 C30 H20 108.915 1.50 -2N2 C33 C30 H21 108.915 1.50 -2N2 C29 C30 H20 108.698 1.50 -2N2 C29 C30 H21 108.698 1.50 -2N2 H20 C30 H21 107.646 1.50 -2N2 C13 O31 H26 120.000 3.00 -2N2 C06 O32 H22 120.000 3.00 -2N2 C35 C33 C30 114.504 2.22 -2N2 C35 C33 H23 108.942 1.50 -2N2 C35 C33 H24 108.942 1.50 -2N2 C30 C33 H23 108.844 1.50 -2N2 C30 C33 H24 108.844 1.50 -2N2 H23 C33 H24 107.705 1.50 -2N2 O36 C35 C33 125.770 1.96 -2N2 O36 C35 H25 117.130 1.50 -2N2 C33 C35 H25 117.100 1.50 +2N2 C12 C11 C08 121.041 1.50 +2N2 C12 C11 H1 119.450 1.50 +2N2 C08 C11 H1 119.509 1.50 +2N2 C11 C12 C13 120.001 1.50 +2N2 C11 C12 H2 120.096 1.50 +2N2 C13 C12 H2 119.903 1.50 +2N2 C12 C13 O31 120.670 3.00 +2N2 C12 C13 C14 120.256 1.50 +2N2 O31 C13 C14 119.074 3.00 +2N2 C13 C14 C09 119.325 1.50 +2N2 C13 C14 H3 120.275 1.50 +2N2 C09 C14 H3 120.401 1.50 +2N2 C20 C15 C16 119.350 1.51 +2N2 C20 C15 C07 122.280 3.00 +2N2 C16 C15 C07 118.370 1.50 +2N2 C17 C16 C15 120.888 1.50 +2N2 C17 C16 H5 119.710 1.50 +2N2 C15 C16 H5 119.402 1.50 +2N2 C18 C17 C16 120.337 1.50 +2N2 C18 C17 H6 119.698 1.50 +2N2 C16 C17 H6 119.965 1.50 +2N2 N24 C18 C19 120.249 3.00 +2N2 N24 C18 C17 120.001 3.00 +2N2 C19 C18 C17 119.750 1.50 +2N2 C18 C19 C20 119.620 1.50 +2N2 C18 C19 H7 120.282 1.50 +2N2 C20 C19 H7 120.098 1.50 +2N2 C19 C20 C21 118.001 3.00 +2N2 C19 C20 C15 120.055 1.50 +2N2 C21 C20 C15 121.945 2.84 +2N2 O23 C21 C20 117.732 1.50 +2N2 O23 C21 O22 124.535 2.43 +2N2 C20 C21 O22 117.732 1.50 +2N2 C02 C01 C06 120.001 1.50 +2N2 C02 C01 H8 120.096 1.50 +2N2 C06 C01 H8 119.903 1.50 +2N2 C03 C02 C01 121.041 1.50 +2N2 C03 C02 H9 119.509 1.50 +2N2 C01 C02 H9 119.450 1.50 +2N2 C07 C03 C02 120.984 1.50 +2N2 C07 C03 C04 121.612 1.50 +2N2 C02 C03 C04 117.404 1.50 +2N2 C03 C04 O10 122.309 1.50 +2N2 C03 C04 C05 121.973 1.50 +2N2 O10 C04 C05 115.718 1.50 +2N2 C04 C05 C06 119.325 1.50 +2N2 C04 C05 H10 120.401 1.50 +2N2 C06 C05 H10 120.275 1.50 +2N2 C01 C06 C05 120.256 1.50 +2N2 C01 C06 O32 120.670 3.00 +2N2 C05 C06 O32 119.074 3.00 +2N2 C15 C07 C08 112.941 3.00 +2N2 C15 C07 C03 112.941 3.00 +2N2 C15 C07 H4 107.430 1.50 +2N2 C08 C07 C03 108.520 3.00 +2N2 C08 C07 H4 107.078 1.50 +2N2 C03 C07 H4 107.078 1.50 +2N2 C11 C08 C07 120.984 1.50 +2N2 C11 C08 C09 117.404 1.50 +2N2 C07 C08 C09 121.612 1.50 +2N2 C08 C09 C14 121.973 1.50 +2N2 C08 C09 O10 122.309 1.50 +2N2 C14 C09 O10 115.718 1.50 +2N2 C09 O10 C04 118.361 2.83 +2N2 C25 N24 C18 128.509 3.00 +2N2 C25 N24 H12 115.851 3.00 +2N2 C18 N24 H12 115.640 3.00 +2N2 S34 C25 N26 122.486 3.00 +2N2 S34 C25 N24 122.486 3.00 +2N2 N26 C25 N24 115.027 3.00 +2N2 C25 N26 C27 125.147 1.69 +2N2 C25 N26 H13 117.829 1.72 +2N2 C27 N26 H13 117.025 2.45 +2N2 C28 C27 N26 111.445 3.00 +2N2 C28 C27 H14 109.172 2.35 +2N2 C28 C27 H15 109.172 2.35 +2N2 N26 C27 H14 109.172 1.50 +2N2 N26 C27 H15 109.172 1.50 +2N2 H14 C27 H15 107.932 1.94 +2N2 C29 C28 C27 113.186 3.00 +2N2 C29 C28 H16 108.993 1.92 +2N2 C29 C28 H17 108.993 1.92 +2N2 C27 C28 H16 108.991 1.50 +2N2 C27 C28 H17 108.991 1.50 +2N2 H16 C28 H17 107.958 2.23 +2N2 C30 C29 C28 113.864 3.00 +2N2 C30 C29 H18 108.648 1.50 +2N2 C30 C29 H19 108.648 1.50 +2N2 C28 C29 H18 108.819 1.50 +2N2 C28 C29 H19 108.819 1.50 +2N2 H18 C29 H19 107.566 1.82 +2N2 C33 C30 C29 112.409 2.83 +2N2 C33 C30 H20 109.158 1.50 +2N2 C33 C30 H21 109.158 1.50 +2N2 C29 C30 H20 108.648 1.50 +2N2 C29 C30 H21 108.648 1.50 +2N2 H20 C30 H21 107.566 1.82 +2N2 C13 O31 H26 109.827 3.00 +2N2 C06 O32 H22 109.827 3.00 +2N2 C35 C33 C30 114.806 3.00 +2N2 C35 C33 H23 108.472 1.50 +2N2 C35 C33 H24 108.472 1.50 +2N2 C30 C33 H23 108.817 1.50 +2N2 C30 C33 H24 108.817 1.50 +2N2 H23 C33 H24 107.541 1.92 +2N2 O36 C35 C33 118.251 3.00 +2N2 O36 C35 OXT 123.498 1.82 +2N2 C33 C35 OXT 118.251 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,41 +349,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2N2 const_25 C08 C11 C12 C13 0.000 10.0 2 -2N2 const_67 C07 C08 C11 C12 180.000 10.0 2 -2N2 const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -2N2 const_70 C02 C01 C06 O32 180.000 10.0 2 -2N2 const_sp2_sp2_6 C01 C02 C03 C07 180.000 5.0 2 -2N2 const_sp2_sp2_9 C07 C03 C04 O10 0.000 5.0 2 -2N2 sp2_sp3_5 C02 C03 C07 C15 -60.000 10.0 6 -2N2 const_13 C03 C04 C05 C06 0.000 10.0 2 -2N2 sp2_sp2_3 C03 C04 O10 C09 0.000 5.0 2 -2N2 const_18 C04 C05 C06 O32 180.000 10.0 2 -2N2 sp2_sp2_23 C01 C06 O32 H22 180.000 5.0 2 -2N2 sp2_sp3_12 C11 C08 C07 C15 60.000 10.0 6 -2N2 const_21 C11 C08 C09 C14 0.000 10.0 2 -2N2 sp2_sp2_1 C08 C09 O10 C04 0.000 5.0 2 -2N2 const_30 C11 C12 C13 O31 180.000 10.0 2 -2N2 sp2_sp2_11 S34 C25 N24 C18 0.000 5.0 2 -2N2 sp2_sp2_7 S34 C25 N26 C27 0.000 5.0 2 -2N2 sp2_sp3_20 C25 N26 C27 C28 120.000 10.0 6 -2N2 sp3_sp3_28 N26 C27 C28 C29 180.000 10.0 3 -2N2 sp3_sp3_19 C27 C28 C29 C30 180.000 10.0 3 -2N2 sp3_sp3_10 C28 C29 C30 C33 180.000 10.0 3 -2N2 sp3_sp3_1 C29 C30 C33 C35 180.000 10.0 3 -2N2 const_35 O31 C13 C14 C09 180.000 10.0 2 -2N2 sp2_sp2_21 C12 C13 O31 H26 180.000 5.0 2 -2N2 sp2_sp3_14 O36 C35 C33 C30 120.000 10.0 6 -2N2 const_37 C08 C09 C14 C13 0.000 10.0 2 -2N2 sp2_sp3_26 C20 C15 C07 C08 -90.000 10.0 6 -2N2 const_61 C20 C15 C16 C17 0.000 10.0 2 -2N2 const_42 C16 C15 C20 C21 180.000 10.0 2 -2N2 const_57 C15 C16 C17 C18 0.000 10.0 2 -2N2 const_54 C16 C17 C18 N24 180.000 10.0 2 -2N2 sp2_sp2_13 C19 C18 N24 C25 180.000 5.0 2 -2N2 const_51 N24 C18 C19 C20 180.000 10.0 2 -2N2 const_46 C18 C19 C20 C21 180.000 10.0 2 -2N2 sp2_sp2_17 C19 C20 C21 O23 180.000 5.0 2 +2N2 const_0 C08 C11 C12 C13 0.000 0.0 1 +2N2 const_1 C07 C08 C11 C12 180.000 0.0 1 +2N2 const_2 C06 C01 C02 C03 0.000 0.0 1 +2N2 const_3 C02 C01 C06 O32 180.000 0.0 1 +2N2 const_4 C01 C02 C03 C07 180.000 0.0 1 +2N2 const_5 C07 C03 C04 O10 0.000 0.0 1 +2N2 sp2_sp3_1 C02 C03 C07 C15 -60.000 20.0 6 +2N2 const_6 C03 C04 C05 C06 0.000 0.0 1 +2N2 sp2_sp2_1 C03 C04 O10 C09 0.000 5.0 1 +2N2 const_7 C04 C05 C06 O32 180.000 0.0 1 +2N2 sp2_sp2_2 C01 C06 O32 H22 180.000 5.0 2 +2N2 sp2_sp3_2 C11 C08 C07 C15 60.000 20.0 6 +2N2 const_8 C11 C08 C09 C14 0.000 0.0 1 +2N2 sp2_sp2_3 C08 C09 O10 C04 0.000 5.0 1 +2N2 const_9 C11 C12 C13 O31 180.000 0.0 1 +2N2 sp2_sp2_4 S34 C25 N24 C18 0.000 5.0 2 +2N2 sp2_sp2_5 S34 C25 N26 C27 0.000 5.0 2 +2N2 sp2_sp3_3 C25 N26 C27 C28 120.000 20.0 6 +2N2 sp3_sp3_1 N26 C27 C28 C29 180.000 10.0 3 +2N2 sp3_sp3_2 C27 C28 C29 C30 180.000 10.0 3 +2N2 sp3_sp3_3 C28 C29 C30 C33 180.000 10.0 3 +2N2 sp3_sp3_4 C29 C30 C33 C35 180.000 10.0 3 +2N2 const_10 O31 C13 C14 C09 180.000 0.0 1 +2N2 sp2_sp2_6 C12 C13 O31 H26 180.000 5.0 2 +2N2 sp2_sp3_4 O36 C35 C33 C30 120.000 20.0 6 +2N2 const_11 C08 C09 C14 C13 0.000 0.0 1 +2N2 sp2_sp3_5 C20 C15 C07 C08 -90.000 20.0 6 +2N2 const_12 C20 C15 C16 C17 0.000 0.0 1 +2N2 const_13 C16 C15 C20 C21 180.000 0.0 1 +2N2 const_14 C15 C16 C17 C18 0.000 0.0 1 +2N2 const_15 C16 C17 C18 N24 180.000 0.0 1 +2N2 sp2_sp2_7 C19 C18 N24 C25 180.000 5.0 2 +2N2 const_16 N24 C18 C19 C20 180.000 0.0 1 +2N2 const_17 C18 C19 C20 C21 180.000 0.0 1 +2N2 sp2_sp2_8 C19 C20 C21 O23 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -324,87 +393,120 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2N2 chir_1 C07 C08 C03 C15 both +2N2 chir_1 C07 C08 C03 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 -2N2 plan-1 C07 0.020 -2N2 plan-1 C08 0.020 -2N2 plan-1 C09 0.020 -2N2 plan-1 C11 0.020 -2N2 plan-1 C12 0.020 -2N2 plan-1 C13 0.020 -2N2 plan-1 C14 0.020 -2N2 plan-1 H1 0.020 -2N2 plan-1 H2 0.020 -2N2 plan-1 H3 0.020 -2N2 plan-1 O10 0.020 -2N2 plan-1 O31 0.020 -2N2 plan-2 C01 0.020 -2N2 plan-2 C02 0.020 -2N2 plan-2 C03 0.020 -2N2 plan-2 C04 0.020 -2N2 plan-2 C05 0.020 -2N2 plan-2 C06 0.020 -2N2 plan-2 C07 0.020 -2N2 plan-2 H10 0.020 -2N2 plan-2 H8 0.020 -2N2 plan-2 H9 0.020 -2N2 plan-2 O10 0.020 -2N2 plan-2 O32 0.020 -2N2 plan-3 C07 0.020 -2N2 plan-3 C15 0.020 -2N2 plan-3 C16 0.020 -2N2 plan-3 C17 0.020 -2N2 plan-3 C18 0.020 -2N2 plan-3 C19 0.020 -2N2 plan-3 C20 0.020 -2N2 plan-3 C21 0.020 -2N2 plan-3 H5 0.020 -2N2 plan-3 H6 0.020 -2N2 plan-3 H7 0.020 -2N2 plan-3 N24 0.020 -2N2 plan-4 C20 0.020 -2N2 plan-4 C21 0.020 -2N2 plan-4 O22 0.020 -2N2 plan-4 O23 0.020 -2N2 plan-5 C18 0.020 -2N2 plan-5 C25 0.020 -2N2 plan-5 H12 0.020 -2N2 plan-5 N24 0.020 -2N2 plan-6 C25 0.020 -2N2 plan-6 N24 0.020 -2N2 plan-6 N26 0.020 -2N2 plan-6 S34 0.020 -2N2 plan-7 C25 0.020 -2N2 plan-7 C27 0.020 -2N2 plan-7 H13 0.020 -2N2 plan-7 N26 0.020 -2N2 plan-8 C33 0.020 -2N2 plan-8 C35 0.020 -2N2 plan-8 H25 0.020 -2N2 plan-8 O36 0.020 +2N2 plan-1 C07 0.020 +2N2 plan-1 C08 0.020 +2N2 plan-1 C09 0.020 +2N2 plan-1 C11 0.020 +2N2 plan-1 C12 0.020 +2N2 plan-1 C13 0.020 +2N2 plan-1 C14 0.020 +2N2 plan-1 H1 0.020 +2N2 plan-1 H2 0.020 +2N2 plan-1 H3 0.020 +2N2 plan-1 O10 0.020 +2N2 plan-1 O31 0.020 +2N2 plan-2 C01 0.020 +2N2 plan-2 C02 0.020 +2N2 plan-2 C03 0.020 +2N2 plan-2 C04 0.020 +2N2 plan-2 C05 0.020 +2N2 plan-2 C06 0.020 +2N2 plan-2 C07 0.020 +2N2 plan-2 H10 0.020 +2N2 plan-2 H8 0.020 +2N2 plan-2 H9 0.020 +2N2 plan-2 O10 0.020 +2N2 plan-2 O32 0.020 +2N2 plan-3 C07 0.020 +2N2 plan-3 C15 0.020 +2N2 plan-3 C16 0.020 +2N2 plan-3 C17 0.020 +2N2 plan-3 C18 0.020 +2N2 plan-3 C19 0.020 +2N2 plan-3 C20 0.020 +2N2 plan-3 C21 0.020 +2N2 plan-3 H5 0.020 +2N2 plan-3 H6 0.020 +2N2 plan-3 H7 0.020 +2N2 plan-3 N24 0.020 +2N2 plan-4 C20 0.020 +2N2 plan-4 C21 0.020 +2N2 plan-4 O22 0.020 +2N2 plan-4 O23 0.020 +2N2 plan-5 C18 0.020 +2N2 plan-5 C25 0.020 +2N2 plan-5 H12 0.020 +2N2 plan-5 N24 0.020 +2N2 plan-6 C25 0.020 +2N2 plan-6 N24 0.020 +2N2 plan-6 N26 0.020 +2N2 plan-6 S34 0.020 +2N2 plan-7 C25 0.020 +2N2 plan-7 C27 0.020 +2N2 plan-7 H13 0.020 +2N2 plan-7 N26 0.020 +2N2 plan-8 C33 0.020 +2N2 plan-8 C35 0.020 +2N2 plan-8 O36 0.020 +2N2 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 +2N2 ring-1 C11 YES +2N2 ring-1 C12 YES +2N2 ring-1 C13 YES +2N2 ring-1 C14 YES +2N2 ring-1 C08 YES +2N2 ring-1 C09 YES +2N2 ring-2 C01 YES +2N2 ring-2 C02 YES +2N2 ring-2 C03 YES +2N2 ring-2 C04 YES +2N2 ring-2 C05 YES +2N2 ring-2 C06 YES +2N2 ring-3 C03 NO +2N2 ring-3 C04 NO +2N2 ring-3 C07 NO +2N2 ring-3 C08 NO +2N2 ring-3 C09 NO +2N2 ring-3 O10 NO +2N2 ring-4 C15 YES +2N2 ring-4 C16 YES +2N2 ring-4 C17 YES +2N2 ring-4 C18 YES +2N2 ring-4 C19 YES +2N2 ring-4 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 -2N2 SMILES ACDLabs 12.01 O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4 -2N2 InChI InChI 1.03 InChI=1S/C27H26N2O6S/c30-12-4-2-1-3-11-28-27(36)29-16-5-8-19(22(13-16)26(33)34)25-20-9-6-17(31)14-23(20)35-24-15-18(32)7-10-21(24)25/h5-10,12-15,25,31-32H,1-4,11H2,(H,33,34)(H2,28,29,36) -2N2 InChIKey InChI 1.03 BBKNOHCKQNGHOL-UHFFFAOYSA-N -2N2 SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cc(NC(=S)NCCCCCC=O)ccc1C2c3ccc(O)cc3Oc4cc(O)ccc24 -2N2 SMILES CACTVS 3.385 OC(=O)c1cc(NC(=S)NCCCCCC=O)ccc1C2c3ccc(O)cc3Oc4cc(O)ccc24 -2N2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=S)NCCCCCC=O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O -2N2 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=S)NCCCCCC=O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O +2N2 SMILES ACDLabs 12.01 "O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4" +2N2 InChI InChI 1.06 "InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37)" +2N2 InChIKey InChI 1.06 RDYFZBSVNLLBMW-UHFFFAOYSA-N +2N2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O" +2N2 SMILES CACTVS 3.385 "OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O" +2N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O" +2N2 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)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 -2N2 acedrg 243 "dictionary generator" -2N2 acedrg_database 11 "data source" -2N2 rdkit 2017.03.2 "Chemoinformatics tool" -2N2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2N2 acedrg 314 "dictionary generator" +2N2 acedrg_database 12 "data source" +2N2 rdkit 2023.03.3 "Chemoinformatics tool" +2N2 servalcat 0.4.102 'optimization tool' diff --git a/2/2UC.cif b/2/2UC.cif index 3b18aa4403..f3ef6bc524 100644 --- a/2/2UC.cif +++ b/2/2UC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,85 +7,120 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2UC 2UC 1-[3-(2-oxoethyl)benzyl]guanidine NON-POLYMER 28 14 . -# +2UC 2UC "1-[3-(2-oxoethyl)benzyl]guanidine" NON-POLYMER 28 15 . + data_comp_2UC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2UC C8 C CR6 0 34.466 23.787 -7.646 -2UC C5 C CR16 0 33.824 25.022 -7.666 -2UC C6 C CR16 0 33.070 23.088 -9.482 -2UC N1 N NH1 0 35.246 22.360 -5.783 -2UC C2 C C1 0 31.272 26.909 -7.341 -2UC N2 N NH2 1 33.624 23.407 -4.492 -2UC N3 N NH2 0 34.125 21.204 -4.144 -2UC C4 C CR16 0 32.443 24.323 -9.488 -2UC C1 C CH2 0 32.133 26.661 -8.577 -2UC O1 O O 0 30.317 26.240 -7.079 -2UC C3 C CR6 0 32.811 25.311 -8.579 -2UC C7 C CR16 0 34.075 22.819 -8.567 -2UC C9 C CH2 0 35.558 23.498 -6.647 -2UC C10 C C 0 34.334 22.331 -4.808 -2UC H1 H H 0 34.080 25.683 -7.047 -2UC H2 H H 0 32.811 22.426 -10.105 -2UC H3 H H 0 35.703 21.627 -5.914 -2UC H4 H H 0 31.550 27.634 -6.794 -2UC H5 H H 0 33.017 23.358 -3.856 -2UC H14 H H 0 33.752 24.171 -4.896 -2UC H6 H H 0 33.527 21.177 -3.498 -2UC H7 H H 0 34.581 20.477 -4.345 -2UC H8 H H 0 31.759 24.498 -10.115 -2UC H9 H H 0 32.815 27.358 -8.627 -2UC H10 H H 0 31.571 26.738 -9.371 -2UC H11 H H 0 34.498 21.976 -8.569 -2UC H12 H H 0 35.714 24.290 -6.093 -2UC H13 H H 0 36.388 23.307 -7.132 +2UC C8 C8 C CR6 0 0.095 -0.890 -0.334 +2UC C5 C5 C CR16 0 0.970 0.028 -0.901 +2UC C6 C6 C CR16 0 1.995 -2.129 0.466 +2UC N1 N1 N NH1 0 -2.013 0.100 0.589 +2UC C2 C2 C C 0 3.420 2.172 -0.601 +2UC N2 N2 N NH2 1 -4.255 -0.004 -0.070 +2UC N3 N3 N NH2 0 -3.650 1.185 1.793 +2UC C4 C4 C CR16 0 2.848 -1.205 -0.109 +2UC C1 C1 C CH2 0 3.275 0.904 -1.435 +2UC O O O O 0 2.607 3.102 -0.798 +2UC C3 C3 C CR6 0 2.349 -0.112 -0.805 +2UC C7 C7 C CR16 0 0.627 -1.973 0.357 +2UC C9 C9 C CH2 0 -1.402 -0.713 -0.454 +2UC C10 C10 C C 0 -3.301 0.420 0.762 +2UC OXT OXT O OC -1 4.344 2.221 0.239 +2UC H1 H1 H H 0 0.617 0.770 -1.373 +2UC H2 H2 H H 0 2.349 -2.869 0.935 +2UC H3 H3 H H 0 -1.438 0.413 1.175 +2UC H5 H5 H H 0 -5.098 0.225 0.072 +2UC H H H H 0 -4.083 -0.513 -0.769 +2UC H6 H6 H H 0 -4.496 1.408 1.925 +2UC H7 H7 H H 0 -3.041 1.483 2.362 +2UC H8 H8 H H 0 3.782 -1.319 -0.029 +2UC H9 H9 H H 0 2.933 1.147 -2.316 +2UC H10 H10 H H 0 4.159 0.508 -1.558 +2UC H11 H11 H H 0 0.049 -2.607 0.751 +2UC H12 H12 H H 0 -1.829 -1.597 -0.444 +2UC H13 H13 H H 0 -1.604 -0.301 -1.322 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2UC C8 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|C<4>,1|H<1>} +2UC C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2UC C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<4>} +2UC N1 N(CC[6a]HH)(CNN)(H) +2UC C2 C(CC[6a]HH)(O)2 +2UC N2 N(CNN)(H)2 +2UC N3 N(CNN)(H)2 +2UC C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2UC C1 C(C[6a]C[6a]2)(COO)(H)2 +2UC O O(CCO) +2UC C3 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>} +2UC C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2UC C9 C(C[6a]C[6a]2)(NCH)(H)2 +2UC C10 C(NCH)(NHH)2 +2UC OXT O(CCO) +2UC H1 H(C[6a]C[6a]2) +2UC H2 H(C[6a]C[6a]2) +2UC H3 H(NCC) +2UC H5 H(NCH) +2UC H H(NCH) +2UC H6 H(NCH) +2UC H7 H(NCH) +2UC H8 H(C[6a]C[6a]2) +2UC H9 H(CC[6a]CH) +2UC H10 H(CC[6a]CH) +2UC H11 H(C[6a]C[6a]2) +2UC H12 H(CC[6a]HN) +2UC H13 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 -2UC C6 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -2UC C4 C3 SINGLE y 1.388 0.0100 1.388 0.0100 -2UC C6 C7 SINGLE y 1.382 0.0100 1.382 0.0100 -2UC C1 C3 SINGLE n 1.510 0.0100 1.510 0.0100 -2UC C2 C1 SINGLE n 1.526 0.0198 1.526 0.0198 -2UC C5 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 -2UC C8 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 -2UC C2 O1 DOUBLE n 1.195 0.0200 1.195 0.0200 -2UC C8 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -2UC C8 C9 SINGLE n 1.507 0.0100 1.507 0.0100 -2UC N1 C9 SINGLE n 1.455 0.0191 1.455 0.0191 -2UC N1 C10 SINGLE n 1.327 0.0105 1.327 0.0105 -2UC N2 C10 DOUBLE n 1.322 0.0100 1.322 0.0100 -2UC N3 C10 SINGLE n 1.321 0.0100 1.321 0.0100 -2UC C5 H1 SINGLE n 1.082 0.0130 0.941 0.0156 -2UC C6 H2 SINGLE n 1.082 0.0130 0.945 0.0132 -2UC N1 H3 SINGLE n 1.016 0.0100 0.873 0.0200 -2UC C2 H4 SINGLE n 1.082 0.0130 0.950 0.0200 -2UC N2 H5 SINGLE n 1.016 0.0100 0.879 0.0200 -2UC N2 H14 SINGLE n 1.016 0.0100 0.879 0.0200 -2UC N3 H6 SINGLE n 1.016 0.0100 0.881 0.0200 -2UC N3 H7 SINGLE n 1.016 0.0100 0.881 0.0200 -2UC C4 H8 SINGLE n 1.082 0.0130 0.944 0.0174 -2UC C1 H9 SINGLE n 1.089 0.0100 0.976 0.0140 -2UC C1 H10 SINGLE n 1.089 0.0100 0.976 0.0140 -2UC C7 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -2UC C9 H12 SINGLE n 1.089 0.0100 0.980 0.0169 -2UC C9 H13 SINGLE n 1.089 0.0100 0.980 0.0169 +2UC C6 C4 DOUBLE y 1.382 0.0138 1.382 0.0138 +2UC C4 C3 SINGLE y 1.387 0.0116 1.387 0.0116 +2UC C6 C7 SINGLE y 1.382 0.0138 1.382 0.0138 +2UC C1 C3 SINGLE n 1.510 0.0100 1.510 0.0100 +2UC C2 C1 SINGLE n 1.525 0.0100 1.525 0.0100 +2UC C5 C3 DOUBLE y 1.389 0.0132 1.389 0.0132 +2UC C8 C7 DOUBLE y 1.390 0.0115 1.390 0.0115 +2UC C2 O DOUBLE n 1.250 0.0165 1.250 0.0165 +2UC C8 C5 SINGLE y 1.389 0.0107 1.389 0.0107 +2UC C8 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +2UC N1 C9 SINGLE n 1.452 0.0100 1.452 0.0100 +2UC N1 C10 SINGLE n 1.328 0.0100 1.328 0.0100 +2UC N2 C10 DOUBLE n 1.321 0.0134 1.321 0.0134 +2UC N3 C10 SINGLE n 1.321 0.0134 1.321 0.0134 +2UC C2 OXT SINGLE n 1.250 0.0165 1.250 0.0165 +2UC C5 H1 SINGLE n 1.085 0.0150 0.947 0.0147 +2UC C6 H2 SINGLE n 1.085 0.0150 0.945 0.0125 +2UC N1 H3 SINGLE n 1.013 0.0120 0.877 0.0184 +2UC N2 H5 SINGLE n 1.013 0.0120 0.884 0.0200 +2UC N2 H SINGLE n 1.013 0.0120 0.884 0.0200 +2UC N3 H6 SINGLE n 1.013 0.0120 0.884 0.0200 +2UC N3 H7 SINGLE n 1.013 0.0120 0.884 0.0200 +2UC C4 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +2UC C1 H9 SINGLE n 1.092 0.0100 0.976 0.0125 +2UC C1 H10 SINGLE n 1.092 0.0100 0.976 0.0125 +2UC C7 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +2UC C9 H12 SINGLE n 1.092 0.0100 0.981 0.0141 +2UC C9 H13 SINGLE n 1.092 0.0100 0.981 0.0141 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -94,51 +128,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2UC C7 C8 C5 118.734 1.50 -2UC C7 C8 C9 120.702 1.50 -2UC C5 C8 C9 120.564 1.50 -2UC C3 C5 C8 121.932 1.50 -2UC C3 C5 H1 118.950 1.50 -2UC C8 C5 H1 119.118 1.50 -2UC C4 C6 C7 120.183 1.50 -2UC C4 C6 H2 119.907 1.50 -2UC C7 C6 H2 119.907 1.50 -2UC C9 N1 C10 123.963 1.81 -2UC C9 N1 H3 118.610 1.76 -2UC C10 N1 H3 117.427 2.01 -2UC C1 C2 O1 122.539 1.72 -2UC C1 C2 H4 115.163 1.50 -2UC O1 C2 H4 122.298 1.50 -2UC C10 N2 H5 119.855 2.01 -2UC C10 N2 H14 119.855 2.01 -2UC H5 N2 H14 120.290 2.09 -2UC C10 N3 H6 119.855 2.01 -2UC C10 N3 H7 119.855 2.01 -2UC H6 N3 H7 120.290 2.09 -2UC C6 C4 C3 120.578 1.50 -2UC C6 C4 H8 119.809 1.50 -2UC C3 C4 H8 119.614 1.50 -2UC C3 C1 C2 113.654 3.00 -2UC C3 C1 H9 108.957 1.50 -2UC C3 C1 H10 108.957 1.50 -2UC C2 C1 H9 108.731 1.50 -2UC C2 C1 H10 108.731 1.50 -2UC H9 C1 H10 107.685 1.56 -2UC C4 C3 C1 120.936 1.50 -2UC C4 C3 C5 118.128 1.50 -2UC C1 C3 C5 120.936 1.50 -2UC C6 C7 C8 120.449 1.50 -2UC C6 C7 H11 119.812 1.50 -2UC C8 C7 H11 119.739 1.50 -2UC C8 C9 N1 112.746 1.93 -2UC C8 C9 H12 109.073 1.50 -2UC C8 C9 H13 109.073 1.50 -2UC N1 C9 H12 108.967 1.50 -2UC N1 C9 H13 108.967 1.50 -2UC H12 C9 H13 107.860 1.50 -2UC N1 C10 N2 120.013 1.50 -2UC N1 C10 N3 120.013 1.50 -2UC N2 C10 N3 119.974 1.50 +2UC C7 C8 C5 118.817 1.50 +2UC C7 C8 C9 120.399 1.67 +2UC C5 C8 C9 120.784 1.50 +2UC C3 C5 C8 121.793 1.54 +2UC C3 C5 H1 118.993 1.50 +2UC C8 C5 H1 119.214 1.50 +2UC C4 C6 C7 120.216 1.50 +2UC C4 C6 H2 119.890 1.50 +2UC C7 C6 H2 119.890 1.50 +2UC C9 N1 C10 123.903 2.38 +2UC C9 N1 H3 118.095 3.00 +2UC C10 N1 H3 118.002 1.59 +2UC C1 C2 O 118.057 1.88 +2UC C1 C2 OXT 118.052 1.88 +2UC O C2 OXT 123.881 1.50 +2UC C10 N2 H5 119.775 3.00 +2UC C10 N2 H 119.775 3.00 +2UC H5 N2 H 120.450 3.00 +2UC C10 N3 H6 119.775 3.00 +2UC C10 N3 H7 119.775 3.00 +2UC H6 N3 H7 120.450 3.00 +2UC C6 C4 C3 120.663 1.50 +2UC C6 C4 H8 119.768 1.50 +2UC C3 C4 H8 119.569 1.50 +2UC C3 C1 C2 113.178 3.00 +2UC C3 C1 H9 109.152 1.54 +2UC C3 C1 H10 109.152 1.54 +2UC C2 C1 H9 108.721 1.50 +2UC C2 C1 H10 108.721 1.50 +2UC H9 C1 H10 107.852 1.50 +2UC C4 C3 C1 121.086 1.50 +2UC C4 C3 C5 118.041 1.50 +2UC C1 C3 C5 120.873 1.50 +2UC C6 C7 C8 120.475 1.50 +2UC C6 C7 H11 119.800 1.50 +2UC C8 C7 H11 119.725 1.50 +2UC C8 C9 N1 114.940 1.50 +2UC C8 C9 H12 109.042 1.50 +2UC C8 C9 H13 109.042 1.50 +2UC N1 C9 H12 108.664 1.50 +2UC N1 C9 H13 108.664 1.50 +2UC H12 C9 H13 107.905 1.50 +2UC N1 C10 N2 120.069 1.57 +2UC N1 C10 N3 120.069 1.57 +2UC N2 C10 N3 119.863 1.95 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -149,75 +184,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2UC const_22 C3 C5 C8 C9 180.000 10.0 2 -2UC const_sp2_sp2_2 C6 C7 C8 C9 180.000 5.0 2 -2UC sp2_sp3_14 C7 C8 C9 N1 -90.000 10.0 6 -2UC const_19 C1 C3 C5 C8 180.000 10.0 2 -2UC const_sp2_sp2_5 C4 C6 C7 C8 0.000 5.0 2 -2UC const_sp2_sp2_9 C3 C4 C6 C7 0.000 5.0 2 -2UC sp2_sp3_20 C10 N1 C9 C8 120.000 10.0 6 -2UC sp2_sp2_1 N2 C10 N1 C9 180.000 5.0 2 -2UC sp2_sp3_8 O1 C2 C1 C3 120.000 10.0 6 -2UC sp2_sp2_5 N1 C10 N2 H5 180.000 5.0 2 -2UC sp2_sp2_9 N1 C10 N3 H6 180.000 5.0 2 -2UC const_15 C1 C3 C4 C6 180.000 10.0 2 -2UC sp2_sp3_2 C4 C3 C1 C2 -90.000 10.0 6 +2UC const_0 C3 C5 C8 C9 180.000 0.0 1 +2UC const_1 C6 C7 C8 C9 180.000 0.0 1 +2UC sp2_sp3_1 C7 C8 C9 N1 -90.000 20.0 6 +2UC const_2 C1 C3 C5 C8 180.000 0.0 1 +2UC const_3 C4 C6 C7 C8 0.000 0.0 1 +2UC const_4 C3 C4 C6 C7 0.000 0.0 1 +2UC sp2_sp3_2 C10 N1 C9 C8 120.000 20.0 6 +2UC sp2_sp2_1 N2 C10 N1 C9 180.000 5.0 2 +2UC sp2_sp3_3 O C2 C1 C3 120.000 20.0 6 +2UC sp2_sp2_2 N1 C10 N2 H5 180.000 5.0 2 +2UC sp2_sp2_3 N1 C10 N3 H6 180.000 5.0 2 +2UC const_5 C1 C3 C4 C6 180.000 0.0 1 +2UC sp2_sp3_4 C4 C3 C1 C2 -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 -2UC plan-1 C1 0.020 -2UC plan-1 C3 0.020 -2UC plan-1 C4 0.020 -2UC plan-1 C5 0.020 -2UC plan-1 C6 0.020 -2UC plan-1 C7 0.020 -2UC plan-1 C8 0.020 -2UC plan-1 C9 0.020 -2UC plan-1 H1 0.020 -2UC plan-1 H11 0.020 -2UC plan-1 H2 0.020 -2UC plan-1 H8 0.020 -2UC plan-2 C10 0.020 -2UC plan-2 C9 0.020 -2UC plan-2 H3 0.020 -2UC plan-2 N1 0.020 -2UC plan-3 C1 0.020 -2UC plan-3 C2 0.020 -2UC plan-3 H4 0.020 -2UC plan-3 O1 0.020 -2UC plan-4 C10 0.020 -2UC plan-4 H14 0.020 -2UC plan-4 H5 0.020 -2UC plan-4 N2 0.020 -2UC plan-5 C10 0.020 -2UC plan-5 H6 0.020 -2UC plan-5 H7 0.020 -2UC plan-5 N3 0.020 -2UC plan-6 C10 0.020 -2UC plan-6 N1 0.020 -2UC plan-6 N2 0.020 -2UC plan-6 N3 0.020 +2UC plan-1 C1 0.020 +2UC plan-1 C3 0.020 +2UC plan-1 C4 0.020 +2UC plan-1 C5 0.020 +2UC plan-1 C6 0.020 +2UC plan-1 C7 0.020 +2UC plan-1 C8 0.020 +2UC plan-1 C9 0.020 +2UC plan-1 H1 0.020 +2UC plan-1 H11 0.020 +2UC plan-1 H2 0.020 +2UC plan-1 H8 0.020 +2UC plan-2 C10 0.020 +2UC plan-2 C9 0.020 +2UC plan-2 H3 0.020 +2UC plan-2 N1 0.020 +2UC plan-3 C1 0.020 +2UC plan-3 C2 0.020 +2UC plan-3 O 0.020 +2UC plan-3 OXT 0.020 +2UC plan-4 C10 0.020 +2UC plan-4 H 0.020 +2UC plan-4 H5 0.020 +2UC plan-4 N2 0.020 +2UC plan-5 C10 0.020 +2UC plan-5 H6 0.020 +2UC plan-5 H7 0.020 +2UC plan-5 N3 0.020 +2UC plan-6 C10 0.020 +2UC plan-6 N1 0.020 +2UC plan-6 N2 0.020 +2UC 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 +2UC ring-1 C8 YES +2UC ring-1 C5 YES +2UC ring-1 C6 YES +2UC ring-1 C4 YES +2UC ring-1 C3 YES +2UC 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 -2UC SMILES ACDLabs 12.01 O=CCc1cccc(c1)CNC(=[N@H])N -2UC InChI InChI 1.03 InChI=1S/C10H13N3O/c11-10(12)13-7-9-3-1-2-8(6-9)4-5-14/h1-3,5-6H,4,7H2,(H4,11,12,13) -2UC InChIKey InChI 1.03 ROVJVJPDBIXZTC-UHFFFAOYSA-N -2UC SMILES_CANONICAL CACTVS 3.385 NC(=N)NCc1cccc(CC=O)c1 -2UC SMILES CACTVS 3.385 NC(=N)NCc1cccc(CC=O)c1 -2UC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCc1cccc(c1)CC=O" -2UC SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)CNC(=N)N)CC=O +2UC SMILES ACDLabs 12.01 "O=CCc1cccc(c1)CNC(=[N@H])N" +2UC InChI InChI 1.06 "InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-2-7(4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)" +2UC InChIKey InChI 1.06 XHTIUEPLCYCGAY-UHFFFAOYSA-N +2UC SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCc1cccc(CC(O)=O)c1" +2UC SMILES CACTVS 3.385 "NC(=N)NCc1cccc(CC(O)=O)c1" +2UC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCc1cccc(c1)CC(=O)O" +2UC SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)CNC(=N)N)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 -2UC acedrg 243 "dictionary generator" -2UC acedrg_database 11 "data source" -2UC rdkit 2017.03.2 "Chemoinformatics tool" -2UC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2UC acedrg 314 "dictionary generator" +2UC acedrg_database 12 "data source" +2UC rdkit 2023.03.3 "Chemoinformatics tool" +2UC servalcat 0.4.102 'optimization tool' diff --git a/4/4M9.cif b/4/4M9.cif index b6c3e13168..d11718aa90 100644 --- a/4/4M9.cif +++ b/4/4M9.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4M9 4M9 (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide NON-POLYMER 43 26 . +4M9 4M9 "(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide" NON-POLYMER 43 27 . data_comp_4M9 loop_ @@ -20,105 +20,153 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4M9 O2 O2 O O 0 -16.416 24.293 -0.767 -4M9 C2 C2 C CR5 0 -16.907 23.621 0.126 -4M9 N3 N3 N NR5 0 -17.471 22.355 -0.044 -4M9 CA3 CA3 C CH2 0 -17.527 21.643 -1.307 -4M9 C3 C C C1 0 -18.897 21.694 -1.978 -4M9 O3 O O O 0 -19.128 21.138 -3.006 -4M9 CA2 CA2 C CR5 0 -17.064 23.922 1.557 -4M9 N2 N2 N NRD5 0 -17.618 22.808 2.168 -4M9 C1 C1 C CR5 0 -17.993 21.928 1.162 -4M9 CA1 CA1 C C 0 -18.811 20.734 1.463 -4M9 N1 N N NH1 0 -18.946 19.781 0.597 -4M9 CB1 CB1 C CH2 0 -19.505 20.632 2.800 -4M9 CG CG1 C CH2 0 -20.783 21.455 2.863 -4M9 CB2 CB2 C C1 0 -16.711 25.088 2.186 -4M9 CG2 CG2 C CR5 0 -17.111 25.551 3.494 -4M9 CD1 CD1 C CR15 0 -18.229 25.195 4.220 -4M9 NE1 NE1 N NR5 0 -18.244 25.852 5.401 -4M9 CE2 CE2 C CR56 0 -17.136 26.668 5.491 -4M9 CD2 CD2 C CR56 0 -16.392 26.508 4.304 -4M9 CZ2 CZ2 C CR16 0 -16.729 27.527 6.512 -4M9 CH2 CH2 C CR16 0 -15.557 28.229 6.322 -4M9 CZ3 CZ3 C CR16 0 -14.802 28.088 5.154 -4M9 CE3 CE3 C CR16 0 -15.204 27.237 4.144 -4M9 CD C3 C C 0 -21.455 21.370 4.218 -4M9 N4 N4 N NH2 0 -21.420 22.456 4.977 -4M9 O5 O5 O O 0 -22.002 20.333 4.587 -4M9 HA31 H1 H H 0 -17.283 20.703 -1.159 -4M9 HA32 H2 H H 0 -16.865 22.025 -1.926 -4M9 H3 H3 H H 0 -19.552 22.200 -1.519 -4M9 H H4 H H 0 -19.465 19.109 0.838 -4M9 H5 H5 H H 0 -18.893 20.933 3.503 -4M9 H6 H6 H H 0 -19.720 19.693 2.979 -4M9 H7 H7 H H 0 -21.402 21.128 2.179 -4M9 H8 H8 H H 0 -20.571 22.387 2.655 -4M9 H9 H9 H H 0 -16.136 25.664 1.710 -4M9 H10 H10 H H 0 -18.885 24.581 3.938 -4M9 H11 H11 H H 0 -18.865 25.771 6.013 -4M9 H12 H12 H H 0 -17.238 27.622 7.299 -4M9 H13 H13 H H 0 -15.260 28.815 6.995 -4M9 H14 H14 H H 0 -14.004 28.582 5.055 -4M9 H15 H15 H H 0 -14.692 27.147 3.361 -4M9 H16 H16 H H 0 -21.806 22.450 5.773 -4M9 H17 H17 H H 0 -21.010 23.189 4.698 +4M9 O2 O2 O O 0 -0.318 -2.449 -2.431 +4M9 C2 C2 C CR5 0 0.142 -1.834 -1.480 +4M9 N3 N3 N NR5 0 1.403 -2.050 -0.911 +4M9 CA3 CA3 C CH2 0 2.334 -2.998 -1.493 +4M9 C3 C C C 0 2.046 -4.454 -1.124 +4M9 O3 O3 O O 0 2.412 -4.829 0.009 +4M9 CA2 CA2 C CR5 0 -0.439 -0.711 -0.716 +4M9 N2 N2 N NRD5 0 0.437 -0.410 0.307 +4M9 C1 C1 C CR5 0 1.530 -1.251 0.230 +4M9 CA1 CA1 C C 0 2.553 -1.202 1.250 +4M9 N1 N N NH1 0 3.462 -2.164 1.308 +4M9 CB1 CB1 C CH2 0 2.647 -0.055 2.248 +4M9 CG CG1 C CH2 0 3.182 1.244 1.649 +4M9 CB2 CB2 C C1 0 -1.635 -0.154 -0.992 +4M9 CG2 CG2 C CR5 0 -2.263 0.994 -0.414 +4M9 CD1 CD1 C CR15 0 -1.760 1.909 0.492 +4M9 NE1 NE1 N NR15 0 -2.697 2.840 0.778 +4M9 CE2 CE2 C CR56 0 -3.855 2.564 0.084 +4M9 CD2 CD2 C CR56 0 -3.626 1.405 -0.681 +4M9 CZ2 CZ2 C CR16 0 -5.073 3.236 0.069 +4M9 CH2 CH2 C CR16 0 -6.068 2.723 -0.731 +4M9 CZ3 CZ3 C CR16 0 -5.867 1.577 -1.498 +4M9 CE3 CE3 C CR16 0 -4.659 0.912 -1.484 +4M9 CD C3 C C 0 4.572 1.131 1.054 +4M9 N4 N4 N NH2 0 4.659 0.873 -0.247 +4M9 O5 O5 O O 0 5.576 1.274 1.760 +4M9 OXT OXT O OC -1 1.467 -5.151 -1.983 +4M9 HA31 HA31 H H 0 2.312 -2.912 -2.466 +4M9 HA32 HA32 H H 0 3.243 -2.775 -1.216 +4M9 H H H H 0 4.101 -2.149 1.893 +4M9 H5 H5 H H 0 3.230 -0.322 2.991 +4M9 H6 H6 H H 0 1.756 0.112 2.623 +4M9 H7 H7 H H 0 3.201 1.925 2.351 +4M9 H8 H8 H H 0 2.561 1.550 0.959 +4M9 H9 H9 H H 0 -2.135 -0.590 -1.673 +4M9 H10 H10 H H 0 -0.890 1.902 0.849 +4M9 H11 H11 H H 0 -2.585 3.514 1.328 +4M9 H12 H12 H H 0 -5.210 4.010 0.588 +4M9 H13 H13 H H 0 -6.903 3.156 -0.760 +4M9 H14 H14 H H 0 -6.570 1.251 -2.036 +4M9 H15 H15 H H 0 -4.531 0.140 -2.004 +4M9 H16 H16 H H 0 5.462 0.808 -0.620 +4M9 H17 H17 H H 0 3.940 0.758 -0.758 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4M9 O2 O(C[5]C[5]N[5]) +4M9 C2 C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<3>} +4M9 N3 N[5](C[5]C[5]O)(C[5]N[5]C)(CCHH){1|C<3>} +4M9 CA3 C(N[5]C[5]2)(COO)(H)2 +4M9 C3 C(CN[5]HH)(O)2 +4M9 O3 O(CCO) +4M9 CA2 C[5](C[5]N[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>} +4M9 N2 N[5](C[5]C[5]C)(C[5]N[5]C){1|C<4>,1|O<1>} +4M9 C1 C[5](N[5]C[5]C)(N[5]C[5])(CCN){1|C<3>,1|O<1>} +4M9 CA1 C(C[5]N[5]2)(CCHH)(NH) +4M9 N1 N(CC[5]C)(H) +4M9 CB1 C(CC[5]N)(CCHH)(H)2 +4M9 CG C(CCHH)(CNO)(H)2 +4M9 CB2 C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H) +4M9 CG2 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){2|C<3>,2|H<1>} +4M9 CD1 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +4M9 NE1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>} +4M9 CE2 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>} +4M9 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>} +4M9 CZ2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +4M9 CH2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4M9 CZ3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4M9 CE3 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>} +4M9 CD C(CCHH)(NHH)(O) +4M9 N4 N(CCO)(H)2 +4M9 O5 O(CCN) +4M9 OXT O(CCO) +4M9 HA31 H(CN[5]CH) +4M9 HA32 H(CN[5]CH) +4M9 H H(NC) +4M9 H5 H(CCCH) +4M9 H6 H(CCCH) +4M9 H7 H(CCCH) +4M9 H8 H(CCCH) +4M9 H9 H(CC[5a]C[5]) +4M9 H10 H(C[5a]C[5a]N[5a]) +4M9 H11 H(N[5a]C[5a,6a]C[5a]) +4M9 H12 H(C[6a]C[5a,6a]C[6a]) +4M9 H13 H(C[6a]C[6a]2) +4M9 H14 H(C[6a]C[6a]2) +4M9 H15 H(C[6a]C[5a,6a]C[6a]) +4M9 H16 H(NCH) +4M9 H17 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 -4M9 C3 O3 DOUBLE n 1.191 0.0200 1.191 0.0200 -4M9 CA3 C3 SINGLE n 1.526 0.0198 1.526 0.0198 -4M9 N3 CA3 SINGLE n 1.448 0.0100 1.448 0.0100 +4M9 C3 O3 DOUBLE n 1.248 0.0194 1.248 0.0194 +4M9 CA3 C3 SINGLE n 1.529 0.0130 1.529 0.0130 +4M9 N3 CA3 SINGLE n 1.445 0.0100 1.445 0.0100 4M9 O2 C2 DOUBLE n 1.220 0.0100 1.220 0.0100 -4M9 C2 N3 SINGLE n 1.390 0.0141 1.390 0.0141 -4M9 N3 C1 SINGLE n 1.357 0.0168 1.357 0.0168 -4M9 C2 CA2 SINGLE n 1.478 0.0131 1.478 0.0131 -4M9 CA1 N1 DOUBLE n 1.288 0.0175 1.288 0.0175 -4M9 C1 CA1 SINGLE n 1.453 0.0200 1.453 0.0200 -4M9 CA1 CB1 SINGLE n 1.505 0.0100 1.505 0.0100 -4M9 N2 C1 DOUBLE n 1.379 0.0200 1.379 0.0200 -4M9 CB1 CG SINGLE n 1.521 0.0100 1.521 0.0100 -4M9 CG CD SINGLE n 1.509 0.0151 1.509 0.0151 -4M9 CA2 N2 SINGLE n 1.394 0.0153 1.394 0.0153 -4M9 CA2 CB2 DOUBLE n 1.368 0.0200 1.368 0.0200 -4M9 CD N4 SINGLE n 1.323 0.0100 1.323 0.0100 -4M9 CB2 CG2 SINGLE n 1.441 0.0200 1.441 0.0200 -4M9 CD O5 DOUBLE n 1.229 0.0102 1.229 0.0102 -4M9 CG2 CD1 DOUBLE y 1.379 0.0100 1.379 0.0100 -4M9 CG2 CD2 SINGLE y 1.447 0.0100 1.447 0.0100 -4M9 CD2 CE3 DOUBLE y 1.399 0.0100 1.399 0.0100 -4M9 CZ3 CE3 SINGLE y 1.377 0.0100 1.377 0.0100 +4M9 C2 N3 SINGLE n 1.386 0.0159 1.386 0.0159 +4M9 N3 C1 SINGLE n 1.354 0.0200 1.354 0.0200 +4M9 C2 CA2 SINGLE n 1.481 0.0100 1.481 0.0100 +4M9 CA1 N1 DOUBLE n 1.310 0.0200 1.310 0.0200 +4M9 C1 CA1 SINGLE n 1.406 0.0200 1.406 0.0200 +4M9 CA1 CB1 SINGLE n 1.509 0.0148 1.509 0.0148 +4M9 N2 C1 DOUBLE n 1.369 0.0200 1.369 0.0200 +4M9 CB1 CG SINGLE n 1.525 0.0100 1.525 0.0100 +4M9 CG CD SINGLE n 1.509 0.0145 1.509 0.0145 +4M9 CA2 N2 SINGLE n 1.391 0.0170 1.391 0.0170 +4M9 CA2 CB2 DOUBLE n 1.345 0.0100 1.345 0.0100 +4M9 CD N4 SINGLE n 1.325 0.0100 1.325 0.0100 +4M9 CB2 CG2 SINGLE n 1.427 0.0126 1.427 0.0126 +4M9 CD O5 DOUBLE n 1.236 0.0100 1.236 0.0100 +4M9 CG2 CD1 DOUBLE y 1.381 0.0100 1.381 0.0100 +4M9 CG2 CD2 SINGLE y 1.448 0.0100 1.448 0.0100 +4M9 CD2 CE3 DOUBLE y 1.398 0.0100 1.398 0.0100 +4M9 CZ3 CE3 SINGLE y 1.379 0.0100 1.379 0.0100 4M9 CD1 NE1 SINGLE y 1.350 0.0100 1.350 0.0100 4M9 CE2 CD2 SINGLE y 1.408 0.0100 1.408 0.0100 -4M9 CH2 CZ3 DOUBLE y 1.395 0.0112 1.395 0.0112 +4M9 CH2 CZ3 DOUBLE y 1.394 0.0120 1.394 0.0120 4M9 NE1 CE2 SINGLE y 1.378 0.0100 1.378 0.0100 4M9 CE2 CZ2 DOUBLE y 1.391 0.0100 1.391 0.0100 -4M9 CZ2 CH2 SINGLE y 1.376 0.0100 1.376 0.0100 -4M9 CA3 HA31 SINGLE n 1.089 0.0100 0.984 0.0200 -4M9 CA3 HA32 SINGLE n 1.089 0.0100 0.984 0.0200 -4M9 C3 H3 SINGLE n 1.082 0.0130 0.947 0.0200 -4M9 N1 H SINGLE n 1.016 0.0100 0.882 0.0200 -4M9 CB1 H5 SINGLE n 1.089 0.0100 0.980 0.0141 -4M9 CB1 H6 SINGLE n 1.089 0.0100 0.980 0.0141 -4M9 CG H7 SINGLE n 1.089 0.0100 0.979 0.0159 -4M9 CG H8 SINGLE n 1.089 0.0100 0.979 0.0159 -4M9 CB2 H9 SINGLE n 1.082 0.0130 0.943 0.0200 -4M9 CD1 H10 SINGLE n 1.082 0.0130 0.942 0.0200 -4M9 NE1 H11 SINGLE n 1.016 0.0100 0.876 0.0200 -4M9 CZ2 H12 SINGLE n 1.082 0.0130 0.942 0.0188 -4M9 CH2 H13 SINGLE n 1.082 0.0130 0.941 0.0181 -4M9 CZ3 H14 SINGLE n 1.082 0.0130 0.944 0.0181 -4M9 CE3 H15 SINGLE n 1.082 0.0130 0.940 0.0143 -4M9 N4 H16 SINGLE n 1.016 0.0100 0.884 0.0200 -4M9 N4 H17 SINGLE n 1.016 0.0100 0.884 0.0200 +4M9 CZ2 CH2 SINGLE y 1.376 0.0101 1.376 0.0101 +4M9 C3 OXT SINGLE n 1.248 0.0194 1.248 0.0194 +4M9 CA3 HA31 SINGLE n 1.092 0.0100 0.977 0.0109 +4M9 CA3 HA32 SINGLE n 1.092 0.0100 0.977 0.0109 +4M9 N1 H SINGLE n 1.013 0.0120 0.864 0.0200 +4M9 CB1 H5 SINGLE n 1.092 0.0100 0.981 0.0112 +4M9 CB1 H6 SINGLE n 1.092 0.0100 0.981 0.0112 +4M9 CG H7 SINGLE n 1.092 0.0100 0.978 0.0151 +4M9 CG H8 SINGLE n 1.092 0.0100 0.978 0.0151 +4M9 CB2 H9 SINGLE n 1.085 0.0150 0.950 0.0100 +4M9 CD1 H10 SINGLE n 1.085 0.0150 0.942 0.0192 +4M9 NE1 H11 SINGLE n 1.013 0.0120 0.877 0.0200 +4M9 CZ2 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +4M9 CH2 H13 SINGLE n 1.085 0.0150 0.941 0.0176 +4M9 CZ3 H14 SINGLE n 1.085 0.0150 0.943 0.0167 +4M9 CE3 H15 SINGLE n 1.085 0.0150 0.940 0.0139 +4M9 N4 H16 SINGLE n 1.013 0.0120 0.887 0.0200 +4M9 N4 H17 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -127,80 +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 -4M9 O2 C2 N3 124.427 1.50 -4M9 O2 C2 CA2 130.167 1.50 -4M9 N3 C2 CA2 105.407 1.50 -4M9 CA3 N3 C2 125.621 1.50 -4M9 CA3 N3 C1 125.454 2.04 -4M9 C2 N3 C1 108.925 2.36 -4M9 C3 CA3 N3 113.732 1.50 -4M9 C3 CA3 HA31 108.731 1.50 -4M9 C3 CA3 HA32 108.731 1.50 -4M9 N3 CA3 HA31 109.129 1.50 -4M9 N3 CA3 HA32 109.129 1.50 -4M9 HA31 CA3 HA32 108.050 1.63 -4M9 O3 C3 CA3 122.539 1.72 -4M9 O3 C3 H3 122.298 1.50 -4M9 CA3 C3 H3 115.163 1.50 -4M9 C2 CA2 N2 109.177 1.50 -4M9 C2 CA2 CB2 125.697 3.00 -4M9 N2 CA2 CB2 125.125 1.57 -4M9 C1 N2 CA2 107.002 2.07 -4M9 N3 C1 CA1 125.411 2.90 -4M9 N3 C1 N2 109.491 1.83 -4M9 CA1 C1 N2 125.098 3.00 -4M9 N1 CA1 C1 119.729 3.00 -4M9 N1 CA1 CB1 120.713 3.00 -4M9 C1 CA1 CB1 119.558 3.00 -4M9 CA1 N1 H 112.238 3.00 -4M9 CA1 CB1 CG 111.511 2.91 -4M9 CA1 CB1 H5 108.625 1.50 -4M9 CA1 CB1 H6 108.625 1.50 -4M9 CG CB1 H5 109.091 1.50 -4M9 CG CB1 H6 109.091 1.50 -4M9 H5 CB1 H6 107.739 1.50 -4M9 CB1 CG CD 112.333 2.26 -4M9 CB1 CG H7 108.813 1.50 -4M9 CB1 CG H8 108.813 1.50 -4M9 CD CG H7 109.082 1.50 -4M9 CD CG H8 109.082 1.50 -4M9 H7 CG H8 107.846 1.50 -4M9 CA2 CB2 CG2 127.385 3.00 -4M9 CA2 CB2 H9 116.749 1.50 -4M9 CG2 CB2 H9 115.866 1.50 -4M9 CB2 CG2 CD1 127.199 3.00 -4M9 CB2 CG2 CD2 126.097 3.00 -4M9 CD1 CG2 CD2 106.704 1.50 -4M9 CG2 CD1 NE1 109.647 1.50 -4M9 CG2 CD1 H10 125.378 1.50 -4M9 NE1 CD1 H10 124.975 1.50 -4M9 CD1 NE1 CE2 109.114 1.50 -4M9 CD1 NE1 H11 125.292 1.77 -4M9 CE2 NE1 H11 125.594 1.60 -4M9 CD2 CE2 NE1 107.528 1.50 -4M9 CD2 CE2 CZ2 122.250 1.50 -4M9 NE1 CE2 CZ2 130.222 1.50 -4M9 CG2 CD2 CE3 134.287 1.50 -4M9 CG2 CD2 CE2 107.006 1.50 -4M9 CE3 CD2 CE2 118.706 1.50 -4M9 CE2 CZ2 CH2 117.385 1.50 -4M9 CE2 CZ2 H12 121.137 1.50 -4M9 CH2 CZ2 H12 121.477 1.50 -4M9 CZ3 CH2 CZ2 121.628 1.50 -4M9 CZ3 CH2 H13 119.240 1.50 -4M9 CZ2 CH2 H13 119.132 1.50 -4M9 CE3 CZ3 CH2 121.212 1.50 -4M9 CE3 CZ3 H14 119.471 1.50 -4M9 CH2 CZ3 H14 119.316 1.50 -4M9 CD2 CE3 CZ3 118.817 1.50 -4M9 CD2 CE3 H15 120.505 1.50 -4M9 CZ3 CE3 H15 120.678 1.50 -4M9 CG CD N4 116.125 1.50 -4M9 CG CD O5 121.405 1.50 -4M9 N4 CD O5 122.470 1.50 -4M9 CD N4 H16 120.022 1.65 -4M9 CD N4 H17 120.022 1.65 -4M9 H16 N4 H17 119.956 2.38 +4M9 O2 C2 N3 124.695 1.50 +4M9 O2 C2 CA2 130.142 1.50 +4M9 N3 C2 CA2 105.163 1.50 +4M9 CA3 N3 C2 122.749 1.50 +4M9 CA3 N3 C1 128.304 3.00 +4M9 C2 N3 C1 108.946 3.00 +4M9 C3 CA3 N3 113.834 1.50 +4M9 C3 CA3 HA31 108.814 1.50 +4M9 C3 CA3 HA32 108.814 1.50 +4M9 N3 CA3 HA31 109.204 1.50 +4M9 N3 CA3 HA32 109.204 1.50 +4M9 HA31 CA3 HA32 108.190 3.00 +4M9 O3 C3 CA3 116.816 3.00 +4M9 O3 C3 OXT 126.368 1.50 +4M9 CA3 C3 OXT 116.816 3.00 +4M9 C2 CA2 N2 109.090 1.50 +4M9 C2 CA2 CB2 124.629 3.00 +4M9 N2 CA2 CB2 126.281 3.00 +4M9 C1 N2 CA2 107.346 3.00 +4M9 N3 C1 CA1 125.468 3.00 +4M9 N3 C1 N2 109.455 3.00 +4M9 CA1 C1 N2 125.077 3.00 +4M9 N1 CA1 C1 117.713 3.00 +4M9 N1 CA1 CB1 120.723 3.00 +4M9 C1 CA1 CB1 121.564 3.00 +4M9 CA1 N1 H 116.968 3.00 +4M9 CA1 CB1 CG 111.339 3.00 +4M9 CA1 CB1 H5 108.807 1.50 +4M9 CA1 CB1 H6 108.807 1.50 +4M9 CG CB1 H5 109.217 2.59 +4M9 CG CB1 H6 109.217 2.59 +4M9 H5 CB1 H6 107.595 1.50 +4M9 CB1 CG CD 112.594 3.00 +4M9 CB1 CG H7 108.833 1.50 +4M9 CB1 CG H8 108.833 1.50 +4M9 CD CG H7 108.958 1.89 +4M9 CD CG H8 108.958 1.89 +4M9 H7 CG H8 107.827 1.56 +4M9 CA2 CB2 CG2 127.116 3.00 +4M9 CA2 CB2 H9 116.591 1.67 +4M9 CG2 CB2 H9 116.292 1.50 +4M9 CB2 CG2 CD1 128.378 1.96 +4M9 CB2 CG2 CD2 124.933 1.50 +4M9 CD1 CG2 CD2 106.688 1.50 +4M9 CG2 CD1 NE1 109.650 1.50 +4M9 CG2 CD1 H10 125.475 1.50 +4M9 NE1 CD1 H10 124.876 1.81 +4M9 CD1 NE1 CE2 109.129 1.50 +4M9 CD1 NE1 H11 125.330 3.00 +4M9 CE2 NE1 H11 125.541 3.00 +4M9 CD2 CE2 NE1 107.510 1.50 +4M9 CD2 CE2 CZ2 122.273 1.50 +4M9 NE1 CE2 CZ2 130.217 1.50 +4M9 CG2 CD2 CE3 134.283 1.50 +4M9 CG2 CD2 CE2 107.023 1.50 +4M9 CE3 CD2 CE2 118.695 1.50 +4M9 CE2 CZ2 CH2 117.418 1.50 +4M9 CE2 CZ2 H12 121.196 1.50 +4M9 CH2 CZ2 H12 121.386 1.50 +4M9 CZ3 CH2 CZ2 121.574 1.50 +4M9 CZ3 CH2 H13 119.272 1.50 +4M9 CZ2 CH2 H13 119.154 1.50 +4M9 CE3 CZ3 CH2 121.228 1.50 +4M9 CE3 CZ3 H14 119.424 1.50 +4M9 CH2 CZ3 H14 119.348 1.50 +4M9 CD2 CE3 CZ3 118.811 1.50 +4M9 CD2 CE3 H15 120.479 1.50 +4M9 CZ3 CE3 H15 120.709 1.50 +4M9 CG CD N4 116.074 1.76 +4M9 CG CD O5 121.487 1.50 +4M9 N4 CD O5 122.439 1.50 +4M9 CD N4 H16 119.917 2.87 +4M9 CD N4 H17 119.917 2.87 +4M9 H16 N4 H17 120.165 3.00 loop_ _chem_comp_tor.comp_id @@ -212,31 +260,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4M9 sp3_sp3_1 CA1 CB1 CG CD 180.000 10.0 3 -4M9 sp2_sp3_20 N4 CD CG CB1 120.000 10.0 6 -4M9 sp2_sp2_31 CA2 CB2 CG2 CD1 180.000 5.0 2 -4M9 const_sp2_sp2_2 NE1 CD1 CG2 CB2 180.000 5.0 2 -4M9 const_36 CE3 CD2 CG2 CB2 0.000 10.0 2 -4M9 const_sp2_sp2_5 CG2 CD1 NE1 CE2 0.000 5.0 2 -4M9 const_sp2_sp2_9 CD2 CE2 NE1 CD1 0.000 5.0 2 -4M9 const_13 CG2 CD2 CE2 NE1 0.000 10.0 2 -4M9 const_37 CD2 CE2 CZ2 CH2 0.000 10.0 2 -4M9 const_19 CG2 CD2 CE3 CZ3 180.000 10.0 2 -4M9 const_29 CZ3 CH2 CZ2 CE2 0.000 10.0 2 -4M9 sp2_sp2_4 O2 C2 N3 CA3 0.000 5.0 2 -4M9 sp2_sp2_16 O2 C2 CA2 CB2 0.000 5.0 2 -4M9 const_25 CZ2 CH2 CZ3 CE3 0.000 10.0 2 -4M9 const_21 CD2 CE3 CZ3 CH2 0.000 10.0 2 -4M9 sp2_sp2_27 CG CD N4 H16 180.000 5.0 2 -4M9 sp2_sp3_8 C2 N3 CA3 C3 -90.000 10.0 6 -4M9 sp2_sp2_8 CA1 C1 N3 CA3 0.000 5.0 2 -4M9 sp2_sp3_2 O3 C3 CA3 N3 120.000 10.0 6 -4M9 sp2_sp2_23 C2 CA2 CB2 CG2 180.000 5.0 2 -4M9 sp2_sp2_12 CB2 CA2 N2 C1 180.000 5.0 2 -4M9 sp2_sp2_10 CA1 C1 N2 CA2 180.000 5.0 2 -4M9 sp2_sp2_20 N3 C1 CA1 N1 0.000 5.0 2 -4M9 sp2_sp2_18 CB1 CA1 N1 H 0.000 5.0 2 -4M9 sp2_sp3_14 N1 CA1 CB1 CG 120.000 10.0 6 +4M9 sp3_sp3_1 CA1 CB1 CG CD 180.000 10.0 3 +4M9 sp2_sp3_1 N4 CD CG CB1 120.000 20.0 6 +4M9 sp2_sp2_1 CA2 CB2 CG2 CD1 180.000 5.0 2 +4M9 const_0 NE1 CD1 CG2 CB2 180.000 0.0 1 +4M9 const_1 CE3 CD2 CG2 CB2 0.000 0.0 1 +4M9 const_2 CG2 CD1 NE1 CE2 0.000 0.0 1 +4M9 const_3 CD2 CE2 NE1 CD1 0.000 0.0 1 +4M9 const_4 CG2 CD2 CE2 NE1 0.000 0.0 1 +4M9 const_5 CD2 CE2 CZ2 CH2 0.000 0.0 1 +4M9 const_6 CG2 CD2 CE3 CZ3 180.000 0.0 1 +4M9 const_7 CZ3 CH2 CZ2 CE2 0.000 0.0 1 +4M9 sp2_sp2_2 O2 C2 N3 CA3 0.000 5.0 1 +4M9 sp2_sp2_3 O2 C2 CA2 CB2 0.000 5.0 1 +4M9 const_8 CZ2 CH2 CZ3 CE3 0.000 0.0 1 +4M9 const_9 CD2 CE3 CZ3 CH2 0.000 0.0 1 +4M9 sp2_sp2_4 CG CD N4 H16 180.000 5.0 2 +4M9 sp2_sp3_2 C2 N3 CA3 C3 -90.000 20.0 6 +4M9 sp2_sp2_5 CA1 C1 N3 CA3 0.000 5.0 1 +4M9 sp2_sp3_3 O3 C3 CA3 N3 120.000 20.0 6 +4M9 sp2_sp2_6 C2 CA2 CB2 CG2 180.000 5.0 2 +4M9 sp2_sp2_7 CB2 CA2 N2 C1 180.000 5.0 1 +4M9 sp2_sp2_8 CA1 C1 N2 CA2 180.000 5.0 1 +4M9 sp2_sp2_9 N3 C1 CA1 N1 0.000 5.0 2 +4M9 sp2_sp2_10 CB1 CA1 N1 H 0.000 5.0 2 +4M9 sp2_sp3_4 N1 CA1 CB1 CG 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -249,52 +297,80 @@ _chem_comp_plane_atom.dist_esd 4M9 plan-1 CE2 0.020 4M9 plan-1 CE3 0.020 4M9 plan-1 CG2 0.020 -4M9 plan-1 CH2 0.020 4M9 plan-1 CZ2 0.020 -4M9 plan-1 CZ3 0.020 4M9 plan-1 H10 0.020 4M9 plan-1 H11 0.020 -4M9 plan-1 H12 0.020 -4M9 plan-1 H13 0.020 -4M9 plan-1 H14 0.020 -4M9 plan-1 H15 0.020 4M9 plan-1 NE1 0.020 -4M9 plan-2 C2 0.020 -4M9 plan-2 CA2 0.020 -4M9 plan-2 N3 0.020 -4M9 plan-2 O2 0.020 -4M9 plan-3 C1 0.020 +4M9 plan-2 CD2 0.020 +4M9 plan-2 CE2 0.020 +4M9 plan-2 CE3 0.020 +4M9 plan-2 CG2 0.020 +4M9 plan-2 CH2 0.020 +4M9 plan-2 CZ2 0.020 +4M9 plan-2 CZ3 0.020 +4M9 plan-2 H12 0.020 +4M9 plan-2 H13 0.020 +4M9 plan-2 H14 0.020 +4M9 plan-2 H15 0.020 +4M9 plan-2 NE1 0.020 4M9 plan-3 C2 0.020 -4M9 plan-3 CA3 0.020 +4M9 plan-3 CA2 0.020 4M9 plan-3 N3 0.020 -4M9 plan-4 C3 0.020 +4M9 plan-3 O2 0.020 +4M9 plan-4 C1 0.020 +4M9 plan-4 C2 0.020 4M9 plan-4 CA3 0.020 -4M9 plan-4 H3 0.020 -4M9 plan-4 O3 0.020 -4M9 plan-5 C2 0.020 -4M9 plan-5 CA2 0.020 -4M9 plan-5 CB2 0.020 -4M9 plan-5 N2 0.020 -4M9 plan-6 C1 0.020 -4M9 plan-6 CA1 0.020 +4M9 plan-4 N3 0.020 +4M9 plan-5 C3 0.020 +4M9 plan-5 CA3 0.020 +4M9 plan-5 O3 0.020 +4M9 plan-5 OXT 0.020 +4M9 plan-6 C2 0.020 +4M9 plan-6 CA2 0.020 +4M9 plan-6 CB2 0.020 4M9 plan-6 N2 0.020 -4M9 plan-6 N3 0.020 4M9 plan-7 C1 0.020 4M9 plan-7 CA1 0.020 -4M9 plan-7 CB1 0.020 -4M9 plan-7 N1 0.020 -4M9 plan-8 CA2 0.020 -4M9 plan-8 CB2 0.020 -4M9 plan-8 CG2 0.020 -4M9 plan-8 H9 0.020 -4M9 plan-9 CD 0.020 -4M9 plan-9 CG 0.020 -4M9 plan-9 N4 0.020 -4M9 plan-9 O5 0.020 +4M9 plan-7 N2 0.020 +4M9 plan-7 N3 0.020 +4M9 plan-8 C1 0.020 +4M9 plan-8 CA1 0.020 +4M9 plan-8 CB1 0.020 +4M9 plan-8 N1 0.020 +4M9 plan-9 CA2 0.020 +4M9 plan-9 CB2 0.020 +4M9 plan-9 CG2 0.020 +4M9 plan-9 H9 0.020 4M9 plan-10 CD 0.020 -4M9 plan-10 H16 0.020 -4M9 plan-10 H17 0.020 +4M9 plan-10 CG 0.020 4M9 plan-10 N4 0.020 +4M9 plan-10 O5 0.020 +4M9 plan-11 CD 0.020 +4M9 plan-11 H16 0.020 +4M9 plan-11 H17 0.020 +4M9 plan-11 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 +4M9 ring-1 CG2 YES +4M9 ring-1 CD1 YES +4M9 ring-1 NE1 YES +4M9 ring-1 CE2 YES +4M9 ring-1 CD2 YES +4M9 ring-2 CE2 YES +4M9 ring-2 CD2 YES +4M9 ring-2 CZ2 YES +4M9 ring-2 CH2 YES +4M9 ring-2 CZ3 YES +4M9 ring-2 CE3 YES +4M9 ring-3 C2 NO +4M9 ring-3 N3 NO +4M9 ring-3 CA2 NO +4M9 ring-3 N2 NO +4M9 ring-3 C1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -302,20 +378,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4M9 SMILES ACDLabs 12.01 O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23 -4M9 InChI InChI 1.03 InChI=1S/C18H17N5O3/c19-13(5-6-16(20)25)17-22-15(18(26)23(17)7-8-24)9-11-10-21-14-4-2-1-3-12(11)14/h1-4,8-10,19,21H,5-7H2,(H2,20,25)/b15-9-,19-13- -4M9 InChIKey InChI 1.03 OYWOWHAFJUKRKS-FEKISXBVSA-N -4M9 SMILES_CANONICAL CACTVS 3.385 NC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC=O -4M9 SMILES CACTVS 3.385 NC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC=O -4M9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/CCC(=O)N)\C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC=O" -4M9 SMILES "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=N)CCC(=O)N)CC=O +4M9 SMILES ACDLabs 12.01 "O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23" +4M9 InChI InChI 1.06 "InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+" +4M9 InChIKey InChI 1.06 UOHBXOSUOAWUJS-VFODATLMSA-N +4M9 SMILES_CANONICAL CACTVS 3.385 "NC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O" +4M9 SMILES CACTVS 3.385 "NC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O" +4M9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\CCC(=O)N)/C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O" +4M9 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=N)CCC(=O)N)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 -4M9 acedrg 243 "dictionary generator" -4M9 acedrg_database 11 "data source" -4M9 rdkit 2017.03.2 "Chemoinformatics tool" -4M9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4M9 acedrg 314 "dictionary generator" +4M9 acedrg_database 12 "data source" +4M9 rdkit 2023.03.3 "Chemoinformatics tool" +4M9 servalcat 0.4.102 'optimization tool' diff --git a/5/56J.cif b/5/56J.cif index bbc6db8cb1..95e18d0e42 100644 --- a/5/56J.cif +++ b/5/56J.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 -56J 56J 3-(9H-fluoren-9-yl)propanal NON-POLYMER 31 17 . -# +56J 56J "3-(9H-fluoren-9-yl)propanal" NON-POLYMER 31 18 . + data_comp_56J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -56J C01 C CR16 0 122.587 -16.377 -16.758 -56J C02 C CR16 0 122.013 -15.721 -17.844 -56J C03 C CR16 0 121.289 -14.554 -17.662 -56J C04 C CR56 0 121.140 -14.050 -16.371 -56J C05 C CR56 0 121.726 -14.703 -15.278 -56J C06 C CR16 0 122.446 -15.875 -15.468 -56J C07 C CH1 0 121.418 -13.961 -13.991 -56J C08 C CR56 0 120.611 -12.779 -14.492 -56J C09 C CR16 0 120.056 -11.722 -13.781 -56J C10 C CR16 0 119.345 -10.744 -14.471 -56J C11 C CR16 0 119.191 -10.817 -15.853 -56J C12 C CR16 0 119.742 -11.867 -16.570 -56J C13 C CR56 0 120.451 -12.852 -15.884 -56J C14 C CH2 0 120.674 -14.851 -12.991 -56J C16 C C1 0 120.220 -15.262 -10.536 -56J O17 O O 0 120.987 -16.066 -10.104 -56J C29 C CH2 0 120.517 -14.257 -11.596 -56J H011 H H 0 123.077 -17.172 -16.899 -56J H021 H H 0 122.120 -16.076 -18.712 -56J H031 H H 0 120.900 -14.108 -18.400 -56J H061 H H 0 122.835 -16.320 -14.730 -56J H071 H H 0 122.260 -13.643 -13.576 -56J H091 H H 0 120.160 -11.670 -12.845 -56J H101 H H 0 118.963 -10.022 -13.998 -56J H111 H H 0 118.706 -10.145 -16.304 -56J H121 H H 0 119.637 -11.916 -17.509 -56J H142 H H 0 121.152 -15.704 -12.914 -56J H143 H H 0 119.783 -15.047 -13.350 -56J H1 H H 0 119.349 -15.262 -10.176 -56J H292 H H 0 119.790 -13.600 -11.614 -56J H33 H H 0 121.342 -13.781 -11.361 +56J C01 C1 C CR16 0 -0.920 -3.487 -0.447 +56J C02 C2 C CR16 0 -2.236 -3.093 -0.277 +56J C03 C3 C CR16 0 -2.559 -1.757 -0.113 +56J C04 C4 C CR56 0 -1.535 -0.817 -0.118 +56J C05 C5 C CR56 0 -0.202 -1.211 -0.290 +56J C06 C6 C CR16 0 0.108 -2.552 -0.463 +56J C07 C7 C CH1 0 0.723 -0.002 -0.267 +56J C08 C8 C CR56 0 -0.268 1.137 -0.074 +56J C09 C9 C CR16 0 -0.033 2.500 0.014 +56J C10 C10 C CR16 0 -1.111 3.358 0.197 +56J C11 C11 C CR16 0 -2.403 2.866 0.284 +56J C12 C12 C CR16 0 -2.650 1.508 0.194 +56J C13 C13 C CR56 0 -1.576 0.643 0.019 +56J C14 C14 C CH2 0 1.815 -0.050 0.826 +56J C16 C15 C C 0 4.079 -0.130 -0.369 +56J O17 O17 O O 0 4.040 0.063 -1.603 +56J C29 C16 C CH2 0 3.130 0.668 0.508 +56J OXT OXT O OC -1 4.851 -0.939 0.186 +56J H011 H011 H H 0 -0.719 -4.402 -0.557 +56J H021 H021 H H 0 -2.920 -3.742 -0.273 +56J H031 H031 H H 0 -3.460 -1.489 0.003 +56J H061 H061 H H 0 1.007 -2.824 -0.574 +56J H071 H071 H H 0 1.155 0.090 -1.161 +56J H091 H091 H H 0 0.849 2.838 -0.042 +56J H101 H101 H H 0 -0.962 4.287 0.261 +56J H111 H111 H H 0 -3.122 3.464 0.406 +56J H121 H121 H H 0 -3.535 1.173 0.254 +56J H142 H142 H H 0 2.022 -0.992 1.022 +56J H143 H143 H H 0 1.445 0.339 1.651 +56J H292 H292 H H 0 3.588 0.875 1.351 +56J H33 H33 H H 0 2.935 1.522 0.064 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +56J C01 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +56J C02 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +56J C03 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +56J C04 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<4>,3|C<3>,4|H<1>} +56J C05 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>} +56J C06 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,2|H<1>,3|C<3>} +56J C07 C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|H<1>,4|C<3>} +56J C08 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]H){2|H<1>,3|C<3>} +56J C09 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,2|H<1>,3|C<3>} +56J C10 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +56J C11 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +56J C12 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +56J C13 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<4>,3|C<3>,4|H<1>} +56J C14 C(C[5]C[5,6a]2H)(CCHH)(H)2 +56J C16 C(CCHH)(O)2 +56J O17 O(CCO) +56J C29 C(CC[5]HH)(COO)(H)2 +56J OXT O(CCO) +56J H011 H(C[6a]C[6a]2) +56J H021 H(C[6a]C[6a]2) +56J H031 H(C[6a]C[5,6a]C[6a]) +56J H061 H(C[6a]C[5,6a]C[6a]) +56J H071 H(C[5]C[5,6a]2C) +56J H091 H(C[6a]C[5,6a]C[6a]) +56J H101 H(C[6a]C[6a]2) +56J H111 H(C[6a]C[6a]2) +56J H121 H(C[6a]C[5,6a]C[6a]) +56J H142 H(CC[5]CH) +56J H143 H(CC[5]CH) +56J H292 H(CCCH) +56J H33 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 -56J C02 C03 SINGLE y 1.383 0.0100 1.383 0.0100 -56J C01 C02 DOUBLE y 1.388 0.0124 1.388 0.0124 -56J C03 C04 DOUBLE y 1.390 0.0100 1.390 0.0100 -56J C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -56J C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 -56J C01 C06 SINGLE y 1.389 0.0100 1.389 0.0100 -56J C04 C13 SINGLE n 1.466 0.0100 1.466 0.0100 -56J C04 C05 SINGLE y 1.399 0.0100 1.399 0.0100 -56J C10 C11 DOUBLE y 1.388 0.0124 1.388 0.0124 -56J C08 C13 SINGLE y 1.399 0.0100 1.399 0.0100 -56J C05 C06 DOUBLE y 1.385 0.0100 1.385 0.0100 -56J C05 C07 SINGLE n 1.516 0.0100 1.516 0.0100 -56J C09 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -56J C07 C08 SINGLE n 1.516 0.0100 1.516 0.0100 -56J C08 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 -56J C07 C14 SINGLE n 1.530 0.0100 1.530 0.0100 -56J C14 C29 SINGLE n 1.524 0.0198 1.524 0.0198 -56J C16 C29 SINGLE n 1.490 0.0115 1.490 0.0115 -56J C16 O17 DOUBLE n 1.192 0.0200 1.192 0.0200 -56J C01 H011 SINGLE n 1.082 0.0130 0.944 0.0193 -56J C02 H021 SINGLE n 1.082 0.0130 0.944 0.0187 -56J C03 H031 SINGLE n 1.082 0.0130 0.946 0.0200 -56J C06 H061 SINGLE n 1.082 0.0130 0.945 0.0200 -56J C07 H071 SINGLE n 1.089 0.0100 0.991 0.0194 -56J C09 H091 SINGLE n 1.082 0.0130 0.945 0.0200 -56J C10 H101 SINGLE n 1.082 0.0130 0.944 0.0193 -56J C11 H111 SINGLE n 1.082 0.0130 0.944 0.0187 -56J C12 H121 SINGLE n 1.082 0.0130 0.946 0.0200 -56J C14 H142 SINGLE n 1.089 0.0100 0.980 0.0160 -56J C14 H143 SINGLE n 1.089 0.0100 0.980 0.0160 -56J C16 H1 SINGLE n 1.082 0.0130 0.943 0.0105 -56J C29 H292 SINGLE n 1.089 0.0100 0.981 0.0185 -56J C29 H33 SINGLE n 1.089 0.0100 0.981 0.0185 +56J C02 C03 SINGLE y 1.384 0.0109 1.384 0.0109 +56J C01 C02 DOUBLE y 1.386 0.0132 1.386 0.0132 +56J C03 C04 DOUBLE y 1.390 0.0100 1.390 0.0100 +56J C11 C12 SINGLE y 1.384 0.0109 1.384 0.0109 +56J C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +56J C01 C06 SINGLE y 1.390 0.0100 1.390 0.0100 +56J C04 C13 SINGLE n 1.467 0.0150 1.467 0.0150 +56J C04 C05 SINGLE y 1.400 0.0100 1.400 0.0100 +56J C10 C11 DOUBLE y 1.386 0.0132 1.386 0.0132 +56J C08 C13 SINGLE y 1.400 0.0100 1.400 0.0100 +56J C05 C06 DOUBLE y 1.384 0.0119 1.384 0.0119 +56J C05 C07 SINGLE n 1.519 0.0100 1.519 0.0100 +56J C09 C10 SINGLE y 1.390 0.0100 1.390 0.0100 +56J C07 C08 SINGLE n 1.519 0.0100 1.519 0.0100 +56J C08 C09 DOUBLE y 1.384 0.0119 1.384 0.0119 +56J C07 C14 SINGLE n 1.535 0.0119 1.535 0.0119 +56J C14 C29 SINGLE n 1.521 0.0187 1.521 0.0187 +56J C16 C29 SINGLE n 1.518 0.0135 1.518 0.0135 +56J C16 O17 DOUBLE n 1.249 0.0161 1.249 0.0161 +56J C16 OXT SINGLE n 1.249 0.0161 1.249 0.0161 +56J C01 H011 SINGLE n 1.085 0.0150 0.943 0.0200 +56J C02 H021 SINGLE n 1.085 0.0150 0.943 0.0196 +56J C03 H031 SINGLE n 1.085 0.0150 0.948 0.0200 +56J C06 H061 SINGLE n 1.085 0.0150 0.946 0.0200 +56J C07 H071 SINGLE n 1.092 0.0100 0.997 0.0100 +56J C09 H091 SINGLE n 1.085 0.0150 0.946 0.0200 +56J C10 H101 SINGLE n 1.085 0.0150 0.943 0.0200 +56J C11 H111 SINGLE n 1.085 0.0150 0.943 0.0196 +56J C12 H121 SINGLE n 1.085 0.0150 0.948 0.0200 +56J C14 H142 SINGLE n 1.092 0.0100 0.984 0.0100 +56J C14 H143 SINGLE n 1.092 0.0100 0.984 0.0100 +56J C29 H292 SINGLE n 1.092 0.0100 0.981 0.0172 +56J C29 H33 SINGLE n 1.092 0.0100 0.981 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,63 +139,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -56J C02 C01 C06 120.940 1.50 -56J C02 C01 H011 119.490 1.50 -56J C06 C01 H011 119.571 1.50 -56J C03 C02 C01 120.851 1.50 -56J C03 C02 H021 119.635 1.50 -56J C01 C02 H021 119.514 1.50 -56J C02 C03 C04 118.700 1.50 -56J C02 C03 H031 120.682 1.50 -56J C04 C03 H031 120.618 1.50 -56J C03 C04 C13 130.918 1.50 -56J C03 C04 C05 120.441 1.50 -56J C13 C04 C05 108.641 1.50 -56J C04 C05 C06 120.237 1.50 -56J C04 C05 C07 110.350 1.50 -56J C06 C05 C07 129.413 1.50 -56J C01 C06 C05 118.831 1.50 -56J C01 C06 H061 120.857 1.50 -56J C05 C06 H061 120.312 1.50 -56J C05 C07 C08 101.976 1.50 -56J C05 C07 C14 113.659 2.31 -56J C05 C07 H071 109.900 1.60 -56J C08 C07 C14 113.659 2.31 -56J C08 C07 H071 109.900 1.60 -56J C14 C07 H071 109.105 1.50 -56J C13 C08 C07 110.350 1.50 -56J C13 C08 C09 120.237 1.50 -56J C07 C08 C09 129.413 1.50 -56J C10 C09 C08 118.831 1.50 -56J C10 C09 H091 120.857 1.50 -56J C08 C09 H091 120.312 1.50 -56J C11 C10 C09 120.940 1.50 -56J C11 C10 H101 119.490 1.50 -56J C09 C10 H101 119.571 1.50 -56J C12 C11 C10 120.851 1.50 -56J C12 C11 H111 119.635 1.50 -56J C10 C11 H111 119.514 1.50 -56J C11 C12 C13 118.700 1.50 -56J C11 C12 H121 120.682 1.50 -56J C13 C12 H121 120.618 1.50 -56J C12 C13 C04 130.918 1.50 -56J C12 C13 C08 120.441 1.50 -56J C04 C13 C08 108.641 1.50 -56J C07 C14 C29 112.518 2.73 -56J C07 C14 H142 108.739 1.50 -56J C07 C14 H143 108.739 1.50 -56J C29 C14 H142 108.716 1.50 -56J C29 C14 H143 108.716 1.50 -56J H142 C14 H143 107.535 1.50 -56J C29 C16 O17 125.770 1.96 -56J C29 C16 H1 117.100 1.50 -56J O17 C16 H1 117.130 1.50 -56J C14 C29 C16 114.504 2.22 -56J C14 C29 H292 108.756 1.50 -56J C14 C29 H33 108.756 1.50 -56J C16 C29 H292 108.942 1.50 -56J C16 C29 H33 108.942 1.50 -56J H292 C29 H33 107.705 1.50 +56J C02 C01 C06 120.891 1.50 +56J C02 C01 H011 119.523 1.50 +56J C06 C01 H011 119.586 1.50 +56J C03 C02 C01 120.869 1.50 +56J C03 C02 H021 119.605 1.50 +56J C01 C02 H021 119.527 1.50 +56J C02 C03 C04 118.655 1.50 +56J C02 C03 H031 120.681 1.50 +56J C04 C03 H031 120.664 1.50 +56J C03 C04 C13 130.849 1.50 +56J C03 C04 C05 120.577 1.50 +56J C13 C04 C05 108.569 1.50 +56J C04 C05 C06 120.273 1.50 +56J C04 C05 C07 110.644 1.50 +56J C06 C05 C07 129.084 1.50 +56J C01 C06 C05 118.735 1.50 +56J C01 C06 H061 120.813 1.50 +56J C05 C06 H061 120.452 1.50 +56J C05 C07 C08 101.790 1.50 +56J C05 C07 C14 113.206 3.00 +56J C05 C07 H071 109.488 1.50 +56J C08 C07 C14 113.206 3.00 +56J C08 C07 H071 109.488 1.50 +56J C14 C07 H071 109.295 1.50 +56J C13 C08 C07 110.644 1.50 +56J C13 C08 C09 120.273 1.50 +56J C07 C08 C09 129.084 1.50 +56J C10 C09 C08 118.735 1.50 +56J C10 C09 H091 120.813 1.50 +56J C08 C09 H091 120.452 1.50 +56J C11 C10 C09 120.891 1.50 +56J C11 C10 H101 119.523 1.50 +56J C09 C10 H101 119.586 1.50 +56J C12 C11 C10 120.869 1.50 +56J C12 C11 H111 119.605 1.50 +56J C10 C11 H111 119.527 1.50 +56J C11 C12 C13 118.655 1.50 +56J C11 C12 H121 120.681 1.50 +56J C13 C12 H121 120.664 1.50 +56J C12 C13 C04 130.849 1.50 +56J C12 C13 C08 120.577 1.50 +56J C04 C13 C08 108.569 1.50 +56J C07 C14 C29 113.517 2.41 +56J C07 C14 H142 108.624 1.50 +56J C07 C14 H143 108.624 1.50 +56J C29 C14 H142 108.714 1.50 +56J C29 C14 H143 108.714 1.50 +56J H142 C14 H143 107.599 1.64 +56J C29 C16 O17 118.035 1.95 +56J C29 C16 OXT 118.035 1.95 +56J O17 C16 OXT 123.930 1.82 +56J C14 C29 C16 113.560 3.00 +56J C14 C29 H292 108.868 1.50 +56J C14 C29 H33 108.868 1.50 +56J C16 C29 H292 108.600 1.50 +56J C16 C29 H33 108.600 1.50 +56J H292 C29 H33 107.539 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -169,24 +207,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -56J const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -56J const_41 C02 C01 C06 C05 0.000 10.0 2 -56J const_29 C10 C11 C12 C13 0.000 10.0 2 -56J const_26 C11 C12 C13 C04 180.000 10.0 2 -56J sp3_sp3_10 C07 C14 C29 C16 180.000 10.0 3 -56J sp2_sp3_14 O17 C16 C29 C14 120.000 10.0 6 -56J const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 -56J const_10 C02 C03 C04 C13 180.000 10.0 2 -56J sp2_sp2_4 C03 C04 C13 C12 0.000 5.0 2 -56J const_13 C03 C04 C05 C06 0.000 10.0 2 -56J const_17 C04 C05 C06 C01 0.000 10.0 2 -56J sp2_sp3_9 C04 C05 C07 C14 -120.000 10.0 6 -56J sp3_sp3_4 C05 C07 C14 C29 60.000 10.0 3 -56J sp2_sp3_2 C13 C08 C07 C14 120.000 10.0 6 -56J const_22 C07 C08 C13 C12 180.000 10.0 2 -56J const_45 C13 C08 C09 C10 0.000 10.0 2 -56J const_37 C08 C09 C10 C11 0.000 10.0 2 -56J const_33 C09 C10 C11 C12 0.000 10.0 2 +56J const_0 C06 C01 C02 C03 0.000 0.0 1 +56J const_1 C02 C01 C06 C05 0.000 0.0 1 +56J const_2 C10 C11 C12 C13 0.000 0.0 1 +56J const_3 C11 C12 C13 C04 180.000 0.0 1 +56J sp3_sp3_1 C07 C14 C29 C16 180.000 10.0 3 +56J sp2_sp3_1 O17 C16 C29 C14 120.000 20.0 6 +56J const_4 C01 C02 C03 C04 0.000 0.0 1 +56J const_5 C02 C03 C04 C13 180.000 0.0 1 +56J sp2_sp2_1 C03 C04 C13 C12 0.000 5.0 1 +56J const_6 C03 C04 C05 C06 0.000 0.0 1 +56J const_7 C04 C05 C06 C01 0.000 0.0 1 +56J sp2_sp3_2 C04 C05 C07 C14 -120.000 20.0 6 +56J sp3_sp3_2 C05 C07 C14 C29 60.000 10.0 3 +56J sp2_sp3_3 C13 C08 C07 C14 120.000 20.0 6 +56J const_8 C07 C08 C13 C12 180.000 0.0 1 +56J const_9 C13 C08 C09 C10 0.000 0.0 1 +56J const_10 C08 C09 C10 C11 0.000 0.0 1 +56J const_11 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -195,59 +234,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -56J chir_1 C07 C05 C08 C14 both +56J chir_1 C07 C05 C08 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 -56J plan-1 C01 0.020 -56J plan-1 C02 0.020 -56J plan-1 C03 0.020 -56J plan-1 C04 0.020 -56J plan-1 C05 0.020 -56J plan-1 C06 0.020 -56J plan-1 C07 0.020 -56J plan-1 C13 0.020 -56J plan-1 H011 0.020 -56J plan-1 H021 0.020 -56J plan-1 H031 0.020 -56J plan-1 H061 0.020 -56J plan-2 C04 0.020 -56J plan-2 C07 0.020 -56J plan-2 C08 0.020 -56J plan-2 C09 0.020 -56J plan-2 C10 0.020 -56J plan-2 C11 0.020 -56J plan-2 C12 0.020 -56J plan-2 C13 0.020 -56J plan-2 H091 0.020 -56J plan-2 H101 0.020 -56J plan-2 H111 0.020 -56J plan-2 H121 0.020 -56J plan-3 C16 0.020 -56J plan-3 C29 0.020 -56J plan-3 H1 0.020 -56J plan-3 O17 0.020 +56J plan-1 C01 0.020 +56J plan-1 C02 0.020 +56J plan-1 C03 0.020 +56J plan-1 C04 0.020 +56J plan-1 C05 0.020 +56J plan-1 C06 0.020 +56J plan-1 C07 0.020 +56J plan-1 C13 0.020 +56J plan-1 H011 0.020 +56J plan-1 H021 0.020 +56J plan-1 H031 0.020 +56J plan-1 H061 0.020 +56J plan-2 C04 0.020 +56J plan-2 C07 0.020 +56J plan-2 C08 0.020 +56J plan-2 C09 0.020 +56J plan-2 C10 0.020 +56J plan-2 C11 0.020 +56J plan-2 C12 0.020 +56J plan-2 C13 0.020 +56J plan-2 H091 0.020 +56J plan-2 H101 0.020 +56J plan-2 H111 0.020 +56J plan-2 H121 0.020 +56J plan-3 C16 0.020 +56J plan-3 C29 0.020 +56J plan-3 O17 0.020 +56J plan-3 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 +56J ring-1 C01 YES +56J ring-1 C02 YES +56J ring-1 C03 YES +56J ring-1 C04 YES +56J ring-1 C05 YES +56J ring-1 C06 YES +56J ring-2 C08 YES +56J ring-2 C09 YES +56J ring-2 C10 YES +56J ring-2 C11 YES +56J ring-2 C12 YES +56J ring-2 C13 YES +56J ring-3 C04 NO +56J ring-3 C05 NO +56J ring-3 C07 NO +56J ring-3 C08 NO +56J 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 -56J SMILES ACDLabs 12.01 c1cc2c(cc1)c3c(C2CCC=O)cccc3 -56J InChI InChI 1.03 InChI=1S/C16H14O/c17-11-5-10-16-14-8-3-1-6-12(14)13-7-2-4-9-15(13)16/h1-4,6-9,11,16H,5,10H2 -56J InChIKey InChI 1.03 XCXVRUGFFQWZQE-UHFFFAOYSA-N -56J SMILES_CANONICAL CACTVS 3.385 O=CCCC1c2ccccc2c3ccccc13 -56J SMILES CACTVS 3.385 O=CCCC1c2ccccc2c3ccccc13 -56J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)-c3ccccc3C2CCC=O -56J SMILES "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)-c3ccccc3C2CCC=O +56J SMILES ACDLabs 12.01 "c1cc2c(cc1)c3c(C2CCC=O)cccc3" +56J InChI InChI 1.06 "InChI=1S/C16H14O2/c17-16(18)10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,18)" +56J InChIKey InChI 1.06 LUKYXDUWPLXNQD-UHFFFAOYSA-N +56J SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC1c2ccccc2c3ccccc13" +56J SMILES CACTVS 3.385 "OC(=O)CCC1c2ccccc2c3ccccc13" +56J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3ccccc3C2CCC(=O)O" +56J SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3ccccc3C2CCC(=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 -56J acedrg 243 "dictionary generator" -56J acedrg_database 11 "data source" -56J rdkit 2017.03.2 "Chemoinformatics tool" -56J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +56J acedrg 314 "dictionary generator" +56J acedrg_database 12 "data source" +56J rdkit 2023.03.3 "Chemoinformatics tool" +56J servalcat 0.4.102 'optimization tool' diff --git a/5/5VV.cif b/5/5VV.cif index b71190be3e..d893f27d04 100644 --- a/5/5VV.cif +++ b/5/5VV.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5VV 5VV N-carbamoyl-L-Asparagine NON-POLYMER 19 11 . +5VV 5VV N-carbamoyl-L-Asparagine NON-POLYMER 19 12 . data_comp_5VV loop_ @@ -20,54 +20,78 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5VV N N N NH1 0 -13.297 -15.836 37.778 -5VV C9 C9 C C 0 -12.095 -16.357 38.115 -5VV O10 O10 O OH1 0 -11.602 -15.838 39.250 -5VV O11 O11 O O 0 -11.518 -17.205 37.472 -5VV CA CA C CH1 0 -13.987 -14.812 38.549 -5VV CB CB C CH2 0 -15.090 -14.115 37.747 -5VV CG CG C C 0 -14.549 -13.394 36.526 -5VV ND2 ND2 N NH2 0 -15.425 -12.713 35.803 -5VV OD1 OD1 O O 0 -13.357 -13.452 36.227 -5VV C C C C1 0 -14.594 -15.401 39.835 -5VV O O O O 0 -14.296 -14.958 40.900 -5VV H H1 H H 0 -13.686 -16.138 37.054 -5VV H10 H2 H H 0 -11.108 -15.133 39.221 -5VV HA H3 H H 0 -13.334 -14.118 38.807 -5VV H4 H4 H H 0 -15.545 -13.469 38.325 -5VV H5 H5 H H 0 -15.746 -14.783 37.461 -5VV H6 H6 H H 0 -16.277 -12.690 36.041 -5VV H7 H7 H H 0 -15.160 -12.280 35.079 -5VV H8 H8 H H 0 -15.207 -16.120 39.774 +5VV N N N NH1 0 0.712 0.416 -0.589 +5VV C9 C9 C C 0 1.956 0.956 -0.490 +5VV O10 O10 O OH1 0 2.120 2.070 -1.189 +5VV O11 O11 O O 0 2.862 0.488 0.174 +5VV CA CA C CH1 0 0.299 -0.780 0.126 +5VV CB CB C CH2 0 -1.225 -0.886 0.284 +5VV CG CG C C 0 -1.794 0.198 1.179 +5VV ND2 ND2 N NH2 0 -2.149 1.349 0.618 +5VV OD1 OD1 O O 0 -1.916 -0.009 2.391 +5VV C C C C 0 0.838 -2.049 -0.564 +5VV O O O O 0 0.738 -2.134 -1.812 +5VV OXT OXT O OC -1 1.344 -2.922 0.179 +5VV H H H H 0 0.134 0.799 -1.125 +5VV H10 H10 H H 0 1.464 2.347 -1.626 +5VV HA HA H H 0 0.699 -0.733 1.029 +5VV H4 H4 H H 0 -1.642 -0.826 -0.599 +5VV H5 H5 H H 0 -1.446 -1.761 0.664 +5VV H6 H6 H H 0 -2.486 1.993 1.127 +5VV H7 H7 H H 0 -2.056 1.495 -0.255 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5VV N N(CCCH)(COO)(H) +5VV C9 C(NCH)(OH)(O) +5VV O10 O(CNO)(H) +5VV O11 O(CNO) +5VV CA C(CCHH)(COO)(NCH)(H) +5VV CB C(CCHN)(CNO)(H)2 +5VV CG C(CCHH)(NHH)(O) +5VV ND2 N(CCO)(H)2 +5VV OD1 O(CCN) +5VV C C(CCHN)(O)2 +5VV O O(CCO) +5VV OXT O(CCO) +5VV H H(NCC) +5VV H10 H(OC) +5VV HA H(CCCN) +5VV H4 H(CCCH) +5VV H5 H(CCCH) +5VV H6 H(NCH) +5VV H7 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 -5VV CG ND2 SINGLE n 1.323 0.0100 1.323 0.0100 -5VV CG OD1 DOUBLE n 1.229 0.0102 1.229 0.0102 -5VV CB CG SINGLE n 1.514 0.0100 1.514 0.0100 -5VV C9 O11 DOUBLE n 1.210 0.0102 1.210 0.0102 -5VV CA CB SINGLE n 1.529 0.0100 1.529 0.0100 -5VV N C9 SINGLE n 1.345 0.0108 1.345 0.0108 -5VV N CA SINGLE n 1.451 0.0103 1.451 0.0103 -5VV C9 O10 SINGLE n 1.338 0.0153 1.338 0.0153 -5VV CA C SINGLE n 1.539 0.0100 1.539 0.0100 -5VV C O DOUBLE n 1.191 0.0200 1.191 0.0200 -5VV N H SINGLE n 1.016 0.0100 0.875 0.0200 -5VV O10 H10 SINGLE n 0.966 0.0059 0.861 0.0200 -5VV CA HA SINGLE n 1.089 0.0100 0.987 0.0159 -5VV CB H4 SINGLE n 1.089 0.0100 0.979 0.0159 -5VV CB H5 SINGLE n 1.089 0.0100 0.979 0.0159 -5VV ND2 H6 SINGLE n 1.016 0.0100 0.884 0.0200 -5VV ND2 H7 SINGLE n 1.016 0.0100 0.884 0.0200 -5VV C H8 SINGLE n 1.082 0.0130 0.947 0.0200 +5VV CG ND2 SINGLE n 1.325 0.0100 1.325 0.0100 +5VV CG OD1 DOUBLE n 1.236 0.0100 1.236 0.0100 +5VV CB CG SINGLE n 1.514 0.0110 1.514 0.0110 +5VV C9 O11 DOUBLE n 1.211 0.0167 1.211 0.0167 +5VV CA CB SINGLE n 1.532 0.0109 1.532 0.0109 +5VV N C9 SINGLE n 1.346 0.0115 1.346 0.0115 +5VV N CA SINGLE n 1.447 0.0100 1.447 0.0100 +5VV C9 O10 SINGLE n 1.307 0.0186 1.307 0.0186 +5VV CA C SINGLE n 1.541 0.0100 1.541 0.0100 +5VV C O DOUBLE n 1.252 0.0173 1.252 0.0173 +5VV C OXT SINGLE n 1.252 0.0173 1.252 0.0173 +5VV N H SINGLE n 1.013 0.0120 0.874 0.0200 +5VV O10 H10 SINGLE n 0.966 0.0059 0.836 0.0100 +5VV CA HA SINGLE n 1.092 0.0100 0.988 0.0200 +5VV CB H4 SINGLE n 1.092 0.0100 0.979 0.0125 +5VV CB H5 SINGLE n 1.092 0.0100 0.979 0.0125 +5VV ND2 H6 SINGLE n 1.013 0.0120 0.887 0.0200 +5VV ND2 H7 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,34 +100,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5VV C9 N CA 120.998 1.63 -5VV C9 N H 119.619 1.99 -5VV CA N H 119.383 1.92 -5VV O11 C9 N 125.209 1.50 -5VV O11 C9 O10 124.389 1.64 -5VV N C9 O10 110.402 1.61 -5VV C9 O10 H10 120.000 3.00 -5VV CB CA N 112.687 1.50 -5VV CB CA C 111.511 2.91 -5VV CB CA HA 107.587 1.50 -5VV N CA C 110.921 1.74 -5VV N CA HA 108.161 1.50 -5VV C CA HA 108.186 1.50 -5VV CG CB CA 110.660 1.50 -5VV CG CB H4 109.076 1.50 -5VV CG CB H5 109.076 1.50 -5VV CA CB H4 108.988 1.50 -5VV CA CB H5 108.988 1.50 -5VV H4 CB H5 108.069 1.50 -5VV ND2 CG OD1 122.566 1.50 -5VV ND2 CG CB 116.821 1.50 -5VV OD1 CG CB 120.613 1.50 -5VV CG ND2 H6 120.022 1.65 -5VV CG ND2 H7 120.022 1.65 -5VV H6 ND2 H7 119.956 2.38 -5VV CA C O 120.289 1.60 -5VV CA C H8 119.547 2.53 -5VV O C H8 120.163 1.50 +5VV C9 N CA 120.878 2.68 +5VV C9 N H 119.329 3.00 +5VV CA N H 119.793 2.04 +5VV O11 C9 N 125.248 1.50 +5VV O11 C9 O10 123.724 1.50 +5VV N C9 O10 111.028 3.00 +5VV C9 O10 H10 110.328 3.00 +5VV CB CA N 111.753 2.29 +5VV CB CA C 110.119 3.00 +5VV CB CA HA 109.051 1.59 +5VV N CA C 111.439 3.00 +5VV N CA HA 107.447 1.50 +5VV C CA HA 108.335 1.67 +5VV CG CB CA 112.473 3.00 +5VV CG CB H4 109.132 1.50 +5VV CG CB H5 109.132 1.50 +5VV CA CB H4 109.043 1.50 +5VV CA CB H5 109.043 1.50 +5VV H4 CB H5 108.039 1.50 +5VV ND2 CG OD1 122.581 1.50 +5VV ND2 CG CB 117.180 1.62 +5VV OD1 CG CB 120.239 1.50 +5VV CG ND2 H6 119.917 2.87 +5VV CG ND2 H7 119.917 2.87 +5VV H6 ND2 H7 120.165 3.00 +5VV CA C O 117.283 2.93 +5VV CA C OXT 117.283 2.93 +5VV O C OXT 125.433 1.50 loop_ _chem_comp_tor.comp_id @@ -115,13 +139,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5VV sp2_sp2_7 O11 C9 N CA 0.000 5.0 2 -5VV sp2_sp3_7 C9 N CA CB 0.000 10.0 6 -5VV sp2_sp2_9 O11 C9 O10 H10 180.000 5.0 2 -5VV sp3_sp3_1 N CA CB CG 180.000 10.0 3 -5VV sp2_sp3_13 O C CA CB 0.000 10.0 6 -5VV sp2_sp3_2 ND2 CG CB CA 120.000 10.0 6 -5VV sp2_sp2_3 OD1 CG ND2 H6 0.000 5.0 2 +5VV sp2_sp2_1 O11 C9 N CA 0.000 5.0 2 +5VV sp2_sp3_1 C9 N CA CB 0.000 20.0 6 +5VV sp2_sp2_2 O11 C9 O10 H10 180.000 5.0 2 +5VV sp3_sp3_1 N CA CB CG 180.000 10.0 3 +5VV sp2_sp3_2 O C CA CB 0.000 20.0 6 +5VV sp2_sp3_3 ND2 CG CB CA 120.000 20.0 6 +5VV sp2_sp2_3 OD1 CG ND2 H6 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -156,8 +180,8 @@ _chem_comp_plane_atom.dist_esd 5VV plan-4 ND2 0.020 5VV plan-5 C 0.020 5VV plan-5 CA 0.020 -5VV plan-5 H8 0.020 5VV plan-5 O 0.020 +5VV plan-5 OXT 0.020 loop_ _pdbx_chem_comp_descriptor.comp_id @@ -165,19 +189,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5VV InChI InChI 1.03 InChI=1S/C5H8N2O4/c6-4(9)1-3(2-8)7-5(10)11/h2-3,7H,1H2,(H2,6,9)(H,10,11)/t3-/m0/s1 -5VV InChIKey InChI 1.03 AKNQOGQFPGWUDZ-VKHMYHEASA-N -5VV SMILES_CANONICAL CACTVS 3.385 NC(=O)C[C@H](NC(O)=O)C=O -5VV SMILES CACTVS 3.385 NC(=O)C[CH](NC(O)=O)C=O -5VV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C([C@@H](C=O)NC(=O)O)C(=O)N -5VV SMILES "OpenEye OEToolkits" 2.0.4 C(C(C=O)NC(=O)O)C(=O)N +5VV InChI InChI 1.06 "InChI=1S/C5H8N2O5/c6-3(8)1-2(4(9)10)7-5(11)12/h2,7H,1H2,(H2,6,8)(H,9,10)(H,11,12)/t2-/m0/s1" +5VV InChIKey InChI 1.06 ZDDDMWAFNPCPER-REOHCLBHSA-N +5VV SMILES_CANONICAL CACTVS 3.385 "NC(=O)C[C@H](NC(O)=O)C(O)=O" +5VV SMILES CACTVS 3.385 "NC(=O)C[CH](NC(O)=O)C(O)=O" +5VV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C(=O)O)NC(=O)O)C(=O)N" +5VV SMILES "OpenEye OEToolkits" 2.0.7 "C(C(C(=O)O)NC(=O)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 -5VV acedrg 243 "dictionary generator" -5VV acedrg_database 11 "data source" -5VV rdkit 2017.03.2 "Chemoinformatics tool" -5VV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5VV acedrg 314 "dictionary generator" +5VV acedrg_database 12 "data source" +5VV rdkit 2023.03.3 "Chemoinformatics tool" +5VV servalcat 0.4.102 'optimization tool' diff --git a/6/6H0.cif b/6/6H0.cif deleted file mode 100644 index f930b1e1f1..0000000000 --- a/6/6H0.cif +++ /dev/null @@ -1,341 +0,0 @@ -# -data_comp_list -loop_ -_chem_comp.id -_chem_comp.three_letter_code -_chem_comp.name -_chem_comp.group -_chem_comp.number_atoms_all -_chem_comp.number_atoms_nh -_chem_comp.desc_level -6H0 6H0 ~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide NON-POLYMER 51 28 . -# -data_comp_6H0 -# -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.type_energy -_chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -6H0 O1 O O 0 -35.940 -6.032 -22.798 -6H0 C2 C C1 0 -36.188 -4.827 -22.872 -6H0 C4 C CH2 0 -38.406 -5.064 -23.934 -6H0 C5 C CH2 0 -39.431 -5.450 -22.884 -6H0 C6 C CH2 0 -40.295 -4.281 -22.434 -6H0 C7 C CH2 0 -41.455 -4.697 -21.568 -6H0 C8 C CR6 0 -41.771 -5.592 -19.315 -6H0 C9 C CR16 0 -41.124 -6.090 -18.188 -6H0 N3 N NH1 0 -37.297 -4.300 -23.373 -6H0 O7 O O2 0 -40.934 -5.088 -20.290 -6H0 C13 C CR16 0 -43.163 -5.624 -19.384 -6H0 C10 C CR16 0 -41.868 -6.618 -17.144 -6H0 C11 C CR16 0 -43.251 -6.652 -17.212 -6H0 C12 C CR6 0 -43.910 -6.155 -18.334 -6H0 C14 C CH2 0 -45.411 -6.185 -18.423 -6H0 N15 N NH1 0 -45.913 -7.455 -18.945 -6H0 C16 C C 0 -46.718 -8.273 -18.252 -6H0 O17 O O 0 -47.047 -8.063 -17.084 -6H0 C18 C CR6 0 -47.248 -9.482 -18.974 -6H0 C19 C CR16 0 -47.827 -9.373 -20.236 -6H0 C20 C CR16 0 -48.318 -10.489 -20.892 -6H0 C21 C CR6 0 -48.240 -11.734 -20.282 -6H0 S24 S S3 0 -48.871 -13.161 -21.115 -6H0 O27 O O 0 -48.212 -14.312 -20.574 -6H0 O25 O O 0 -48.780 -12.917 -22.524 -6H0 N26 N NT2 0 -50.429 -13.303 -20.763 -6H0 C22 C CR16 0 -47.675 -11.860 -19.020 -6H0 C23 C CR16 0 -47.185 -10.736 -18.373 -6H0 H1 H H 0 -35.535 -4.198 -22.543 -6H0 H2 H H 0 -38.844 -4.526 -24.628 -6H0 H3 H H 0 -38.058 -5.876 -24.360 -6H0 H4 H H 0 -38.965 -5.820 -22.104 -6H0 H5 H H 0 -40.011 -6.152 -23.249 -6H0 H6 H H 0 -40.642 -3.817 -23.225 -6H0 H7 H H 0 -39.739 -3.646 -21.936 -6H0 H8 H H 0 -41.932 -5.447 -21.979 -6H0 H9 H H 0 -42.080 -3.951 -21.461 -6H0 H10 H H 0 -40.184 -6.069 -18.136 -6H0 H11 H H 0 -37.361 -3.439 -23.364 -6H0 H12 H H 0 -43.609 -5.286 -20.145 -6H0 H13 H H 0 -41.428 -6.956 -16.384 -6H0 H14 H H 0 -43.750 -7.014 -16.496 -6H0 H15 H H 0 -45.708 -5.461 -19.012 -6H0 H16 H H 0 -45.784 -6.014 -17.534 -6H0 H17 H H 0 -45.658 -7.690 -19.749 -6H0 H18 H H 0 -47.879 -8.532 -20.655 -6H0 H19 H H 0 -48.701 -10.403 -21.743 -6H0 H20 H H 0 -50.720 -14.119 -20.831 -6H0 H21 H H 0 -50.655 -12.876 -20.041 -6H0 H22 H H 0 -47.624 -12.698 -18.606 -6H0 H23 H H 0 -46.802 -10.827 -17.519 -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -6H0 O1 C2 DOUBLE n 1.232 0.0100 1.232 0.0100 -6H0 C2 N3 SINGLE n 1.324 0.0100 1.324 0.0100 -6H0 C4 N3 SINGLE n 1.456 0.0136 1.456 0.0136 -6H0 C4 C5 SINGLE n 1.517 0.0143 1.517 0.0143 -6H0 C5 C6 SINGLE n 1.522 0.0187 1.522 0.0187 -6H0 C6 C7 SINGLE n 1.506 0.0128 1.506 0.0128 -6H0 S24 N26 SINGLE n 1.603 0.0110 1.603 0.0110 -6H0 S24 O25 DOUBLE n 1.433 0.0100 1.433 0.0100 -6H0 C7 O7 SINGLE n 1.432 0.0101 1.432 0.0101 -6H0 C19 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 -6H0 C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -6H0 C8 O7 SINGLE n 1.375 0.0105 1.375 0.0105 -6H0 C21 S24 SINGLE n 1.766 0.0100 1.766 0.0100 -6H0 S24 O27 DOUBLE n 1.433 0.0100 1.433 0.0100 -6H0 C18 C19 SINGLE y 1.389 0.0100 1.389 0.0100 -6H0 C21 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -6H0 C8 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -6H0 C8 C9 SINGLE y 1.386 0.0109 1.386 0.0109 -6H0 C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -6H0 C9 C10 DOUBLE y 1.382 0.0111 1.382 0.0111 -6H0 C14 N15 SINGLE n 1.458 0.0100 1.458 0.0100 -6H0 N15 C16 SINGLE n 1.334 0.0100 1.334 0.0100 -6H0 C16 C18 SINGLE n 1.502 0.0100 1.502 0.0100 -6H0 C18 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 -6H0 C12 C14 SINGLE n 1.504 0.0100 1.504 0.0100 -6H0 C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -6H0 C22 C23 SINGLE y 1.382 0.0100 1.382 0.0100 -6H0 C10 C11 SINGLE y 1.382 0.0119 1.382 0.0119 -6H0 C16 O17 DOUBLE n 1.230 0.0114 1.230 0.0114 -6H0 C2 H1 SINGLE n 1.082 0.0130 0.964 0.0200 -6H0 C4 H2 SINGLE n 1.089 0.0100 0.981 0.0152 -6H0 C4 H3 SINGLE n 1.089 0.0100 0.981 0.0152 -6H0 C5 H4 SINGLE n 1.089 0.0100 0.981 0.0160 -6H0 C5 H5 SINGLE n 1.089 0.0100 0.981 0.0160 -6H0 C6 H6 SINGLE n 1.089 0.0100 0.980 0.0166 -6H0 C6 H7 SINGLE n 1.089 0.0100 0.980 0.0166 -6H0 C7 H8 SINGLE n 1.089 0.0100 0.979 0.0131 -6H0 C7 H9 SINGLE n 1.089 0.0100 0.979 0.0131 -6H0 C9 H10 SINGLE n 1.082 0.0130 0.942 0.0163 -6H0 N3 H11 SINGLE n 1.016 0.0100 0.864 0.0150 -6H0 C13 H12 SINGLE n 1.082 0.0130 0.945 0.0164 -6H0 C10 H13 SINGLE n 1.082 0.0130 0.941 0.0152 -6H0 C11 H14 SINGLE n 1.082 0.0130 0.944 0.0174 -6H0 C14 H15 SINGLE n 1.089 0.0100 0.980 0.0169 -6H0 C14 H16 SINGLE n 1.089 0.0100 0.980 0.0169 -6H0 N15 H17 SINGLE n 1.016 0.0100 0.875 0.0200 -6H0 C19 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -6H0 C20 H19 SINGLE n 1.082 0.0130 0.937 0.0111 -6H0 N26 H20 SINGLE n 1.036 0.0160 0.869 0.0200 -6H0 N26 H21 SINGLE n 1.036 0.0160 0.869 0.0200 -6H0 C22 H22 SINGLE n 1.082 0.0130 0.937 0.0111 -6H0 C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -6H0 O1 C2 N3 124.702 1.59 -6H0 O1 C2 H1 119.148 2.52 -6H0 N3 C2 H1 116.150 2.10 -6H0 N3 C4 C5 112.309 1.89 -6H0 N3 C4 H2 109.102 1.50 -6H0 N3 C4 H3 109.102 1.50 -6H0 C5 C4 H2 109.197 1.51 -6H0 C5 C4 H3 109.197 1.51 -6H0 H2 C4 H3 107.877 1.50 -6H0 C4 C5 C6 113.118 2.03 -6H0 C4 C5 H4 108.956 1.50 -6H0 C4 C5 H5 108.956 1.50 -6H0 C6 C5 H4 108.937 1.50 -6H0 C6 C5 H5 108.937 1.50 -6H0 H4 C5 H5 107.927 1.57 -6H0 C5 C6 C7 113.301 2.18 -6H0 C5 C6 H6 109.064 1.50 -6H0 C5 C6 H7 109.064 1.50 -6H0 C7 C6 H6 108.916 1.50 -6H0 C7 C6 H7 108.916 1.50 -6H0 H6 C6 H7 107.788 1.50 -6H0 C6 C7 O7 107.985 2.03 -6H0 C6 C7 H8 110.162 1.50 -6H0 C6 C7 H9 110.162 1.50 -6H0 O7 C7 H8 109.943 1.50 -6H0 O7 C7 H9 109.943 1.50 -6H0 H8 C7 H9 108.474 1.50 -6H0 O7 C8 C13 119.661 3.00 -6H0 O7 C8 C9 120.207 3.00 -6H0 C13 C8 C9 120.132 1.50 -6H0 C8 C9 C10 119.321 1.50 -6H0 C8 C9 H10 120.305 1.50 -6H0 C10 C9 H10 120.374 1.50 -6H0 C2 N3 C4 124.001 1.64 -6H0 C2 N3 H11 117.761 3.00 -6H0 C4 N3 H11 118.238 1.83 -6H0 C7 O7 C8 118.103 1.50 -6H0 C8 C13 C12 120.285 1.50 -6H0 C8 C13 H12 119.841 1.50 -6H0 C12 C13 H12 119.874 1.50 -6H0 C9 C10 C11 120.471 1.50 -6H0 C9 C10 H13 119.629 1.50 -6H0 C11 C10 H13 119.907 1.50 -6H0 C12 C11 C10 120.410 1.50 -6H0 C12 C11 H14 119.759 1.50 -6H0 C10 C11 H14 119.832 1.50 -6H0 C13 C12 C14 119.826 1.50 -6H0 C13 C12 C11 119.375 1.50 -6H0 C14 C12 C11 120.800 1.50 -6H0 N15 C14 C12 112.551 1.55 -6H0 N15 C14 H15 109.133 1.50 -6H0 N15 C14 H16 109.133 1.50 -6H0 C12 C14 H15 109.073 1.50 -6H0 C12 C14 H16 109.073 1.50 -6H0 H15 C14 H16 107.860 1.50 -6H0 C14 N15 C16 121.850 1.50 -6H0 C14 N15 H17 118.637 1.50 -6H0 C16 N15 H17 119.513 1.50 -6H0 N15 C16 C18 116.722 1.50 -6H0 N15 C16 O17 122.313 1.50 -6H0 C18 C16 O17 120.965 1.50 -6H0 C19 C18 C16 120.493 2.80 -6H0 C19 C18 C23 119.014 1.50 -6H0 C16 C18 C23 120.493 2.80 -6H0 C20 C19 C18 120.778 1.50 -6H0 C20 C19 H18 119.373 1.50 -6H0 C18 C19 H18 119.849 1.50 -6H0 C19 C20 C21 119.499 1.50 -6H0 C19 C20 H19 120.298 1.50 -6H0 C21 C20 H19 120.203 1.50 -6H0 C20 C21 S24 119.784 1.50 -6H0 C20 C21 C22 120.433 1.50 -6H0 S24 C21 C22 119.784 1.50 -6H0 N26 S24 O25 107.154 1.50 -6H0 N26 S24 C21 108.480 1.50 -6H0 N26 S24 O27 107.154 1.50 -6H0 O25 S24 C21 107.472 1.50 -6H0 O25 S24 O27 118.954 1.50 -6H0 C21 S24 O27 107.472 1.50 -6H0 S24 N26 H20 113.070 3.00 -6H0 S24 N26 H21 113.070 3.00 -6H0 H20 N26 H21 115.993 3.00 -6H0 C21 C22 C23 119.499 1.50 -6H0 C21 C22 H22 120.203 1.50 -6H0 C23 C22 H22 120.298 1.50 -6H0 C18 C23 C22 120.778 1.50 -6H0 C18 C23 H23 119.849 1.50 -6H0 C22 C23 H23 119.373 1.50 -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 -6H0 const_sp2_sp2_7 C14 C12 C13 C8 180.000 5.0 2 -6H0 const_13 C9 C10 C11 C12 0.000 10.0 2 -6H0 const_10 C10 C11 C12 C14 180.000 10.0 2 -6H0 sp2_sp3_20 C13 C12 C14 N15 -90.000 10.0 6 -6H0 sp2_sp3_14 C16 N15 C14 C12 120.000 10.0 6 -6H0 sp2_sp2_9 O17 C16 N15 C14 0.000 5.0 2 -6H0 sp2_sp2_11 N15 C16 C18 C19 180.000 5.0 2 -6H0 const_23 C16 C18 C19 C20 180.000 10.0 2 -6H0 const_47 C16 C18 C23 C22 180.000 10.0 2 -6H0 const_25 C18 C19 C20 C21 0.000 10.0 2 -6H0 sp2_sp2_1 O1 C2 N3 C4 180.000 5.0 2 -6H0 const_30 C19 C20 C21 S24 180.000 10.0 2 -6H0 sp2_sp3_9 C20 C21 S24 N26 30.000 10.0 6 -6H0 const_35 S24 C21 C22 C23 180.000 10.0 2 -6H0 sp3_sp3_29 H20 N26 S24 O25 -60.000 10.0 3 -6H0 const_37 C21 C22 C23 C18 0.000 10.0 2 -6H0 sp3_sp3_1 N3 C4 C5 C6 180.000 10.0 3 -6H0 sp2_sp3_2 C2 N3 C4 C5 120.000 10.0 6 -6H0 sp3_sp3_10 C4 C5 C6 C7 180.000 10.0 3 -6H0 sp3_sp3_19 C5 C6 C7 O7 180.000 10.0 3 -6H0 sp3_sp3_34 C6 C7 O7 C8 180.000 10.0 3 -6H0 const_sp2_sp2_2 C12 C13 C8 O7 180.000 5.0 2 -6H0 const_43 O7 C8 C9 C10 180.000 10.0 2 -6H0 sp2_sp2_5 C13 C8 O7 C7 180.000 5.0 2 -6H0 const_17 C11 C10 C9 C8 0.000 10.0 2 -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -6H0 chir_1 S24 O25 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 -6H0 plan-1 C10 0.020 -6H0 plan-1 C11 0.020 -6H0 plan-1 C12 0.020 -6H0 plan-1 C13 0.020 -6H0 plan-1 C14 0.020 -6H0 plan-1 C8 0.020 -6H0 plan-1 C9 0.020 -6H0 plan-1 H10 0.020 -6H0 plan-1 H12 0.020 -6H0 plan-1 H13 0.020 -6H0 plan-1 H14 0.020 -6H0 plan-1 O7 0.020 -6H0 plan-2 C16 0.020 -6H0 plan-2 C18 0.020 -6H0 plan-2 C19 0.020 -6H0 plan-2 C20 0.020 -6H0 plan-2 C21 0.020 -6H0 plan-2 C22 0.020 -6H0 plan-2 C23 0.020 -6H0 plan-2 H18 0.020 -6H0 plan-2 H19 0.020 -6H0 plan-2 H22 0.020 -6H0 plan-2 H23 0.020 -6H0 plan-2 S24 0.020 -6H0 plan-3 C2 0.020 -6H0 plan-3 H1 0.020 -6H0 plan-3 N3 0.020 -6H0 plan-3 O1 0.020 -6H0 plan-4 C2 0.020 -6H0 plan-4 C4 0.020 -6H0 plan-4 H11 0.020 -6H0 plan-4 N3 0.020 -6H0 plan-5 C14 0.020 -6H0 plan-5 C16 0.020 -6H0 plan-5 H17 0.020 -6H0 plan-5 N15 0.020 -6H0 plan-6 C16 0.020 -6H0 plan-6 C18 0.020 -6H0 plan-6 N15 0.020 -6H0 plan-6 O17 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 -6H0 InChI InChI 1.03 InChI=1S/C19H23N3O5S/c20-28(25,26)18-8-6-16(7-9-18)19(24)22-13-15-4-3-5-17(12-15)27-11-2-1-10-21-14-23/h3-9,12,14H,1-2,10-11,13H2,(H,21,23)(H,22,24)(H2,20,25,26) -6H0 InChIKey InChI 1.03 ASGCSQAUBAMMLK-UHFFFAOYSA-N -6H0 SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC=O)c2 -6H0 SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC=O)c2 -6H0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc(cc(c1)OCCCCNC=O)CNC(=O)c2ccc(cc2)S(=O)(=O)N -6H0 SMILES "OpenEye OEToolkits" 2.0.5 c1cc(cc(c1)OCCCCNC=O)CNC(=O)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 -6H0 acedrg 243 "dictionary generator" -6H0 acedrg_database 11 "data source" -6H0 rdkit 2017.03.2 "Chemoinformatics tool" -6H0 refmac5 5.8.0238 "optimization tool" diff --git a/6/6KB.cif b/6/6KB.cif index 5fe6a1db91..c04f1dae41 100644 --- a/6/6KB.cif +++ b/6/6KB.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 -6KB 6KB "4-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxybutanoic acid" NON-POLYMER 71 46 . -# +6KB 6KB "4-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxybutanoic acid" NON-POLYMER 71 46 . + data_comp_6KB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6KB O18 O O 0 22.296 34.731 44.375 -6KB C18 C C 0 22.366 35.139 43.199 -6KB O19 O OC -1 21.877 36.219 42.814 -6KB C17 C CH2 0 23.088 34.274 42.180 -6KB C16 C CH2 0 22.306 33.086 41.669 -6KB C15 C CH2 0 21.096 33.471 40.842 -6KB O17 O O2 0 21.466 34.246 39.701 -6KB C14 C CH1 0 21.948 33.584 38.563 -6KB O14 O O2 0 22.939 34.351 37.881 -6KB C13 C CH1 0 20.801 33.470 37.554 -6KB O16 O OH1 0 20.932 32.399 36.642 -6KB C12 C CH1 0 20.819 34.842 36.887 -6KB O15 O OH1 0 20.276 34.834 35.573 -6KB C20 C CH1 0 22.319 35.172 36.862 -6KB C19 C CH2 0 22.683 36.618 37.104 -6KB O13 O O2 0 22.288 37.005 38.448 -6KB NP P P 0 22.260 38.559 38.849 -6KB O12 O OP -1 21.902 38.689 40.293 -6KB O11 O O 0 21.445 39.318 37.854 -6KB O3 O O2 0 23.802 38.960 38.667 -6KB AP P P 0 24.567 40.370 38.678 -6KB O9 O OP -1 25.998 40.135 39.033 -6KB O10 O O 0 24.264 41.089 37.405 -6KB O8 O O2 0 23.833 41.115 39.895 -6KB C10 C CH2 0 24.055 42.538 40.072 -6KB C7 C CH1 0 23.436 42.984 41.374 -6KB C9 C CH1 0 23.491 44.490 41.665 -6KB O7 O OH1 0 22.390 44.889 42.472 -6KB O6 O O2 0 24.149 42.365 42.475 -6KB C6 C CH1 0 24.879 43.337 43.190 -6KB C8 C CH1 0 24.835 44.621 42.369 -6KB O4 O O2 0 24.889 45.762 43.233 -6KB AP2 P P 0 25.788 46.992 42.685 -6KB OP3 O O 0 25.552 48.152 43.635 -6KB OP2 O OP -1 27.231 46.522 42.706 -6KB OP1 O OP -1 25.306 47.297 41.280 -6KB N5 N NT 0 26.243 42.845 43.405 -6KB C3 C CR56 0 27.102 43.298 44.370 -6KB N3 N NRD6 0 26.860 44.253 45.288 -6KB C5 C CR16 0 27.922 44.438 46.074 -6KB N2 N NRD6 0 29.114 43.819 46.047 -6KB C1 C CR6 0 29.326 42.860 45.108 -6KB N1 N NH2 0 30.504 42.245 45.077 -6KB C2 C CR56 0 28.270 42.576 44.215 -6KB N4 N NRD5 0 28.143 41.680 43.160 -6KB C4 C CR15 0 26.927 41.873 42.703 -6KB H2 H H 0 23.917 33.945 42.590 -6KB H3 H H 0 23.342 34.837 41.419 -6KB H4 H H 0 22.001 32.547 42.428 -6KB H5 H H 0 22.891 32.524 41.118 -6KB H6 H H 0 20.469 33.984 41.391 -6KB H7 H H 0 20.632 32.661 40.546 -6KB H8 H H 0 22.337 32.706 38.806 -6KB H9 H H 0 19.926 33.347 38.066 -6KB H10 H H 0 21.693 32.427 36.266 -6KB H11 H H 0 20.302 35.532 37.483 -6KB H12 H H 0 20.328 35.618 35.251 -6KB H13 H H 0 22.701 34.901 35.952 -6KB H14 H H 0 22.224 37.189 36.440 -6KB H15 H H 0 23.659 36.736 36.996 -6KB H18 H H 0 23.647 43.037 39.322 -6KB H19 H H 0 25.026 42.727 40.084 -6KB H20 H H 0 22.502 42.683 41.389 -6KB H21 H H 0 23.499 45.003 40.816 -6KB H22 H H 0 22.419 45.731 42.575 -6KB H23 H H 0 24.453 43.495 44.063 -6KB H24 H H 0 25.565 44.639 41.708 -6KB H27 H H 0 27.822 45.096 46.745 -6KB H28 H H 0 30.539 41.378 44.944 -6KB H29 H H 0 31.240 42.708 45.189 -6KB H30 H H 0 26.572 41.389 41.976 +6KB O18 O1 O O 0 10.952 3.655 -2.828 +6KB C18 C1 C C 0 10.656 3.792 -1.622 +6KB O19 O2 O OC -1 10.704 4.889 -1.025 +6KB C17 C2 C CH2 0 10.226 2.557 -0.847 +6KB C16 C3 C CH2 0 8.764 2.550 -0.396 +6KB C15 C4 C CH2 0 8.348 1.289 0.336 +6KB O17 O3 O O2 0 6.963 1.377 0.704 +6KB C14 C5 C CH1 0 6.275 0.228 1.151 +6KB O14 O4 O O2 0 5.885 -0.605 0.072 +6KB C13 C6 C CH1 0 4.954 0.690 1.795 +6KB O16 O5 O OH1 0 5.055 1.083 3.159 +6KB C12 C7 C CH1 0 4.027 -0.511 1.572 +6KB O15 O6 O OH1 0 4.079 -1.435 2.660 +6KB C20 C8 C CH1 0 4.557 -1.137 0.268 +6KB C19 C9 C CH2 0 3.741 -0.889 -0.982 +6KB O13 O7 O O2 0 2.416 -1.462 -0.831 +6KB PN P1 P P 0 1.379 -1.220 -2.024 +6KB O12 O8 O OP -1 1.825 -1.952 -3.236 +6KB O11 O9 O O 0 1.070 0.229 -2.138 +6KB O3 O10 O O2 0 0.099 -1.962 -1.414 +6KB PA P2 P P 0 -0.634 -1.858 0.009 +6KB O9 O11 O OP -1 0.043 -2.802 0.933 +6KB O10 O12 O O 0 -0.674 -0.430 0.419 +6KB O8 O13 O O2 0 -2.116 -2.397 -0.271 +6KB C10 C10 C CH2 0 -2.908 -1.706 -1.277 +6KB C7 C11 C CH1 0 -4.364 -2.090 -1.140 +6KB C9 C12 C CH1 0 -5.349 -1.334 -2.049 +6KB O7 O14 O OH1 0 -5.456 -1.875 -3.362 +6KB O6 O15 O O2 0 -4.814 -1.808 0.205 +6KB C6 C13 C CH1 0 -6.128 -1.255 0.201 +6KB C8 C14 C CH1 0 -6.645 -1.424 -1.233 +6KB O4 O16 O O2 0 -7.261 -2.710 -1.338 +6KB PA2 P3 P P 0 -8.467 -3.038 -2.376 +6KB OP3 O17 O O 0 -8.872 -4.480 -2.112 +6KB OP2 O18 O OP -1 -9.603 -2.069 -2.069 +6KB OP1 O19 O OP -1 -7.930 -2.849 -3.787 +6KB N5 N1 N NR5 0 -6.036 0.112 0.743 +6KB C3 C15 C CR56 0 -6.424 0.443 2.024 +6KB N3 N2 N NRD6 0 -6.942 -0.365 2.966 +6KB C5 C16 C CR16 0 -7.202 0.302 4.085 +6KB N2 N3 N NRD6 0 -7.019 1.597 4.359 +6KB C1 C17 C CR6 0 -6.497 2.395 3.396 +6KB N1 N4 N NH2 0 -6.309 3.688 3.661 +6KB C2 C18 C CR56 0 -6.180 1.796 2.163 +6KB N4 N5 N NRD5 0 -5.644 2.318 0.997 +6KB C4 C19 C CR15 0 -5.575 1.285 0.193 +6KB H2 H2 H H 0 10.803 2.472 -0.057 +6KB H3 H3 H H 0 10.384 1.770 -1.413 +6KB H4 H4 H H 0 8.608 3.323 0.190 +6KB H5 H5 H H 0 8.191 2.654 -1.187 +6KB H6 H6 H H 0 8.492 0.508 -0.251 +6KB H7 H7 H H 0 8.901 1.168 1.145 +6KB H8 H8 H H 0 6.813 -0.282 1.804 +6KB H9 H9 H H 0 4.590 1.452 1.272 +6KB H10 H10 H H 0 5.539 1.767 3.236 +6KB H11 H11 H H 0 3.077 -0.164 1.465 +6KB H12 H12 H H 0 3.542 -2.073 2.545 +6KB H13 H13 H H 0 4.631 -2.116 0.395 +6KB H14 H14 H H 0 4.196 -1.301 -1.760 +6KB H15 H15 H H 0 3.669 0.087 -1.144 +6KB H18 H18 H H 0 -2.819 -0.726 -1.149 +6KB H19 H19 H H 0 -2.581 -1.934 -2.184 +6KB H20 H20 H H 0 -4.466 -3.064 -1.304 +6KB H21 H21 H H 0 -5.087 -0.380 -2.090 +6KB H22 H22 H H 0 -4.736 -1.785 -3.788 +6KB H23 H23 H H 0 -6.735 -1.780 0.822 +6KB H24 H24 H H 0 -7.318 -0.732 -1.451 +6KB H27 H27 H H 0 -7.569 -0.213 4.789 +6KB H28 H28 H H 0 -6.523 4.016 4.450 +6KB H29 H29 H H 0 -5.969 4.218 3.044 +6KB H30 H30 H H 0 -5.244 1.347 -0.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6KB O18 O(CCO) +6KB C18 C(CCHH)(O)2 +6KB O19 O(CCO) +6KB C17 C(CCHH)(COO)(H)2 +6KB C16 C(CCHH)(CHHO)(H)2 +6KB C15 C(OC[5])(CCHH)(H)2 +6KB O17 O(C[5]C[5]O[5]H)(CCHH) +6KB C14 C[5](C[5]C[5]HO)(O[5]C[5])(OC)(H){1|C<4>,1|O<2>,2|H<1>} +6KB O14 O[5](C[5]C[5]CH)(C[5]C[5]HO){2|H<1>,2|O<2>} +6KB C13 C[5](C[5]C[5]HO)(C[5]O[5]HO)(OH)(H){1|C<4>,1|H<1>} +6KB O16 O(C[5]C[5]2H)(H) +6KB C12 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>} +6KB O15 O(C[5]C[5]2H)(H) +6KB C20 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){2|H<1>,2|O<2>} +6KB C19 C(C[5]C[5]O[5]H)(OP)(H)2 +6KB O13 O(CC[5]HH)(PO3) +6KB PN P(OC)(OP)(O)2 +6KB O12 O(PO3) +6KB O11 O(PO3) +6KB O3 O(PO3)2 +6KB PA P(OC)(OP)(O)2 +6KB O9 O(PO3) +6KB O10 O(PO3) +6KB O8 O(CC[5]HH)(PO3) +6KB C10 C(C[5]C[5]O[5]H)(OP)(H)2 +6KB C7 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +6KB C9 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +6KB O7 O(C[5]C[5]2H)(H) +6KB O6 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +6KB 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>} +6KB C8 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>} +6KB O4 O(C[5]C[5]2H)(PO3) +6KB PA2 P(OC[5])(O)3 +6KB OP3 O(PO3) +6KB OP2 O(PO3) +6KB OP1 O(PO3) +6KB 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>} +6KB 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>} +6KB 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>} +6KB C5 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +6KB N2 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +6KB 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>} +6KB N1 N(C[6a]C[5a,6a]N[6a])(H)2 +6KB 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>} +6KB 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>} +6KB 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>} +6KB H2 H(CCCH) +6KB H3 H(CCCH) +6KB H4 H(CCCH) +6KB H5 H(CCCH) +6KB H6 H(CCHO) +6KB H7 H(CCHO) +6KB H8 H(C[5]C[5]O[5]O) +6KB H9 H(C[5]C[5]2O) +6KB H10 H(OC[5]) +6KB H11 H(C[5]C[5]2O) +6KB H12 H(OC[5]) +6KB H13 H(C[5]C[5]O[5]C) +6KB H14 H(CC[5]HO) +6KB H15 H(CC[5]HO) +6KB H18 H(CC[5]HO) +6KB H19 H(CC[5]HO) +6KB H20 H(C[5]C[5]O[5]C) +6KB H21 H(C[5]C[5]2O) +6KB H22 H(OC[5]) +6KB H23 H(C[5]N[5a]C[5]O[5]) +6KB H24 H(C[5]C[5]2O) +6KB H27 H(C[6a]N[6a]2) +6KB H28 H(NC[6a]H) +6KB H29 H(NC[6a]H) +6KB H30 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 -6KB AP2 OP3 DOUBLE n 1.517 0.0192 1.517 0.0192 -6KB AP2 OP1 SINGLE n 1.517 0.0192 1.517 0.0192 -6KB AP2 OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -6KB O4 AP2 SINGLE n 1.614 0.0178 1.614 0.0178 -6KB C8 O4 SINGLE n 1.425 0.0152 1.425 0.0152 -6KB C12 O15 SINGLE n 1.421 0.0100 1.421 0.0100 -6KB C13 O16 SINGLE n 1.413 0.0100 1.413 0.0100 -6KB C9 C8 SINGLE n 1.523 0.0106 1.523 0.0106 -6KB C6 C8 SINGLE n 1.524 0.0100 1.524 0.0100 -6KB C13 C12 SINGLE n 1.527 0.0109 1.527 0.0109 -6KB C14 C13 SINGLE n 1.533 0.0105 1.533 0.0105 -6KB C9 O7 SINGLE n 1.422 0.0100 1.422 0.0100 -6KB C7 C9 SINGLE n 1.535 0.0100 1.535 0.0100 -6KB C12 C20 SINGLE n 1.535 0.0100 1.535 0.0100 -6KB NP O11 DOUBLE n 1.493 0.0122 1.493 0.0122 -6KB O18 C18 DOUBLE n 1.247 0.0187 1.247 0.0187 -6KB C6 N5 SINGLE n 1.458 0.0200 1.458 0.0200 -6KB O6 C6 SINGLE n 1.409 0.0100 1.409 0.0100 -6KB N5 C4 SINGLE y 1.372 0.0200 1.372 0.0200 -6KB N4 C4 DOUBLE y 1.310 0.0100 1.310 0.0100 -6KB O17 C14 SINGLE n 1.400 0.0100 1.400 0.0100 -6KB C14 O14 SINGLE n 1.423 0.0192 1.423 0.0192 -6KB N5 C3 SINGLE y 1.372 0.0100 1.372 0.0100 -6KB O14 C20 SINGLE n 1.445 0.0110 1.445 0.0110 -6KB C20 C19 SINGLE n 1.509 0.0100 1.509 0.0100 -6KB C10 C7 SINGLE n 1.509 0.0100 1.509 0.0100 -6KB C7 O6 SINGLE n 1.451 0.0100 1.451 0.0100 -6KB O8 C10 SINGLE n 1.450 0.0166 1.450 0.0166 -6KB C2 N4 SINGLE y 1.388 0.0100 1.388 0.0100 -6KB C15 O17 SINGLE n 1.423 0.0200 1.423 0.0200 -6KB NP O12 SINGLE n 1.493 0.0122 1.493 0.0122 -6KB O13 NP SINGLE n 1.604 0.0133 1.604 0.0133 -6KB NP O3 SINGLE n 1.604 0.0133 1.604 0.0133 -6KB C3 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -6KB C3 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -6KB C19 O13 SINGLE n 1.450 0.0166 1.450 0.0166 -6KB C18 C17 SINGLE n 1.519 0.0109 1.519 0.0109 -6KB C18 O19 SINGLE n 1.247 0.0187 1.247 0.0187 -6KB C1 C2 DOUBLE y 1.408 0.0100 1.408 0.0100 -6KB C16 C15 SINGLE n 1.508 0.0200 1.508 0.0200 -6KB C17 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -6KB O3 AP SINGLE n 1.604 0.0133 1.604 0.0133 -6KB N3 C5 SINGLE y 1.330 0.0100 1.330 0.0100 -6KB AP O10 DOUBLE n 1.493 0.0122 1.493 0.0122 -6KB AP O8 SINGLE n 1.604 0.0133 1.604 0.0133 -6KB C1 N1 SINGLE n 1.330 0.0100 1.330 0.0100 -6KB N2 C1 SINGLE y 1.354 0.0100 1.354 0.0100 -6KB AP O9 SINGLE n 1.493 0.0122 1.493 0.0122 -6KB C5 N2 DOUBLE y 1.339 0.0100 1.339 0.0100 -6KB C17 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -6KB C17 H3 SINGLE n 1.089 0.0100 0.981 0.0185 -6KB C16 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -6KB C16 H5 SINGLE n 1.089 0.0100 0.980 0.0160 -6KB C15 H6 SINGLE n 1.089 0.0100 0.979 0.0200 -6KB C15 H7 SINGLE n 1.089 0.0100 0.979 0.0200 -6KB C14 H8 SINGLE n 1.089 0.0100 0.990 0.0166 -6KB C13 H9 SINGLE n 1.089 0.0100 1.020 0.0200 -6KB O16 H10 SINGLE n 0.970 0.0120 0.849 0.0200 -6KB C12 H11 SINGLE n 1.089 0.0100 1.048 0.0200 -6KB O15 H12 SINGLE n 0.970 0.0120 0.849 0.0200 -6KB C20 H13 SINGLE n 1.089 0.0100 1.024 0.0200 -6KB C19 H14 SINGLE n 1.089 0.0100 0.989 0.0200 -6KB C19 H15 SINGLE n 1.089 0.0100 0.989 0.0200 -6KB C10 H18 SINGLE n 1.089 0.0100 0.989 0.0200 -6KB C10 H19 SINGLE n 1.089 0.0100 0.989 0.0200 -6KB C7 H20 SINGLE n 1.089 0.0100 0.981 0.0200 -6KB C9 H21 SINGLE n 1.089 0.0100 0.992 0.0200 -6KB O7 H22 SINGLE n 0.970 0.0120 0.849 0.0200 -6KB C6 H23 SINGLE n 1.089 0.0100 0.984 0.0200 -6KB C8 H24 SINGLE n 1.089 0.0100 0.985 0.0119 -6KB C5 H27 SINGLE n 1.082 0.0130 0.945 0.0200 -6KB N1 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -6KB N1 H29 SINGLE n 1.016 0.0100 0.877 0.0200 -6KB C4 H30 SINGLE n 1.082 0.0130 0.942 0.0170 +6KB PA2 OP3 DOUBLE n 1.521 0.0200 1.521 0.0200 +6KB PA2 OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +6KB PA2 OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +6KB O4 PA2 SINGLE n 1.620 0.0143 1.620 0.0143 +6KB C8 O4 SINGLE n 1.422 0.0192 1.422 0.0192 +6KB C12 O15 SINGLE n 1.425 0.0100 1.425 0.0100 +6KB C13 O16 SINGLE n 1.421 0.0100 1.421 0.0100 +6KB C9 C8 SINGLE n 1.529 0.0100 1.529 0.0100 +6KB C6 C8 SINGLE n 1.524 0.0127 1.524 0.0127 +6KB C13 C12 SINGLE n 1.531 0.0100 1.531 0.0100 +6KB C14 C13 SINGLE n 1.539 0.0181 1.539 0.0181 +6KB C9 O7 SINGLE n 1.422 0.0100 1.422 0.0100 +6KB C7 C9 SINGLE n 1.532 0.0100 1.532 0.0100 +6KB C12 C20 SINGLE n 1.532 0.0100 1.532 0.0100 +6KB PN O11 DOUBLE n 1.485 0.0100 1.485 0.0100 +6KB O18 C18 DOUBLE n 1.249 0.0161 1.249 0.0161 +6KB C6 N5 SINGLE n 1.462 0.0102 1.462 0.0102 +6KB O6 C6 SINGLE n 1.423 0.0100 1.423 0.0100 +6KB N5 C4 SINGLE y 1.371 0.0100 1.371 0.0100 +6KB N4 C4 DOUBLE y 1.311 0.0100 1.311 0.0100 +6KB O17 C14 SINGLE n 1.402 0.0163 1.402 0.0163 +6KB C14 O14 SINGLE n 1.416 0.0119 1.416 0.0119 +6KB N5 C3 SINGLE y 1.374 0.0101 1.374 0.0101 +6KB O14 C20 SINGLE n 1.441 0.0100 1.441 0.0100 +6KB C20 C19 SINGLE n 1.508 0.0100 1.508 0.0100 +6KB C10 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +6KB C7 O6 SINGLE n 1.444 0.0100 1.444 0.0100 +6KB O8 C10 SINGLE n 1.445 0.0200 1.445 0.0200 +6KB C2 N4 SINGLE y 1.388 0.0100 1.388 0.0100 +6KB C15 O17 SINGLE n 1.431 0.0100 1.431 0.0100 +6KB PN O12 SINGLE n 1.485 0.0100 1.485 0.0100 +6KB O13 PN SINGLE n 1.598 0.0100 1.598 0.0100 +6KB PN O3 SINGLE n 1.600 0.0185 1.600 0.0185 +6KB C3 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +6KB C3 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +6KB C19 O13 SINGLE n 1.445 0.0200 1.445 0.0200 +6KB C18 C17 SINGLE n 1.518 0.0135 1.518 0.0135 +6KB C18 O19 SINGLE n 1.249 0.0161 1.249 0.0161 +6KB C1 C2 DOUBLE y 1.407 0.0100 1.407 0.0100 +6KB C16 C15 SINGLE n 1.511 0.0163 1.511 0.0163 +6KB C17 C16 SINGLE n 1.527 0.0100 1.527 0.0100 +6KB O3 PA SINGLE n 1.600 0.0185 1.600 0.0185 +6KB N3 C5 SINGLE y 1.329 0.0100 1.329 0.0100 +6KB PA O10 DOUBLE n 1.485 0.0100 1.485 0.0100 +6KB PA O8 SINGLE n 1.598 0.0100 1.598 0.0100 +6KB C1 N1 SINGLE n 1.332 0.0107 1.332 0.0107 +6KB N2 C1 SINGLE y 1.355 0.0106 1.355 0.0106 +6KB PA O9 SINGLE n 1.485 0.0100 1.485 0.0100 +6KB C5 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 +6KB C17 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +6KB C17 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +6KB C16 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +6KB C16 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +6KB C15 H6 SINGLE n 1.092 0.0100 0.987 0.0100 +6KB C15 H7 SINGLE n 1.092 0.0100 0.987 0.0100 +6KB C14 H8 SINGLE n 1.092 0.0100 0.987 0.0100 +6KB C13 H9 SINGLE n 1.092 0.0100 0.992 0.0200 +6KB O16 H10 SINGLE n 0.972 0.0180 0.839 0.0200 +6KB C12 H11 SINGLE n 1.092 0.0100 1.016 0.0200 +6KB O15 H12 SINGLE n 0.972 0.0180 0.839 0.0200 +6KB C20 H13 SINGLE n 1.092 0.0100 0.990 0.0200 +6KB C19 H14 SINGLE n 1.092 0.0100 0.991 0.0200 +6KB C19 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +6KB C10 H18 SINGLE n 1.092 0.0100 0.991 0.0200 +6KB C10 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +6KB C7 H20 SINGLE n 1.092 0.0100 0.990 0.0200 +6KB C9 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +6KB O7 H22 SINGLE n 0.972 0.0180 0.839 0.0200 +6KB C6 H23 SINGLE n 1.092 0.0100 1.016 0.0200 +6KB C8 H24 SINGLE n 1.092 0.0100 0.990 0.0134 +6KB C5 H27 SINGLE n 1.085 0.0150 0.946 0.0200 +6KB N1 H28 SINGLE n 1.013 0.0120 0.880 0.0200 +6KB N1 H29 SINGLE n 1.013 0.0120 0.880 0.0200 +6KB C4 H30 SINGLE n 1.085 0.0150 0.942 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,139 +260,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6KB O18 C18 C17 118.214 1.64 -6KB O18 C18 O19 123.571 1.50 -6KB C17 C18 O19 118.214 1.64 -6KB C18 C17 C16 114.629 2.24 -6KB C18 C17 H2 108.404 1.50 -6KB C18 C17 H3 108.404 1.50 -6KB C16 C17 H2 108.567 1.50 -6KB C16 C17 H3 108.567 1.50 -6KB H2 C17 H3 107.521 1.50 -6KB C15 C16 C17 112.111 1.59 -6KB C15 C16 H4 108.201 2.10 -6KB C15 C16 H5 108.201 2.10 -6KB C17 C16 H4 109.297 1.50 -6KB C17 C16 H5 109.297 1.50 -6KB H4 C16 H5 107.788 1.50 -6KB O17 C15 C16 111.018 3.00 -6KB O17 C15 H6 109.660 1.50 -6KB O17 C15 H7 109.660 1.50 -6KB C16 C15 H6 109.976 1.50 -6KB C16 C15 H7 109.976 1.50 -6KB H6 C15 H7 108.175 1.73 -6KB C14 O17 C15 115.671 3.00 -6KB C13 C14 O17 107.824 1.50 -6KB C13 C14 O14 104.139 1.50 -6KB C13 C14 H8 112.997 2.65 -6KB O17 C14 O14 111.996 1.71 -6KB O17 C14 H8 109.703 2.50 -6KB O14 C14 H8 108.950 2.29 -6KB C14 O14 C20 108.379 1.72 -6KB O16 C13 C12 112.463 2.73 -6KB O16 C13 C14 114.767 2.06 -6KB O16 C13 H9 108.546 1.50 -6KB C12 C13 C14 104.443 2.26 -6KB C12 C13 H9 110.255 2.04 -6KB C14 C13 H9 108.834 1.50 -6KB C13 O16 H10 110.011 1.50 -6KB O15 C12 C13 112.463 2.73 -6KB O15 C12 C20 111.281 2.46 -6KB O15 C12 H11 110.380 1.67 -6KB C13 C12 C20 102.352 1.50 -6KB C13 C12 H11 110.255 2.04 -6KB C20 C12 H11 110.452 2.54 -6KB C12 O15 H12 108.744 3.00 -6KB C12 C20 O14 105.508 1.50 -6KB C12 C20 C19 116.008 1.52 -6KB C12 C20 H13 109.363 1.86 -6KB O14 C20 C19 109.123 1.50 -6KB O14 C20 H13 109.199 2.08 -6KB C19 C20 H13 108.268 1.50 -6KB C20 C19 O13 109.342 1.50 -6KB C20 C19 H14 109.624 1.50 -6KB C20 C19 H15 109.624 1.50 -6KB O13 C19 H14 109.845 1.50 -6KB O13 C19 H15 109.845 1.50 -6KB H14 C19 H15 108.472 1.50 -6KB NP O13 C19 118.553 2.41 -6KB O11 NP O12 118.411 2.35 -6KB O11 NP O13 109.410 1.50 -6KB O11 NP O3 108.816 2.14 -6KB O12 NP O13 109.410 1.50 -6KB O12 NP O3 108.816 2.14 -6KB O13 NP O3 101.065 1.97 -6KB NP O3 AP 132.542 3.00 -6KB O3 AP O10 108.816 2.14 -6KB O3 AP O8 101.065 1.97 -6KB O3 AP O9 108.816 2.14 -6KB O10 AP O8 109.410 1.50 -6KB O10 AP O9 118.411 2.35 -6KB O8 AP O9 109.410 1.50 -6KB C10 O8 AP 118.553 2.41 -6KB C7 C10 O8 109.342 1.50 -6KB C7 C10 H18 109.624 1.50 -6KB C7 C10 H19 109.624 1.50 -6KB O8 C10 H18 109.845 1.50 -6KB O8 C10 H19 109.845 1.50 -6KB H18 C10 H19 108.472 1.50 -6KB C9 C7 C10 116.008 1.52 -6KB C9 C7 O6 105.388 1.50 -6KB C9 C7 H20 109.363 1.86 -6KB C10 C7 O6 109.123 1.50 -6KB C10 C7 H20 108.268 1.50 -6KB O6 C7 H20 108.947 1.50 -6KB C8 C9 O7 112.463 2.73 -6KB C8 C9 C7 102.352 1.50 -6KB C8 C9 H21 110.255 2.04 -6KB O7 C9 C7 111.281 2.46 -6KB O7 C9 H21 110.380 1.67 -6KB C7 C9 H21 110.452 2.54 -6KB C9 O7 H22 108.744 3.00 -6KB C6 O6 C7 109.903 1.50 -6KB C8 C6 N5 113.752 2.20 -6KB C8 C6 O6 106.416 1.50 -6KB C8 C6 H23 109.319 1.50 -6KB N5 C6 O6 108.167 1.51 -6KB N5 C6 H23 109.246 1.50 -6KB O6 C6 H23 109.807 1.50 -6KB O4 C8 C9 110.766 3.00 -6KB O4 C8 C6 110.738 2.44 -6KB O4 C8 H24 110.343 1.64 -6KB C9 C8 C6 101.388 1.50 -6KB C9 C8 H24 110.255 2.04 -6KB C6 C8 H24 111.050 1.62 -6KB AP2 O4 C8 109.471 3.00 -6KB OP3 AP2 OP1 112.139 1.52 -6KB OP3 AP2 OP2 112.139 1.52 -6KB OP3 AP2 O4 106.518 3.00 -6KB OP1 AP2 OP2 112.139 1.52 -6KB OP1 AP2 O4 106.518 3.00 -6KB OP2 AP2 O4 106.518 3.00 -6KB C6 N5 C4 126.078 2.46 -6KB C6 N5 C3 125.158 1.54 -6KB C4 N5 C3 107.594 1.50 -6KB N5 C3 C2 107.666 1.69 -6KB N5 C3 N3 125.845 1.50 -6KB C2 C3 N3 126.489 1.50 -6KB C3 N3 C5 110.982 1.50 -6KB N3 C5 N2 129.332 1.50 -6KB N3 C5 H27 115.355 1.50 -6KB N2 C5 H27 115.313 1.50 -6KB C1 N2 C5 118.521 1.50 -6KB C2 C1 N1 123.792 1.50 -6KB C2 C1 N2 117.409 1.50 -6KB N1 C1 N2 118.799 1.50 -6KB C1 N1 H28 119.723 1.50 -6KB C1 N1 H29 119.723 1.50 -6KB H28 N1 H29 120.554 1.88 -6KB N4 C2 C3 110.588 1.50 -6KB N4 C2 C1 132.145 1.50 -6KB C3 C2 C1 117.267 1.50 -6KB C4 N4 C2 103.927 1.50 -6KB N5 C4 N4 112.130 1.94 -6KB N5 C4 H30 124.701 2.19 -6KB N4 C4 H30 123.170 1.50 +6KB O18 C18 C17 118.251 3.00 +6KB O18 C18 O19 123.498 1.82 +6KB C17 C18 O19 118.251 3.00 +6KB C18 C17 C16 114.708 3.00 +6KB C18 C17 H2 108.472 1.50 +6KB C18 C17 H3 108.472 1.50 +6KB C16 C17 H2 108.790 1.50 +6KB C16 C17 H3 108.790 1.50 +6KB H2 C17 H3 107.541 1.92 +6KB C15 C16 C17 111.975 3.00 +6KB C15 C16 H4 108.885 1.50 +6KB C15 C16 H5 108.885 1.50 +6KB C17 C16 H4 109.043 1.50 +6KB C17 C16 H5 109.043 1.50 +6KB H4 C16 H5 107.780 1.50 +6KB O17 C15 C16 109.664 3.00 +6KB O17 C15 H6 109.754 1.50 +6KB O17 C15 H7 109.754 1.50 +6KB C16 C15 H6 109.829 1.50 +6KB C16 C15 H7 109.829 1.50 +6KB H6 C15 H7 107.962 1.50 +6KB C14 O17 C15 114.165 3.00 +6KB C13 C14 O17 107.686 1.50 +6KB C13 C14 O14 104.883 1.50 +6KB C13 C14 H8 111.942 3.00 +6KB O17 C14 O14 111.892 1.79 +6KB O17 C14 H8 109.971 3.00 +6KB O14 C14 H8 109.660 3.00 +6KB C14 O14 C20 108.677 2.31 +6KB O16 C13 C12 113.895 2.39 +6KB O16 C13 C14 114.484 3.00 +6KB O16 C13 H9 109.207 1.50 +6KB C12 C13 C14 103.128 1.50 +6KB C12 C13 H9 108.647 2.54 +6KB C14 C13 H9 109.164 1.50 +6KB C13 O16 H10 109.787 2.24 +6KB O15 C12 C13 111.821 3.00 +6KB O15 C12 C20 110.713 3.00 +6KB O15 C12 H11 110.541 2.08 +6KB C13 C12 C20 102.821 1.50 +6KB C13 C12 H11 109.882 3.00 +6KB C20 C12 H11 110.577 3.00 +6KB C12 O15 H12 109.389 3.00 +6KB C12 C20 O14 105.900 1.50 +6KB C12 C20 C19 115.288 1.50 +6KB C12 C20 H13 109.322 2.54 +6KB O14 C20 C19 109.156 1.74 +6KB O14 C20 H13 109.143 2.48 +6KB C19 C20 H13 108.351 1.59 +6KB C20 C19 O13 109.454 1.61 +6KB C20 C19 H14 109.589 1.50 +6KB C20 C19 H15 109.589 1.50 +6KB O13 C19 H14 109.882 1.50 +6KB O13 C19 H15 109.882 1.50 +6KB H14 C19 H15 108.471 1.50 +6KB PN O13 C19 116.362 1.50 +6KB O11 PN O12 118.805 3.00 +6KB O11 PN O13 109.340 2.31 +6KB O11 PN O3 109.053 3.00 +6KB O12 PN O13 109.340 2.31 +6KB O12 PN O3 109.053 3.00 +6KB O13 PN O3 100.137 3.00 +6KB PN O3 PA 133.108 3.00 +6KB O3 PA O10 109.053 3.00 +6KB O3 PA O8 100.137 3.00 +6KB O3 PA O9 109.053 3.00 +6KB O10 PA O8 109.340 2.31 +6KB O10 PA O9 118.805 3.00 +6KB O8 PA O9 109.340 2.31 +6KB C10 O8 PA 116.362 1.50 +6KB C7 C10 O8 109.454 1.61 +6KB C7 C10 H18 109.589 1.50 +6KB C7 C10 H19 109.589 1.50 +6KB O8 C10 H18 109.882 1.50 +6KB O8 C10 H19 109.882 1.50 +6KB H18 C10 H19 108.471 1.50 +6KB C9 C7 C10 115.288 1.50 +6KB C9 C7 O6 105.318 1.50 +6KB C9 C7 H20 109.322 2.54 +6KB C10 C7 O6 109.154 1.50 +6KB C10 C7 H20 108.351 1.59 +6KB O6 C7 H20 109.120 1.50 +6KB C8 C9 O7 112.059 3.00 +6KB C8 C9 C7 102.511 1.50 +6KB C8 C9 H21 110.368 2.92 +6KB O7 C9 C7 110.713 3.00 +6KB O7 C9 H21 110.541 2.08 +6KB C7 C9 H21 110.577 3.00 +6KB C9 O7 H22 109.389 3.00 +6KB C6 O6 C7 109.502 2.85 +6KB C8 C6 N5 113.836 2.21 +6KB C8 C6 O6 106.351 1.50 +6KB C8 C6 H23 109.313 1.50 +6KB N5 C6 O6 108.577 1.50 +6KB N5 C6 H23 109.411 1.50 +6KB O6 C6 H23 109.833 2.53 +6KB O4 C8 C9 111.755 2.80 +6KB O4 C8 C6 110.752 3.00 +6KB O4 C8 H24 110.605 1.50 +6KB C9 C8 C6 101.348 1.50 +6KB C9 C8 H24 110.368 2.92 +6KB C6 C8 H24 110.856 2.21 +6KB PA2 O4 C8 121.582 3.00 +6KB OP3 PA2 OP1 112.049 3.00 +6KB OP3 PA2 OP2 112.049 3.00 +6KB OP3 PA2 O4 106.327 3.00 +6KB OP1 PA2 OP2 112.049 3.00 +6KB OP1 PA2 O4 106.327 3.00 +6KB OP2 PA2 O4 106.327 3.00 +6KB C6 N5 C4 127.072 3.00 +6KB C6 N5 C3 126.969 2.94 +6KB C4 N5 C3 105.958 1.50 +6KB N5 C3 C2 105.797 1.50 +6KB N5 C3 N3 127.848 1.50 +6KB C2 C3 N3 126.355 1.50 +6KB C3 N3 C5 111.101 1.50 +6KB N3 C5 N2 129.210 1.50 +6KB N3 C5 H27 115.427 1.50 +6KB N2 C5 H27 115.363 1.50 +6KB C1 N2 C5 118.603 1.50 +6KB C2 C1 N1 123.773 1.50 +6KB C2 C1 N2 117.375 1.50 +6KB N1 C1 N2 118.852 1.50 +6KB C1 N1 H28 119.818 3.00 +6KB C1 N1 H29 119.818 3.00 +6KB H28 N1 H29 120.363 3.00 +6KB N4 C2 C3 110.646 1.50 +6KB N4 C2 C1 131.998 1.50 +6KB C3 C2 C1 117.356 1.50 +6KB C4 N4 C2 103.906 1.50 +6KB N5 C4 N4 113.692 1.50 +6KB N5 C4 H30 122.949 1.50 +6KB N4 C4 H30 123.359 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -326,163 +404,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6KB nu0 C20 O14 C14 C13 21.703 10.0 3 -6KB nu1 O14 C14 C13 C12 -30.675 10.0 3 -6KB nu2 C14 C13 C12 C20 26.438 10.0 3 -6KB nu3 C13 C12 C20 O14 -15.251 10.0 3 -6KB nu4 C12 C20 O14 C14 -3.858 10.0 3 -6KB const_sp2_sp2_1 N4 C2 C3 N5 0.000 5.0 2 -6KB const_sp2_sp2_2 N4 C2 C3 N3 180.000 5.0 2 -6KB const_sp2_sp2_3 C1 C2 C3 N5 180.000 5.0 2 -6KB const_sp2_sp2_4 C1 C2 C3 N3 0.000 5.0 2 -6KB const_sp2_sp2_5 N2 C1 C2 C3 0.000 5.0 2 -6KB const_sp2_sp2_6 N2 C1 C2 N4 180.000 5.0 2 -6KB const_sp2_sp2_7 N1 C1 C2 C3 180.000 5.0 2 -6KB const_sp2_sp2_8 N1 C1 C2 N4 0.000 5.0 2 -6KB const_sp2_sp2_9 C2 C1 N2 C5 0.000 5.0 2 -6KB const_10 N1 C1 N2 C5 180.000 10.0 2 -6KB const_11 N3 C5 N2 C1 0.000 10.0 2 -6KB const_12 H27 C5 N2 C1 180.000 10.0 2 -6KB const_13 N2 C5 N3 C3 0.000 10.0 2 -6KB const_14 H27 C5 N3 C3 180.000 10.0 2 -6KB const_15 N4 C4 N5 C3 0.000 10.0 2 -6KB const_16 N4 C4 N5 C6 180.000 10.0 2 -6KB const_17 H30 C4 N5 C3 180.000 10.0 2 -6KB const_18 H30 C4 N5 C6 0.000 10.0 2 -6KB const_19 N5 C4 N4 C2 0.000 10.0 2 -6KB const_20 H30 C4 N4 C2 180.000 10.0 2 -6KB const_21 C3 C2 N4 C4 0.000 10.0 2 -6KB const_22 C1 C2 N4 C4 180.000 10.0 2 -6KB sp3_sp3_31 O6 C7 C9 C8 60.000 10.0 3 -6KB sp3_sp3_32 O6 C7 C9 O7 180.000 10.0 3 -6KB sp3_sp3_33 O6 C7 C9 H21 -60.000 10.0 3 -6KB sp3_sp3_34 C10 C7 C9 C8 -60.000 10.0 3 -6KB sp3_sp3_35 C10 C7 C9 O7 60.000 10.0 3 -6KB sp3_sp3_36 C10 C7 C9 H21 180.000 10.0 3 -6KB sp3_sp3_37 H20 C7 C9 C8 180.000 10.0 3 -6KB sp3_sp3_38 H20 C7 C9 O7 -60.000 10.0 3 -6KB sp3_sp3_39 H20 C7 C9 H21 60.000 10.0 3 -6KB sp3_sp3_40 C6 C8 C9 C7 -60.000 10.0 3 -6KB sp3_sp3_41 C6 C8 C9 O7 60.000 10.0 3 -6KB sp3_sp3_42 C6 C8 C9 H21 180.000 10.0 3 -6KB sp3_sp3_43 O4 C8 C9 C7 180.000 10.0 3 -6KB sp3_sp3_44 O4 C8 C9 O7 -60.000 10.0 3 -6KB sp3_sp3_45 O4 C8 C9 H21 60.000 10.0 3 -6KB sp3_sp3_46 H24 C8 C9 C7 60.000 10.0 3 -6KB sp3_sp3_47 H24 C8 C9 O7 180.000 10.0 3 -6KB sp3_sp3_48 H24 C8 C9 H21 -60.000 10.0 3 -6KB sp3_sp3_49 O6 C6 C8 C9 60.000 10.0 3 -6KB sp3_sp3_50 O6 C6 C8 O4 180.000 10.0 3 -6KB sp3_sp3_51 O6 C6 C8 H24 -60.000 10.0 3 -6KB sp3_sp3_52 N5 C6 C8 C9 -60.000 10.0 3 -6KB sp3_sp3_53 N5 C6 C8 O4 60.000 10.0 3 -6KB sp3_sp3_54 N5 C6 C8 H24 180.000 10.0 3 -6KB sp3_sp3_55 H23 C6 C8 C9 180.000 10.0 3 -6KB sp3_sp3_56 H23 C6 C8 O4 -60.000 10.0 3 -6KB sp3_sp3_57 H23 C6 C8 H24 60.000 10.0 3 -6KB sp3_sp3_58 C8 C6 O6 C7 -60.000 10.0 3 -6KB sp3_sp3_59 N5 C6 O6 C7 180.000 10.0 3 -6KB sp3_sp3_60 H23 C6 O6 C7 60.000 10.0 3 -6KB sp3_sp3_61 OP2 AP2 O4 C8 180.000 10.0 3 -6KB sp3_sp3_62 OP1 AP2 O4 C8 60.000 10.0 3 -6KB sp3_sp3_63 OP3 AP2 O4 C8 -60.000 10.0 3 -6KB sp3_sp3_64 C9 C8 O4 AP2 180.000 10.0 3 -6KB sp3_sp3_65 C6 C8 O4 AP2 60.000 10.0 3 -6KB sp3_sp3_66 H24 C8 O4 AP2 -60.000 10.0 3 -6KB sp3_sp3_67 C13 C12 O15 H12 180.000 10.0 3 -6KB sp3_sp3_68 C20 C12 O15 H12 60.000 10.0 3 -6KB sp3_sp3_69 H11 C12 O15 H12 -60.000 10.0 3 -6KB sp3_sp3_70 C12 C13 O16 H10 180.000 10.0 3 -6KB sp3_sp3_71 C14 C13 O16 H10 60.000 10.0 3 -6KB sp3_sp3_72 H9 C13 O16 H10 -60.000 10.0 3 -6KB sp3_sp3_73 C8 C9 O7 H22 180.000 10.0 3 -6KB sp3_sp3_74 C7 C9 O7 H22 60.000 10.0 3 -6KB sp3_sp3_75 H21 C9 O7 H22 -60.000 10.0 3 -6KB sp2_sp3_1 C4 N5 C6 C8 150.000 10.0 6 -6KB sp2_sp3_2 C4 N5 C6 O6 -90.000 10.0 6 -6KB sp2_sp3_3 C4 N5 C6 H23 30.000 10.0 6 -6KB sp2_sp3_4 C3 N5 C6 C8 -30.000 10.0 6 -6KB sp2_sp3_5 C3 N5 C6 O6 90.000 10.0 6 -6KB sp2_sp3_6 C3 N5 C6 H23 -150.000 10.0 6 -6KB sp3_sp3_76 C13 C14 O17 C15 180.000 10.0 3 -6KB sp3_sp3_77 O14 C14 O17 C15 60.000 10.0 3 -6KB sp3_sp3_78 H8 C14 O17 C15 -60.000 10.0 3 -6KB const_23 C2 C3 N5 C4 0.000 10.0 2 -6KB const_24 C2 C3 N5 C6 180.000 10.0 2 -6KB const_25 N3 C3 N5 C4 180.000 10.0 2 -6KB const_26 N3 C3 N5 C6 0.000 10.0 2 -6KB sp3_sp3_82 O13 C19 C20 C12 180.000 10.0 3 -6KB sp3_sp3_83 O13 C19 C20 O14 -60.000 10.0 3 -6KB sp3_sp3_84 O13 C19 C20 H13 60.000 10.0 3 -6KB sp3_sp3_85 H14 C19 C20 C12 60.000 10.0 3 -6KB sp3_sp3_86 H14 C19 C20 O14 180.000 10.0 3 -6KB sp3_sp3_87 H14 C19 C20 H13 -60.000 10.0 3 -6KB sp3_sp3_88 H15 C19 C20 C12 -60.000 10.0 3 -6KB sp3_sp3_89 H15 C19 C20 O14 60.000 10.0 3 -6KB sp3_sp3_90 H15 C19 C20 H13 180.000 10.0 3 -6KB sp3_sp3_91 O8 C10 C7 C9 180.000 10.0 3 -6KB sp3_sp3_92 O8 C10 C7 O6 -60.000 10.0 3 -6KB sp3_sp3_93 O8 C10 C7 H20 60.000 10.0 3 -6KB sp3_sp3_94 H18 C10 C7 C9 60.000 10.0 3 -6KB sp3_sp3_95 H18 C10 C7 O6 180.000 10.0 3 -6KB sp3_sp3_96 H18 C10 C7 H20 -60.000 10.0 3 -6KB sp3_sp3_97 H19 C10 C7 C9 -60.000 10.0 3 -6KB sp3_sp3_98 H19 C10 C7 O6 60.000 10.0 3 -6KB sp3_sp3_99 H19 C10 C7 H20 180.000 10.0 3 -6KB sp3_sp3_100 C9 C7 O6 C6 180.000 10.0 3 -6KB sp3_sp3_101 C10 C7 O6 C6 60.000 10.0 3 -6KB sp3_sp3_102 H20 C7 O6 C6 -60.000 10.0 3 -6KB sp3_sp3_103 C7 C10 O8 AP 180.000 10.0 3 -6KB sp3_sp3_104 H18 C10 O8 AP 60.000 10.0 3 -6KB sp3_sp3_105 H19 C10 O8 AP -60.000 10.0 3 -6KB sp3_sp3_106 C16 C15 O17 C14 180.000 10.0 3 -6KB sp3_sp3_107 H6 C15 O17 C14 60.000 10.0 3 -6KB sp3_sp3_108 H7 C15 O17 C14 -60.000 10.0 3 -6KB sp3_sp3_109 O3 NP O13 C19 180.000 10.0 3 -6KB sp3_sp3_110 O12 NP O13 C19 60.000 10.0 3 -6KB sp3_sp3_111 O11 NP O13 C19 -60.000 10.0 3 -6KB sp3_sp3_112 O12 NP O3 AP 180.000 10.0 3 -6KB sp3_sp3_113 O13 NP O3 AP 60.000 10.0 3 -6KB sp3_sp3_114 O11 NP O3 AP -60.000 10.0 3 -6KB const_27 C2 C3 N3 C5 0.000 10.0 2 -6KB const_28 N5 C3 N3 C5 180.000 10.0 2 -6KB sp3_sp3_115 C20 C19 O13 NP 180.000 10.0 3 -6KB sp3_sp3_116 H14 C19 O13 NP 60.000 10.0 3 -6KB sp3_sp3_117 H15 C19 O13 NP -60.000 10.0 3 -6KB sp2_sp3_7 O18 C18 C17 H2 0.000 10.0 6 -6KB sp2_sp3_8 O18 C18 C17 C16 120.000 10.0 6 -6KB sp2_sp3_9 O18 C18 C17 H3 -120.000 10.0 6 -6KB sp2_sp3_10 O19 C18 C17 H2 180.000 10.0 6 -6KB sp2_sp3_11 O19 C18 C17 C16 -60.000 10.0 6 -6KB sp2_sp3_12 O19 C18 C17 H3 60.000 10.0 6 -6KB sp3_sp3_118 O17 C15 C16 C17 180.000 10.0 3 -6KB sp3_sp3_119 O17 C15 C16 H4 -60.000 10.0 3 -6KB sp3_sp3_120 O17 C15 C16 H5 60.000 10.0 3 -6KB sp3_sp3_121 H6 C15 C16 C17 60.000 10.0 3 -6KB sp3_sp3_122 H6 C15 C16 H4 180.000 10.0 3 -6KB sp3_sp3_123 H6 C15 C16 H5 -60.000 10.0 3 -6KB sp3_sp3_124 H7 C15 C16 C17 -60.000 10.0 3 -6KB sp3_sp3_125 H7 C15 C16 H4 60.000 10.0 3 -6KB sp3_sp3_126 H7 C15 C16 H5 180.000 10.0 3 -6KB sp3_sp3_127 C15 C16 C17 C18 180.000 10.0 3 -6KB sp3_sp3_128 C15 C16 C17 H2 -60.000 10.0 3 -6KB sp3_sp3_129 C15 C16 C17 H3 60.000 10.0 3 -6KB sp3_sp3_130 H4 C16 C17 C18 60.000 10.0 3 -6KB sp3_sp3_131 H4 C16 C17 H2 180.000 10.0 3 -6KB sp3_sp3_132 H4 C16 C17 H3 -60.000 10.0 3 -6KB sp3_sp3_133 H5 C16 C17 C18 -60.000 10.0 3 -6KB sp3_sp3_134 H5 C16 C17 H2 60.000 10.0 3 -6KB sp3_sp3_135 H5 C16 C17 H3 180.000 10.0 3 -6KB sp3_sp3_136 O9 AP O3 NP 180.000 10.0 3 -6KB sp3_sp3_137 O8 AP O3 NP 60.000 10.0 3 -6KB sp3_sp3_138 O10 AP O3 NP -60.000 10.0 3 -6KB sp3_sp3_139 O3 AP O8 C10 180.000 10.0 3 -6KB sp3_sp3_140 O9 AP O8 C10 60.000 10.0 3 -6KB sp3_sp3_141 O10 AP O8 C10 -60.000 10.0 3 -6KB sp2_sp2_1 C2 C1 N1 H28 180.000 5.0 2 -6KB sp2_sp2_2 C2 C1 N1 H29 0.000 5.0 2 -6KB sp2_sp2_3 N2 C1 N1 H28 0.000 5.0 2 -6KB sp2_sp2_4 N2 C1 N1 H29 180.000 5.0 2 +6KB nu0 C20 O14 C14 C13 2.416 10.0 3 +6KB nu1 O14 C14 C13 C12 -19.620 10.0 3 +6KB nu2 C14 C13 C12 C20 27.359 10.0 3 +6KB nu3 C13 C12 C20 O14 -27.854 10.0 3 +6KB nu4 C12 C20 O14 C14 16.101 10.0 3 +6KB const_0 N4 C2 C3 N5 0.000 0.0 1 +6KB const_1 N4 C2 C3 N3 180.000 0.0 1 +6KB const_2 C1 C2 C3 N5 180.000 0.0 1 +6KB const_3 C1 C2 C3 N3 0.000 0.0 1 +6KB const_4 N2 C1 C2 C3 0.000 0.0 1 +6KB const_5 N2 C1 C2 N4 180.000 0.0 1 +6KB const_6 N1 C1 C2 C3 180.000 0.0 1 +6KB const_7 N1 C1 C2 N4 0.000 0.0 1 +6KB const_8 C2 C1 N2 C5 0.000 0.0 1 +6KB const_9 N1 C1 N2 C5 180.000 0.0 1 +6KB const_10 N3 C5 N2 C1 0.000 0.0 1 +6KB const_11 H27 C5 N2 C1 180.000 0.0 1 +6KB const_12 N2 C5 N3 C3 0.000 0.0 1 +6KB const_13 H27 C5 N3 C3 180.000 0.0 1 +6KB const_14 N4 C4 N5 C3 0.000 0.0 1 +6KB const_15 N4 C4 N5 C6 180.000 0.0 1 +6KB const_16 H30 C4 N5 C3 180.000 0.0 1 +6KB const_17 H30 C4 N5 C6 0.000 0.0 1 +6KB const_18 N5 C4 N4 C2 0.000 0.0 1 +6KB const_19 H30 C4 N4 C2 180.000 0.0 1 +6KB const_20 C3 C2 N4 C4 0.000 0.0 1 +6KB const_21 C1 C2 N4 C4 180.000 0.0 1 +6KB sp3_sp3_1 O6 C7 C9 C8 60.000 10.0 3 +6KB sp3_sp3_2 O6 C7 C9 O7 180.000 10.0 3 +6KB sp3_sp3_3 O6 C7 C9 H21 -60.000 10.0 3 +6KB sp3_sp3_4 C10 C7 C9 C8 -60.000 10.0 3 +6KB sp3_sp3_5 C10 C7 C9 O7 60.000 10.0 3 +6KB sp3_sp3_6 C10 C7 C9 H21 180.000 10.0 3 +6KB sp3_sp3_7 H20 C7 C9 C8 180.000 10.0 3 +6KB sp3_sp3_8 H20 C7 C9 O7 -60.000 10.0 3 +6KB sp3_sp3_9 H20 C7 C9 H21 60.000 10.0 3 +6KB sp3_sp3_10 C6 C8 C9 C7 -60.000 10.0 3 +6KB sp3_sp3_11 C6 C8 C9 O7 60.000 10.0 3 +6KB sp3_sp3_12 C6 C8 C9 H21 180.000 10.0 3 +6KB sp3_sp3_13 O4 C8 C9 C7 180.000 10.0 3 +6KB sp3_sp3_14 O4 C8 C9 O7 -60.000 10.0 3 +6KB sp3_sp3_15 O4 C8 C9 H21 60.000 10.0 3 +6KB sp3_sp3_16 H24 C8 C9 C7 60.000 10.0 3 +6KB sp3_sp3_17 H24 C8 C9 O7 180.000 10.0 3 +6KB sp3_sp3_18 H24 C8 C9 H21 -60.000 10.0 3 +6KB sp3_sp3_19 O6 C6 C8 C9 60.000 10.0 3 +6KB sp3_sp3_20 O6 C6 C8 O4 180.000 10.0 3 +6KB sp3_sp3_21 O6 C6 C8 H24 -60.000 10.0 3 +6KB sp3_sp3_22 N5 C6 C8 C9 -60.000 10.0 3 +6KB sp3_sp3_23 N5 C6 C8 O4 60.000 10.0 3 +6KB sp3_sp3_24 N5 C6 C8 H24 180.000 10.0 3 +6KB sp3_sp3_25 H23 C6 C8 C9 180.000 10.0 3 +6KB sp3_sp3_26 H23 C6 C8 O4 -60.000 10.0 3 +6KB sp3_sp3_27 H23 C6 C8 H24 60.000 10.0 3 +6KB sp3_sp3_28 C8 C6 O6 C7 -60.000 10.0 3 +6KB sp3_sp3_29 N5 C6 O6 C7 180.000 10.0 3 +6KB sp3_sp3_30 H23 C6 O6 C7 60.000 10.0 3 +6KB sp3_sp3_31 C8 O4 PA2 OP2 180.000 10.0 3 +6KB sp3_sp3_32 C8 O4 PA2 OP1 -60.000 10.0 3 +6KB sp3_sp3_33 C8 O4 PA2 OP3 60.000 10.0 3 +6KB sp3_sp3_34 C9 C8 O4 PA2 180.000 10.0 3 +6KB sp3_sp3_35 C6 C8 O4 PA2 60.000 10.0 3 +6KB sp3_sp3_36 H24 C8 O4 PA2 -60.000 10.0 3 +6KB sp3_sp3_37 C13 C12 O15 H12 180.000 10.0 3 +6KB sp3_sp3_38 C20 C12 O15 H12 60.000 10.0 3 +6KB sp3_sp3_39 H11 C12 O15 H12 -60.000 10.0 3 +6KB sp3_sp3_40 C12 C13 O16 H10 180.000 10.0 3 +6KB sp3_sp3_41 C14 C13 O16 H10 60.000 10.0 3 +6KB sp3_sp3_42 H9 C13 O16 H10 -60.000 10.0 3 +6KB sp3_sp3_43 C8 C9 O7 H22 180.000 10.0 3 +6KB sp3_sp3_44 C7 C9 O7 H22 60.000 10.0 3 +6KB sp3_sp3_45 H21 C9 O7 H22 -60.000 10.0 3 +6KB sp2_sp3_1 C4 N5 C6 C8 150.000 20.0 6 +6KB sp2_sp3_2 C4 N5 C6 O6 -90.000 20.0 6 +6KB sp2_sp3_3 C4 N5 C6 H23 30.000 20.0 6 +6KB sp2_sp3_4 C3 N5 C6 C8 -30.000 20.0 6 +6KB sp2_sp3_5 C3 N5 C6 O6 90.000 20.0 6 +6KB sp2_sp3_6 C3 N5 C6 H23 -150.000 20.0 6 +6KB sp3_sp3_46 C13 C14 O17 C15 180.000 10.0 3 +6KB sp3_sp3_47 O14 C14 O17 C15 60.000 10.0 3 +6KB sp3_sp3_48 H8 C14 O17 C15 -60.000 10.0 3 +6KB const_22 C2 C3 N5 C4 0.000 0.0 1 +6KB const_23 C2 C3 N5 C6 180.000 0.0 1 +6KB const_24 N3 C3 N5 C4 180.000 0.0 1 +6KB const_25 N3 C3 N5 C6 0.000 0.0 1 +6KB sp3_sp3_49 O13 C19 C20 C12 180.000 10.0 3 +6KB sp3_sp3_50 O13 C19 C20 O14 -60.000 10.0 3 +6KB sp3_sp3_51 O13 C19 C20 H13 60.000 10.0 3 +6KB sp3_sp3_52 H14 C19 C20 C12 60.000 10.0 3 +6KB sp3_sp3_53 H14 C19 C20 O14 180.000 10.0 3 +6KB sp3_sp3_54 H14 C19 C20 H13 -60.000 10.0 3 +6KB sp3_sp3_55 H15 C19 C20 C12 -60.000 10.0 3 +6KB sp3_sp3_56 H15 C19 C20 O14 60.000 10.0 3 +6KB sp3_sp3_57 H15 C19 C20 H13 180.000 10.0 3 +6KB sp3_sp3_58 O8 C10 C7 C9 180.000 10.0 3 +6KB sp3_sp3_59 O8 C10 C7 O6 -60.000 10.0 3 +6KB sp3_sp3_60 O8 C10 C7 H20 60.000 10.0 3 +6KB sp3_sp3_61 H18 C10 C7 C9 60.000 10.0 3 +6KB sp3_sp3_62 H18 C10 C7 O6 180.000 10.0 3 +6KB sp3_sp3_63 H18 C10 C7 H20 -60.000 10.0 3 +6KB sp3_sp3_64 H19 C10 C7 C9 -60.000 10.0 3 +6KB sp3_sp3_65 H19 C10 C7 O6 60.000 10.0 3 +6KB sp3_sp3_66 H19 C10 C7 H20 180.000 10.0 3 +6KB sp3_sp3_67 C9 C7 O6 C6 180.000 10.0 3 +6KB sp3_sp3_68 C10 C7 O6 C6 60.000 10.0 3 +6KB sp3_sp3_69 H20 C7 O6 C6 -60.000 10.0 3 +6KB sp3_sp3_70 C7 C10 O8 PA 180.000 10.0 3 +6KB sp3_sp3_71 H18 C10 O8 PA 60.000 10.0 3 +6KB sp3_sp3_72 H19 C10 O8 PA -60.000 10.0 3 +6KB sp3_sp3_73 C16 C15 O17 C14 180.000 10.0 3 +6KB sp3_sp3_74 H6 C15 O17 C14 60.000 10.0 3 +6KB sp3_sp3_75 H7 C15 O17 C14 -60.000 10.0 3 +6KB sp3_sp3_76 C19 O13 PN O3 180.000 10.0 3 +6KB sp3_sp3_77 C19 O13 PN O12 -60.000 10.0 3 +6KB sp3_sp3_78 C19 O13 PN O11 60.000 10.0 3 +6KB sp3_sp3_79 PA O3 PN O12 180.000 10.0 3 +6KB sp3_sp3_80 PA O3 PN O13 -60.000 10.0 3 +6KB sp3_sp3_81 PA O3 PN O11 60.000 10.0 3 +6KB const_26 C2 C3 N3 C5 0.000 0.0 1 +6KB const_27 N5 C3 N3 C5 180.000 0.0 1 +6KB sp3_sp3_82 C20 C19 O13 PN 180.000 10.0 3 +6KB sp3_sp3_83 H14 C19 O13 PN 60.000 10.0 3 +6KB sp3_sp3_84 H15 C19 O13 PN -60.000 10.0 3 +6KB sp2_sp3_7 O18 C18 C17 H2 0.000 20.0 6 +6KB sp2_sp3_8 O18 C18 C17 C16 120.000 20.0 6 +6KB sp2_sp3_9 O18 C18 C17 H3 -120.000 20.0 6 +6KB sp2_sp3_10 O19 C18 C17 H2 180.000 20.0 6 +6KB sp2_sp3_11 O19 C18 C17 C16 -60.000 20.0 6 +6KB sp2_sp3_12 O19 C18 C17 H3 60.000 20.0 6 +6KB sp3_sp3_85 O17 C15 C16 C17 180.000 10.0 3 +6KB sp3_sp3_86 O17 C15 C16 H4 -60.000 10.0 3 +6KB sp3_sp3_87 O17 C15 C16 H5 60.000 10.0 3 +6KB sp3_sp3_88 H6 C15 C16 C17 60.000 10.0 3 +6KB sp3_sp3_89 H6 C15 C16 H4 180.000 10.0 3 +6KB sp3_sp3_90 H6 C15 C16 H5 -60.000 10.0 3 +6KB sp3_sp3_91 H7 C15 C16 C17 -60.000 10.0 3 +6KB sp3_sp3_92 H7 C15 C16 H4 60.000 10.0 3 +6KB sp3_sp3_93 H7 C15 C16 H5 180.000 10.0 3 +6KB sp3_sp3_94 C15 C16 C17 C18 180.000 10.0 3 +6KB sp3_sp3_95 C15 C16 C17 H2 -60.000 10.0 3 +6KB sp3_sp3_96 C15 C16 C17 H3 60.000 10.0 3 +6KB sp3_sp3_97 H4 C16 C17 C18 60.000 10.0 3 +6KB sp3_sp3_98 H4 C16 C17 H2 180.000 10.0 3 +6KB sp3_sp3_99 H4 C16 C17 H3 -60.000 10.0 3 +6KB sp3_sp3_100 H5 C16 C17 C18 -60.000 10.0 3 +6KB sp3_sp3_101 H5 C16 C17 H2 60.000 10.0 3 +6KB sp3_sp3_102 H5 C16 C17 H3 180.000 10.0 3 +6KB sp3_sp3_103 PN O3 PA O9 180.000 10.0 3 +6KB sp3_sp3_104 PN O3 PA O8 -60.000 10.0 3 +6KB sp3_sp3_105 PN O3 PA O10 60.000 10.0 3 +6KB sp3_sp3_106 C10 O8 PA O3 180.000 10.0 3 +6KB sp3_sp3_107 C10 O8 PA O9 -60.000 10.0 3 +6KB sp3_sp3_108 C10 O8 PA O10 60.000 10.0 3 +6KB sp2_sp2_1 C2 C1 N1 H28 180.000 5.0 2 +6KB sp2_sp2_2 C2 C1 N1 H29 0.000 5.0 2 +6KB sp2_sp2_3 N2 C1 N1 H28 0.000 5.0 2 +6KB sp2_sp2_4 N2 C1 N1 H29 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -491,62 +570,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6KB chir_1 C14 O14 O17 C13 negative -6KB chir_2 C13 O16 C14 C12 negative -6KB chir_3 C12 O15 C20 C13 positive -6KB chir_4 C20 O14 C12 C19 negative -6KB chir_5 NP O3 O13 O12 both -6KB chir_6 AP O3 O8 O9 both -6KB chir_7 C7 O6 C9 C10 negative -6KB chir_8 C9 O7 C8 C7 negative -6KB chir_9 C6 O6 N5 C8 negative -6KB chir_10 C8 O4 C6 C9 negative -6KB chir_11 AP2 O4 OP1 OP2 both +6KB chir_1 C14 O14 O17 C13 negative +6KB chir_2 C13 O16 C14 C12 negative +6KB chir_3 C12 O15 C20 C13 positive +6KB chir_4 C20 O14 C12 C19 negative +6KB chir_5 PN O3 O13 O12 both +6KB chir_6 PA O3 O8 O9 both +6KB chir_7 C7 O6 C9 C10 negative +6KB chir_8 C9 O7 C8 C7 negative +6KB chir_9 C6 O6 N5 C8 negative +6KB chir_10 C8 O4 C6 C9 negative +6KB chir_11 PA2 O4 OP1 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 -6KB plan-1 C1 0.020 -6KB plan-1 C2 0.020 -6KB plan-1 C3 0.020 -6KB plan-1 C4 0.020 -6KB plan-1 C5 0.020 -6KB plan-1 C6 0.020 -6KB plan-1 H27 0.020 -6KB plan-1 H30 0.020 -6KB plan-1 N1 0.020 -6KB plan-1 N2 0.020 -6KB plan-1 N3 0.020 -6KB plan-1 N4 0.020 -6KB plan-1 N5 0.020 -6KB plan-2 C17 0.020 -6KB plan-2 C18 0.020 -6KB plan-2 O18 0.020 -6KB plan-2 O19 0.020 -6KB plan-3 C1 0.020 -6KB plan-3 H28 0.020 -6KB plan-3 H29 0.020 -6KB plan-3 N1 0.020 +6KB plan-1 C1 0.020 +6KB plan-1 C2 0.020 +6KB plan-1 C3 0.020 +6KB plan-1 C4 0.020 +6KB plan-1 C6 0.020 +6KB plan-1 H30 0.020 +6KB plan-1 N3 0.020 +6KB plan-1 N4 0.020 +6KB plan-1 N5 0.020 +6KB plan-2 C1 0.020 +6KB plan-2 C2 0.020 +6KB plan-2 C3 0.020 +6KB plan-2 C5 0.020 +6KB plan-2 H27 0.020 +6KB plan-2 N1 0.020 +6KB plan-2 N2 0.020 +6KB plan-2 N3 0.020 +6KB plan-2 N4 0.020 +6KB plan-2 N5 0.020 +6KB plan-3 C17 0.020 +6KB plan-3 C18 0.020 +6KB plan-3 O18 0.020 +6KB plan-3 O19 0.020 +6KB plan-4 C1 0.020 +6KB plan-4 H28 0.020 +6KB plan-4 H29 0.020 +6KB 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 +6KB ring-1 C14 NO +6KB ring-1 O14 NO +6KB ring-1 C13 NO +6KB ring-1 C12 NO +6KB ring-1 C20 NO +6KB ring-2 C7 NO +6KB ring-2 C9 NO +6KB ring-2 O6 NO +6KB ring-2 C6 NO +6KB ring-2 C8 NO +6KB ring-3 N5 YES +6KB ring-3 C3 YES +6KB ring-3 C2 YES +6KB ring-3 N4 YES +6KB ring-3 C4 YES +6KB ring-4 C3 YES +6KB ring-4 N3 YES +6KB ring-4 C5 YES +6KB ring-4 N2 YES +6KB ring-4 C1 YES +6KB 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 -6KB SMILES ACDLabs 12.01 O=C(CCCOC1OC(C(C1O)O)COP(O)(OP(O)(=O)OCC4OC(n3c2c(c(ncn2)N)nc3)C(C4O)OP(O)(=O)O)=O)O -6KB InChI InChI 1.03 InChI=1S/C19H30N5O19P3/c20-16-11-17(22-6-21-16)24(7-23-11)18-15(42-44(30,31)32)13(28)9(40-18)5-39-46(35,36)43-45(33,34)38-4-8-12(27)14(29)19(41-8)37-3-1-2-10(25)26/h6-9,12-15,18-19,27-29H,1-5H2,(H,25,26)(H,33,34)(H,35,36)(H2,20,21,22)(H2,30,31,32)/t8-,9-,12-,13-,14-,15-,18-,19-/m1/s1 -6KB InChIKey InChI 1.03 NTVANGFJFQEJLS-LKAJGUBRSA-N -6KB SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](OCCCC(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O -6KB SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](OCCCC(O)=O)[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O -6KB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)OCCCC(=O)O)O)O)O)OP(=O)(O)O)N -6KB SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OCCCC(=O)O)O)O)O)OP(=O)(O)O)N +6KB SMILES ACDLabs 12.01 "O=C(CCCOC1OC(C(C1O)O)COP(O)(OP(O)(=O)OCC4OC(n3c2c(c(ncn2)N)nc3)C(C4O)OP(O)(=O)O)=O)O" +6KB InChI InChI 1.03 "InChI=1S/C19H30N5O19P3/c20-16-11-17(22-6-21-16)24(7-23-11)18-15(42-44(30,31)32)13(28)9(40-18)5-39-46(35,36)43-45(33,34)38-4-8-12(27)14(29)19(41-8)37-3-1-2-10(25)26/h6-9,12-15,18-19,27-29H,1-5H2,(H,25,26)(H,33,34)(H,35,36)(H2,20,21,22)(H2,30,31,32)/t8-,9-,12-,13-,14-,15-,18-,19-/m1/s1" +6KB InChIKey InChI 1.03 NTVANGFJFQEJLS-LKAJGUBRSA-N +6KB SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](OCCCC(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O" +6KB SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](OCCCC(O)=O)[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O" +6KB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)OCCCC(=O)O)O)O)O)OP(=O)(O)O)N" +6KB SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OCCCC(=O)O)O)O)O)OP(=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 -6KB acedrg 243 "dictionary generator" -6KB acedrg_database 11 "data source" -6KB rdkit 2017.03.2 "Chemoinformatics tool" -6KB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6KB acedrg 314 "dictionary generator" +6KB acedrg_database 12 "data source" +6KB rdkit 2023.03.3 "Chemoinformatics tool" +6KB servalcat 0.4.102 'optimization tool' diff --git a/7/7YO.cif b/7/7YO.cif index 644e14d5f7..7e8d034065 100644 --- a/7/7YO.cif +++ b/7/7YO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,59 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7YO 7YO "(2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid" NON-POLYMER 15 9 . -# +7YO 7YO "(2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid" NON-POLYMER 16 9 . + data_comp_7YO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7YO C5 C C 0 4.551 -31.808 -26.657 -7YO O2 O O 0 3.713 -32.645 -26.370 -7YO C4 C CH1 0 5.083 -31.817 -28.093 -7YO N1 N NR5 0 4.006 -31.736 -29.060 -7YO C3 C CH2 0 5.798 -33.142 -28.433 -7YO C2 C CH2 0 4.955 -33.785 -29.529 -7YO C1 C CR5 0 3.888 -32.781 -29.875 -7YO O1 O O 0 3.037 -32.896 -30.763 -7YO OXT O OC -1 5.004 -30.963 -25.906 -7YO H23 H H 0 5.710 -31.057 -28.230 -7YO H24 H H 0 3.477 -31.048 -29.098 -7YO H25 H H 0 5.848 -33.730 -27.647 -7YO H26 H H 0 6.709 -32.971 -28.755 -7YO H27 H H 0 4.547 -34.616 -29.214 -7YO H28 H H 0 5.500 -33.983 -30.317 +7YO C C15 C C 0 2.058 -0.160 -0.650 +7YO O O5 O O 0 1.924 0.088 -1.871 +7YO CA C16 C CH1 0 0.790 -0.285 0.200 +7YO N N8 N NT2 1 -0.252 -1.115 -0.508 +7YO CB C17 C CH2 0 0.133 1.082 0.497 +7YO CG C18 C CH2 0 -1.369 0.818 0.565 +7YO CD C19 C CR5 0 -1.537 -0.510 -0.122 +7YO O1 O6 O O 0 -2.597 -1.044 -0.347 +7YO OXT OXT O OC -1 3.147 -0.317 -0.051 +7YO HA HA H H 0 1.015 -0.725 1.055 +7YO H H H H 0 -0.185 -1.076 -1.416 +7YO H2 H2 H H 0 -0.246 -1.981 -0.223 +7YO HB2 HB2 H H 0 0.458 1.443 1.345 +7YO HB3 HB3 H H 0 0.337 1.726 -0.208 +7YO HG2 HG2 H H 0 -1.679 0.769 1.488 +7YO HG3 HG3 H H 0 -1.872 1.511 0.099 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7YO C C(C[5]C[5]N[5]H)(O)2 +7YO O O(CC[5]O) +7YO CA C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|O<1>,2|H<1>} +7YO N N[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{4|H<1>} +7YO CB C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|O<1>,2|H<1>} +7YO CG C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,3|H<1>} +7YO CD C[5](C[5]C[5]HH)(N[5]C[5]HH)(O){1|C<3>,3|H<1>} +7YO O1 O(C[5]C[5]N[5]) +7YO OXT O(CC[5]O) +7YO HA H(C[5]C[5]N[5]C) +7YO H H(N[5]C[5]2H) +7YO H2 H(N[5]C[5]2H) +7YO HB2 H(C[5]C[5]2H) +7YO HB3 H(C[5]C[5]2H) +7YO HG2 H(C[5]C[5]2H) +7YO HG3 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 -7YO C1 O1 DOUBLE n 1.236 0.0100 1.236 0.0100 -7YO C2 C1 SINGLE n 1.505 0.0100 1.505 0.0100 -7YO N1 C1 SINGLE n 1.332 0.0100 1.332 0.0100 -7YO C3 C2 SINGLE n 1.520 0.0160 1.520 0.0160 -7YO C4 N1 SINGLE n 1.450 0.0100 1.450 0.0100 -7YO C4 C3 SINGLE n 1.541 0.0100 1.541 0.0100 -7YO C5 C4 SINGLE n 1.527 0.0175 1.527 0.0175 -7YO C5 O2 DOUBLE n 1.218 0.0200 1.218 0.0200 -7YO C5 OXT SINGLE n 1.218 0.0200 1.218 0.0200 -7YO C4 H23 SINGLE n 1.089 0.0100 0.995 0.0100 -7YO N1 H24 SINGLE n 1.016 0.0100 0.869 0.0200 -7YO C3 H25 SINGLE n 1.089 0.0100 0.982 0.0200 -7YO C3 H26 SINGLE n 1.089 0.0100 0.982 0.0200 -7YO C2 H27 SINGLE n 1.089 0.0100 0.978 0.0150 -7YO C2 H28 SINGLE n 1.089 0.0100 0.978 0.0150 +7YO CD O1 DOUBLE n 1.208 0.0100 1.208 0.0100 +7YO CG CD SINGLE n 1.510 0.0122 1.510 0.0122 +7YO N CD SINGLE n 1.482 0.0200 1.482 0.0200 +7YO CB CG SINGLE n 1.526 0.0100 1.526 0.0100 +7YO CA N SINGLE n 1.501 0.0155 1.501 0.0155 +7YO CA CB SINGLE n 1.541 0.0100 1.541 0.0100 +7YO C CA SINGLE n 1.527 0.0122 1.527 0.0122 +7YO C O DOUBLE n 1.252 0.0117 1.252 0.0117 +7YO C OXT SINGLE n 1.252 0.0117 1.252 0.0117 +7YO CA HA SINGLE n 1.092 0.0100 0.987 0.0188 +7YO N H SINGLE n 1.018 0.0520 0.911 0.0200 +7YO N H2 SINGLE n 1.018 0.0520 0.911 0.0200 +7YO CB HB2 SINGLE n 1.092 0.0100 0.976 0.0200 +7YO CB HB3 SINGLE n 1.092 0.0100 0.976 0.0200 +7YO CG HG2 SINGLE n 1.092 0.0100 0.975 0.0176 +7YO CG HG3 SINGLE n 1.092 0.0100 0.975 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -68,33 +92,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7YO C4 C5 O2 117.013 1.95 -7YO C4 C5 OXT 117.013 1.95 -7YO O2 C5 OXT 125.975 1.50 -7YO N1 C4 C3 103.011 1.50 -7YO N1 C4 C5 111.417 2.02 -7YO N1 C4 H23 109.408 1.50 -7YO C3 C4 C5 110.031 2.42 -7YO C3 C4 H23 109.388 1.50 -7YO C5 C4 H23 110.011 1.50 -7YO C1 N1 C4 115.181 1.50 -7YO C1 N1 H24 122.904 1.93 -7YO C4 N1 H24 121.915 2.02 -7YO C2 C3 C4 103.619 1.50 -7YO C2 C3 H25 110.929 1.50 -7YO C2 C3 H26 110.929 1.50 -7YO C4 C3 H25 111.018 1.50 -7YO C4 C3 H26 111.018 1.50 -7YO H25 C3 H26 108.922 1.50 -7YO C1 C2 C3 104.467 1.50 -7YO C1 C2 H27 110.409 1.50 -7YO C1 C2 H28 110.409 1.50 -7YO C3 C2 H27 111.113 1.50 -7YO C3 C2 H28 111.113 1.50 -7YO H27 C2 H28 108.838 1.50 -7YO O1 C1 C2 126.495 1.50 -7YO O1 C1 N1 125.266 1.50 -7YO C2 C1 N1 108.239 1.50 +7YO CA C O 116.979 3.00 +7YO CA C OXT 116.979 3.00 +7YO O C OXT 126.043 1.52 +7YO N CA CB 104.439 3.00 +7YO N CA C 109.841 3.00 +7YO N CA HA 110.138 2.46 +7YO CB CA C 113.159 3.00 +7YO CB CA HA 109.910 1.89 +7YO C CA HA 109.687 1.50 +7YO CD N CA 106.796 3.00 +7YO CD N H 106.265 3.00 +7YO CD N H2 106.265 3.00 +7YO CA N H 109.495 3.00 +7YO CA N H2 109.495 3.00 +7YO H N H2 108.282 3.00 +7YO CG CB CA 104.732 2.46 +7YO CG CB HB2 110.899 1.50 +7YO CG CB HB3 110.899 1.50 +7YO CA CB HB2 110.865 1.50 +7YO CA CB HB3 110.865 1.50 +7YO HB2 CB HB3 108.880 2.25 +7YO CD CG CB 105.476 1.50 +7YO CD CG HG2 110.371 3.00 +7YO CD CG HG3 110.371 3.00 +7YO CB CG HG2 111.074 2.71 +7YO CB CG HG3 111.074 2.71 +7YO HG2 CG HG3 108.814 1.50 +7YO O1 CD CG 123.854 1.50 +7YO O1 CD N 118.073 3.00 +7YO CG CD N 118.073 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -105,12 +133,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7YO sp2_sp3_13 O2 C5 C4 N1 0.000 10.0 6 -7YO sp2_sp3_2 C1 N1 C4 C5 120.000 10.0 6 -7YO sp3_sp3_11 C2 C3 C4 C5 -60.000 10.0 3 -7YO sp2_sp2_3 O1 C1 N1 C4 180.000 5.0 2 -7YO sp3_sp3_1 C1 C2 C3 C4 -60.000 10.0 3 -7YO sp2_sp3_10 O1 C1 C2 C3 180.000 10.0 6 +7YO sp2_sp3_1 O C CA N 0.000 20.0 6 +7YO sp3_sp3_1 C CA N CD -60.000 10.0 3 +7YO sp3_sp3_2 C CA CB CG 60.000 10.0 3 +7YO sp2_sp3_2 O1 CD N CA 180.000 20.0 6 +7YO sp3_sp3_3 CA CB CG CD -60.000 10.0 3 +7YO sp2_sp3_3 O1 CD CG CB 180.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -119,42 +148,52 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7YO chir_1 C4 N1 C5 C3 negative +7YO chir_1 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 -7YO plan-1 C4 0.020 -7YO plan-1 C5 0.020 -7YO plan-1 O2 0.020 -7YO plan-1 OXT 0.020 -7YO plan-2 C1 0.020 -7YO plan-2 C4 0.020 -7YO plan-2 H24 0.020 -7YO plan-2 N1 0.020 -7YO plan-3 C1 0.020 -7YO plan-3 C2 0.020 -7YO plan-3 N1 0.020 -7YO plan-3 O1 0.020 +7YO plan-1 C 0.020 +7YO plan-1 CA 0.020 +7YO plan-1 O 0.020 +7YO plan-1 OXT 0.020 +7YO plan-2 CD 0.020 +7YO plan-2 CG 0.020 +7YO plan-2 N 0.020 +7YO 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 +7YO ring-1 CA NO +7YO ring-1 N NO +7YO ring-1 CB NO +7YO ring-1 CG NO +7YO ring-1 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 -7YO InChI InChI 1.03 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 -7YO InChIKey InChI 1.03 ODHCTXKNWHHXJC-GSVOUGTGSA-N -7YO SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@H]1CCC(=O)N1 -7YO SMILES CACTVS 3.385 OC(=O)[CH]1CCC(=O)N1 -7YO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C1CC(=O)N[C@H]1C(=O)O -7YO SMILES "OpenEye OEToolkits" 2.0.6 C1CC(=O)NC1C(=O)O +7YO InChI InChI 1.03 "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1" +7YO InChIKey InChI 1.03 ODHCTXKNWHHXJC-GSVOUGTGSA-N +7YO SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1CCC(=O)N1" +7YO SMILES CACTVS 3.385 "OC(=O)[CH]1CCC(=O)N1" +7YO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC(=O)N[C@H]1C(=O)O" +7YO SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(=O)NC1C(=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 -7YO acedrg 243 "dictionary generator" -7YO acedrg_database 11 "data source" -7YO rdkit 2017.03.2 "Chemoinformatics tool" -7YO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7YO acedrg 314 "dictionary generator" +7YO acedrg_database 12 "data source" +7YO rdkit 2023.03.3 "Chemoinformatics tool" +7YO servalcat 0.4.102 'optimization tool' diff --git a/9/9AC.cif b/9/9AC.cif index ce66dee6eb..733d25dcf4 100644 --- a/9/9AC.cif +++ b/9/9AC.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 -9AC 9AC 9-ACRIDINECARBONYL NON-POLYMER 25 16 . -# +9AC 9AC 9-ACRIDINECARBONYL NON-POLYMER 25 17 . + data_comp_9AC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9AC C1 C CR16 0 58.989 52.891 60.727 -9AC C2 C CR16 0 58.284 52.700 61.884 -9AC C3 C CR16 0 56.891 52.507 61.849 -9AC C4 C CR16 0 56.218 52.506 60.661 -9AC C5 C CR16 0 56.041 52.856 55.925 -9AC C6 C CR16 0 56.625 53.035 54.704 -9AC C7 C CR16 0 58.011 53.238 54.594 -9AC C8 C CR16 0 58.802 53.261 55.712 -9AC C9 C CR6 0 58.991 53.089 58.217 -9AC N10 N NRD6 0 56.187 52.689 58.292 -9AC C11 C CR66 0 56.823 52.872 57.117 -9AC C12 C CR66 0 58.245 53.079 57.015 -9AC C13 C CR66 0 58.336 52.899 59.456 -9AC C14 C CR66 0 56.910 52.701 59.430 -9AC C15 C C1 0 60.448 53.297 58.177 -9AC O16 O O 0 61.185 52.452 57.720 -9AC H1 H H 0 59.922 53.018 60.775 -9AC H2 H H 0 58.736 52.698 62.713 -9AC H3 H H 0 56.417 52.376 62.654 -9AC H4 H H 0 55.284 52.376 60.650 -9AC H5 H H 0 55.110 52.720 55.987 -9AC H6 H H 0 56.091 53.021 53.926 -9AC H7 H H 0 58.400 53.360 53.743 -9AC H8 H H 0 59.729 53.399 55.613 -9AC H9 H H 0 60.810 54.106 58.517 +9AC C1 C1 C CR16 0 2.519 0.977 -0.064 +9AC C2 C2 C CR16 0 3.634 0.240 -0.344 +9AC C3 C3 C CR16 0 3.530 -1.121 -0.652 +9AC C4 C4 C CR16 0 2.314 -1.731 -0.684 +9AC C5 C5 C CR16 0 -2.376 -1.776 -0.201 +9AC C6 C6 C CR16 0 -3.572 -1.189 0.074 +9AC C7 C7 C CR16 0 -3.638 0.167 0.397 +9AC C8 C8 C CR16 0 -2.506 0.928 0.447 +9AC C9 C9 C CR6 0 0.007 1.076 0.193 +9AC N10 N10 N NRD6 0 -0.031 -1.681 -0.435 +9AC C11 C11 C CR66 0 -1.167 -1.024 -0.155 +9AC C12 C12 C CR66 0 -1.213 0.367 0.193 +9AC C13 C13 C CR66 0 1.213 0.393 -0.072 +9AC C14 C14 C CR66 0 1.126 -1.003 -0.393 +9AC C15 C15 C C 0 0.050 2.548 0.582 +9AC O16 O16 O O 0 -0.621 2.921 1.568 +9AC OXT OXT O OC -1 0.633 3.334 -0.195 +9AC H1 H1 H H 0 2.626 1.887 0.141 +9AC H2 H2 H H 0 4.483 0.652 -0.329 +9AC H3 H3 H H 0 4.308 -1.620 -0.844 +9AC H4 H4 H H 0 2.254 -2.651 -0.887 +9AC H5 H5 H H 0 -2.340 -2.695 -0.413 +9AC H6 H6 H H 0 -4.363 -1.704 0.042 +9AC H7 H7 H H 0 -4.475 0.563 0.581 +9AC H8 H8 H H 0 -2.589 1.837 0.663 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9AC C1 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>} +9AC C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9AC C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +9AC C4 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +9AC C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +9AC C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +9AC C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9AC C8 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>} +9AC C9 C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){1|N<2>,2|H<1>,4|C<3>} +9AC N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{2|H<1>,5|C<3>} +9AC C11 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +9AC C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +9AC C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +9AC C14 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +9AC C15 C(C[6a]C[6a,6a]2)(O)2 +9AC O16 O(CC[6a]O) +9AC OXT O(CC[6a]O) +9AC H1 H(C[6a]C[6a,6a]C[6a]) +9AC H2 H(C[6a]C[6a]2) +9AC H3 H(C[6a]C[6a]2) +9AC H4 H(C[6a]C[6a,6a]C[6a]) +9AC H5 H(C[6a]C[6a,6a]C[6a]) +9AC H6 H(C[6a]C[6a]2) +9AC H7 H(C[6a]C[6a]2) +9AC H8 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 -9AC C1 C2 DOUBLE y 1.365 0.0107 1.365 0.0107 -9AC C1 C13 SINGLE y 1.422 0.0100 1.422 0.0100 -9AC C2 C3 SINGLE y 1.403 0.0120 1.403 0.0120 -9AC C3 C4 DOUBLE y 1.363 0.0103 1.363 0.0103 -9AC C4 C14 SINGLE y 1.423 0.0100 1.423 0.0100 -9AC C5 C6 SINGLE y 1.363 0.0103 1.363 0.0103 -9AC C5 C11 DOUBLE y 1.423 0.0100 1.423 0.0100 -9AC C6 C7 DOUBLE y 1.401 0.0132 1.401 0.0132 -9AC C7 C8 SINGLE y 1.365 0.0107 1.365 0.0107 -9AC C8 C12 DOUBLE y 1.422 0.0100 1.422 0.0100 -9AC C9 C12 SINGLE y 1.407 0.0100 1.407 0.0100 -9AC C9 C13 DOUBLE y 1.407 0.0100 1.407 0.0100 -9AC C9 C15 SINGLE n 1.465 0.0165 1.465 0.0165 -9AC N10 C11 SINGLE y 1.345 0.0100 1.345 0.0100 -9AC N10 C14 DOUBLE y 1.345 0.0100 1.345 0.0100 -9AC C11 C12 SINGLE y 1.433 0.0100 1.433 0.0100 -9AC C13 C14 SINGLE y 1.433 0.0100 1.433 0.0100 -9AC C15 O16 DOUBLE n 1.211 0.0153 1.211 0.0153 -9AC C1 H1 SINGLE n 1.082 0.0130 0.944 0.0190 -9AC C2 H2 SINGLE n 1.082 0.0130 0.944 0.0184 -9AC C3 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -9AC C4 H4 SINGLE n 1.082 0.0130 0.943 0.0197 -9AC C5 H5 SINGLE n 1.082 0.0130 0.943 0.0197 -9AC C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -9AC C7 H7 SINGLE n 1.082 0.0130 0.944 0.0184 -9AC C8 H8 SINGLE n 1.082 0.0130 0.944 0.0190 -9AC C15 H9 SINGLE n 1.082 0.0130 0.949 0.0200 +9AC C1 C2 DOUBLE y 1.365 0.0107 1.365 0.0107 +9AC C1 C13 SINGLE y 1.425 0.0100 1.425 0.0100 +9AC C2 C3 SINGLE y 1.403 0.0128 1.403 0.0128 +9AC C3 C4 DOUBLE y 1.364 0.0110 1.364 0.0110 +9AC C4 C14 SINGLE y 1.424 0.0100 1.424 0.0100 +9AC C5 C6 SINGLE y 1.364 0.0110 1.364 0.0110 +9AC C5 C11 DOUBLE y 1.424 0.0100 1.424 0.0100 +9AC C6 C7 DOUBLE y 1.401 0.0145 1.401 0.0145 +9AC C7 C8 SINGLE y 1.365 0.0107 1.365 0.0107 +9AC C8 C12 DOUBLE y 1.425 0.0100 1.425 0.0100 +9AC C9 C12 SINGLE y 1.399 0.0100 1.399 0.0100 +9AC C9 C13 DOUBLE y 1.399 0.0100 1.399 0.0100 +9AC C9 C15 SINGLE n 1.513 0.0100 1.513 0.0100 +9AC N10 C11 SINGLE y 1.346 0.0100 1.346 0.0100 +9AC N10 C14 DOUBLE y 1.346 0.0100 1.346 0.0100 +9AC C11 C12 SINGLE y 1.433 0.0100 1.433 0.0100 +9AC C13 C14 SINGLE y 1.433 0.0100 1.433 0.0100 +9AC C15 O16 DOUBLE n 1.249 0.0100 1.249 0.0100 +9AC C15 OXT SINGLE n 1.249 0.0100 1.249 0.0100 +9AC C1 H1 SINGLE n 1.085 0.0150 0.943 0.0174 +9AC C2 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +9AC C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +9AC C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +9AC C5 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +9AC C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +9AC C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +9AC C8 H8 SINGLE n 1.085 0.0150 0.943 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -90,49 +121,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9AC C2 C1 C13 120.890 1.50 -9AC C2 C1 H1 119.578 1.50 -9AC C13 C1 H1 119.532 1.50 -9AC C1 C2 C3 120.443 1.50 -9AC C1 C2 H2 119.807 1.50 -9AC C3 C2 H2 119.751 1.50 -9AC C2 C3 C4 120.838 1.50 -9AC C2 C3 H3 119.654 1.50 -9AC C4 C3 H3 119.507 1.50 -9AC C3 C4 C14 120.767 1.50 -9AC C3 C4 H4 119.970 1.50 -9AC C14 C4 H4 119.263 1.50 -9AC C6 C5 C11 120.767 1.50 -9AC C6 C5 H5 119.970 1.50 -9AC C11 C5 H5 119.263 1.50 -9AC C5 C6 C7 120.838 1.50 -9AC C5 C6 H6 119.507 1.50 -9AC C7 C6 H6 119.654 1.50 -9AC C6 C7 C8 120.443 1.50 -9AC C6 C7 H7 119.751 1.50 -9AC C8 C7 H7 119.807 1.50 -9AC C7 C8 C12 120.890 1.50 -9AC C7 C8 H8 119.578 1.50 -9AC C12 C8 H8 119.532 1.50 -9AC C12 C9 C13 120.198 1.50 -9AC C12 C9 C15 119.901 2.21 -9AC C13 C9 C15 119.901 2.21 -9AC C11 N10 C14 118.080 1.50 -9AC C5 C11 N10 118.295 1.50 -9AC C5 C11 C12 118.716 1.50 -9AC N10 C11 C12 122.990 1.50 -9AC C8 C12 C9 123.782 1.50 -9AC C8 C12 C11 118.346 1.50 -9AC C9 C12 C11 117.872 1.50 -9AC C1 C13 C9 123.782 1.50 -9AC C1 C13 C14 118.346 1.50 -9AC C9 C13 C14 117.872 1.50 -9AC C4 C14 N10 118.295 1.50 -9AC C4 C14 C13 118.716 1.50 -9AC N10 C14 C13 122.990 1.50 -9AC C9 C15 O16 120.922 2.93 -9AC C9 C15 H9 119.262 1.72 -9AC O16 C15 H9 119.816 1.71 +9AC C2 C1 C13 120.883 1.50 +9AC C2 C1 H1 119.581 1.50 +9AC C13 C1 H1 119.536 1.50 +9AC C1 C2 C3 120.440 1.50 +9AC C1 C2 H2 119.795 1.50 +9AC C3 C2 H2 119.765 1.50 +9AC C2 C3 C4 120.835 1.50 +9AC C2 C3 H3 119.664 1.50 +9AC C4 C3 H3 119.502 1.50 +9AC C3 C4 C14 120.694 1.50 +9AC C3 C4 H4 119.943 1.50 +9AC C14 C4 H4 119.363 1.50 +9AC C6 C5 C11 120.694 1.50 +9AC C6 C5 H5 119.943 1.50 +9AC C11 C5 H5 119.363 1.50 +9AC C5 C6 C7 120.835 1.50 +9AC C5 C6 H6 119.502 1.50 +9AC C7 C6 H6 119.664 1.50 +9AC C6 C7 C8 120.440 1.50 +9AC C6 C7 H7 119.765 1.50 +9AC C8 C7 H7 119.795 1.50 +9AC C7 C8 C12 120.883 1.50 +9AC C7 C8 H8 119.581 1.50 +9AC C12 C8 H8 119.536 1.50 +9AC C12 C9 C13 120.243 1.50 +9AC C12 C9 C15 119.878 1.50 +9AC C13 C9 C15 119.878 1.50 +9AC C11 N10 C14 118.476 1.50 +9AC C5 C11 N10 118.002 1.50 +9AC C5 C11 C12 118.796 1.50 +9AC N10 C11 C12 123.202 1.50 +9AC C8 C12 C9 124.210 1.50 +9AC C8 C12 C11 118.352 1.50 +9AC C9 C12 C11 117.438 1.50 +9AC C1 C13 C9 124.210 1.50 +9AC C1 C13 C14 118.352 1.50 +9AC C9 C13 C14 117.438 1.50 +9AC C4 C14 N10 118.002 1.50 +9AC C4 C14 C13 118.796 1.50 +9AC N10 C14 C13 123.202 1.50 +9AC C9 C15 O16 117.374 1.50 +9AC C9 C15 OXT 117.371 1.50 +9AC O16 C15 OXT 125.249 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -143,74 +175,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9AC const_33 C13 C1 C2 C3 0.000 10.0 2 -9AC const_50 C2 C1 C13 C9 180.000 10.0 2 -9AC const_sp2_sp2_5 C5 C11 C12 C8 0.000 5.0 2 -9AC const_13 C1 C13 C14 C4 0.000 10.0 2 -9AC const_37 C1 C2 C3 C4 0.000 10.0 2 -9AC const_41 C2 C3 C4 C14 0.000 10.0 2 -9AC const_47 N10 C14 C4 C3 180.000 10.0 2 -9AC const_55 N10 C11 C5 C6 180.000 10.0 2 -9AC const_17 C11 C5 C6 C7 0.000 10.0 2 -9AC const_21 C5 C6 C7 C8 0.000 10.0 2 -9AC const_25 C6 C7 C8 C12 0.000 10.0 2 -9AC const_31 C9 C12 C8 C7 180.000 10.0 2 -9AC const_sp2_sp2_4 C8 C12 C9 C15 0.000 5.0 2 -9AC const_60 C1 C13 C9 C15 0.000 10.0 2 -9AC sp2_sp2_1 O16 C15 C9 C12 180.000 5.0 2 -9AC const_10 C5 C11 N10 C14 180.000 10.0 2 -9AC const_12 C4 C14 N10 C11 180.000 10.0 2 +9AC const_0 C13 C1 C2 C3 0.000 0.0 1 +9AC const_1 C2 C1 C13 C9 180.000 0.0 1 +9AC const_2 C5 C11 C12 C8 0.000 0.0 1 +9AC const_3 C1 C13 C14 C4 0.000 0.0 1 +9AC const_4 C1 C2 C3 C4 0.000 0.0 1 +9AC const_5 C2 C3 C4 C14 0.000 0.0 1 +9AC const_6 N10 C14 C4 C3 180.000 0.0 1 +9AC const_7 N10 C11 C5 C6 180.000 0.0 1 +9AC const_8 C11 C5 C6 C7 0.000 0.0 1 +9AC const_9 C5 C6 C7 C8 0.000 0.0 1 +9AC const_10 C6 C7 C8 C12 0.000 0.0 1 +9AC const_11 C9 C12 C8 C7 180.000 0.0 1 +9AC const_12 C8 C12 C9 C15 0.000 0.0 1 +9AC const_13 C1 C13 C9 C15 0.000 0.0 1 +9AC sp2_sp2_1 O16 C15 C9 C12 180.000 5.0 2 +9AC const_14 C5 C11 N10 C14 180.000 0.0 1 +9AC const_15 C4 C14 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 -9AC plan-1 C1 0.020 -9AC plan-1 C11 0.020 -9AC plan-1 C12 0.020 -9AC plan-1 C13 0.020 -9AC plan-1 C14 0.020 -9AC plan-1 C15 0.020 -9AC plan-1 C2 0.020 -9AC plan-1 C3 0.020 -9AC plan-1 C4 0.020 -9AC plan-1 C5 0.020 -9AC plan-1 C6 0.020 -9AC plan-1 C7 0.020 -9AC plan-1 C8 0.020 -9AC plan-1 C9 0.020 -9AC plan-1 H1 0.020 -9AC plan-1 H2 0.020 -9AC plan-1 H3 0.020 -9AC plan-1 H4 0.020 -9AC plan-1 H5 0.020 -9AC plan-1 H6 0.020 -9AC plan-1 H7 0.020 -9AC plan-1 H8 0.020 -9AC plan-1 N10 0.020 -9AC plan-2 C15 0.020 -9AC plan-2 C9 0.020 -9AC plan-2 H9 0.020 -9AC plan-2 O16 0.020 +9AC plan-1 C1 0.020 +9AC plan-1 C13 0.020 +9AC plan-1 C14 0.020 +9AC plan-1 C2 0.020 +9AC plan-1 C3 0.020 +9AC plan-1 C4 0.020 +9AC plan-1 C9 0.020 +9AC plan-1 H1 0.020 +9AC plan-1 H2 0.020 +9AC plan-1 H3 0.020 +9AC plan-1 H4 0.020 +9AC plan-1 N10 0.020 +9AC plan-2 C1 0.020 +9AC plan-2 C11 0.020 +9AC plan-2 C12 0.020 +9AC plan-2 C13 0.020 +9AC plan-2 C14 0.020 +9AC plan-2 C15 0.020 +9AC plan-2 C4 0.020 +9AC plan-2 C5 0.020 +9AC plan-2 C8 0.020 +9AC plan-2 C9 0.020 +9AC plan-2 N10 0.020 +9AC plan-3 C11 0.020 +9AC plan-3 C12 0.020 +9AC plan-3 C5 0.020 +9AC plan-3 C6 0.020 +9AC plan-3 C7 0.020 +9AC plan-3 C8 0.020 +9AC plan-3 C9 0.020 +9AC plan-3 H5 0.020 +9AC plan-3 H6 0.020 +9AC plan-3 H7 0.020 +9AC plan-3 H8 0.020 +9AC plan-3 N10 0.020 +9AC plan-4 C15 0.020 +9AC plan-4 C9 0.020 +9AC plan-4 O16 0.020 +9AC plan-4 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 +9AC ring-1 C1 YES +9AC ring-1 C2 YES +9AC ring-1 C3 YES +9AC ring-1 C4 YES +9AC ring-1 C13 YES +9AC ring-1 C14 YES +9AC ring-2 C9 YES +9AC ring-2 N10 YES +9AC ring-2 C11 YES +9AC ring-2 C12 YES +9AC ring-2 C13 YES +9AC ring-2 C14 YES +9AC ring-3 C5 YES +9AC ring-3 C6 YES +9AC ring-3 C7 YES +9AC ring-3 C8 YES +9AC ring-3 C11 YES +9AC 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 -9AC SMILES ACDLabs 10.04 O=Cc1c3c(nc2c1cccc2)cccc3 -9AC SMILES_CANONICAL CACTVS 3.341 O=Cc1c2ccccc2nc3ccccc13 -9AC SMILES CACTVS 3.341 O=Cc1c2ccccc2nc3ccccc13 -9AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3ccccc3n2)C=O -9AC SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3ccccc3n2)C=O -9AC InChI InChI 1.03 InChI=1S/C14H9NO/c16-9-12-10-5-1-3-7-13(10)15-14-8-4-2-6-11(12)14/h1-9H -9AC InChIKey InChI 1.03 ISOCABSXIKQOOV-UHFFFAOYSA-N +9AC SMILES ACDLabs 10.04 "O=Cc1c3c(nc2c1cccc2)cccc3" +9AC InChI InChI 1.06 "InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)" +9AC InChIKey InChI 1.06 IYRYQBAAHMBIFT-UHFFFAOYSA-N +9AC SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c2ccccc2nc3ccccc13" +9AC SMILES CACTVS 3.385 "OC(=O)c1c2ccccc2nc3ccccc13" +9AC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3ccccc3n2)C(=O)O" +9AC SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3ccccc3n2)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 -9AC acedrg 243 "dictionary generator" -9AC acedrg_database 11 "data source" -9AC rdkit 2017.03.2 "Chemoinformatics tool" -9AC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9AC acedrg 314 "dictionary generator" +9AC acedrg_database 12 "data source" +9AC rdkit 2023.03.3 "Chemoinformatics tool" +9AC servalcat 0.4.102 'optimization tool' diff --git a/9/9RI.cif b/9/9RI.cif index 6c8c726612..87e1bf123e 100644 --- a/9/9RI.cif +++ b/9/9RI.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9RI 9RI (2S)-2-amino-6-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl](methyl)amino}hexanal NON-POLYMER 44 18 . +9RI 9RI "N~6~-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N~6~-methyl-L-lysine" peptide 44 18 . data_comp_9RI loop_ @@ -20,106 +20,155 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9RI C C C C 0 13.505 19.286 35.572 -9RI O O O O 0 12.277 19.202 35.767 -9RI CA CA C CH1 0 14.000 20.462 34.721 -9RI CB CB C CH2 0 13.833 21.791 35.466 -9RI N N N NT3 1 13.247 20.489 33.437 -9RI CG CG C CH2 0 14.791 22.007 36.631 -9RI CD CD C CH2 0 14.708 23.391 37.240 -9RI CE CE C CH2 0 15.695 23.591 38.374 -9RI NZ NZ N NT 0 15.500 24.859 39.111 -9RI CM CM C CH3 0 16.722 25.670 39.101 -9RI C4 C4 C CH1 0 14.775 24.777 40.410 -9RI C5 C5 C CH2 0 14.270 26.171 40.896 -9RI C6 C6 C CH1 0 12.789 25.933 41.205 -9RI C1 C1 C CH2 0 12.666 25.035 42.446 -9RI C7 C7 C CH2 0 12.413 24.981 40.078 -9RI C3 C3 C CH1 0 13.466 23.937 40.456 -9RI C2 C2 C CH2 0 13.090 23.646 41.920 -9RI OXT OXT O OC -1 14.368 18.497 36.008 -9RI HA H2 H H 0 14.954 20.327 34.519 -9RI H3 H3 H H 0 12.915 21.844 35.804 -9RI H4 H4 H H 0 13.956 22.522 34.825 -9RI H H5 H H 0 13.553 21.166 32.911 -9RI H2 H6 H H 0 12.360 20.618 33.599 -9RI H7 H7 H H 0 13.355 19.700 32.994 -9RI H8 H8 H H 0 15.707 21.852 36.317 -9RI H9 H9 H H 0 14.596 21.343 37.326 -9RI H10 H10 H H 0 13.799 23.541 37.577 -9RI H11 H11 H H 0 14.886 24.059 36.544 -9RI H12 H12 H H 0 16.610 23.566 38.001 -9RI H13 H13 H H 0 15.616 22.836 39.005 -9RI H15 H15 H H 0 16.569 26.521 39.561 -9RI H16 H16 H H 0 16.986 25.850 38.174 -9RI H17 H17 H H 0 17.440 25.181 39.554 -9RI H18 H18 H H 0 15.392 24.418 41.084 -9RI H19 H19 H H 0 14.757 26.464 41.703 -9RI H20 H20 H H 0 14.370 26.854 40.192 -9RI H21 H21 H H 0 12.251 26.769 41.241 -9RI H22 H22 H H 0 13.265 25.341 43.167 -9RI H23 H23 H H 0 11.740 25.021 42.783 -9RI H24 H24 H H 0 12.554 25.356 39.204 -9RI H25 H25 H H 0 11.514 24.648 40.152 -9RI H26 H26 H H 0 13.478 23.130 39.879 -9RI H27 H27 H H 0 12.351 23.009 41.978 -9RI H28 H28 H H 0 13.850 23.294 42.426 +9RI C C1 C C 0 4.887 0.787 0.020 +9RI O O1 O O 0 5.182 1.169 1.177 +9RI CA C2 C CH1 0 4.663 -0.724 -0.197 +9RI CB C3 C CH2 0 3.289 -1.160 0.344 +9RI N N1 N NT3 1 5.783 -1.479 0.432 +9RI CG C4 C CH2 0 2.118 -1.140 -0.656 +9RI CD C5 C CH2 0 0.710 -1.083 -0.059 +9RI CE C6 C CH2 0 -0.406 -0.598 -0.975 +9RI NZ N2 N N30 0 -0.801 0.819 -0.741 +9RI CM C7 C CH3 0 -0.063 1.809 -1.580 +9RI C4 C8 C CH1 0 -2.259 1.187 -0.379 +9RI C5 C9 C CH2 0 -3.490 0.453 -1.016 +9RI C6 C10 C CH1 0 -4.392 0.159 0.190 +9RI C1 C11 C CH2 0 -3.774 -0.964 1.076 +9RI C7 C12 C CH2 0 -4.155 1.399 1.052 +9RI C3 C13 C CH1 0 -2.635 1.162 1.136 +9RI C2 C14 C CH2 0 -2.613 -0.235 1.803 +9RI OXT OXT O OC -1 4.755 1.530 -0.979 +9RI HA HA H H 0 4.695 -0.902 -1.173 +9RI HB2 HB2 H H 0 3.060 -0.580 1.103 +9RI HB3 HB3 H H 0 3.371 -2.073 0.693 +9RI H H H H 0 5.693 -2.368 0.301 +9RI H2 H2 H H 0 5.823 -1.315 1.319 +9RI H3 H3 H H 0 6.563 -1.221 0.060 +9RI HG2 HG2 H H 0 2.184 -1.947 -1.213 +9RI HG3 HG3 H H 0 2.236 -0.368 -1.255 +9RI HD2 HD2 H H 0 0.726 -0.504 0.735 +9RI HD3 HD3 H H 0 0.478 -1.984 0.255 +9RI HE2 HE2 H H 0 -1.177 -1.181 -0.833 +9RI HE3 HE3 H H 0 -0.130 -0.709 -1.912 +9RI H15 H15 H H 0 -0.227 2.718 -1.252 +9RI H16 H16 H H 0 -0.370 1.740 -2.509 +9RI H17 H17 H H 0 0.899 1.625 -1.543 +9RI H18 H18 H H 0 -2.322 2.130 -0.662 +9RI H19 H19 H H 0 -3.231 -0.372 -1.472 +9RI H20 H20 H H 0 -3.948 1.036 -1.657 +9RI H21 H21 H H 0 -5.347 0.006 -0.049 +9RI H22 H22 H H 0 -3.439 -1.717 0.528 +9RI H23 H23 H H 0 -4.437 -1.311 1.722 +9RI H24 H24 H H 0 -4.401 2.242 0.606 +9RI H25 H25 H H 0 -4.610 1.363 1.925 +9RI H26 H26 H H 0 -2.157 1.844 1.676 +9RI H27 H27 H H 0 -2.780 -0.177 2.767 +9RI H28 H28 H H 0 -1.761 -0.694 1.664 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9RI C C(CCHN)(O)2 +9RI O O(CCO) +9RI CA C(CCHH)(NH3)(COO)(H) +9RI CB C(CCHH)(CCHN)(H)2 +9RI N N(CCCH)(H)3 +9RI CG C(CCHH)2(H)2 +9RI CD C(CCHH)(CHHN)(H)2 +9RI CE C(NC[5,6]C)(CCHH)(H)2 +9RI NZ N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3) +9RI CM C(NC[5,6]C)(H)3 +9RI C4 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCC)(H){1|C<4>,5|H<1>} +9RI C5 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{1|C<4>,5|H<1>} +9RI C6 C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)2(H){1|N<3>,4|H<1>} +9RI C1 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>} +9RI C7 C[5,5](C[5,5,6]C[5,6]2H)2(H)2{1|N<3>,7|H<1>} +9RI C3 C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){5|H<1>} +9RI C2 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>,1|N<3>,4|H<1>} +9RI OXT O(CCO) +9RI HA H(CCCN) +9RI HB2 H(CCCH) +9RI HB3 H(CCCH) +9RI H H(NCHH) +9RI H2 H(NCHH) +9RI H3 H(NCHH) +9RI HG2 H(CCCH) +9RI HG3 H(CCCH) +9RI HD2 H(CCCH) +9RI HD3 H(CCCH) +9RI HE2 H(CCHN) +9RI HE3 H(CCHN) +9RI H15 H(CHHN) +9RI H16 H(CHHN) +9RI H17 H(CHHN) +9RI H18 H(C[5,6]C[5,5,6]C[5,6]N) +9RI H19 H(C[5,6]C[5,5,6]C[5,6]H) +9RI H20 H(C[5,6]C[5,5,6]C[5,6]H) +9RI H21 H(C[5,5,6]C[5,5]C[5,6]2) +9RI H22 H(C[5,6]C[5,5,6]C[5,6]H) +9RI H23 H(C[5,6]C[5,5,6]C[5,6]H) +9RI H24 H(C[5,5]C[5,5,6]2H) +9RI H25 H(C[5,5]C[5,5,6]2H) +9RI H26 H(C[5,5,6]C[5,5]C[5,6]2) +9RI H27 H(C[5,6]C[5,5,6]C[5,6]H) +9RI H28 H(C[5,6]C[5,5,6]C[5,6]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 -9RI CA N SINGLE n 1.488 0.0100 1.488 0.0100 -9RI C CA SINGLE n 1.533 0.0100 1.533 0.0100 -9RI CA CB SINGLE n 1.532 0.0100 1.532 0.0100 -9RI C O DOUBLE n 1.247 0.0187 1.247 0.0187 -9RI CB CG SINGLE n 1.523 0.0114 1.523 0.0114 -9RI CG CD SINGLE n 1.514 0.0200 1.514 0.0200 -9RI CD CE SINGLE n 1.516 0.0131 1.516 0.0131 -9RI NZ CM SINGLE n 1.461 0.0113 1.461 0.0113 -9RI CE NZ SINGLE n 1.474 0.0100 1.474 0.0100 +9RI CA N SINGLE n 1.487 0.0100 1.487 0.0100 +9RI C CA SINGLE n 1.538 0.0113 1.538 0.0113 +9RI CA CB SINGLE n 1.533 0.0100 1.533 0.0100 +9RI C O DOUBLE n 1.251 0.0183 1.251 0.0183 +9RI CB CG SINGLE n 1.523 0.0189 1.523 0.0189 +9RI CG CD SINGLE n 1.524 0.0122 1.524 0.0122 +9RI CD CE SINGLE n 1.517 0.0100 1.517 0.0100 +9RI CE NZ SINGLE n 1.473 0.0100 1.473 0.0100 +9RI NZ CM SINGLE n 1.461 0.0166 1.461 0.0166 9RI NZ C4 SINGLE n 1.461 0.0200 1.461 0.0200 -9RI C7 C3 SINGLE n 1.530 0.0100 1.530 0.0100 -9RI C6 C7 SINGLE n 1.523 0.0200 1.523 0.0200 -9RI C4 C5 SINGLE n 1.553 0.0135 1.553 0.0135 -9RI C4 C3 SINGLE n 1.537 0.0183 1.537 0.0183 -9RI C5 C6 SINGLE n 1.531 0.0100 1.531 0.0100 -9RI C3 C2 SINGLE n 1.538 0.0100 1.538 0.0100 -9RI C6 C1 SINGLE n 1.530 0.0200 1.530 0.0200 -9RI C1 C2 SINGLE n 1.544 0.0160 1.544 0.0160 -9RI C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -9RI CA HA SINGLE n 1.089 0.0100 0.985 0.0200 -9RI CB H3 SINGLE n 1.089 0.0100 0.980 0.0160 -9RI CB H4 SINGLE n 1.089 0.0100 0.980 0.0160 -9RI N H SINGLE n 1.036 0.0160 0.911 0.0200 -9RI N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -9RI N H7 SINGLE n 1.036 0.0160 0.911 0.0200 -9RI CG H8 SINGLE n 1.089 0.0100 0.981 0.0163 -9RI CG H9 SINGLE n 1.089 0.0100 0.981 0.0163 -9RI CD H10 SINGLE n 1.089 0.0100 0.981 0.0160 -9RI CD H11 SINGLE n 1.089 0.0100 0.981 0.0160 -9RI CE H12 SINGLE n 1.089 0.0100 0.988 0.0200 -9RI CE H13 SINGLE n 1.089 0.0100 0.988 0.0200 -9RI CM H15 SINGLE n 1.089 0.0100 0.980 0.0100 -9RI CM H16 SINGLE n 1.089 0.0100 0.980 0.0100 -9RI CM H17 SINGLE n 1.089 0.0100 0.980 0.0100 -9RI C4 H18 SINGLE n 1.089 0.0100 0.982 0.0176 -9RI C5 H19 SINGLE n 1.089 0.0100 0.987 0.0200 -9RI C5 H20 SINGLE n 1.089 0.0100 0.987 0.0200 -9RI C6 H21 SINGLE n 1.089 0.0100 0.995 0.0200 -9RI C1 H22 SINGLE n 1.089 0.0100 0.986 0.0200 -9RI C1 H23 SINGLE n 1.089 0.0100 0.986 0.0200 -9RI C7 H24 SINGLE n 1.089 0.0100 0.961 0.0200 -9RI C7 H25 SINGLE n 1.089 0.0100 0.961 0.0200 -9RI C3 H26 SINGLE n 1.089 0.0100 0.993 0.0100 -9RI C2 H27 SINGLE n 1.089 0.0100 0.978 0.0168 -9RI C2 H28 SINGLE n 1.089 0.0100 0.978 0.0168 +9RI C4 C5 SINGLE n 1.539 0.0163 1.539 0.0163 +9RI C4 C3 SINGLE n 1.547 0.0100 1.547 0.0100 +9RI C5 C6 SINGLE n 1.503 0.0200 1.503 0.0200 +9RI C7 C3 SINGLE n 1.534 0.0100 1.534 0.0100 +9RI C3 C2 SINGLE n 1.539 0.0100 1.539 0.0100 +9RI C6 C7 SINGLE n 1.519 0.0200 1.519 0.0200 +9RI C6 C1 SINGLE n 1.531 0.0200 1.531 0.0200 +9RI C1 C2 SINGLE n 1.542 0.0200 1.542 0.0200 +9RI C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +9RI CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +9RI CB HB2 SINGLE n 1.092 0.0100 0.981 0.0141 +9RI CB HB3 SINGLE n 1.092 0.0100 0.981 0.0141 +9RI N H SINGLE n 1.018 0.0520 0.902 0.0102 +9RI N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +9RI N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +9RI CG HG2 SINGLE n 1.092 0.0100 0.982 0.0163 +9RI CG HG3 SINGLE n 1.092 0.0100 0.982 0.0163 +9RI CD HD2 SINGLE n 1.092 0.0100 0.982 0.0163 +9RI CD HD3 SINGLE n 1.092 0.0100 0.982 0.0163 +9RI CE HE2 SINGLE n 1.092 0.0100 0.980 0.0161 +9RI CE HE3 SINGLE n 1.092 0.0100 0.980 0.0161 +9RI CM H15 SINGLE n 1.092 0.0100 0.980 0.0100 +9RI CM H16 SINGLE n 1.092 0.0100 0.980 0.0100 +9RI CM H17 SINGLE n 1.092 0.0100 0.980 0.0100 +9RI C4 H18 SINGLE n 1.092 0.0100 0.984 0.0186 +9RI C5 H19 SINGLE n 1.092 0.0100 0.979 0.0175 +9RI C5 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +9RI C6 H21 SINGLE n 1.092 0.0100 0.996 0.0156 +9RI C1 H22 SINGLE n 1.092 0.0100 0.988 0.0165 +9RI C1 H23 SINGLE n 1.092 0.0100 0.988 0.0165 +9RI C7 H24 SINGLE n 1.092 0.0100 0.981 0.0148 +9RI C7 H25 SINGLE n 1.092 0.0100 0.981 0.0148 +9RI C3 H26 SINGLE n 1.092 0.0100 0.993 0.0100 +9RI C2 H27 SINGLE n 1.092 0.0100 0.979 0.0105 +9RI C2 H28 SINGLE n 1.092 0.0100 0.979 0.0105 loop_ _chem_comp_angle.comp_id @@ -128,96 +177,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9RI CA C O 117.124 1.50 -9RI CA C OXT 117.124 1.50 -9RI O C OXT 125.752 1.50 -9RI N CA C 109.241 1.50 -9RI N CA CB 110.374 1.62 -9RI N CA HA 108.487 1.50 -9RI C CA CB 111.037 2.40 -9RI C CA HA 108.824 1.50 -9RI CB CA HA 108.967 1.50 -9RI CA CB CG 115.311 1.56 -9RI CA CB H3 108.549 1.50 -9RI CA CB H4 108.549 1.50 -9RI CG CB H3 108.650 1.50 -9RI CG CB H4 108.650 1.50 -9RI H3 CB H4 107.844 1.50 -9RI CA N H 110.062 1.93 -9RI CA N H2 110.062 1.93 -9RI CA N H7 110.062 1.93 -9RI H N H2 109.028 2.41 -9RI H N H7 109.028 2.41 -9RI H2 N H7 109.028 2.41 -9RI CB CG CD 113.328 2.00 -9RI CB CG H8 108.601 1.50 -9RI CB CG H9 108.601 1.50 -9RI CD CG H8 108.806 1.50 -9RI CD CG H9 108.806 1.50 -9RI H8 CG H9 107.646 1.50 -9RI CG CD CE 112.970 2.28 -9RI CG CD H10 109.041 1.50 -9RI CG CD H11 109.041 1.50 -9RI CE CD H10 108.829 1.50 -9RI CE CD H11 108.829 1.50 -9RI H10 CD H11 107.927 1.57 -9RI CD CE NZ 113.505 1.50 -9RI CD CE H12 109.077 1.50 -9RI CD CE H13 109.077 1.50 -9RI NZ CE H12 108.820 1.50 -9RI NZ CE H13 108.820 1.50 -9RI H12 CE H13 107.790 1.50 -9RI CM NZ CE 112.615 2.70 -9RI CM NZ C4 115.648 1.56 -9RI CE NZ C4 115.648 1.56 +9RI CA C O 117.148 1.60 +9RI CA C OXT 117.148 1.60 +9RI O C OXT 125.704 1.50 +9RI N CA C 109.258 1.50 +9RI N CA CB 110.440 2.46 +9RI N CA HA 108.387 1.58 +9RI C CA CB 111.059 3.00 +9RI C CA HA 108.774 1.79 +9RI CB CA HA 109.080 2.33 +9RI CA CB CG 115.148 2.35 +9RI CA CB HB2 108.677 1.74 +9RI CA CB HB3 108.677 1.74 +9RI CG CB HB2 108.413 1.50 +9RI CG CB HB3 108.413 1.50 +9RI HB2 CB HB3 107.655 1.50 +9RI CA N H 109.990 3.00 +9RI CA N H2 109.990 3.00 +9RI CA N H3 109.990 3.00 +9RI H N H2 109.032 3.00 +9RI H N H3 109.032 3.00 +9RI H2 N H3 109.032 3.00 +9RI CB CG CD 113.403 3.00 +9RI CB CG HG2 108.381 1.50 +9RI CB CG HG3 108.381 1.50 +9RI CD CG HG2 108.819 1.50 +9RI CD CG HG3 108.819 1.50 +9RI HG2 CG HG3 107.566 1.82 +9RI CG CD CE 113.054 3.00 +9RI CG CD HD2 108.993 1.92 +9RI CG CD HD3 108.993 1.92 +9RI CE CD HD2 108.853 1.50 +9RI CE CD HD3 108.853 1.50 +9RI HD2 CD HD3 107.958 2.23 +9RI CD CE NZ 113.478 2.38 +9RI CD CE HE2 109.072 1.50 +9RI CD CE HE3 109.072 1.50 +9RI NZ CE HE2 108.862 1.50 +9RI NZ CE HE3 108.862 1.50 +9RI HE2 CE HE3 107.861 1.50 +9RI CE NZ CM 112.451 3.00 +9RI CE NZ C4 115.659 1.62 +9RI CM NZ C4 115.659 1.62 9RI NZ CM H15 109.478 1.50 9RI NZ CM H16 109.478 1.50 9RI NZ CM H17 109.478 1.50 9RI H15 CM H16 109.465 1.50 9RI H15 CM H17 109.465 1.50 9RI H16 CM H17 109.465 1.50 -9RI NZ C4 C5 111.979 2.12 -9RI NZ C4 C3 114.661 2.73 -9RI NZ C4 H18 109.438 1.50 -9RI C5 C4 C3 102.358 1.50 -9RI C5 C4 H18 109.191 1.50 -9RI C3 C4 H18 108.771 1.50 -9RI C4 C5 C6 102.986 1.50 -9RI C4 C5 H19 111.215 1.50 -9RI C4 C5 H20 111.215 1.50 -9RI C6 C5 H19 111.038 1.50 -9RI C6 C5 H20 111.038 1.50 -9RI H19 C5 H20 109.365 1.84 -9RI C7 C6 C5 100.876 1.50 -9RI C7 C6 C1 101.878 1.50 -9RI C7 C6 H21 114.875 1.50 -9RI C5 C6 C1 108.593 1.50 -9RI C5 C6 H21 113.713 2.21 -9RI C1 C6 H21 114.861 1.50 -9RI C6 C1 C2 103.150 1.50 -9RI C6 C1 H22 111.097 1.50 -9RI C6 C1 H23 111.097 1.50 -9RI C2 C1 H22 111.200 1.50 -9RI C2 C1 H23 111.200 1.50 -9RI H22 C1 H23 108.958 1.50 -9RI C3 C7 C6 94.524 1.50 -9RI C3 C7 H24 113.008 1.50 -9RI C3 C7 H25 113.008 1.50 -9RI C6 C7 H24 113.105 1.50 -9RI C6 C7 H25 113.105 1.50 -9RI H24 C7 H25 110.244 1.50 -9RI C7 C3 C4 101.524 1.50 -9RI C7 C3 C2 101.780 1.50 -9RI C7 C3 H26 116.337 2.61 -9RI C4 C3 C2 108.511 2.27 -9RI C4 C3 H26 113.562 2.32 -9RI C2 C3 H26 114.722 1.67 -9RI C3 C2 C1 102.916 1.50 -9RI C3 C2 H27 111.618 1.67 -9RI C3 C2 H28 111.618 1.67 -9RI C1 C2 H27 111.200 1.50 -9RI C1 C2 H28 111.200 1.50 -9RI H27 C2 H28 108.958 1.50 +9RI NZ C4 C5 111.635 3.00 +9RI NZ C4 C3 115.441 3.00 +9RI NZ C4 H18 108.221 3.00 +9RI C5 C4 C3 102.359 1.50 +9RI C5 C4 H18 108.716 1.50 +9RI C3 C4 H18 109.219 1.82 +9RI C4 C5 C6 102.915 1.50 +9RI C4 C5 H19 111.182 1.50 +9RI C4 C5 H20 111.182 1.50 +9RI C6 C5 H19 111.035 1.50 +9RI C6 C5 H20 111.035 1.50 +9RI H19 C5 H20 109.441 1.50 +9RI C5 C6 C7 100.779 1.50 +9RI C5 C6 C1 108.399 1.50 +9RI C5 C6 H21 114.771 1.50 +9RI C7 C6 C1 101.366 3.00 +9RI C7 C6 H21 114.870 1.50 +9RI C1 C6 H21 114.899 1.50 +9RI C6 C1 C2 103.294 1.50 +9RI C6 C1 H22 111.024 1.50 +9RI C6 C1 H23 111.024 1.50 +9RI C2 C1 H22 111.191 1.50 +9RI C2 C1 H23 111.191 1.50 +9RI H22 C1 H23 108.995 2.00 +9RI C3 C7 C6 94.470 1.50 +9RI C3 C7 H24 113.031 1.50 +9RI C3 C7 H25 113.031 1.50 +9RI C6 C7 H24 112.853 1.50 +9RI C6 C7 H25 112.853 1.50 +9RI H24 C7 H25 110.355 2.31 +9RI C4 C3 C7 101.451 1.57 +9RI C4 C3 C2 108.530 3.00 +9RI C4 C3 H26 114.336 1.50 +9RI C7 C3 C2 101.720 1.50 +9RI C7 C3 H26 115.843 3.00 +9RI C2 C3 H26 114.396 2.56 +9RI C3 C2 C1 102.911 1.50 +9RI C3 C2 H27 111.500 1.50 +9RI C3 C2 H28 111.500 1.50 +9RI C1 C2 H27 111.191 1.50 +9RI C1 C2 H28 111.191 1.50 +9RI H27 C2 H28 108.995 2.00 loop_ _chem_comp_tor.comp_id @@ -229,23 +278,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9RI sp2_sp3_1 O C CA N 0.000 10.0 6 -9RI sp3_sp3_4 NZ C4 C5 C6 -60.000 10.0 3 -9RI sp3_sp3_128 C7 C3 C4 NZ -60.000 10.0 3 -9RI sp3_sp3_10 C4 C5 C6 C7 -60.000 10.0 3 -9RI sp3_sp3_19 C2 C1 C6 C7 60.000 10.0 3 -9RI sp3_sp3_46 C5 C6 C7 C3 60.000 10.0 3 -9RI sp3_sp3_28 C6 C1 C2 C3 -60.000 10.0 3 -9RI sp3_sp3_55 C4 C3 C7 C6 -60.000 10.0 3 -9RI sp3_sp3_37 C1 C2 C3 C7 60.000 10.0 3 -9RI sp3_sp3_73 N CA CB CG 180.000 10.0 3 -9RI sp3_sp3_64 C CA N H 180.000 10.0 3 -9RI sp3_sp3_82 CA CB CG CD 180.000 10.0 3 -9RI sp3_sp3_91 CE CD CG CB 180.000 10.0 3 -9RI sp3_sp3_100 CG CD CE NZ 180.000 10.0 3 -9RI sp3_sp3_115 CD CE NZ CM 180.000 10.0 3 -9RI sp3_sp3_121 C5 C4 NZ CM 180.000 10.0 3 -9RI sp3_sp3_109 H15 CM NZ CE 180.000 10.0 3 +9RI sp2_sp3_1 O C CA N 0.000 20.0 6 +9RI sp3_sp3_1 NZ C4 C5 C6 -60.000 10.0 3 +9RI sp3_sp3_2 C7 C3 C4 NZ -60.000 10.0 3 +9RI sp3_sp3_3 C4 C5 C6 C7 -60.000 10.0 3 +9RI sp3_sp3_4 C2 C1 C6 C5 60.000 10.0 3 +9RI sp3_sp3_5 C5 C6 C7 C3 60.000 10.0 3 +9RI sp3_sp3_6 C6 C1 C2 C3 -60.000 10.0 3 +9RI sp3_sp3_7 C4 C3 C7 C6 -60.000 10.0 3 +9RI sp3_sp3_8 C1 C2 C3 C4 60.000 10.0 3 +9RI sp3_sp3_9 N CA CB CG 180.000 10.0 3 +9RI sp3_sp3_10 C CA N H 180.000 10.0 3 +9RI sp3_sp3_11 CA CB CG CD 180.000 10.0 3 +9RI sp3_sp3_12 CE CD CG CB 180.000 10.0 3 +9RI sp3_sp3_13 CG CD CE NZ 180.000 10.0 3 +9RI sp3_sp3_14 CD CE NZ CM -60.000 10.0 3 +9RI sp3_sp3_15 C5 C4 NZ CE -60.000 10.0 3 +9RI sp3_sp3_16 H15 CM NZ CE 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -256,10 +305,10 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 9RI chir_1 CA N C CB positive -9RI chir_2 NZ C4 CE CM positive -9RI chir_3 C4 NZ C3 C5 positive -9RI chir_4 C6 C5 C7 C1 negative -9RI chir_5 C3 C4 C7 C2 positive +9RI chir_2 C4 NZ C3 C5 positive +9RI chir_3 C6 C5 C7 C1 positive +9RI chir_4 C3 C4 C7 C2 negative +9RI chir_5 NZ C4 CE CM both loop_ _chem_comp_plane_atom.comp_id @@ -271,33 +320,48 @@ _chem_comp_plane_atom.dist_esd 9RI plan-1 O 0.020 9RI 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 +9RI ring-1 C4 NO +9RI ring-1 C5 NO +9RI ring-1 C6 NO +9RI ring-1 C1 NO +9RI ring-1 C3 NO +9RI ring-1 C2 NO +9RI ring-2 C4 NO +9RI ring-2 C5 NO +9RI ring-2 C6 NO +9RI ring-2 C7 NO +9RI ring-2 C3 NO +9RI ring-3 C6 NO +9RI ring-3 C1 NO +9RI ring-3 C7 NO +9RI ring-3 C3 NO +9RI 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 -9RI SMILES ACDLabs 12.01 CN(CCCCC(N)C(=O)O)C1CC2CCC1C2 -9RI InChI InChI 1.03 InChI=1S/C14H26N2O2/c1-16(7-3-2-4-12(15)14(17)18)13-9-10-5-6-11(13)8-10/h10-13H,2-9,15H2,1H3,(H,17,18)/t10-,11+,12+,13+/m1/s1 -9RI InChIKey InChI 1.03 MTHLDISTJBLADT-VOAKCMCISA-N -9RI SMILES_CANONICAL CACTVS 3.385 CN(CCCC[C@H](N)C(O)=O)[C@H]1C[C@@H]2CC[C@H]1C2 -9RI SMILES CACTVS 3.385 CN(CCCC[CH](N)C(O)=O)[CH]1C[CH]2CC[CH]1C2 -9RI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CCCC[C@@H](C(=O)O)N)[C@H]1C[C@@H]2CC[C@H]1C2 -9RI SMILES "OpenEye OEToolkits" 2.0.7 CN(CCCCC(C(=O)O)N)C1CC2CCC1C2 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9RI acedrg 243 "dictionary generator" -9RI acedrg_database 11 "data source" -9RI rdkit 2017.03.2 "Chemoinformatics tool" -9RI refmac5 5.8.0238 "optimization tool" +9RI SMILES ACDLabs 12.01 "CN(CCCCC(N)C(=O)O)C1CC2CCC1C2" +9RI InChI InChI 1.06 "InChI=1S/C14H26N2O2/c1-16(7-3-2-4-12(15)14(17)18)13-9-10-5-6-11(13)8-10/h10-13H,2-9,15H2,1H3,(H,17,18)/t10-,11+,12-,13-/m0/s1" +9RI InChIKey InChI 1.06 MTHLDISTJBLADT-RNJOBUHISA-N +9RI SMILES_CANONICAL CACTVS 3.385 "CN(CCCC[C@H](N)C(O)=O)[C@H]1C[C@H]2CC[C@@H]1C2" +9RI SMILES CACTVS 3.385 "CN(CCCC[CH](N)C(O)=O)[CH]1C[CH]2CC[CH]1C2" +9RI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCCC[C@@H](C(=O)O)N)[C@H]1C[C@H]2CC[C@@H]1C2" +9RI SMILES "OpenEye OEToolkits" 2.0.7 "CN(CCCCC(C(=O)O)N)C1CC2CCC1C2" loop_ -_chem_comp_alias.comp_id -_chem_comp_alias.group -_chem_comp_alias.atom_id -_chem_comp_alias.atom_id_standard -9RI peptide H7 H3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9RI acedrg 314 "dictionary generator" +9RI acedrg_database 12 "data source" +9RI rdkit 2023.03.3 "Chemoinformatics tool" +9RI servalcat 0.4.102 'optimization tool' diff --git a/9/9YP.cif b/9/9YP.cif index 3a15433b28..96a1aedb5d 100644 --- a/9/9YP.cif +++ b/9/9YP.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 -9YP 9YP "{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid" NON-POLYMER 45 28 . -# +9YP 9YP "{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid" NON-POLYMER 45 28 . + data_comp_9YP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9YP OAE O OP -1 -2.205 28.551 81.220 -9YP PBA P P 0 -1.244 29.106 82.217 -9YP OAF O O 0 0.047 28.359 82.206 -9YP OAC O OP -1 -1.839 29.144 83.584 -9YP CAL C CH2 0 -0.902 30.816 81.748 -9YP CAK C CH2 0 0.009 30.930 80.549 -9YP OAS O O2 0 -0.677 30.415 79.412 -9YP CAM C CH2 0 0.023 30.586 78.189 -9YP CAY C CH1 0 -0.786 29.981 77.052 -9YP CAN C CH2 0 0.086 29.819 75.815 -9YP OAT O O2 0 0.498 31.094 75.345 -9YP CAO C CH2 0 1.284 31.041 74.165 -9YP PBB P P 0 1.749 32.720 73.663 -9YP OAG O OP -1 2.571 33.294 74.767 -9YP OAH O O 0 2.529 32.598 72.399 -9YP OAD O OP -1 0.484 33.482 73.462 -9YP CAP C CH2 0 -2.054 30.790 76.775 -9YP NAZ N NR5 0 -2.904 30.220 75.725 -9YP CAW C CR56 0 -3.627 29.054 75.792 -9YP CAJ N NRD6 0 -3.679 28.216 76.859 -9YP CAU C CR6 0 -4.465 27.156 76.638 -9YP NAA N NH2 0 -4.621 26.233 77.599 -9YP NAR N NR6 0 -5.141 26.950 75.455 -9YP CAV C CR6 0 -5.100 27.802 74.343 -9YP OAB O O 0 -5.746 27.527 73.322 -9YP CAX C CR56 0 -4.266 28.929 74.573 -9YP NAQ N NRD5 0 -3.947 30.004 73.753 -9YP CAI C CR15 0 -3.141 30.730 74.489 -9YP H3 H H 0 -0.487 31.285 82.501 -9YP H4 H H 0 -1.744 31.274 81.544 -9YP H5 H H 0 0.839 30.423 80.687 -9YP H6 H H 0 0.254 31.868 80.388 -9YP H7 H H 0 0.898 30.147 78.242 -9YP H8 H H 0 0.167 31.541 78.017 -9YP H9 H H 0 -1.066 29.076 77.337 -9YP H10 H H 0 -0.415 29.353 75.113 -9YP H11 H H 0 0.876 29.281 76.037 -9YP H12 H H 0 0.775 30.622 73.440 -9YP H13 H H 0 2.098 30.521 74.327 -9YP H16 H H 0 -1.800 31.698 76.516 -9YP H17 H H 0 -2.575 30.849 77.599 -9YP H18 H H 0 -3.989 26.112 78.196 -9YP H19 H H 0 -5.355 25.754 77.632 -9YP H20 H H 0 -5.651 26.215 75.378 -9YP H21 H H 0 -2.755 31.542 74.188 +9YP OAE O1 O OP -1 3.660 -2.626 3.617 +9YP PBA P1 P P 0 4.193 -2.838 2.206 +9YP OAF O2 O O 0 5.712 -2.740 2.159 +9YP OAC O3 O OP -1 3.695 -4.147 1.608 +9YP CAL C1 C CH2 0 3.534 -1.485 1.171 +9YP CAK C2 C CH2 0 2.025 -1.482 1.135 +9YP OAS O4 O O2 0 1.589 -0.186 0.708 +9YP CAM C3 C CH2 0 0.203 0.132 0.818 +9YP CAY C4 C CH1 0 -0.158 1.253 -0.163 +9YP CAN C5 C CH2 0 0.289 2.615 0.375 +9YP OAT O5 O O2 0 0.351 3.569 -0.688 +9YP CAO C6 C CH2 0 0.722 4.922 -0.422 +9YP PBB P2 P P 0 2.465 5.181 -0.906 +9YP OAG O6 O OP -1 2.916 6.475 -0.244 +9YP OAH O7 O O 0 2.489 5.290 -2.424 +9YP OAD O8 O OP -1 3.275 3.990 -0.417 +9YP CAP C7 C CH2 0 -1.646 1.241 -0.606 +9YP NAZ N1 N NR5 0 -2.017 0.081 -1.422 +9YP CAW C8 C CR56 0 -2.617 -1.077 -0.988 +9YP NAJ N2 N NRD6 0 -2.969 -1.364 0.286 +9YP CAU C9 C CR6 0 -3.525 -2.568 0.404 +9YP NAA N3 N NH2 0 -3.931 -2.997 1.614 +9YP NAR N4 N NR16 0 -3.714 -3.418 -0.662 +9YP CAV C10 C CR6 0 -3.360 -3.148 -1.983 +9YP OAB O9 O O 0 -3.575 -3.989 -2.869 +9YP CAX C11 C CR56 0 -2.765 -1.868 -2.116 +9YP NAQ N5 N NRD5 0 -2.274 -1.216 -3.241 +9YP CAI C12 C CR15 0 -1.846 -0.070 -2.773 +9YP H3 H3 H H 0 3.847 -0.623 1.524 +9YP H4 H4 H H 0 3.874 -1.581 0.254 +9YP H5 H5 H H 0 1.695 -2.167 0.512 +9YP H6 H6 H H 0 1.669 -1.683 2.030 +9YP H7 H7 H H 0 -0.333 -0.662 0.623 +9YP H8 H8 H H 0 -0.000 0.412 1.735 +9YP H9 H9 H H 0 0.365 1.089 -0.985 +9YP H10 H10 H H 0 -0.341 2.922 1.062 +9YP H11 H11 H H 0 1.176 2.534 0.789 +9YP H12 H12 H H 0 0.160 5.548 -0.926 +9YP H13 H13 H H 0 0.616 5.157 0.527 +9YP H16 H16 H H 0 -2.214 1.264 0.189 +9YP H17 H17 H H 0 -1.829 2.049 -1.125 +9YP H18 H18 H H 0 -3.825 -2.479 2.314 +9YP H19 H19 H H 0 -4.299 -3.788 1.716 +9YP H20 H20 H H 0 -4.095 -4.211 -0.506 +9YP H21 H21 H H 0 -1.451 0.596 -3.315 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9YP OAE O(PCOO) +9YP PBA P(CCHH)(O)3 +9YP OAF O(PCOO) +9YP OAC O(PCOO) +9YP CAL C(CHHO)(PO3)(H)2 +9YP CAK C(CHHP)(OC)(H)2 +9YP OAS O(CCHH)2 +9YP CAM C(CCCH)(OC)(H)2 +9YP CAY C(CN[5a]HH)(CHHO)2(H) +9YP CAN C(CCCH)(OC)(H)2 +9YP OAT O(CCHH)(CHHP) +9YP CAO C(PO3)(OC)(H)2 +9YP PBB P(CHHO)(O)3 +9YP OAG O(PCOO) +9YP OAH O(PCOO) +9YP OAD O(PCOO) +9YP CAP C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2 +9YP NAZ N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>} +9YP CAW C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<1>,2|N<3>} +9YP NAJ N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +9YP CAU C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +9YP NAA N(C[6a]N[6a]2)(H)2 +9YP NAR N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +9YP CAV 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>} +9YP OAB O(C[6a]C[5a,6a]N[6a]) +9YP CAX C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +9YP NAQ N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +9YP CAI C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +9YP H3 H(CCHP) +9YP H4 H(CCHP) +9YP H5 H(CCHO) +9YP H6 H(CCHO) +9YP H7 H(CCHO) +9YP H8 H(CCHO) +9YP H9 H(CC3) +9YP H10 H(CCHO) +9YP H11 H(CCHO) +9YP H12 H(CHOP) +9YP H13 H(CHOP) +9YP H16 H(CN[5a]CH) +9YP H17 H(CN[5a]CH) +9YP H18 H(NC[6a]H) +9YP H19 H(NC[6a]H) +9YP H20 H(N[6a]C[6a]2) +9YP 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 -9YP CAV OAB DOUBLE n 1.239 0.0100 1.239 0.0100 -9YP PBB OAH DOUBLE n 1.492 0.0200 1.492 0.0200 -9YP NAQ CAI DOUBLE y 1.310 0.0100 1.310 0.0100 -9YP CAX NAQ SINGLE y 1.390 0.0100 1.390 0.0100 -9YP PBB OAD SINGLE n 1.492 0.0200 1.492 0.0200 -9YP CAV CAX SINGLE y 1.417 0.0103 1.417 0.0103 -9YP NAR CAV SINGLE y 1.396 0.0107 1.396 0.0107 -9YP CAO PBB SINGLE n 1.813 0.0200 1.813 0.0200 -9YP PBB OAG SINGLE n 1.492 0.0200 1.492 0.0200 -9YP NAZ CAI SINGLE y 1.355 0.0153 1.355 0.0153 -9YP CAW CAX DOUBLE y 1.380 0.0100 1.380 0.0100 -9YP OAT CAO SINGLE n 1.418 0.0200 1.418 0.0200 -9YP CAU NAR SINGLE y 1.374 0.0100 1.374 0.0100 -9YP NAZ CAW SINGLE y 1.373 0.0100 1.373 0.0100 -9YP CAP NAZ SINGLE n 1.466 0.0100 1.466 0.0100 -9YP CAW CAJ SINGLE y 1.355 0.0100 1.355 0.0100 -9YP CAN OAT SINGLE n 1.417 0.0200 1.417 0.0200 -9YP CAY CAN SINGLE n 1.520 0.0100 1.520 0.0100 -9YP CAJ CAU DOUBLE y 1.333 0.0104 1.333 0.0104 -9YP CAU NAA SINGLE n 1.340 0.0101 1.340 0.0101 -9YP CAY CAP SINGLE n 1.526 0.0110 1.526 0.0110 -9YP CAM CAY SINGLE n 1.520 0.0100 1.520 0.0100 -9YP OAS CAM SINGLE n 1.419 0.0100 1.419 0.0100 -9YP CAK OAS SINGLE n 1.424 0.0100 1.424 0.0100 -9YP CAL CAK SINGLE n 1.508 0.0200 1.508 0.0200 -9YP PBA OAF DOUBLE n 1.492 0.0200 1.492 0.0200 -9YP PBA CAL SINGLE n 1.803 0.0200 1.803 0.0200 -9YP OAE PBA SINGLE n 1.492 0.0200 1.492 0.0200 -9YP PBA OAC SINGLE n 1.492 0.0200 1.492 0.0200 -9YP CAL H3 SINGLE n 1.089 0.0100 0.980 0.0122 -9YP CAL H4 SINGLE n 1.089 0.0100 0.980 0.0122 -9YP CAK H5 SINGLE n 1.089 0.0100 0.982 0.0200 -9YP CAK H6 SINGLE n 1.089 0.0100 0.982 0.0200 -9YP CAM H7 SINGLE n 1.089 0.0100 0.981 0.0174 -9YP CAM H8 SINGLE n 1.089 0.0100 0.981 0.0174 -9YP CAY H9 SINGLE n 1.089 0.0100 0.989 0.0162 -9YP CAN H10 SINGLE n 1.089 0.0100 0.981 0.0174 -9YP CAN H11 SINGLE n 1.089 0.0100 0.981 0.0174 -9YP CAO H12 SINGLE n 1.089 0.0100 0.980 0.0118 -9YP CAO H13 SINGLE n 1.089 0.0100 0.980 0.0118 -9YP CAP H16 SINGLE n 1.089 0.0100 0.978 0.0180 -9YP CAP H17 SINGLE n 1.089 0.0100 0.978 0.0180 -9YP NAA H18 SINGLE n 1.016 0.0100 0.877 0.0200 -9YP NAA H19 SINGLE n 1.016 0.0100 0.877 0.0200 -9YP NAR H20 SINGLE n 1.016 0.0100 0.897 0.0200 -9YP CAI H21 SINGLE n 1.082 0.0130 0.948 0.0200 +9YP CAV OAB DOUBLE n 1.240 0.0104 1.240 0.0104 +9YP PBB OAH DOUBLE n 1.523 0.0140 1.523 0.0140 +9YP NAQ CAI DOUBLE y 1.310 0.0100 1.310 0.0100 +9YP CAX NAQ SINGLE y 1.390 0.0100 1.390 0.0100 +9YP PBB OAD SINGLE n 1.523 0.0140 1.523 0.0140 +9YP CAV CAX SINGLE y 1.418 0.0111 1.418 0.0111 +9YP NAR CAV SINGLE y 1.394 0.0120 1.394 0.0120 +9YP CAO PBB SINGLE n 1.825 0.0200 1.825 0.0200 +9YP PBB OAG SINGLE n 1.523 0.0140 1.523 0.0140 +9YP NAZ CAI SINGLE y 1.369 0.0100 1.369 0.0100 +9YP CAW CAX DOUBLE y 1.385 0.0100 1.385 0.0100 +9YP OAT CAO SINGLE n 1.419 0.0135 1.419 0.0135 +9YP CAU NAR SINGLE y 1.374 0.0124 1.374 0.0124 +9YP NAZ CAW SINGLE y 1.372 0.0100 1.372 0.0100 +9YP CAP NAZ SINGLE n 1.463 0.0100 1.463 0.0100 +9YP CAW NAJ SINGLE y 1.352 0.0122 1.352 0.0122 +9YP CAN OAT SINGLE n 1.424 0.0108 1.424 0.0108 +9YP CAY CAN SINGLE n 1.516 0.0140 1.516 0.0140 +9YP NAJ CAU DOUBLE y 1.331 0.0119 1.331 0.0119 +9YP CAU NAA SINGLE n 1.341 0.0143 1.341 0.0143 +9YP CAY CAP SINGLE n 1.518 0.0200 1.518 0.0200 +9YP CAM CAY SINGLE n 1.516 0.0140 1.516 0.0140 +9YP OAS CAM SINGLE n 1.422 0.0100 1.422 0.0100 +9YP CAK OAS SINGLE n 1.427 0.0107 1.427 0.0107 +9YP CAL CAK SINGLE n 1.510 0.0200 1.510 0.0200 +9YP PBA OAF DOUBLE n 1.523 0.0140 1.523 0.0140 +9YP PBA CAL SINGLE n 1.826 0.0200 1.826 0.0200 +9YP OAE PBA SINGLE n 1.523 0.0140 1.523 0.0140 +9YP PBA OAC SINGLE n 1.523 0.0140 1.523 0.0140 +9YP CAL H3 SINGLE n 1.092 0.0100 0.983 0.0100 +9YP CAL H4 SINGLE n 1.092 0.0100 0.983 0.0100 +9YP CAK H5 SINGLE n 1.092 0.0100 0.983 0.0114 +9YP CAK H6 SINGLE n 1.092 0.0100 0.983 0.0114 +9YP CAM H7 SINGLE n 1.092 0.0100 0.978 0.0200 +9YP CAM H8 SINGLE n 1.092 0.0100 0.978 0.0200 +9YP CAY H9 SINGLE n 1.092 0.0100 0.988 0.0200 +9YP CAN H10 SINGLE n 1.092 0.0100 0.978 0.0200 +9YP CAN H11 SINGLE n 1.092 0.0100 0.978 0.0200 +9YP CAO H12 SINGLE n 1.092 0.0100 0.981 0.0174 +9YP CAO H13 SINGLE n 1.092 0.0100 0.981 0.0174 +9YP CAP H16 SINGLE n 1.092 0.0100 0.977 0.0126 +9YP CAP H17 SINGLE n 1.092 0.0100 0.977 0.0126 +9YP NAA H18 SINGLE n 1.013 0.0120 0.877 0.0200 +9YP NAA H19 SINGLE n 1.013 0.0120 0.877 0.0200 +9YP NAR H20 SINGLE n 1.013 0.0120 0.894 0.0200 +9YP CAI H21 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,88 +180,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9YP OAF PBA CAL 108.625 3.00 -9YP OAF PBA OAE 111.786 1.50 -9YP OAF PBA OAC 111.786 1.50 -9YP CAL PBA OAE 108.625 3.00 -9YP CAL PBA OAC 108.625 3.00 -9YP OAE PBA OAC 111.786 1.50 -9YP CAK CAL PBA 111.410 2.87 -9YP CAK CAL H3 108.552 1.50 -9YP CAK CAL H4 108.552 1.50 -9YP PBA CAL H3 109.545 1.50 -9YP PBA CAL H4 109.545 1.50 -9YP H3 CAL H4 107.498 1.50 -9YP OAS CAK CAL 109.379 2.50 -9YP OAS CAK H5 109.837 1.50 -9YP OAS CAK H6 109.837 1.50 -9YP CAL CAK H5 111.612 1.91 -9YP CAL CAK H6 111.612 1.91 -9YP H5 CAK H6 108.281 1.50 -9YP CAM OAS CAK 113.198 3.00 -9YP CAY CAM OAS 109.310 1.52 -9YP CAY CAM H7 109.651 1.50 -9YP CAY CAM H8 109.651 1.50 -9YP OAS CAM H7 109.927 1.50 -9YP OAS CAM H8 109.927 1.50 -9YP H7 CAM H8 108.408 1.50 -9YP CAN CAY CAP 111.735 1.81 -9YP CAN CAY CAM 110.474 2.08 -9YP CAN CAY H9 107.777 1.50 -9YP CAP CAY CAM 111.735 1.81 -9YP CAP CAY H9 107.954 1.50 -9YP CAM CAY H9 107.777 1.50 -9YP OAT CAN CAY 109.310 1.52 -9YP OAT CAN H10 109.668 1.50 -9YP OAT CAN H11 109.668 1.50 -9YP CAY CAN H10 109.651 1.50 -9YP CAY CAN H11 109.651 1.50 -9YP H10 CAN H11 108.408 1.50 -9YP CAO OAT CAN 113.200 3.00 -9YP PBB CAO OAT 108.256 2.94 -9YP PBB CAO H12 108.528 1.50 -9YP PBB CAO H13 108.528 1.50 -9YP OAT CAO H12 109.680 1.50 -9YP OAT CAO H13 109.680 1.50 -9YP H12 CAO H13 108.552 1.71 -9YP OAH PBB OAD 112.502 1.50 -9YP OAH PBB CAO 110.326 3.00 -9YP OAH PBB OAG 112.502 1.50 -9YP OAD PBB CAO 110.326 3.00 -9YP OAD PBB OAG 112.502 1.50 -9YP CAO PBB OAG 110.326 3.00 -9YP NAZ CAP CAY 113.448 1.50 -9YP NAZ CAP H16 108.820 1.50 -9YP NAZ CAP H17 108.820 1.50 -9YP CAY CAP H16 108.770 1.50 -9YP CAY CAP H17 108.770 1.50 -9YP H16 CAP H17 107.954 1.50 -9YP CAI NAZ CAW 105.559 1.50 -9YP CAI NAZ CAP 127.509 1.50 -9YP CAW NAZ CAP 126.932 1.50 -9YP CAX CAW NAZ 106.197 1.50 -9YP CAX CAW CAJ 128.446 1.50 -9YP NAZ CAW CAJ 125.356 1.50 -9YP CAW CAJ CAU 112.093 1.50 -9YP NAR CAU CAJ 123.612 1.50 -9YP NAR CAU NAA 116.575 1.50 -9YP CAJ CAU NAA 119.821 1.50 -9YP CAU NAA H18 119.868 1.50 -9YP CAU NAA H19 119.868 1.50 -9YP H18 NAA H19 120.263 1.96 -9YP CAV NAR CAU 125.374 1.50 -9YP CAV NAR H20 116.964 2.44 -9YP CAU NAR H20 117.663 2.71 -9YP OAB CAV CAX 128.236 1.50 -9YP OAB CAV NAR 120.380 1.50 -9YP CAX CAV NAR 111.384 1.50 -9YP NAQ CAX CAV 130.457 1.50 -9YP NAQ CAX CAW 110.461 1.50 -9YP CAV CAX CAW 119.083 1.50 -9YP CAI NAQ CAX 103.896 1.50 -9YP NAQ CAI NAZ 113.887 1.50 -9YP NAQ CAI H21 123.322 1.50 -9YP NAZ CAI H21 122.791 1.50 +9YP OAF PBA CAL 107.248 1.50 +9YP OAF PBA OAE 111.696 1.50 +9YP OAF PBA OAC 111.696 1.50 +9YP CAL PBA OAE 107.248 1.50 +9YP CAL PBA OAC 107.248 1.50 +9YP OAE PBA OAC 111.696 1.50 +9YP CAK CAL PBA 111.429 3.00 +9YP CAK CAL H3 108.475 1.50 +9YP CAK CAL H4 108.475 1.50 +9YP PBA CAL H3 108.935 1.50 +9YP PBA CAL H4 108.935 1.50 +9YP H3 CAL H4 107.630 1.50 +9YP OAS CAK CAL 107.872 1.50 +9YP OAS CAK H5 109.801 1.50 +9YP OAS CAK H6 109.801 1.50 +9YP CAL CAK H5 111.058 3.00 +9YP CAL CAK H6 111.058 3.00 +9YP H5 CAK H6 108.273 2.46 +9YP CAM OAS CAK 113.390 3.00 +9YP CAY CAM OAS 109.612 1.50 +9YP CAY CAM H7 109.614 1.50 +9YP CAY CAM H8 109.614 1.50 +9YP OAS CAM H7 109.875 1.50 +9YP OAS CAM H8 109.875 1.50 +9YP H7 CAM H8 108.344 1.50 +9YP CAN CAY CAP 111.828 3.00 +9YP CAN CAY CAM 110.630 2.72 +9YP CAN CAY H9 107.510 1.60 +9YP CAP CAY CAM 111.828 3.00 +9YP CAP CAY H9 107.606 2.29 +9YP CAM CAY H9 107.510 1.60 +9YP OAT CAN CAY 109.612 1.50 +9YP OAT CAN H10 109.631 1.50 +9YP OAT CAN H11 109.631 1.50 +9YP CAY CAN H10 109.614 1.50 +9YP CAY CAN H11 109.614 1.50 +9YP H10 CAN H11 108.344 1.50 +9YP CAO OAT CAN 113.396 3.00 +9YP PBB CAO OAT 107.399 3.00 +9YP PBB CAO H12 108.573 2.05 +9YP PBB CAO H13 108.573 2.05 +9YP OAT CAO H12 111.116 1.54 +9YP OAT CAO H13 111.116 1.54 +9YP H12 CAO H13 106.295 3.00 +9YP OAH PBB OAD 112.343 1.70 +9YP OAH PBB CAO 110.433 3.00 +9YP OAH PBB OAG 112.343 1.70 +9YP OAD PBB CAO 110.433 3.00 +9YP OAD PBB OAG 112.343 1.70 +9YP CAO PBB OAG 110.433 3.00 +9YP NAZ CAP CAY 113.078 1.50 +9YP NAZ CAP H16 108.839 1.50 +9YP NAZ CAP H17 108.839 1.50 +9YP CAY CAP H16 108.795 1.50 +9YP CAY CAP H17 108.795 1.50 +9YP H16 CAP H17 108.067 1.50 +9YP CAI NAZ CAW 105.886 1.50 +9YP CAI NAZ CAP 127.574 1.55 +9YP CAW NAZ CAP 126.540 2.15 +9YP CAX CAW NAZ 105.423 1.50 +9YP CAX CAW NAJ 128.329 1.50 +9YP NAZ CAW NAJ 126.248 1.50 +9YP CAW NAJ CAU 112.218 1.50 +9YP NAR CAU NAJ 123.578 1.50 +9YP NAR CAU NAA 116.637 1.50 +9YP NAJ CAU NAA 119.785 1.50 +9YP CAU NAA H18 119.712 3.00 +9YP CAU NAA H19 119.712 3.00 +9YP H18 NAA H19 120.576 3.00 +9YP CAV NAR CAU 125.492 1.50 +9YP CAV NAR H20 117.140 2.45 +9YP CAU NAR H20 117.367 2.97 +9YP OAB CAV CAX 128.217 1.50 +9YP OAB CAV NAR 120.228 1.50 +9YP CAX CAV NAR 111.554 1.50 +9YP NAQ CAX CAV 130.417 1.50 +9YP NAQ CAX CAW 110.754 1.60 +9YP CAV CAX CAW 118.828 1.50 +9YP CAI NAQ CAX 103.875 1.50 +9YP NAQ CAI NAZ 114.064 1.50 +9YP NAQ CAI H21 123.236 1.50 +9YP NAZ CAI H21 122.698 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,28 +273,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9YP sp3_sp3_10 PBB CAO OAT CAN 180.000 10.0 3 -9YP sp3_sp3_3 OAT CAO PBB OAH 60.000 10.0 3 -9YP sp2_sp3_2 CAI NAZ CAP CAY -90.000 10.0 6 -9YP const_28 CAX CAW NAZ CAP 180.000 10.0 2 -9YP const_sp2_sp2_2 NAQ CAI NAZ CAP 180.000 5.0 2 -9YP const_31 CAU CAJ CAW CAX 0.000 10.0 2 -9YP const_sp2_sp2_9 NAZ CAW CAX NAQ 0.000 5.0 2 -9YP const_26 CAW CAJ CAU NAA 180.000 10.0 2 -9YP sp3_sp3_60 CAK CAL PBA OAF 60.000 10.0 3 -9YP sp2_sp2_1 NAR CAU NAA H18 180.000 5.0 2 -9YP const_23 NAA CAU NAR CAV 180.000 10.0 2 -9YP const_19 OAB CAV NAR CAU 180.000 10.0 2 -9YP const_16 OAB CAV CAX NAQ 0.000 10.0 2 -9YP const_sp2_sp2_8 CAV CAX NAQ CAI 180.000 5.0 2 -9YP const_sp2_sp2_5 NAZ CAI NAQ CAX 0.000 5.0 2 -9YP sp3_sp3_49 OAS CAK CAL PBA 180.000 10.0 3 -9YP sp3_sp3_46 CAL CAK OAS CAM 180.000 10.0 3 -9YP sp3_sp3_43 CAY CAM OAS CAK 180.000 10.0 3 -9YP sp3_sp3_34 OAS CAM CAY CAN 180.000 10.0 3 -9YP sp3_sp3_25 NAZ CAP CAY CAN 180.000 10.0 3 -9YP sp3_sp3_16 OAT CAN CAY CAP 180.000 10.0 3 -9YP sp3_sp3_13 CAY CAN OAT CAO 180.000 10.0 3 +9YP sp3_sp3_1 PBB CAO OAT CAN 180.000 10.0 3 +9YP sp3_sp3_2 OAT CAO PBB OAH 60.000 10.0 3 +9YP sp2_sp3_1 CAI NAZ CAP CAY -90.000 20.0 6 +9YP const_0 CAX CAW NAZ CAP 180.000 0.0 1 +9YP const_1 NAQ CAI NAZ CAP 180.000 0.0 1 +9YP const_2 CAX CAW NAJ CAU 0.000 0.0 1 +9YP const_3 NAZ CAW CAX NAQ 0.000 0.0 1 +9YP const_4 NAA CAU NAJ CAW 180.000 0.0 1 +9YP sp3_sp3_3 CAK CAL PBA OAF 60.000 10.0 3 +9YP sp2_sp2_1 NAR CAU NAA H18 180.000 5.0 2 +9YP const_5 NAA CAU NAR CAV 180.000 0.0 1 +9YP const_6 OAB CAV NAR CAU 180.000 0.0 1 +9YP const_7 OAB CAV CAX NAQ 0.000 0.0 1 +9YP const_8 CAV CAX NAQ CAI 180.000 0.0 1 +9YP const_9 NAZ CAI NAQ CAX 0.000 0.0 1 +9YP sp3_sp3_4 OAS CAK CAL PBA 180.000 10.0 3 +9YP sp3_sp3_5 CAL CAK OAS CAM 180.000 10.0 3 +9YP sp3_sp3_6 CAY CAM OAS CAK 180.000 10.0 3 +9YP sp3_sp3_7 OAS CAM CAY CAN 180.000 10.0 3 +9YP sp3_sp3_8 NAZ CAP CAY CAN 180.000 10.0 3 +9YP sp3_sp3_9 OAT CAN CAY CAP 180.000 10.0 3 +9YP sp3_sp3_10 CAY CAN OAT CAO 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,51 +304,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9YP chir_1 PBA OAE OAC OAF both -9YP chir_2 CAY CAN CAM CAP negative -9YP chir_3 PBB OAD OAG OAH both +9YP chir_1 CAY CAN CAM CAP negative +9YP chir_2 PBA OAE OAC OAF both +9YP chir_3 PBB OAD OAG OAH both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9YP plan-1 CAI 0.020 -9YP plan-1 CAJ 0.020 -9YP plan-1 CAP 0.020 -9YP plan-1 CAU 0.020 -9YP plan-1 CAV 0.020 -9YP plan-1 CAW 0.020 -9YP plan-1 CAX 0.020 -9YP plan-1 H20 0.020 -9YP plan-1 H21 0.020 -9YP plan-1 NAA 0.020 -9YP plan-1 NAQ 0.020 -9YP plan-1 NAR 0.020 -9YP plan-1 NAZ 0.020 -9YP plan-1 OAB 0.020 -9YP plan-2 CAU 0.020 -9YP plan-2 H18 0.020 -9YP plan-2 H19 0.020 -9YP plan-2 NAA 0.020 +9YP plan-1 CAI 0.020 +9YP plan-1 CAP 0.020 +9YP plan-1 CAV 0.020 +9YP plan-1 CAW 0.020 +9YP plan-1 CAX 0.020 +9YP plan-1 H21 0.020 +9YP plan-1 NAJ 0.020 +9YP plan-1 NAQ 0.020 +9YP plan-1 NAZ 0.020 +9YP plan-2 CAU 0.020 +9YP plan-2 CAV 0.020 +9YP plan-2 CAW 0.020 +9YP plan-2 CAX 0.020 +9YP plan-2 H20 0.020 +9YP plan-2 NAA 0.020 +9YP plan-2 NAJ 0.020 +9YP plan-2 NAQ 0.020 +9YP plan-2 NAR 0.020 +9YP plan-2 NAZ 0.020 +9YP plan-2 OAB 0.020 +9YP plan-3 CAU 0.020 +9YP plan-3 H18 0.020 +9YP plan-3 H19 0.020 +9YP plan-3 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 +9YP ring-1 NAZ YES +9YP ring-1 CAW YES +9YP ring-1 CAX YES +9YP ring-1 NAQ YES +9YP ring-1 CAI YES +9YP ring-2 CAW YES +9YP ring-2 NAJ YES +9YP ring-2 CAU YES +9YP ring-2 NAR YES +9YP ring-2 CAV YES +9YP 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 -9YP SMILES ACDLabs 12.01 OP(O)(=O)CCOCC(COCP(O)(=O)O)Cn2c1N=C(N)NC(c1nc2)=O -9YP InChI InChI 1.03 InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1 -9YP InChIKey InChI 1.03 VTOAZXSSULBZBZ-MRVPVSSYSA-N -9YP SMILES_CANONICAL CACTVS 3.385 NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1 -9YP SMILES CACTVS 3.385 NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1 -9YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N -9YP SMILES "OpenEye OEToolkits" 2.0.6 c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N +9YP SMILES ACDLabs 12.01 "O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O" +9YP InChI InChI 1.06 "InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1" +9YP InChIKey InChI 1.06 VTOAZXSSULBZBZ-MRVPVSSYSA-N +9YP SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1" +9YP SMILES CACTVS 3.385 "NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1" +9YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N" +9YP SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=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 -9YP acedrg 243 "dictionary generator" -9YP acedrg_database 11 "data source" -9YP rdkit 2017.03.2 "Chemoinformatics tool" -9YP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9YP acedrg 314 "dictionary generator" +9YP acedrg_database 12 "data source" +9YP rdkit 2023.03.3 "Chemoinformatics tool" +9YP servalcat 0.4.102 'optimization tool' diff --git a/a/AS1.cif b/a/AS1.cif index 5c5a21b2f4..edd99a2120 100644 --- a/a/AS1.cif +++ b/a/AS1.cif @@ -7,102 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AS1 AS1 ARGININOSUCCINATE NON-POLYMER 37 20 . +AS1 AS1 ARGININOSUCCINATE NON-POLYMER 36 20 . data_comp_AS1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AS1 O51 O O 0 45.377 16.841 26.267 -AS1 O52 O OC -1 44.918 15.179 24.868 -AS1 C5 C C 0 45.570 16.180 25.227 -AS1 C4 C CH1 0 46.710 16.638 24.308 -AS1 N4 N NT3 1 46.478 18.052 23.898 -AS1 C3 C CH2 0 48.077 16.503 24.992 -AS1 C2 C CH2 0 48.517 15.075 25.293 -AS1 C1 C CH2 0 48.786 14.243 24.052 -AS1 N2 N NH1 0 49.401 12.954 24.361 -AS1 C C C 0 49.708 11.996 23.479 -AS1 N3 N NH2 1 49.487 12.187 22.182 -AS1 N1 N NH1 0 50.223 10.846 23.929 -AS1 CA C CH1 0 50.672 9.713 23.128 -AS1 CG C C 0 51.966 10.050 22.361 -AS1 OG2 O O 0 52.114 9.525 21.239 -AS1 OG1 O OC -1 52.777 10.823 22.910 -AS1 CB C CH2 0 50.848 8.438 23.954 -AS1 CD C C 0 51.955 8.475 24.996 -AS1 OD1 O O 0 53.076 8.030 24.677 -AS1 OD2 O OC -1 51.686 8.949 26.118 -AS1 H4 H H 0 46.702 16.081 23.497 -AS1 HN41 H H 0 46.788 18.622 24.539 -AS1 HN42 H H 0 45.588 18.209 23.772 -AS1 H43 H H 0 46.915 18.223 23.117 -AS1 H31 H H 0 48.051 17.005 25.834 -AS1 H32 H H 0 48.751 16.922 24.418 -AS1 H21 H H 0 47.829 14.628 25.829 -AS1 H22 H H 0 49.336 15.104 25.832 -AS1 H11 H H 0 49.377 14.745 23.451 -AS1 H12 H H 0 47.940 14.087 23.581 -AS1 HN2 H H 0 49.590 12.797 25.199 -AS1 HN3 H H 0 49.664 11.559 21.603 -AS1 H5 H H 0 49.168 12.951 21.897 -AS1 HN1 H H 0 50.291 10.764 24.795 -AS1 HA H H 0 49.971 9.515 22.463 -AS1 HB1 H H 0 51.033 7.694 23.345 -AS1 HB2 H H 0 50.007 8.246 24.417 +AS1 O51 O1 O O 0 5.584 0.465 -2.388 +AS1 O52 O2 O OC -1 6.017 -0.351 -0.361 +AS1 C5 C1 C C 0 5.254 -0.113 -1.328 +AS1 C4 C2 C CH1 0 3.786 -0.569 -1.208 +AS1 N4 N1 N NT3 1 3.752 -1.978 -0.722 +AS1 C3 C3 C CH2 0 2.998 0.387 -0.295 +AS1 C2 C4 C CH2 0 1.478 0.366 -0.429 +AS1 C1 C5 C CH2 0 0.717 1.319 0.490 +AS1 N2 N2 N N 0 -0.712 1.060 0.551 +AS1 C C6 C C 0 -1.719 1.705 1.122 +AS1 N3 N3 N NH2 0 -1.542 2.862 1.800 +AS1 N1 N4 N NH1 0 -2.958 1.212 1.031 +AS1 CA C7 C CH1 0 -3.443 0.018 0.348 +AS1 CG C8 C C 0 -4.887 0.259 -0.143 +AS1 OG2 O3 O O 0 -5.717 0.738 0.667 +AS1 OG1 O4 O OC -1 -5.134 -0.045 -1.332 +AS1 CB C9 C CH2 0 -3.357 -1.217 1.250 +AS1 CD C10 C C 0 -3.486 -2.501 0.448 +AS1 OD1 O5 O OC -1 -4.630 -2.972 0.276 +AS1 OD2 O6 O O 0 -2.442 -3.021 0.001 +AS1 H2 H2 H H 0 3.383 -0.549 -2.115 +AS1 H3 H3 H H 0 2.908 -2.294 -0.673 +AS1 H4 H4 H H 0 4.137 -2.045 0.091 +AS1 H H H H 0 4.210 -2.503 -1.295 +AS1 H6 H6 H H 0 3.229 0.174 0.635 +AS1 H7 H7 H H 0 3.308 1.302 -0.469 +AS1 H8 H8 H H 0 1.152 -0.543 -0.247 +AS1 H9 H9 H H 0 1.234 0.590 -1.353 +AS1 H10 H10 H H 0 0.842 2.241 0.181 +AS1 H11 H11 H H 0 1.062 1.244 1.405 +AS1 H13 H13 H H 0 -0.745 3.230 1.885 +AS1 H14 H14 H H 0 -2.230 3.275 2.173 +AS1 H5 H5 H H 0 -3.568 1.664 1.455 +AS1 H16 H16 H H 0 -2.874 -0.148 -0.443 +AS1 H18 H18 H H 0 -2.497 -1.217 1.717 +AS1 H19 H19 H H 0 -4.075 -1.182 1.916 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AS1 O51 O(CCO) +AS1 O52 O(CCO) +AS1 C5 C(CCHN)(O)2 +AS1 C4 C(CCHH)(NH3)(COO)(H) +AS1 N4 N(CCCH)(H)3 +AS1 C3 C(CCHH)(CCHN)(H)2 +AS1 C2 C(CCHH)(CHHN)(H)2 +AS1 C1 C(CCHH)(NC)(H)2 +AS1 N2 N(CCHH)(CNN) +AS1 C C(NCH)(NHH)(NC) +AS1 N3 N(CNN)(H)2 +AS1 N1 N(CCCH)(CNN)(H) +AS1 CA C(CCHH)(COO)(NCH)(H) +AS1 CG C(CCHN)(O)2 +AS1 OG2 O(CCO) +AS1 OG1 O(CCO) +AS1 CB C(CCHN)(COO)(H)2 +AS1 CD C(CCHH)(O)2 +AS1 OD1 O(CCO) +AS1 OD2 O(CCO) +AS1 H2 H(CCCN) +AS1 H3 H(NCHH) +AS1 H4 H(NCHH) +AS1 H H(NCHH) +AS1 H6 H(CCCH) +AS1 H7 H(CCCH) +AS1 H8 H(CCCH) +AS1 H9 H(CCCH) +AS1 H10 H(CCHN) +AS1 H11 H(CCHN) +AS1 H13 H(NCH) +AS1 H14 H(NCH) +AS1 H5 H(NCC) +AS1 H16 H(CCCN) +AS1 H18 H(CCCH) +AS1 H19 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 -AS1 O51 C5 DOUBLE n 1.247 0.0187 1.247 0.0187 -AS1 O52 C5 SINGLE n 1.247 0.0187 1.247 0.0187 -AS1 C5 C4 SINGLE n 1.533 0.0100 1.533 0.0100 -AS1 C4 N4 SINGLE n 1.488 0.0100 1.488 0.0100 -AS1 C4 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -AS1 C3 C2 SINGLE n 1.522 0.0100 1.522 0.0100 -AS1 C2 C1 SINGLE n 1.517 0.0143 1.517 0.0143 -AS1 C1 N2 SINGLE n 1.456 0.0136 1.456 0.0136 -AS1 N2 C SINGLE n 1.328 0.0112 1.328 0.0112 -AS1 C N3 DOUBLE n 1.322 0.0100 1.322 0.0100 -AS1 C N1 SINGLE n 1.327 0.0105 1.327 0.0105 -AS1 N1 CA SINGLE n 1.454 0.0100 1.454 0.0100 -AS1 CA CG SINGLE n 1.539 0.0100 1.539 0.0100 -AS1 CA CB SINGLE n 1.526 0.0101 1.526 0.0101 -AS1 CG OG2 DOUBLE n 1.247 0.0187 1.247 0.0187 -AS1 CG OG1 SINGLE n 1.247 0.0187 1.247 0.0187 -AS1 CB CD SINGLE n 1.519 0.0109 1.519 0.0109 -AS1 CD OD1 DOUBLE n 1.247 0.0187 1.247 0.0187 -AS1 CD OD2 SINGLE n 1.247 0.0187 1.247 0.0187 -AS1 C4 H4 SINGLE n 1.089 0.0100 0.985 0.0200 -AS1 N4 HN41 SINGLE n 1.036 0.0160 0.911 0.0200 -AS1 N4 HN42 SINGLE n 1.036 0.0160 0.911 0.0200 -AS1 N4 H43 SINGLE n 1.036 0.0160 0.911 0.0200 -AS1 C3 H31 SINGLE n 1.089 0.0100 0.980 0.0160 -AS1 C3 H32 SINGLE n 1.089 0.0100 0.980 0.0160 -AS1 C2 H21 SINGLE n 1.089 0.0100 0.981 0.0160 -AS1 C2 H22 SINGLE n 1.089 0.0100 0.981 0.0160 -AS1 C1 H11 SINGLE n 1.089 0.0100 0.981 0.0152 -AS1 C1 H12 SINGLE n 1.089 0.0100 0.981 0.0152 -AS1 N2 HN2 SINGLE n 1.016 0.0100 0.872 0.0200 -AS1 N3 HN3 SINGLE n 1.016 0.0100 0.879 0.0200 -AS1 N3 H5 SINGLE n 1.016 0.0100 0.879 0.0200 -AS1 N1 HN1 SINGLE n 1.016 0.0100 0.873 0.0200 -AS1 CA HA SINGLE n 1.089 0.0100 0.987 0.0159 -AS1 CB HB1 SINGLE n 1.089 0.0100 0.979 0.0159 -AS1 CB HB2 SINGLE n 1.089 0.0100 0.979 0.0159 +AS1 O51 C5 DOUBLE n 1.251 0.0183 1.251 0.0183 +AS1 O52 C5 SINGLE n 1.251 0.0183 1.251 0.0183 +AS1 C5 C4 SINGLE n 1.538 0.0113 1.538 0.0113 +AS1 C3 C2 SINGLE n 1.522 0.0100 1.522 0.0100 +AS1 C2 C1 SINGLE n 1.524 0.0136 1.524 0.0136 +AS1 C4 C3 SINGLE n 1.533 0.0100 1.533 0.0100 +AS1 C4 N4 SINGLE n 1.487 0.0100 1.487 0.0100 +AS1 C1 N2 SINGLE n 1.450 0.0105 1.450 0.0105 +AS1 N2 C DOUBLE n 1.299 0.0179 1.299 0.0179 +AS1 CD OD2 DOUBLE n 1.249 0.0161 1.249 0.0161 +AS1 C N1 SINGLE n 1.327 0.0100 1.327 0.0100 +AS1 N1 CA SINGLE n 1.453 0.0100 1.453 0.0100 +AS1 C N3 SINGLE n 1.328 0.0183 1.328 0.0183 +AS1 CD OD1 SINGLE n 1.249 0.0161 1.249 0.0161 +AS1 CB CD SINGLE n 1.518 0.0135 1.518 0.0135 +AS1 CA CB SINGLE n 1.529 0.0119 1.529 0.0119 +AS1 CA CG SINGLE n 1.541 0.0100 1.541 0.0100 +AS1 CG OG2 DOUBLE n 1.252 0.0173 1.252 0.0173 +AS1 CG OG1 SINGLE n 1.252 0.0173 1.252 0.0173 +AS1 C4 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +AS1 N4 H3 SINGLE n 1.018 0.0520 0.902 0.0102 +AS1 N4 H4 SINGLE n 1.018 0.0520 0.902 0.0102 +AS1 N4 H SINGLE n 1.018 0.0520 0.902 0.0102 +AS1 C3 H6 SINGLE n 1.092 0.0100 0.981 0.0141 +AS1 C3 H7 SINGLE n 1.092 0.0100 0.981 0.0141 +AS1 C2 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +AS1 C2 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +AS1 C1 H10 SINGLE n 1.092 0.0100 0.980 0.0107 +AS1 C1 H11 SINGLE n 1.092 0.0100 0.980 0.0107 +AS1 N3 H13 SINGLE n 1.013 0.0120 0.884 0.0200 +AS1 N3 H14 SINGLE n 1.013 0.0120 0.884 0.0200 +AS1 N1 H5 SINGLE n 1.013 0.0120 0.868 0.0200 +AS1 CA H16 SINGLE n 1.092 0.0100 0.988 0.0200 +AS1 CB H18 SINGLE n 1.092 0.0100 0.979 0.0125 +AS1 CB H19 SINGLE n 1.092 0.0100 0.979 0.0125 loop_ _chem_comp_angle.comp_id @@ -111,69 +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 -AS1 O51 C5 O52 125.752 1.50 -AS1 O51 C5 C4 117.124 1.50 -AS1 O52 C5 C4 117.124 1.50 -AS1 C5 C4 N4 109.241 1.50 -AS1 C5 C4 C3 111.037 2.40 -AS1 C5 C4 H4 108.824 1.50 -AS1 N4 C4 C3 110.374 1.62 -AS1 N4 C4 H4 108.487 1.50 -AS1 C3 C4 H4 108.967 1.50 -AS1 C4 N4 HN41 110.062 1.93 -AS1 C4 N4 HN42 110.062 1.93 -AS1 C4 N4 H43 110.062 1.93 -AS1 HN41 N4 HN42 109.028 2.41 -AS1 HN41 N4 H43 109.028 2.41 -AS1 HN42 N4 H43 109.028 2.41 -AS1 C4 C3 C2 114.117 1.50 -AS1 C4 C3 H31 108.549 1.50 -AS1 C4 C3 H32 108.549 1.50 -AS1 C2 C3 H31 108.775 1.50 -AS1 C2 C3 H32 108.775 1.50 -AS1 H31 C3 H32 107.844 1.50 -AS1 C3 C2 C1 112.387 3.00 -AS1 C3 C2 H21 109.262 1.50 -AS1 C3 C2 H22 109.262 1.50 -AS1 C1 C2 H21 108.956 1.50 -AS1 C1 C2 H22 108.956 1.50 -AS1 H21 C2 H22 107.927 1.57 -AS1 C2 C1 N2 112.382 2.90 -AS1 C2 C1 H11 109.197 1.51 -AS1 C2 C1 H12 109.197 1.51 -AS1 N2 C1 H11 109.183 1.50 -AS1 N2 C1 H12 109.183 1.50 -AS1 H11 C1 H12 107.877 1.50 -AS1 C1 N2 C 124.700 1.50 -AS1 C1 N2 HN2 117.853 1.50 -AS1 C N2 HN2 117.447 2.01 -AS1 N2 C N3 120.010 1.50 -AS1 N2 C N1 119.980 1.50 -AS1 N3 C N1 120.010 1.50 -AS1 C N3 HN3 119.689 1.50 -AS1 C N3 H5 119.689 1.50 -AS1 HN3 N3 H5 120.621 2.09 -AS1 C N1 CA 123.113 2.35 -AS1 C N1 HN1 118.594 2.01 -AS1 CA N1 HN1 118.293 1.50 -AS1 N1 CA CG 110.939 1.74 -AS1 N1 CA CB 112.687 1.50 -AS1 N1 CA HA 108.322 1.50 -AS1 CG CA CB 111.511 2.91 -AS1 CG CA HA 108.327 1.50 -AS1 CB CA HA 107.393 1.50 -AS1 CA CG OG2 117.249 1.61 -AS1 CA CG OG1 117.249 1.61 -AS1 OG2 CG OG1 125.502 1.50 -AS1 CA CB CD 111.511 2.91 -AS1 CA CB HB1 108.675 1.50 -AS1 CA CB HB2 108.675 1.50 -AS1 CD CB HB1 107.840 2.14 -AS1 CD CB HB2 107.840 2.14 -AS1 HB1 CB HB2 107.891 1.66 -AS1 CB CD OD1 117.986 1.50 -AS1 CB CD OD2 117.986 1.50 -AS1 OD1 CD OD2 124.027 1.50 +AS1 O51 C5 O52 125.704 1.50 +AS1 O51 C5 C4 117.148 1.60 +AS1 O52 C5 C4 117.148 1.60 +AS1 C5 C4 C3 111.059 3.00 +AS1 C5 C4 N4 109.258 1.50 +AS1 C5 C4 H2 108.774 1.79 +AS1 C3 C4 N4 110.440 2.46 +AS1 C3 C4 H2 109.080 2.33 +AS1 N4 C4 H2 108.387 1.58 +AS1 C4 N4 H3 109.990 3.00 +AS1 C4 N4 H4 109.990 3.00 +AS1 C4 N4 H 109.990 3.00 +AS1 H3 N4 H4 109.032 3.00 +AS1 H3 N4 H 109.032 3.00 +AS1 H4 N4 H 109.032 3.00 +AS1 C2 C3 C4 114.160 3.00 +AS1 C2 C3 H6 108.721 1.50 +AS1 C2 C3 H7 108.721 1.50 +AS1 C4 C3 H6 108.677 1.74 +AS1 C4 C3 H7 108.677 1.74 +AS1 H6 C3 H7 107.655 1.50 +AS1 C3 C2 C1 113.824 3.00 +AS1 C3 C2 H8 109.216 1.64 +AS1 C3 C2 H9 109.216 1.64 +AS1 C1 C2 H8 108.554 3.00 +AS1 C1 C2 H9 108.554 3.00 +AS1 H8 C2 H9 107.958 2.23 +AS1 C2 C1 N2 112.751 3.00 +AS1 C2 C1 H10 109.346 1.50 +AS1 C2 C1 H11 109.346 1.50 +AS1 N2 C1 H10 107.256 3.00 +AS1 N2 C1 H11 107.256 3.00 +AS1 H10 C1 H11 108.186 3.00 +AS1 C1 N2 C 122.478 3.00 +AS1 N2 C N1 120.965 3.00 +AS1 N2 C N3 120.277 3.00 +AS1 N1 C N3 118.758 1.50 +AS1 C N3 H13 119.707 3.00 +AS1 C N3 H14 119.707 3.00 +AS1 H13 N3 H14 120.586 3.00 +AS1 C N1 CA 125.756 3.00 +AS1 C N1 H5 117.190 3.00 +AS1 CA N1 H5 117.053 2.00 +AS1 N1 CA CB 111.753 2.29 +AS1 N1 CA CG 108.680 1.50 +AS1 N1 CA H16 108.575 1.50 +AS1 CB CA CG 110.598 3.00 +AS1 CB CA H16 107.652 1.50 +AS1 CG CA H16 108.335 1.67 +AS1 CA CG OG2 117.283 2.93 +AS1 CA CG OG1 117.283 2.93 +AS1 OG2 CG OG1 125.433 1.50 +AS1 CD CB CA 110.695 1.50 +AS1 CD CB H18 108.242 2.79 +AS1 CD CB H19 108.242 2.79 +AS1 CA CB H18 109.045 1.50 +AS1 CA CB H19 109.045 1.50 +AS1 H18 CB H19 107.976 2.66 +AS1 OD2 CD OD1 124.031 1.82 +AS1 OD2 CD CB 117.985 1.50 +AS1 OD1 CD CB 117.985 1.50 loop_ _chem_comp_tor.comp_id @@ -185,19 +223,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AS1 sp2_sp3_13 C N1 CA CG 0.000 10.0 6 -AS1 sp2_sp3_19 OG2 CG CA N1 0.000 10.0 6 -AS1 sp3_sp3_37 N1 CA CB CD 180.000 10.0 3 -AS1 sp2_sp3_26 OD1 CD CB CA 120.000 10.0 6 -AS1 sp2_sp3_1 O51 C5 C4 N4 0.000 10.0 6 -AS1 sp3_sp3_1 C5 C4 N4 HN41 180.000 10.0 3 -AS1 sp3_sp3_10 C2 C3 C4 C5 180.000 10.0 3 -AS1 sp3_sp3_19 C1 C2 C3 C4 180.000 10.0 3 -AS1 sp3_sp3_28 N2 C1 C2 C3 180.000 10.0 3 -AS1 sp2_sp3_8 C N2 C1 C2 120.000 10.0 6 -AS1 sp2_sp2_3 N3 C N2 C1 0.000 5.0 2 -AS1 sp2_sp2_5 N2 C N3 HN3 180.000 5.0 2 -AS1 sp2_sp2_9 N2 C N1 CA 180.000 5.0 2 +AS1 sp2_sp3_1 C N1 CA CB 0.000 20.0 6 +AS1 sp2_sp3_2 OG2 CG CA N1 0.000 20.0 6 +AS1 sp3_sp3_1 N1 CA CB CD 180.000 10.0 3 +AS1 sp2_sp3_3 OD2 CD CB CA 120.000 20.0 6 +AS1 sp2_sp3_4 O51 C5 C4 C3 0.000 20.0 6 +AS1 sp3_sp3_2 C5 C4 N4 H3 180.000 10.0 3 +AS1 sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +AS1 sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +AS1 sp3_sp3_5 N2 C1 C2 C3 180.000 10.0 3 +AS1 sp2_sp3_5 C N2 C1 C2 120.000 20.0 6 +AS1 sp2_sp2_1 N1 C N2 C1 180.000 5.0 2 +AS1 sp2_sp2_2 N2 C N3 H13 0.000 5.0 2 +AS1 sp2_sp2_3 N2 C N1 CA 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -208,7 +246,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign AS1 chir_1 C4 N4 C5 C3 positive -AS1 chir_2 CA N1 CG CB negative +AS1 chir_2 CA N1 CG CB positive loop_ _chem_comp_plane_atom.comp_id @@ -220,29 +258,25 @@ AS1 plan-1 C5 0.020 AS1 plan-1 O51 0.020 AS1 plan-1 O52 0.020 AS1 plan-2 C 0.020 -AS1 plan-2 C1 0.020 -AS1 plan-2 HN2 0.020 +AS1 plan-2 N1 0.020 AS1 plan-2 N2 0.020 +AS1 plan-2 N3 0.020 AS1 plan-3 C 0.020 -AS1 plan-3 N1 0.020 -AS1 plan-3 N2 0.020 +AS1 plan-3 H13 0.020 +AS1 plan-3 H14 0.020 AS1 plan-3 N3 0.020 AS1 plan-4 C 0.020 +AS1 plan-4 CA 0.020 AS1 plan-4 H5 0.020 -AS1 plan-4 HN3 0.020 -AS1 plan-4 N3 0.020 -AS1 plan-5 C 0.020 +AS1 plan-4 N1 0.020 AS1 plan-5 CA 0.020 -AS1 plan-5 HN1 0.020 -AS1 plan-5 N1 0.020 -AS1 plan-6 CA 0.020 -AS1 plan-6 CG 0.020 -AS1 plan-6 OG1 0.020 -AS1 plan-6 OG2 0.020 -AS1 plan-7 CB 0.020 -AS1 plan-7 CD 0.020 -AS1 plan-7 OD1 0.020 -AS1 plan-7 OD2 0.020 +AS1 plan-5 CG 0.020 +AS1 plan-5 OG1 0.020 +AS1 plan-5 OG2 0.020 +AS1 plan-6 CB 0.020 +AS1 plan-6 CD 0.020 +AS1 plan-6 OD1 0.020 +AS1 plan-6 OD2 0.020 loop_ _pdbx_chem_comp_descriptor.comp_id @@ -250,34 +284,31 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AS1 SMILES ACDLabs 10.04 O=C(O)C(N)CCCNC(=[N@H])NC(C(=O)O)CC(=O)O -AS1 SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCCNC(=N)N[C@H](CC(O)=O)C(O)=O)C(O)=O -AS1 SMILES CACTVS 3.341 N[CH](CCCNC(=N)N[CH](CC(O)=O)C(O)=O)C(O)=O -AS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC(CC(=O)O)C(=O)O" -AS1 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(NCCCC(C(=O)O)N)NC(CC(=O)O)C(=O)O" -AS1 InChI InChI 1.03 InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1 -AS1 InChIKey InChI 1.03 KDZOASGQNOPSCU-NTSWFWBYSA-N +AS1 InChI InChI 1.06 "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1" +AS1 InChIKey InChI 1.06 KDZOASGQNOPSCU-WDSKDSINSA-N +AS1 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCN=C(N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O" +AS1 SMILES CACTVS 3.385 "N[CH](CCCN=C(N)N[CH](CC(O)=O)C(O)=O)C(O)=O" +AS1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C[C@@H](C(=O)O)N)C/N=C(\N)/N[C@@H](CC(=O)O)C(=O)O" +AS1 SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)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 -AS1 acedrg 243 "dictionary generator" -AS1 acedrg_database 11 "data source" -AS1 rdkit 2017.03.2 "Chemoinformatics tool" -AS1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AS1 acedrg 314 "dictionary generator" +AS1 acedrg_database 12 "data source" +AS1 rdkit 2023.03.3 "Chemoinformatics tool" +AS1 servalcat 0.4.102 'optimization tool' loop_ _chem_comp_alias.comp_id _chem_comp_alias.group _chem_comp_alias.atom_id _chem_comp_alias.atom_id_standard -AS1 peptide N4 N -AS1 peptide C4 CA -AS1 peptide C5 C -AS1 peptide O51 O -AS1 peptide O52 OXT -AS1 peptide H43 H -AS1 peptide HN41 H2 -AS1 peptide HN42 H3 +AS1 peptide N4 N +AS1 peptide C4 CA +AS1 peptide C5 C +AS1 peptide O51 O +AS1 peptide O52 OXT +AS1 peptide H4 H2 diff --git a/a/AXI.cif b/a/AXI.cif index 52537e87a1..fe3bac0013 100644 --- a/a/AXI.cif +++ b/a/AXI.cif @@ -13,118 +13,170 @@ data_comp_AXI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AXI O81 O O 0 25.267 24.618 37.638 -AXI C80 C C 0 25.403 23.394 37.657 -AXI N82 N NH1 0 26.321 22.770 36.915 -AXI C88 C CH3 0 27.242 23.488 36.050 -AXI C23 C CR6 0 24.548 22.542 38.548 -AXI C22 C CR16 0 25.175 21.856 39.589 -AXI C21 C CR16 0 24.456 21.053 40.449 -AXI C20 C CR16 0 23.092 20.919 40.286 -AXI C18 C CR6 0 23.166 22.395 38.377 -AXI C19 C CR16 0 22.449 21.588 39.262 -AXI S24 S S2 0 22.262 23.232 37.103 -AXI C07 C CR6 0 21.367 24.618 37.742 -AXI C08 C CR16 0 20.144 24.396 38.382 -AXI C09 C CR16 0 19.417 25.443 38.911 -AXI C12 C CR16 0 21.906 25.896 37.638 -AXI C11 C CR56 0 21.168 26.980 38.179 -AXI N15 N NRD5 0 21.455 28.302 38.201 -AXI N14 N NR5 0 20.428 28.922 38.835 -AXI C13 C CR5 0 19.478 28.036 39.224 -AXI C10 C CR56 0 19.924 26.748 38.814 -AXI C16 C C1 0 18.284 28.411 39.923 -AXI C17 C C1 0 17.694 27.677 40.868 -AXI C02 C CR6 0 16.529 28.062 41.670 -AXI N03 N NRD6 0 16.407 27.455 42.869 -AXI C04 C CR16 0 15.355 27.769 43.638 -AXI C05 C CR16 0 14.384 28.678 43.271 -AXI C06 C CR16 0 14.502 29.297 42.044 -AXI C01 C CR16 0 15.579 28.988 41.234 -AXI H82 H H 0 26.372 21.895 36.948 -AXI H881 H H 0 26.743 23.972 35.373 -AXI H882 H H 0 27.842 22.857 35.619 -AXI H883 H H 0 27.761 24.116 36.578 -AXI H22 H H 0 26.105 21.943 39.705 -AXI H21 H H 0 24.896 20.595 41.147 -AXI H20 H H 0 22.598 20.370 40.871 -AXI H19 H H 0 21.523 21.497 39.151 -AXI H08 H H 0 19.804 23.519 38.447 -AXI H09 H H 0 18.590 25.284 39.333 -AXI H12 H H 0 22.735 26.029 37.211 -AXI H14 H H 0 20.416 29.806 38.959 -AXI H16 H H 0 17.909 29.242 39.689 -AXI H17 H H 0 18.073 26.830 41.043 -AXI H04 H H 0 15.278 27.342 44.478 -AXI H05 H H 0 13.659 28.869 43.844 -AXI H06 H H 0 13.856 29.924 41.761 -AXI H01 H H 0 15.673 29.401 40.396 +AXI O81 O81 O O 0 -5.509 1.183 2.336 +AXI C80 C80 C C 0 -5.748 0.309 1.498 +AXI N82 N82 N NH1 0 -6.733 0.434 0.597 +AXI C88 C88 C CH3 0 -7.738 1.486 0.578 +AXI C23 C23 C CR6 0 -4.819 -0.881 1.445 +AXI C22 C22 C CR16 0 -5.347 -2.107 1.020 +AXI C21 C21 C CR16 0 -4.566 -3.233 0.910 +AXI C20 C20 C CR16 0 -3.223 -3.157 1.153 +AXI C18 C18 C CR6 0 -3.427 -0.790 1.603 +AXI C19 C19 C CR16 0 -2.661 -1.958 1.529 +AXI S24 S24 S S2 0 -2.518 0.651 2.145 +AXI C07 C07 C CR6 0 -1.015 0.678 1.196 +AXI C08 C08 C CR16 0 0.227 1.023 1.764 +AXI C09 C09 C CR16 0 1.363 1.040 1.007 +AXI C12 C12 C CR16 0 -1.141 0.512 -0.174 +AXI C11 C11 C CR56 0 0.009 0.551 -0.945 +AXI N15 N15 N NR15 0 0.212 0.377 -2.279 +AXI N14 N14 N NRD5 0 1.495 0.507 -2.623 +AXI C13 C13 C CR5 0 2.173 0.773 -1.503 +AXI C10 C10 C CR56 0 1.263 0.814 -0.380 +AXI C16 C16 C C1 0 3.601 0.919 -1.647 +AXI C17 C17 C C1 0 4.490 1.030 -0.657 +AXI C02 C02 C CR6 0 5.947 0.868 -0.764 +AXI N03 N03 N NRD6 0 6.491 0.602 -1.967 +AXI C04 C04 C CR16 0 7.817 0.443 -2.037 +AXI C05 C05 C CR16 0 8.654 0.523 -0.949 +AXI C06 C06 C CR16 0 8.104 0.780 0.281 +AXI C01 C01 C CR16 0 6.739 0.950 0.383 +AXI H82 H82 H H 0 -6.756 -0.125 -0.060 +AXI H881 H881 H H 0 -7.390 2.297 0.980 +AXI H882 H882 H H 0 -8.520 1.194 1.072 +AXI H883 H883 H H 0 -7.992 1.671 -0.340 +AXI H22 H22 H H 0 -6.272 -2.180 0.863 +AXI H21 H21 H H 0 -4.955 -4.054 0.658 +AXI H20 H20 H H 0 -2.682 -3.924 1.072 +AXI H19 H19 H H 0 -1.738 -1.909 1.690 +AXI H08 H08 H H 0 0.294 1.143 2.689 +AXI H09 H09 H H 0 2.182 1.224 1.406 +AXI H12 H12 H H 0 -1.977 0.317 -0.560 +AXI H1 H1 H H 0 -0.407 0.205 -2.876 +AXI H16 H16 H H 0 3.934 0.950 -2.528 +AXI H17 H17 H H 0 4.155 1.247 0.195 +AXI H04 H04 H H 0 8.196 0.266 -2.883 +AXI H05 H05 H H 0 9.584 0.403 -1.048 +AXI H06 H06 H H 0 8.652 0.841 1.046 +AXI H01 H01 H H 0 6.344 1.126 1.209 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AXI O81 O(CC[6a]N) +AXI C80 C(C[6a]C[6a]2)(NCH)(O) +AXI N82 N(CC[6a]O)(CH3)(H) +AXI C88 C(NCH)(H)3 +AXI C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>} +AXI C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +AXI C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +AXI C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +AXI C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>} +AXI C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +AXI S24 S(C[6a]C[6a]2)2 +AXI C07 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>} +AXI C08 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +AXI C09 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|N<2>,1|N<3>,1|S<2>,2|C<3>} +AXI C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H){1|N<2>,2|C<3>,2|H<1>} +AXI C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|H<1>,1|S<2>,2|C<3>} +AXI N15 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>} +AXI N14 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>} +AXI C13 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){2|C<3>,2|H<1>} +AXI C10 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>} +AXI C16 C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H) +AXI C17 C(C[6a]C[6a]N[6a])(CC[5a]H)(H) +AXI C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCH){1|C<3>,2|H<1>} +AXI N03 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +AXI C04 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +AXI C05 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +AXI C06 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +AXI C01 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AXI H82 H(NCC) +AXI H881 H(CHHN) +AXI H882 H(CHHN) +AXI H883 H(CHHN) +AXI H22 H(C[6a]C[6a]2) +AXI H21 H(C[6a]C[6a]2) +AXI H20 H(C[6a]C[6a]2) +AXI H19 H(C[6a]C[6a]2) +AXI H08 H(C[6a]C[6a]2) +AXI H09 H(C[6a]C[5a,6a]C[6a]) +AXI H12 H(C[6a]C[5a,6a]C[6a]) +AXI H1 H(N[5a]C[5a,6a]N[5a]) +AXI H16 H(CC[5a]C) +AXI H17 H(CC[6a]C) +AXI H04 H(C[6a]C[6a]N[6a]) +AXI H05 H(C[6a]C[6a]2) +AXI H06 H(C[6a]C[6a]2) +AXI H01 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AXI O81 C80 DOUBLE n 1.230 0.0114 1.230 0.0114 -AXI C80 N82 SINGLE n 1.332 0.0109 1.332 0.0109 -AXI C80 C23 SINGLE n 1.498 0.0101 1.498 0.0101 -AXI N82 C88 SINGLE n 1.452 0.0100 1.452 0.0100 -AXI C23 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -AXI C23 C18 SINGLE y 1.395 0.0100 1.395 0.0100 -AXI C22 C21 SINGLE y 1.376 0.0100 1.376 0.0100 -AXI C21 C20 DOUBLE y 1.376 0.0124 1.376 0.0124 -AXI C20 C19 SINGLE y 1.379 0.0100 1.379 0.0100 -AXI C18 C19 DOUBLE y 1.392 0.0100 1.392 0.0100 -AXI C18 S24 SINGLE n 1.772 0.0127 1.772 0.0127 -AXI S24 C07 SINGLE n 1.772 0.0127 1.772 0.0127 -AXI C07 C08 SINGLE y 1.392 0.0100 1.392 0.0100 -AXI C07 C12 DOUBLE y 1.386 0.0105 1.386 0.0105 -AXI C08 C09 DOUBLE y 1.376 0.0100 1.376 0.0100 -AXI C09 C10 SINGLE y 1.398 0.0167 1.398 0.0167 -AXI C12 C11 SINGLE y 1.417 0.0100 1.417 0.0100 -AXI C11 N15 DOUBLE y 1.353 0.0100 1.353 0.0100 -AXI C11 C10 SINGLE y 1.421 0.0100 1.421 0.0100 -AXI N15 N14 SINGLE y 1.349 0.0121 1.349 0.0121 -AXI N14 C13 SINGLE y 1.352 0.0100 1.352 0.0100 -AXI C13 C10 DOUBLE y 1.436 0.0200 1.436 0.0200 -AXI C13 C16 SINGLE n 1.432 0.0200 1.432 0.0200 -AXI C16 C17 DOUBLE n 1.331 0.0118 1.331 0.0118 -AXI C17 C02 SINGLE n 1.464 0.0100 1.464 0.0100 -AXI C02 N03 DOUBLE y 1.345 0.0100 1.345 0.0100 -AXI C02 C01 SINGLE y 1.391 0.0104 1.391 0.0104 -AXI N03 C04 SINGLE y 1.337 0.0100 1.337 0.0100 -AXI C04 C05 DOUBLE y 1.376 0.0130 1.376 0.0130 -AXI C05 C06 SINGLE y 1.374 0.0129 1.374 0.0129 -AXI C06 C01 DOUBLE y 1.379 0.0100 1.379 0.0100 -AXI N82 H82 SINGLE n 1.016 0.0100 0.875 0.0200 -AXI C88 H881 SINGLE n 1.089 0.0100 0.971 0.0198 -AXI C88 H882 SINGLE n 1.089 0.0100 0.971 0.0198 -AXI C88 H883 SINGLE n 1.089 0.0100 0.971 0.0198 -AXI C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -AXI C21 H21 SINGLE n 1.082 0.0130 0.943 0.0180 -AXI C20 H20 SINGLE n 1.082 0.0130 0.942 0.0167 -AXI C19 H19 SINGLE n 1.082 0.0130 0.937 0.0111 -AXI C08 H08 SINGLE n 1.082 0.0130 0.943 0.0168 -AXI C09 H09 SINGLE n 1.082 0.0130 0.942 0.0182 -AXI C12 H12 SINGLE n 1.082 0.0130 0.942 0.0173 -AXI N14 H14 SINGLE n 1.016 0.0100 0.893 0.0200 -AXI C16 H16 SINGLE n 1.082 0.0130 0.942 0.0200 -AXI C17 H17 SINGLE n 1.082 0.0130 0.945 0.0200 -AXI C04 H04 SINGLE n 1.082 0.0130 0.945 0.0200 -AXI C05 H05 SINGLE n 1.082 0.0130 0.944 0.0200 -AXI C06 H06 SINGLE n 1.082 0.0130 0.944 0.0200 -AXI C01 H01 SINGLE n 1.082 0.0130 0.939 0.0148 +AXI O81 C80 DOUBLE n 1.230 0.0143 1.230 0.0143 +AXI C80 N82 SINGLE n 1.330 0.0100 1.330 0.0100 +AXI C80 C23 SINGLE n 1.499 0.0106 1.499 0.0106 +AXI N82 C88 SINGLE n 1.452 0.0100 1.452 0.0100 +AXI C23 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 +AXI C23 C18 SINGLE y 1.398 0.0101 1.398 0.0101 +AXI C22 C21 SINGLE y 1.376 0.0119 1.376 0.0119 +AXI C21 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +AXI C20 C19 SINGLE y 1.379 0.0100 1.379 0.0100 +AXI C18 C19 DOUBLE y 1.394 0.0100 1.394 0.0100 +AXI C18 S24 SINGLE n 1.782 0.0100 1.782 0.0100 +AXI S24 C07 SINGLE n 1.775 0.0100 1.775 0.0100 +AXI C07 C08 DOUBLE y 1.408 0.0144 1.408 0.0144 +AXI C07 C12 SINGLE y 1.385 0.0105 1.385 0.0105 +AXI C08 C09 SINGLE y 1.359 0.0200 1.359 0.0200 +AXI C09 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 +AXI C12 C11 DOUBLE y 1.391 0.0130 1.391 0.0130 +AXI C11 N15 SINGLE y 1.364 0.0200 1.364 0.0200 +AXI C11 C10 SINGLE y 1.402 0.0100 1.402 0.0100 +AXI N15 N14 SINGLE y 1.337 0.0200 1.337 0.0200 +AXI N14 C13 DOUBLE y 1.334 0.0149 1.334 0.0149 +AXI C13 C10 SINGLE y 1.436 0.0200 1.436 0.0200 +AXI C13 C16 SINGLE n 1.435 0.0200 1.435 0.0200 +AXI C16 C17 DOUBLE n 1.331 0.0145 1.331 0.0145 +AXI C17 C02 SINGLE n 1.466 0.0100 1.466 0.0100 +AXI C02 N03 DOUBLE y 1.345 0.0100 1.345 0.0100 +AXI C02 C01 SINGLE y 1.395 0.0134 1.395 0.0134 +AXI N03 C04 SINGLE y 1.338 0.0108 1.338 0.0108 +AXI C04 C05 DOUBLE y 1.376 0.0147 1.376 0.0147 +AXI C05 C06 SINGLE y 1.373 0.0140 1.373 0.0140 +AXI C06 C01 DOUBLE y 1.380 0.0102 1.380 0.0102 +AXI N82 H82 SINGLE n 1.013 0.0120 0.865 0.0200 +AXI C88 H881 SINGLE n 1.092 0.0100 0.970 0.0200 +AXI C88 H882 SINGLE n 1.092 0.0100 0.970 0.0200 +AXI C88 H883 SINGLE n 1.092 0.0100 0.970 0.0200 +AXI C22 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +AXI C21 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +AXI C20 H20 SINGLE n 1.085 0.0150 0.942 0.0188 +AXI C19 H19 SINGLE n 1.085 0.0150 0.940 0.0159 +AXI C08 H08 SINGLE n 1.085 0.0150 0.935 0.0104 +AXI C09 H09 SINGLE n 1.085 0.0150 0.930 0.0100 +AXI C12 H12 SINGLE n 1.085 0.0150 0.942 0.0110 +AXI N15 H1 SINGLE n 1.013 0.0120 0.877 0.0200 +AXI C16 H16 SINGLE n 1.085 0.0150 0.942 0.0200 +AXI C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +AXI C04 H04 SINGLE n 1.085 0.0150 0.944 0.0200 +AXI C05 H05 SINGLE n 1.085 0.0150 0.943 0.0187 +AXI C06 H06 SINGLE n 1.085 0.0150 0.943 0.0195 +AXI C01 H01 SINGLE n 1.085 0.0150 0.933 0.0200 loop_ _chem_comp_angle.comp_id @@ -133,84 +185,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AXI O81 C80 N82 121.776 1.50 -AXI O81 C80 C23 121.077 1.50 -AXI N82 C80 C23 117.148 1.50 -AXI C80 N82 C88 121.866 1.50 -AXI C80 N82 H82 119.047 1.50 -AXI C88 N82 H82 119.087 1.50 -AXI N82 C88 H881 109.479 1.78 -AXI N82 C88 H882 109.479 1.78 -AXI N82 C88 H883 109.479 1.78 -AXI H881 C88 H882 109.279 1.79 -AXI H881 C88 H883 109.279 1.79 -AXI H882 C88 H883 109.279 1.79 -AXI C80 C23 C22 119.245 2.89 -AXI C80 C23 C18 121.685 2.38 -AXI C22 C23 C18 119.070 1.58 -AXI C23 C22 C21 121.073 1.50 -AXI C23 C22 H22 119.315 1.50 -AXI C21 C22 H22 119.621 1.50 -AXI C22 C21 C20 119.926 1.50 -AXI C22 C21 H21 119.992 1.50 -AXI C20 C21 H21 120.083 1.50 -AXI C21 C20 C19 120.061 1.50 -AXI C21 C20 H20 120.070 1.50 -AXI C19 C20 H20 119.869 1.50 -AXI C23 C18 C19 119.340 1.50 -AXI C23 C18 S24 120.330 2.83 -AXI C19 C18 S24 120.330 2.83 -AXI C20 C19 C18 120.520 1.50 -AXI C20 C19 H19 120.105 1.50 -AXI C18 C19 H19 119.375 1.50 -AXI C18 S24 C07 120.000 3.00 -AXI S24 C07 C08 119.843 2.83 -AXI S24 C07 C12 119.843 2.83 -AXI C08 C07 C12 120.315 1.50 -AXI C07 C08 C09 120.401 1.50 -AXI C07 C08 H08 120.023 1.50 -AXI C09 C08 H08 119.577 1.50 -AXI C08 C09 C10 119.354 1.50 -AXI C08 C09 H09 120.399 1.50 -AXI C10 C09 H09 120.246 1.50 -AXI C07 C12 C11 118.467 1.50 -AXI C07 C12 H12 120.157 1.50 -AXI C11 C12 H12 121.375 1.50 -AXI C12 C11 N15 128.595 1.50 -AXI C12 C11 C10 120.928 1.50 -AXI N15 C11 C10 110.477 1.50 -AXI C11 N15 N14 106.330 1.50 -AXI N15 N14 C13 109.961 1.50 -AXI N15 N14 H14 122.539 3.00 -AXI C13 N14 H14 127.499 3.00 -AXI N14 C13 C10 107.133 1.50 -AXI N14 C13 C16 123.240 1.50 -AXI C10 C13 C16 129.627 3.00 -AXI C09 C10 C11 120.535 1.50 -AXI C09 C10 C13 133.366 1.57 -AXI C11 C10 C13 106.098 1.50 -AXI C13 C16 C17 125.222 3.00 -AXI C13 C16 H16 116.225 1.83 -AXI C17 C16 H16 118.553 1.50 -AXI C16 C17 C02 124.126 3.00 -AXI C16 C17 H17 117.530 1.50 -AXI C02 C17 H17 118.344 1.50 -AXI C17 C02 N03 117.237 1.75 -AXI C17 C02 C01 121.587 1.90 -AXI N03 C02 C01 121.176 1.50 -AXI C02 N03 C04 117.788 1.50 -AXI N03 C04 C05 123.766 1.50 -AXI N03 C04 H04 117.869 1.50 -AXI C05 C04 H04 118.365 1.50 -AXI C04 C05 C06 118.446 1.50 -AXI C04 C05 H05 120.706 1.50 -AXI C06 C05 H05 120.847 1.50 -AXI C05 C06 C01 119.127 1.50 -AXI C05 C06 H06 120.447 1.50 -AXI C01 C06 H06 120.426 1.50 -AXI C02 C01 C06 119.696 1.50 -AXI C02 C01 H01 119.911 1.50 -AXI C06 C01 H01 120.393 1.50 +AXI O81 C80 N82 122.499 1.50 +AXI O81 C80 C23 120.038 2.73 +AXI N82 C80 C23 117.463 1.91 +AXI C80 N82 C88 121.609 3.00 +AXI C80 N82 H82 119.179 2.61 +AXI C88 N82 H82 119.212 1.89 +AXI N82 C88 H881 109.478 2.10 +AXI N82 C88 H882 109.478 2.10 +AXI N82 C88 H883 109.478 2.10 +AXI H881 C88 H882 109.325 3.00 +AXI H881 C88 H883 109.325 3.00 +AXI H882 C88 H883 109.325 3.00 +AXI C80 C23 C22 116.844 3.00 +AXI C80 C23 C18 124.083 3.00 +AXI C22 C23 C18 119.073 1.50 +AXI C23 C22 C21 121.123 1.50 +AXI C23 C22 H22 119.293 1.50 +AXI C21 C22 H22 119.584 1.50 +AXI C22 C21 C20 119.989 1.50 +AXI C22 C21 H21 119.950 1.50 +AXI C20 C21 H21 120.061 1.50 +AXI C21 C20 C19 120.096 1.50 +AXI C21 C20 H20 120.053 1.50 +AXI C19 C20 H20 119.851 1.50 +AXI C23 C18 C19 119.288 1.50 +AXI C23 C18 S24 121.084 3.00 +AXI C19 C18 S24 119.628 3.00 +AXI C20 C19 C18 120.426 1.50 +AXI C20 C19 H19 120.242 1.50 +AXI C18 C19 H19 119.337 3.00 +AXI C18 S24 C07 103.006 3.00 +AXI S24 C07 C08 119.596 3.00 +AXI S24 C07 C12 119.657 3.00 +AXI C08 C07 C12 120.747 1.50 +AXI C07 C08 C09 120.964 1.50 +AXI C07 C08 H08 119.728 1.50 +AXI C09 C08 H08 119.308 1.50 +AXI C08 C09 C10 118.867 1.50 +AXI C08 C09 H09 120.085 1.50 +AXI C10 C09 H09 121.048 1.50 +AXI C07 C12 C11 117.867 1.50 +AXI C07 C12 H12 120.768 1.50 +AXI C11 C12 H12 121.365 1.50 +AXI C12 C11 N15 132.425 2.43 +AXI C12 C11 C10 121.690 1.50 +AXI N15 C11 C10 105.885 2.07 +AXI C11 N15 N14 112.118 1.50 +AXI C11 N15 H1 126.198 3.00 +AXI N14 N15 H1 121.684 3.00 +AXI N15 N14 C13 106.374 1.50 +AXI N14 C13 C10 110.401 1.50 +AXI N14 C13 C16 121.444 3.00 +AXI C10 C13 C16 128.155 3.00 +AXI C09 C10 C11 119.865 1.50 +AXI C09 C10 C13 134.913 1.55 +AXI C11 C10 C13 105.221 1.50 +AXI C13 C16 C17 124.191 3.00 +AXI C13 C16 H16 117.776 1.50 +AXI C17 C16 H16 118.034 1.61 +AXI C16 C17 C02 124.810 3.00 +AXI C16 C17 H17 117.404 1.50 +AXI C02 C17 H17 117.786 2.47 +AXI C17 C02 N03 116.814 3.00 +AXI C17 C02 C01 121.632 3.00 +AXI N03 C02 C01 121.554 1.50 +AXI C02 N03 C04 117.611 1.50 +AXI N03 C04 C05 123.701 1.50 +AXI N03 C04 H04 117.880 1.50 +AXI C05 C04 H04 118.419 1.50 +AXI C04 C05 C06 118.501 1.50 +AXI C04 C05 H05 120.683 1.50 +AXI C06 C05 H05 120.818 1.50 +AXI C05 C06 C01 119.120 1.50 +AXI C05 C06 H06 120.455 1.50 +AXI C01 C06 H06 120.424 1.50 +AXI C02 C01 C06 119.511 1.50 +AXI C02 C01 H01 119.982 1.50 +AXI C06 C01 H01 120.507 1.50 loop_ _chem_comp_tor.comp_id @@ -222,36 +274,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AXI sp2_sp2_11 C08 C07 S24 C18 180.000 5.0 2 -AXI const_19 S24 C07 C08 C09 180.000 10.0 2 -AXI const_75 S24 C07 C12 C11 180.000 10.0 2 -AXI const_21 C07 C08 C09 C10 0.000 10.0 2 -AXI const_25 C08 C09 C10 C11 0.000 10.0 2 -AXI const_35 N15 C11 C12 C07 180.000 10.0 2 -AXI const_38 C12 C11 N15 N14 180.000 10.0 2 -AXI const_29 C09 C10 C11 C12 0.000 10.0 2 -AXI const_39 C13 N14 N15 C11 0.000 10.0 2 -AXI const_43 C16 C13 N14 N15 180.000 10.0 2 -AXI const_48 C09 C10 C13 C16 0.000 10.0 2 -AXI sp2_sp2_13 N14 C13 C16 C17 180.000 5.0 2 -AXI sp2_sp2_3 O81 C80 N82 C88 0.000 5.0 2 -AXI sp2_sp2_6 C22 C23 C80 O81 0.000 5.0 2 -AXI sp2_sp2_17 C13 C16 C17 C02 180.000 5.0 2 -AXI sp2_sp2_23 N03 C02 C17 C16 0.000 5.0 2 -AXI const_sp2_sp2_2 C17 C02 N03 C04 180.000 5.0 2 -AXI const_78 C06 C01 C02 C17 180.000 10.0 2 -AXI const_sp2_sp2_3 C05 C04 N03 C02 0.000 5.0 2 -AXI const_sp2_sp2_5 N03 C04 C05 C06 0.000 5.0 2 -AXI const_sp2_sp2_9 C04 C05 C06 C01 0.000 5.0 2 -AXI const_13 C02 C01 C06 C05 0.000 10.0 2 -AXI sp2_sp3_1 C80 N82 C88 H881 0.000 10.0 6 -AXI const_50 C21 C22 C23 C80 180.000 10.0 2 -AXI const_72 S24 C18 C23 C80 0.000 10.0 2 -AXI const_53 C20 C21 C22 C23 0.000 10.0 2 -AXI const_57 C19 C20 C21 C22 0.000 10.0 2 -AXI const_61 C18 C19 C20 C21 0.000 10.0 2 -AXI sp2_sp2_9 C23 C18 S24 C07 180.000 5.0 2 -AXI const_67 S24 C18 C19 C20 180.000 10.0 2 +AXI sp2_sp2_1 C08 C07 S24 C18 180.000 5.0 2 +AXI const_0 S24 C07 C08 C09 180.000 0.0 1 +AXI const_1 S24 C07 C12 C11 180.000 0.0 1 +AXI const_2 C07 C08 C09 C10 0.000 0.0 1 +AXI const_3 C08 C09 C10 C11 0.000 0.0 1 +AXI const_4 N15 C11 C12 C07 180.000 0.0 1 +AXI const_5 C12 C11 N15 N14 180.000 0.0 1 +AXI const_6 C09 C10 C11 C12 0.000 0.0 1 +AXI const_7 C13 N14 N15 C11 0.000 0.0 1 +AXI const_8 C16 C13 N14 N15 180.000 0.0 1 +AXI const_9 C09 C10 C13 C16 0.000 0.0 1 +AXI sp2_sp2_2 N14 C13 C16 C17 0.000 5.0 2 +AXI sp2_sp2_3 O81 C80 N82 C88 0.000 5.0 2 +AXI sp2_sp2_4 C22 C23 C80 O81 0.000 5.0 2 +AXI sp2_sp2_5 C13 C16 C17 C02 180.000 5.0 2 +AXI sp2_sp2_6 N03 C02 C17 C16 0.000 5.0 2 +AXI const_10 C17 C02 N03 C04 180.000 0.0 1 +AXI const_11 C06 C01 C02 C17 180.000 0.0 1 +AXI const_12 C05 C04 N03 C02 0.000 0.0 1 +AXI const_13 N03 C04 C05 C06 0.000 0.0 1 +AXI const_14 C04 C05 C06 C01 0.000 0.0 1 +AXI const_15 C02 C01 C06 C05 0.000 0.0 1 +AXI sp2_sp3_1 C80 N82 C88 H881 0.000 20.0 6 +AXI const_16 C21 C22 C23 C80 180.000 0.0 1 +AXI const_17 S24 C18 C23 C80 0.000 0.0 1 +AXI const_18 C20 C21 C22 C23 0.000 0.0 1 +AXI const_19 C19 C20 C21 C22 0.000 0.0 1 +AXI const_20 C18 C19 C20 C21 0.000 0.0 1 +AXI sp2_sp2_7 C23 C18 S24 C07 180.000 5.0 2 +AXI const_21 S24 C18 C19 C20 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -265,53 +317,88 @@ AXI plan-1 C10 0.020 AXI plan-1 C11 0.020 AXI plan-1 C12 0.020 AXI plan-1 C13 0.020 -AXI plan-1 C16 0.020 AXI plan-1 H08 0.020 AXI plan-1 H09 0.020 AXI plan-1 H12 0.020 -AXI plan-1 H14 0.020 -AXI plan-1 N14 0.020 AXI plan-1 N15 0.020 AXI plan-1 S24 0.020 -AXI plan-2 C01 0.020 -AXI plan-2 C02 0.020 -AXI plan-2 C04 0.020 -AXI plan-2 C05 0.020 -AXI plan-2 C06 0.020 -AXI plan-2 C17 0.020 -AXI plan-2 H01 0.020 -AXI plan-2 H04 0.020 -AXI plan-2 H05 0.020 -AXI plan-2 H06 0.020 -AXI plan-2 N03 0.020 -AXI plan-3 C18 0.020 -AXI plan-3 C19 0.020 -AXI plan-3 C20 0.020 -AXI plan-3 C21 0.020 -AXI plan-3 C22 0.020 -AXI plan-3 C23 0.020 -AXI plan-3 C80 0.020 -AXI plan-3 H19 0.020 -AXI plan-3 H20 0.020 -AXI plan-3 H21 0.020 -AXI plan-3 H22 0.020 -AXI plan-3 S24 0.020 +AXI plan-2 C09 0.020 +AXI plan-2 C10 0.020 +AXI plan-2 C11 0.020 +AXI plan-2 C12 0.020 +AXI plan-2 C13 0.020 +AXI plan-2 C16 0.020 +AXI plan-2 H1 0.020 +AXI plan-2 N14 0.020 +AXI plan-2 N15 0.020 +AXI plan-3 C01 0.020 +AXI plan-3 C02 0.020 +AXI plan-3 C04 0.020 +AXI plan-3 C05 0.020 +AXI plan-3 C06 0.020 +AXI plan-3 C17 0.020 +AXI plan-3 H01 0.020 +AXI plan-3 H04 0.020 +AXI plan-3 H05 0.020 +AXI plan-3 H06 0.020 +AXI plan-3 N03 0.020 +AXI plan-4 C18 0.020 +AXI plan-4 C19 0.020 +AXI plan-4 C20 0.020 +AXI plan-4 C21 0.020 +AXI plan-4 C22 0.020 AXI plan-4 C23 0.020 AXI plan-4 C80 0.020 -AXI plan-4 N82 0.020 -AXI plan-4 O81 0.020 +AXI plan-4 H19 0.020 +AXI plan-4 H20 0.020 +AXI plan-4 H21 0.020 +AXI plan-4 H22 0.020 +AXI plan-4 S24 0.020 +AXI plan-5 C23 0.020 AXI plan-5 C80 0.020 -AXI plan-5 C88 0.020 -AXI plan-5 H82 0.020 AXI plan-5 N82 0.020 -AXI plan-6 C13 0.020 -AXI plan-6 C16 0.020 -AXI plan-6 C17 0.020 -AXI plan-6 H16 0.020 -AXI plan-7 C02 0.020 +AXI plan-5 O81 0.020 +AXI plan-6 C80 0.020 +AXI plan-6 C88 0.020 +AXI plan-6 H82 0.020 +AXI plan-6 N82 0.020 +AXI plan-7 C13 0.020 AXI plan-7 C16 0.020 AXI plan-7 C17 0.020 -AXI plan-7 H17 0.020 +AXI plan-7 H16 0.020 +AXI plan-8 C02 0.020 +AXI plan-8 C16 0.020 +AXI plan-8 C17 0.020 +AXI plan-8 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 +AXI ring-1 C07 YES +AXI ring-1 C08 YES +AXI ring-1 C09 YES +AXI ring-1 C12 YES +AXI ring-1 C11 YES +AXI ring-1 C10 YES +AXI ring-2 C11 YES +AXI ring-2 N15 YES +AXI ring-2 N14 YES +AXI ring-2 C13 YES +AXI ring-2 C10 YES +AXI ring-3 C02 YES +AXI ring-3 N03 YES +AXI ring-3 C04 YES +AXI ring-3 C05 YES +AXI ring-3 C06 YES +AXI ring-3 C01 YES +AXI ring-4 C23 YES +AXI ring-4 C22 YES +AXI ring-4 C21 YES +AXI ring-4 C20 YES +AXI ring-4 C18 YES +AXI ring-4 C19 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -319,20 +406,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AXI SMILES ACDLabs 12.01 O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2 -AXI InChI InChI 1.03 InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ -AXI InChIKey InChI 1.03 RITAVMQDGBJQJZ-FMIVXFBMSA-N -AXI SMILES_CANONICAL CACTVS 3.370 CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)\C=C\c4ccccn4 -AXI SMILES CACTVS 3.370 CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)C=Cc4ccccn4 -AXI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4 -AXI SMILES "OpenEye OEToolkits" 1.7.6 CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3C=Cc4ccccn4 +AXI SMILES ACDLabs 12.01 "O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2" +AXI InChI InChI 1.06 "InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+" +AXI InChIKey InChI 1.06 RITAVMQDGBJQJZ-FMIVXFBMSA-N +AXI SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C=C\c4ccccn4)c2" +AXI SMILES CACTVS 3.385 "CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4ccccn4)c2" +AXI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4" +AXI SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AXI acedrg 243 "dictionary generator" -AXI acedrg_database 11 "data source" -AXI rdkit 2017.03.2 "Chemoinformatics tool" -AXI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AXI acedrg 314 "dictionary generator" +AXI acedrg_database 12 "data source" +AXI rdkit 2023.03.3 "Chemoinformatics tool" +AXI servalcat 0.4.102 'optimization tool' diff --git a/c/C12.cif b/c/C12.cif index 4a323a1d82..afff748aa3 100644 --- a/c/C12.cif +++ b/c/C12.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C12 C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE NON-POLYMER 40 22 . +C12 C12 "2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE" NON-POLYMER 40 23 . data_comp_C12 loop_ @@ -20,98 +20,143 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C12 C1 C1 C CR5 0 0.412 3.936 3.023 -C12 N2 N2 N NRD5 0 -0.512 2.996 3.132 -C12 CA2 CA2 C CR5 0 -1.161 3.224 4.292 -C12 CG1 CG1 C CH3 0 1.631 5.170 -0.416 -C12 OG1 OG1 O OH1 0 -0.425 4.039 0.182 -C12 C2 C2 C CR5 0 -0.650 4.349 4.912 -C12 O2 O2 O OC -1 -0.983 4.874 5.973 -C12 N3 N3 N NT 0 0.372 4.806 4.097 -C12 CA1 CA1 C CH1 0 1.353 4.028 1.860 -C12 N1 N1 N NT2 0 1.884 2.701 1.483 -C12 CB1 CB1 C CH1 0 0.676 4.796 0.702 -C12 CA3 CA3 C CH2 0 1.174 5.989 4.412 -C12 C3 C3 C C1 0 0.473 7.288 4.019 -C12 O3 O3 O O 0 0.920 8.361 4.277 -C12 CB2 CB2 C CH2 0 -2.292 2.350 4.719 -C12 CG2 CG2 C CR6 0 -3.589 2.735 4.043 -C12 CD1 CD1 C CR16 0 -4.244 3.911 4.382 -C12 CE1 CE1 C CR16 0 -5.426 4.288 3.760 -C12 CD2 CD2 C CR16 0 -4.141 1.952 3.038 -C12 CE2 CE2 C CR16 0 -5.322 2.314 2.405 -C12 CZ CZ C CR6 0 -5.968 3.487 2.767 -C12 OH OH O OH1 0 -7.138 3.851 2.146 -C12 HG11 HG11 H H 0 2.548 4.996 -0.138 -C12 HG12 HG12 H H 0 1.532 6.117 -0.622 -C12 HG13 HG13 H H 0 1.432 4.646 -1.213 -C12 HG1 HG1 H H 0 -0.160 3.326 -0.190 -C12 HA1 HA1 H H 0 2.120 4.573 2.155 -C12 H HN11 H H 0 1.194 2.149 1.290 -C12 H2 HN12 H H 0 2.396 2.773 0.741 -C12 HB1 HB1 H H 0 0.298 5.633 1.087 -C12 HA31 HA31 H H 0 2.026 5.944 3.946 -C12 HA32 HA32 H H 0 1.358 6.013 5.367 -C12 H3 H3 H H 0 -0.347 7.179 3.556 -C12 HB21 HB21 H H 0 -2.405 2.418 5.689 -C12 HB22 HB22 H H 0 -2.081 1.419 4.502 -C12 HD1 HD1 H H 0 -3.883 4.463 5.057 -C12 HE1 HE1 H H 0 -5.860 5.087 4.011 -C12 HD2 HD2 H H 0 -3.710 1.152 2.785 -C12 HE2 HE2 H H 0 -5.686 1.764 1.731 -C12 HOH HOH H H 0 -7.209 3.785 1.290 +C12 C1 C1 C CR5 0 1.359 0.678 0.318 +C12 N2 N2 N NRD5 0 0.327 0.315 1.127 +C12 CA2 CA2 C CR5 0 -0.714 1.141 0.845 +C12 CG1 CG1 C CH3 0 4.125 -1.567 -1.141 +C12 OG1 OG1 O OH1 0 2.061 -2.319 -0.226 +C12 C2 C2 C CR5 0 -0.339 2.011 -0.136 +C12 O2 O2 O OC -1 -1.014 2.898 -0.646 +C12 N3 N3 N NR5 0 0.971 1.716 -0.475 +C12 CA1 CA1 C CH1 0 2.701 -0.009 0.329 +C12 N1 N1 N N32 0 3.042 -0.430 1.713 +C12 CB1 CB1 C CH1 0 2.724 -1.155 -0.714 +C12 CA3 CA3 C CH2 0 1.716 2.446 -1.493 +C12 C3 C3 C C 0 2.608 3.545 -0.925 +C12 O3 O3 O O 0 3.782 3.240 -0.649 +C12 CB2 CB2 C CH2 0 -2.008 1.000 1.576 +C12 CG2 CG2 C CR6 0 -2.937 -0.047 0.991 +C12 CD1 CD1 C CR16 0 -2.874 -1.368 1.399 +C12 CE1 CE1 C CR16 0 -3.717 -2.331 0.870 +C12 CD2 CD2 C CR16 0 -3.872 0.285 0.026 +C12 CE2 CE2 C CR16 0 -4.724 -0.664 -0.515 +C12 CZ CZ C CR6 0 -4.647 -1.981 -0.092 +C12 OH OH O OH1 0 -5.460 -2.965 -0.588 +C12 OXT OXT O OC -1 2.099 4.670 -0.778 +C12 HG11 HG11 H H 0 4.596 -0.799 -1.508 +C12 HG12 HG12 H H 0 4.065 -2.261 -1.818 +C12 HG13 HG13 H H 0 4.614 -1.909 -0.373 +C12 HG1 HG1 H H 0 1.208 -2.187 -0.152 +C12 HA1 HA1 H H 0 3.387 0.648 0.056 +C12 H H H H 0 3.896 -0.741 1.775 +C12 H2 H2 H H 0 2.474 -1.077 2.012 +C12 HB1 HB1 H H 0 2.241 -0.862 -1.524 +C12 HA31 HA31 H H 0 1.090 2.855 -2.122 +C12 HA32 HA32 H H 0 2.275 1.822 -1.993 +C12 HB21 HB21 H H 0 -2.464 1.868 1.574 +C12 HB22 HB22 H H 0 -1.816 0.769 2.509 +C12 HD1 HD1 H H 0 -2.243 -1.619 2.056 +C12 HE1 HE1 H H 0 -3.657 -3.224 1.164 +C12 HD2 HD2 H H 0 -3.934 1.180 -0.270 +C12 HE2 HE2 H H 0 -5.354 -0.415 -1.170 +C12 HOH HOH H H 0 -6.015 -2.684 -1.182 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C12 C1 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<4>,1|O<1>} +C12 N2 N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|O<1>} +C12 CA2 C[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]HH){2|C<4>} +C12 CG1 C(CCHO)(H)3 +C12 OG1 O(CCCH)(H) +C12 C2 C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|C<4>} +C12 O2 O(C[5a]C[5a]N[5a]) +C12 N3 N[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(CCHH){1|C<4>} +C12 CA1 C(C[5a]N[5a]2)(CCHO)(NHH)(H) +C12 N1 N(CC[5a]CH)(H)2 +C12 CB1 C(CC[5a]HN)(CH3)(OH)(H) +C12 CA3 C(N[5a]C[5a]2)(COO)(H)2 +C12 C3 C(CN[5a]HH)(O)2 +C12 O3 O(CCO) +C12 CB2 C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +C12 CG2 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,2|H<1>} +C12 CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C12 CE1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +C12 CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C12 CE2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +C12 CZ C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +C12 OH O(C[6a]C[6a]2)(H) +C12 OXT O(CCO) +C12 HG11 H(CCHH) +C12 HG12 H(CCHH) +C12 HG13 H(CCHH) +C12 HG1 H(OC) +C12 HA1 H(CC[5a]CN) +C12 H H(NCH) +C12 H2 H(NCH) +C12 HB1 H(CCCO) +C12 HA31 H(CN[5a]CH) +C12 HA32 H(CN[5a]CH) +C12 HB21 H(CC[5a]C[6a]H) +C12 HB22 H(CC[5a]C[6a]H) +C12 HD1 H(C[6a]C[6a]2) +C12 HE1 H(C[6a]C[6a]2) +C12 HD2 H(C[6a]C[6a]2) +C12 HE2 H(C[6a]C[6a]2) +C12 HOH 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 -C12 C1 N2 DOUBLE y 1.324 0.0100 1.324 0.0100 -C12 C1 N3 SINGLE y 1.389 0.0200 1.389 0.0200 -C12 C1 CA1 SINGLE n 1.497 0.0107 1.497 0.0107 -C12 N2 CA2 SINGLE y 1.338 0.0200 1.338 0.0200 -C12 CA2 C2 DOUBLE y 1.372 0.0200 1.372 0.0200 -C12 CA2 CB2 SINGLE n 1.497 0.0200 1.497 0.0200 -C12 CG1 CB1 SINGLE n 1.511 0.0143 1.511 0.0143 -C12 OG1 CB1 SINGLE n 1.426 0.0179 1.426 0.0179 -C12 C2 O2 SINGLE n 1.229 0.0148 1.229 0.0148 -C12 C2 N3 SINGLE y 1.390 0.0188 1.390 0.0188 -C12 N3 CA3 SINGLE n 1.462 0.0102 1.462 0.0102 -C12 CA1 N1 SINGLE n 1.475 0.0140 1.475 0.0140 -C12 CA1 CB1 SINGLE n 1.540 0.0114 1.540 0.0114 -C12 CA3 C3 SINGLE n 1.526 0.0198 1.526 0.0198 -C12 C3 O3 DOUBLE n 1.191 0.0200 1.191 0.0200 -C12 CB2 CG2 SINGLE n 1.513 0.0100 1.513 0.0100 -C12 CG2 CD1 DOUBLE y 1.385 0.0100 1.385 0.0100 -C12 CG2 CD2 SINGLE y 1.385 0.0100 1.385 0.0100 +C12 C1 N2 DOUBLE y 1.356 0.0200 1.356 0.0200 +C12 C1 N3 SINGLE y 1.357 0.0100 1.357 0.0100 +C12 C1 CA1 SINGLE n 1.502 0.0116 1.502 0.0116 +C12 N2 CA2 SINGLE y 1.363 0.0200 1.363 0.0200 +C12 CA2 C2 DOUBLE y 1.369 0.0200 1.369 0.0200 +C12 CA2 CB2 SINGLE n 1.493 0.0100 1.493 0.0100 +C12 CG1 CB1 SINGLE n 1.518 0.0100 1.518 0.0100 +C12 OG1 CB1 SINGLE n 1.424 0.0100 1.424 0.0100 +C12 C2 O2 SINGLE n 1.225 0.0190 1.225 0.0190 +C12 C2 N3 SINGLE y 1.377 0.0189 1.377 0.0189 +C12 N3 CA3 SINGLE n 1.453 0.0100 1.453 0.0100 +C12 CA1 N1 SINGLE n 1.478 0.0159 1.478 0.0159 +C12 CA1 CB1 SINGLE n 1.541 0.0103 1.541 0.0103 +C12 CA3 C3 SINGLE n 1.525 0.0103 1.525 0.0103 +C12 C3 O3 DOUBLE n 1.244 0.0105 1.244 0.0105 +C12 CB2 CG2 SINGLE n 1.515 0.0100 1.515 0.0100 +C12 CG2 CD1 DOUBLE y 1.384 0.0100 1.384 0.0100 +C12 CG2 CD2 SINGLE y 1.384 0.0100 1.384 0.0100 C12 CD1 CE1 SINGLE y 1.385 0.0100 1.385 0.0100 C12 CE1 CZ DOUBLE y 1.383 0.0100 1.383 0.0100 C12 CD2 CE2 DOUBLE y 1.385 0.0100 1.385 0.0100 C12 CE2 CZ SINGLE y 1.383 0.0100 1.383 0.0100 -C12 CZ OH SINGLE n 1.374 0.0155 1.374 0.0155 -C12 CG1 HG11 SINGLE n 1.089 0.0100 0.974 0.0145 -C12 CG1 HG12 SINGLE n 1.089 0.0100 0.974 0.0145 -C12 CG1 HG13 SINGLE n 1.089 0.0100 0.974 0.0145 -C12 OG1 HG1 SINGLE n 0.970 0.0120 0.848 0.0200 -C12 CA1 HA1 SINGLE n 1.089 0.0100 0.988 0.0164 -C12 N1 H SINGLE n 1.036 0.0160 0.905 0.0200 -C12 N1 H2 SINGLE n 1.036 0.0160 0.905 0.0200 -C12 CB1 HB1 SINGLE n 1.089 0.0100 0.995 0.0200 -C12 CA3 HA31 SINGLE n 1.089 0.0100 0.973 0.0156 -C12 CA3 HA32 SINGLE n 1.089 0.0100 0.973 0.0156 -C12 C3 H3 SINGLE n 1.082 0.0130 0.947 0.0200 -C12 CB2 HB21 SINGLE n 1.089 0.0100 0.979 0.0129 -C12 CB2 HB22 SINGLE n 1.089 0.0100 0.979 0.0129 -C12 CD1 HD1 SINGLE n 1.082 0.0130 0.943 0.0173 -C12 CE1 HE1 SINGLE n 1.082 0.0130 0.943 0.0169 -C12 CD2 HD2 SINGLE n 1.082 0.0130 0.943 0.0173 -C12 CE2 HE2 SINGLE n 1.082 0.0130 0.943 0.0169 -C12 OH HOH SINGLE n 0.966 0.0059 0.861 0.0200 +C12 CZ OH SINGLE n 1.365 0.0137 1.365 0.0137 +C12 C3 OXT SINGLE n 1.244 0.0105 1.244 0.0105 +C12 CG1 HG11 SINGLE n 1.092 0.0100 0.972 0.0156 +C12 CG1 HG12 SINGLE n 1.092 0.0100 0.972 0.0156 +C12 CG1 HG13 SINGLE n 1.092 0.0100 0.972 0.0156 +C12 OG1 HG1 SINGLE n 0.972 0.0180 0.864 0.0200 +C12 CA1 HA1 SINGLE n 1.092 0.0100 0.987 0.0200 +C12 N1 H SINGLE n 1.018 0.0520 0.910 0.0200 +C12 N1 H2 SINGLE n 1.018 0.0520 0.910 0.0200 +C12 CB1 HB1 SINGLE n 1.092 0.0100 0.987 0.0100 +C12 CA3 HA31 SINGLE n 1.092 0.0100 0.977 0.0151 +C12 CA3 HA32 SINGLE n 1.092 0.0100 0.977 0.0151 +C12 CB2 HB21 SINGLE n 1.092 0.0100 0.980 0.0113 +C12 CB2 HB22 SINGLE n 1.092 0.0100 0.980 0.0113 +C12 CD1 HD1 SINGLE n 1.085 0.0150 0.944 0.0143 +C12 CE1 HE1 SINGLE n 1.085 0.0150 0.942 0.0174 +C12 CD2 HD2 SINGLE n 1.085 0.0150 0.944 0.0143 +C12 CE2 HE2 SINGLE n 1.085 0.0150 0.942 0.0174 +C12 OH HOH SINGLE n 0.966 0.0059 0.858 0.0200 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 -C12 N2 C1 N3 113.318 1.94 -C12 N2 C1 CA1 123.341 3.00 -C12 N3 C1 CA1 123.341 1.62 -C12 C1 N2 CA2 105.938 1.50 -C12 N2 CA2 C2 108.743 1.50 -C12 N2 CA2 CB2 121.704 1.99 -C12 C2 CA2 CB2 129.554 2.45 -C12 CB1 CG1 HG11 109.508 1.50 -C12 CB1 CG1 HG12 109.508 1.50 -C12 CB1 CG1 HG13 109.508 1.50 +C12 N2 C1 N3 110.127 1.50 +C12 N2 C1 CA1 124.760 1.50 +C12 N3 C1 CA1 125.113 2.61 +C12 C1 N2 CA2 106.483 1.92 +C12 N2 CA2 C2 109.116 2.50 +C12 N2 CA2 CB2 120.281 3.00 +C12 C2 CA2 CB2 130.604 3.00 +C12 CB1 CG1 HG11 109.500 1.50 +C12 CB1 CG1 HG12 109.500 1.50 +C12 CB1 CG1 HG13 109.500 1.50 C12 HG11 CG1 HG12 109.425 1.50 C12 HG11 CG1 HG13 109.425 1.50 C12 HG12 CG1 HG13 109.425 1.50 -C12 CB1 OG1 HG1 109.265 3.00 -C12 CA2 C2 O2 129.609 2.84 -C12 CA2 C2 N3 106.116 2.05 -C12 O2 C2 N3 124.274 1.50 -C12 C1 N3 C2 108.641 1.96 -C12 C1 N3 CA3 124.795 3.00 -C12 C2 N3 CA3 121.985 2.29 -C12 C1 CA1 N1 112.622 2.07 -C12 C1 CA1 CB1 110.747 2.16 -C12 C1 CA1 HA1 106.599 1.50 -C12 N1 CA1 CB1 111.883 2.59 -C12 N1 CA1 HA1 107.543 1.50 -C12 CB1 CA1 HA1 107.122 1.71 -C12 CA1 N1 H 107.811 3.00 -C12 CA1 N1 H2 107.811 3.00 -C12 H N1 H2 107.163 3.00 -C12 CG1 CB1 OG1 109.686 2.24 -C12 CG1 CB1 CA1 111.094 2.85 -C12 CG1 CB1 HB1 109.344 1.50 -C12 OG1 CB1 CA1 109.933 2.33 -C12 OG1 CB1 HB1 108.183 1.96 -C12 CA1 CB1 HB1 109.444 3.00 -C12 N3 CA3 C3 112.849 2.16 -C12 N3 CA3 HA31 109.576 1.50 -C12 N3 CA3 HA32 109.576 1.50 -C12 C3 CA3 HA31 108.731 1.50 -C12 C3 CA3 HA32 108.731 1.50 -C12 HA31 CA3 HA32 108.085 1.50 -C12 CA3 C3 O3 122.539 1.72 -C12 CA3 C3 H3 115.163 1.50 -C12 O3 C3 H3 122.298 1.50 -C12 CA2 CB2 CG2 113.472 1.50 -C12 CA2 CB2 HB21 108.978 1.50 -C12 CA2 CB2 HB22 108.978 1.50 -C12 CG2 CB2 HB21 108.737 1.50 -C12 CG2 CB2 HB22 108.737 1.50 -C12 HB21 CB2 HB22 107.739 1.50 -C12 CB2 CG2 CD1 120.996 1.50 -C12 CB2 CG2 CD2 120.996 1.50 -C12 CD1 CG2 CD2 118.009 1.50 -C12 CG2 CD1 CE1 121.495 1.50 -C12 CG2 CD1 HD1 119.333 1.50 -C12 CE1 CD1 HD1 119.172 1.50 -C12 CD1 CE1 CZ 119.752 1.50 -C12 CD1 CE1 HE1 120.205 1.50 -C12 CZ CE1 HE1 120.043 1.50 -C12 CG2 CD2 CE2 121.495 1.50 -C12 CG2 CD2 HD2 119.333 1.50 -C12 CE2 CD2 HD2 119.172 1.50 -C12 CD2 CE2 CZ 119.752 1.50 -C12 CD2 CE2 HE2 120.205 1.50 -C12 CZ CE2 HE2 120.043 1.50 -C12 CE1 CZ CE2 119.498 1.50 -C12 CE1 CZ OH 120.251 3.00 -C12 CE2 CZ OH 120.251 3.00 -C12 CZ OH HOH 120.000 3.00 +C12 CB1 OG1 HG1 109.126 3.00 +C12 CA2 C2 O2 128.400 3.00 +C12 CA2 C2 N3 107.162 1.50 +C12 O2 C2 N3 124.438 1.58 +C12 C1 N3 C2 107.113 1.50 +C12 C1 N3 CA3 129.218 1.50 +C12 C2 N3 CA3 123.669 1.50 +C12 C1 CA1 N1 112.128 3.00 +C12 C1 CA1 CB1 111.290 3.00 +C12 C1 CA1 HA1 108.543 1.50 +C12 N1 CA1 CB1 111.845 3.00 +C12 N1 CA1 HA1 107.607 1.50 +C12 CB1 CA1 HA1 107.036 2.15 +C12 CA1 N1 H 109.508 3.00 +C12 CA1 N1 H2 109.508 3.00 +C12 H N1 H2 107.839 3.00 +C12 CG1 CB1 OG1 109.962 3.00 +C12 CG1 CB1 CA1 112.369 1.50 +C12 CG1 CB1 HB1 109.069 3.00 +C12 OG1 CB1 CA1 109.860 3.00 +C12 OG1 CB1 HB1 108.176 3.00 +C12 CA1 CB1 HB1 109.239 3.00 +C12 N3 CA3 C3 114.317 2.84 +C12 N3 CA3 HA31 109.117 1.50 +C12 N3 CA3 HA32 109.117 1.50 +C12 C3 CA3 HA31 108.648 1.86 +C12 C3 CA3 HA32 108.648 1.86 +C12 HA31 CA3 HA32 108.236 1.50 +C12 CA3 C3 O3 117.205 3.00 +C12 CA3 C3 OXT 117.197 3.00 +C12 O3 C3 OXT 125.581 1.50 +C12 CA2 CB2 CG2 114.037 1.50 +C12 CA2 CB2 HB21 108.600 1.50 +C12 CA2 CB2 HB22 108.600 1.50 +C12 CG2 CB2 HB21 108.715 1.50 +C12 CG2 CB2 HB22 108.715 1.50 +C12 HB21 CB2 HB22 107.638 1.50 +C12 CB2 CG2 CD1 120.988 1.50 +C12 CB2 CG2 CD2 120.988 1.50 +C12 CD1 CG2 CD2 118.023 1.50 +C12 CG2 CD1 CE1 121.491 1.50 +C12 CG2 CD1 HD1 119.345 1.50 +C12 CE1 CD1 HD1 119.164 1.50 +C12 CD1 CE1 CZ 119.730 1.50 +C12 CD1 CE1 HE1 120.209 1.50 +C12 CZ CE1 HE1 120.061 1.50 +C12 CG2 CD2 CE2 121.491 1.50 +C12 CG2 CD2 HD2 119.345 1.50 +C12 CE2 CD2 HD2 119.164 1.50 +C12 CD2 CE2 CZ 119.730 1.50 +C12 CD2 CE2 HE2 120.209 1.50 +C12 CZ CE2 HE2 120.061 1.50 +C12 CE1 CZ CE2 119.534 1.50 +C12 CE1 CZ OH 120.233 3.00 +C12 CE2 CZ OH 120.233 3.00 +C12 CZ OH HOH 109.970 3.00 loop_ _chem_comp_tor.comp_id @@ -200,27 +245,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C12 const_sp2_sp2_2 CA1 C1 N2 CA2 180.000 5.0 2 -C12 const_36 CA1 C1 N3 CA3 0.000 10.0 2 -C12 sp2_sp3_1 N2 C1 CA1 N1 150.000 10.0 6 -C12 sp2_sp3_20 O3 C3 CA3 N3 120.000 10.0 6 -C12 sp2_sp3_26 CD1 CG2 CB2 CA2 -90.000 10.0 6 -C12 const_14 CE1 CD1 CG2 CB2 180.000 10.0 2 -C12 const_38 CE2 CD2 CG2 CB2 180.000 10.0 2 -C12 const_17 CG2 CD1 CE1 CZ 0.000 10.0 2 -C12 const_22 CD1 CE1 CZ OH 180.000 10.0 2 -C12 const_29 CG2 CD2 CE2 CZ 0.000 10.0 2 -C12 const_26 CD2 CE2 CZ OH 180.000 10.0 2 -C12 const_sp2_sp2_4 CB2 CA2 N2 C1 180.000 5.0 2 -C12 sp2_sp2_1 CE1 CZ OH HOH 180.000 5.0 2 -C12 sp2_sp3_8 N2 CA2 CB2 CG2 -90.000 10.0 6 -C12 const_sp2_sp2_8 O2 C2 CA2 CB2 0.000 5.0 2 -C12 sp3_sp3_1 OG1 CB1 CG1 HG11 180.000 10.0 3 -C12 sp3_sp3_10 CG1 CB1 OG1 HG1 180.000 10.0 3 -C12 const_12 O2 C2 N3 CA3 0.000 10.0 2 -C12 sp2_sp3_14 C1 N3 CA3 C3 -90.000 10.0 6 -C12 sp3_sp3_22 N1 CA1 CB1 CG1 60.000 10.0 3 -C12 sp3_sp3_15 CB1 CA1 N1 H 60.000 10.0 3 +C12 const_0 CA1 C1 N2 CA2 180.000 0.0 1 +C12 const_1 CA1 C1 N3 CA3 0.000 0.0 1 +C12 sp2_sp3_1 N2 C1 CA1 N1 150.000 20.0 6 +C12 sp2_sp3_2 O3 C3 CA3 N3 120.000 20.0 6 +C12 sp2_sp3_3 CD1 CG2 CB2 CA2 -90.000 20.0 6 +C12 const_2 CE1 CD1 CG2 CB2 180.000 0.0 1 +C12 const_3 CE2 CD2 CG2 CB2 180.000 0.0 1 +C12 const_4 CG2 CD1 CE1 CZ 0.000 0.0 1 +C12 const_5 CD1 CE1 CZ OH 180.000 0.0 1 +C12 const_6 CG2 CD2 CE2 CZ 0.000 0.0 1 +C12 const_7 CD2 CE2 CZ OH 180.000 0.0 1 +C12 const_8 CB2 CA2 N2 C1 180.000 0.0 1 +C12 sp2_sp2_1 CE1 CZ OH HOH 180.000 5.0 2 +C12 sp2_sp3_4 N2 CA2 CB2 CG2 -90.000 20.0 6 +C12 const_9 O2 C2 CA2 CB2 0.000 0.0 1 +C12 sp3_sp3_1 OG1 CB1 CG1 HG11 180.000 10.0 3 +C12 sp3_sp3_2 CG1 CB1 OG1 HG1 180.000 10.0 3 +C12 const_10 O2 C2 N3 CA3 0.000 0.0 1 +C12 sp2_sp3_5 C1 N3 CA3 C3 -90.000 20.0 6 +C12 sp3_sp3_3 N1 CA1 CB1 CG1 60.000 10.0 3 +C12 sp3_sp3_4 CB1 CA1 N1 H 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -261,8 +306,25 @@ C12 plan-2 HE2 0.020 C12 plan-2 OH 0.020 C12 plan-3 C3 0.020 C12 plan-3 CA3 0.020 -C12 plan-3 H3 0.020 C12 plan-3 O3 0.020 +C12 plan-3 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 +C12 ring-1 C1 YES +C12 ring-1 N2 YES +C12 ring-1 CA2 YES +C12 ring-1 C2 YES +C12 ring-1 N3 YES +C12 ring-2 CG2 YES +C12 ring-2 CD1 YES +C12 ring-2 CE1 YES +C12 ring-2 CD2 YES +C12 ring-2 CE2 YES +C12 ring-2 CZ YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,19 +333,19 @@ _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor C12 SMILES ACDLabs 10.04 "[O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O)cc2" -C12 SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC=O -C12 SMILES CACTVS 3.341 C[CH](O)[CH](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC=O -C12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](c1nc(c(n1CC=O)[O-])Cc2ccc(cc2)O)N)O -C12 SMILES "OpenEye OEToolkits" 1.5.0 CC(C(c1nc(c(n1CC=O)[O-])Cc2ccc(cc2)O)N)O -C12 InChI InChI 1.03 InChI=1S/C15H19N3O4/c1-9(20)13(16)14-17-12(15(22)18(14)6-7-19)8-10-2-4-11(21)5-3-10/h2-5,7,9,13,20-22H,6,8,16H2,1H3/p-1/t9-,13+/m1/s1 -C12 InChIKey InChI 1.03 KWFLPENCHOQQNX-RNCFNFMXSA-M +C12 InChI InChI 1.06 "InChI=1S/C15H19N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,13,19-20,23H,6-7,16H2,1H3,(H,21,22)/p-1/t8-,13+/m1/s1" +C12 InChIKey InChI 1.06 ZZDUPPDIGFNMHM-OQPBUACISA-M +C12 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O" +C12 SMILES CACTVS 3.385 "C[CH](O)[CH](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O" +C12 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O" +C12 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)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 -C12 acedrg 243 "dictionary generator" -C12 acedrg_database 11 "data source" -C12 rdkit 2017.03.2 "Chemoinformatics tool" -C12 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C12 acedrg 314 "dictionary generator" +C12 acedrg_database 12 "data source" +C12 rdkit 2023.03.3 "Chemoinformatics tool" +C12 servalcat 0.4.102 'optimization tool' diff --git a/c/C2K.cif b/c/C2K.cif index 900ed84fcf..7a3537cef6 100644 --- a/c/C2K.cif +++ b/c/C2K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2K C2K (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-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 63 36 . -# +C2K C2K "(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide" NON-POLYMER 59 36 . + data_comp_C2K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2K CL1 CL CL 0 19.483 18.020 -27.166 -C2K CBB C CR6 0 19.679 17.984 -25.435 -C2K CD2 C CR16 0 19.014 17.021 -24.704 -C2K CG C CR6 0 19.145 16.976 -23.321 -C2K CB C CH2 0 18.438 15.917 -22.511 -C2K CD1 C CR16 0 19.971 17.907 -22.704 -C2K CAK C CR16 0 20.641 18.879 -23.434 -C2K CBE C CR6 0 20.501 18.931 -24.819 -C2K OAX O O2 0 21.116 19.835 -25.644 -C2K CAQ C CH2 0 22.548 19.939 -25.628 -C2K CAO C CH2 0 23.174 18.703 -26.240 -C2K CAP C CH2 0 24.126 17.954 -25.319 -C2K CAR C CH2 0 24.285 16.485 -25.632 -C2K OAY O O2 0 23.653 15.727 -24.590 -C2K CBF C CR6 0 23.473 14.380 -24.707 -C2K CAN C CR16 0 24.211 13.567 -25.568 -C2K CBD C CR6 0 23.983 12.193 -25.637 -C2K CBI C CT 0 24.786 11.341 -26.574 -C2K FAE F F 0 25.942 10.952 -26.046 -C2K FAF F F 0 25.097 11.963 -27.708 -C2K FAD F F 0 24.162 10.225 -26.942 -C2K CAJ C CR16 0 23.014 11.629 -24.815 -C2K CAL C CR16 0 22.287 12.421 -23.953 -C2K CBG C CR6 0 22.489 13.804 -23.875 -C2K CAZ C C 0 21.649 14.571 -22.903 -C2K OAB O O 0 22.193 15.320 -22.091 -C2K N N NH1 0 20.317 14.397 -22.967 -C2K CA C CH1 0 19.396 14.860 -21.944 -C2K C C C 0 18.590 13.717 -21.327 -C2K O O O 0 18.496 12.632 -21.896 -C2K NAW N NH1 0 18.038 13.973 -20.129 -C2K CBJ C CT 0 17.353 12.974 -19.322 -C2K CAH C CH2 0 15.965 12.730 -19.873 -C2K NAA N NT2 0 15.200 11.780 -19.061 -C2K CAS C CH2 0 17.662 12.927 -17.847 -C2K CAT C CH2 0 18.175 11.850 -18.745 -C2K H1 H H 0 18.467 16.399 -25.142 -C2K H2 H H 0 17.965 16.347 -21.768 -C2K H3 H H 0 17.771 15.473 -23.075 -C2K H4 H H 0 20.074 17.884 -21.767 -C2K H5 H H 0 21.190 19.503 -22.997 -C2K H6 H H 0 22.860 20.061 -24.709 -C2K H7 H H 0 22.818 20.728 -26.141 -C2K H8 H H 0 23.669 18.973 -27.041 -C2K H9 H H 0 22.466 18.091 -26.529 -C2K H10 H H 0 23.812 18.045 -24.395 -C2K H11 H H 0 25.008 18.379 -25.372 -C2K H12 H H 0 25.237 16.256 -25.677 -C2K H13 H H 0 23.878 16.271 -26.497 -C2K H14 H H 0 24.872 13.952 -26.122 -C2K H15 H H 0 22.846 10.702 -24.842 -C2K H16 H H 0 21.630 12.025 -23.407 -C2K H17 H H 0 19.976 13.997 -23.665 -C2K H18 H H 0 19.912 15.283 -21.218 -C2K H19 H H 0 18.088 14.788 -19.822 -C2K H20 H H 0 16.036 12.379 -20.785 -C2K H21 H H 0 15.478 13.579 -19.910 -C2K H22 H H 0 15.430 10.948 -19.269 -C2K H23 H H 0 14.333 11.863 -19.233 -C2K H25 H H 0 18.304 13.578 -17.501 -C2K H26 H H 0 16.931 12.705 -17.237 -C2K H27 H H 0 19.131 11.842 -18.949 -C2K H28 H H 0 17.757 10.968 -18.687 +C2K CL1 CL1 CL CL 0 -0.566 3.064 -2.841 +C2K CBB C1 C CR6 0 -0.753 1.372 -2.477 +C2K CD2 C2 C CR16 0 0.358 0.616 -2.180 +C2K CG C3 C CR6 0 0.231 -0.739 -1.891 +C2K CB C4 C CH2 0 1.438 -1.576 -1.531 +C2K CD1 C5 C CR16 0 -1.045 -1.288 -1.878 +C2K CAK C6 C CR16 0 -2.165 -0.531 -2.166 +C2K CBE C7 C CR6 0 -2.038 0.824 -2.451 +C2K OAX O1 O O 0 -3.055 1.698 -2.759 +C2K CAQ C8 C CH2 0 -4.469 1.574 -2.482 +C2K CAO C9 C CH2 0 -4.759 2.191 -1.124 +C2K CAP C10 C CH2 0 -4.310 1.457 0.145 +C2K CAR C11 C CH2 0 -3.355 2.164 1.104 +C2K OAY O2 O O 0 -1.993 1.670 1.000 +C2K CBF C12 C CR6 0 -0.836 2.283 1.420 +C2K CAN C13 C CR16 0 -0.746 3.637 1.746 +C2K CBD C14 C CR6 0 0.451 4.198 2.160 +C2K CBI C15 C CT 0 0.498 5.667 2.484 +C2K FAE F1 F F 0 -0.541 6.086 3.190 +C2K FAF F2 F F 0 1.545 6.046 3.202 +C2K FAD F3 F F 0 0.519 6.425 1.402 +C2K CAJ C16 C CR16 0 1.579 3.415 2.259 +C2K CAL C17 C CR16 0 1.503 2.077 1.955 +C2K CBG C18 C CR6 0 0.324 1.465 1.495 +C2K CAZ C19 C C 0 0.346 -0.016 1.214 +C2K OAB O3 O O 0 -0.696 -0.658 1.376 +C2K N N1 N NH1 0 1.477 -0.632 0.767 +C2K CA C20 C CH1 0 1.509 -1.899 -0.016 +C2K C C21 C C 0 2.760 -2.742 0.270 +C2K O O4 O O 0 3.843 -2.174 0.427 +C2K NAW N2 N NH1 0 2.621 -4.078 0.356 +C2K CBJ C22 C CT 0 3.661 -4.999 0.730 +C2K CAH C23 C CSP 0 4.157 -4.893 2.086 +C2K NAA N3 N NSP 0 4.547 -4.809 3.156 +C2K CAS C24 C CH2 0 3.644 -6.394 0.152 +C2K CAT C25 C CH2 0 4.661 -5.418 -0.319 +C2K H1 H1 H H 0 1.200 1.014 -2.185 +C2K H2 H2 H H 0 1.403 -2.417 -2.032 +C2K H3 H3 H H 0 2.254 -1.103 -1.794 +C2K H4 H4 H H 0 -1.151 -2.202 -1.668 +C2K H5 H5 H H 0 -3.012 -0.933 -2.152 +C2K H6 H6 H H 0 -4.979 2.050 -3.175 +C2K H7 H7 H H 0 -4.743 0.631 -2.493 +C2K H8 H8 H H 0 -4.363 3.090 -1.120 +C2K H9 H9 H H 0 -5.731 2.315 -1.060 +C2K H10 H10 H H 0 -5.120 1.227 0.652 +C2K H11 H11 H H 0 -3.896 0.607 -0.117 +C2K H12 H12 H H 0 -3.383 3.131 0.940 +C2K H13 H13 H H 0 -3.670 2.020 2.024 +C2K H14 H14 H H 0 -1.508 4.185 1.666 +C2K H15 H15 H H 0 2.400 3.783 2.543 +C2K H16 H16 H H 0 2.282 1.560 2.033 +C2K H17 H17 H H 0 2.238 -0.222 0.841 +C2K H18 H18 H H 0 0.717 -2.448 0.208 +C2K H19 H19 H H 0 1.837 -4.435 0.198 +C2K H25 H25 H H 0 3.943 -7.123 0.732 +C2K H26 H26 H H 0 2.909 -6.619 -0.454 +C2K H27 H27 H H 0 4.553 -5.042 -1.216 +C2K H28 H28 H H 0 5.587 -5.546 -0.029 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C2K CL1 Cl(C[6a]C[6a]2) +C2K CBB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|C<4>,1|H<1>} +C2K CD2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +C2K CG C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>} +C2K CB C(C[6a]C[6a]2)(CCHN)(H)2 +C2K CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C2K CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|C<4>} +C2K CBE C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C2K OAX O(C[6a]C[6a]2)(CCHH) +C2K CAQ C(OC[6a])(CCHH)(H)2 +C2K CAO C(CCHH)(CHHO)(H)2 +C2K CAP C(CCHH)(CHHO)(H)2 +C2K CAR C(OC[6a])(CCHH)(H)2 +C2K OAY O(C[6a]C[6a]2)(CCHH) +C2K CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|H<1>} +C2K CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +C2K CBD C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|O<2>} +C2K CBI C(C[6a]C[6a]2)(F)3 +C2K FAE F(CC[6a]FF) +C2K FAF F(CC[6a]FF) +C2K FAD F(CC[6a]FF) +C2K CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C2K CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +C2K CBG C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +C2K CAZ C(C[6a]C[6a]2)(NCH)(O) +C2K OAB O(CC[6a]N) +C2K N N(CC[6a]O)(CCCH)(H) +C2K CA C(CC[6a]HH)(CNO)(NCH)(H) +C2K C C(NC[3]H)(CCHN)(O) +C2K O O(CCN) +C2K NAW N(C[3]C[3]2C)(CCO)(H) +C2K CBJ C[3](C[3]C[3]HH)2(NCH)(CN) +C2K CAH C(C[3]C[3]2N)(N) +C2K NAA N(CC[3]) +C2K CAS C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C2K CAT C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C2K H1 H(C[6a]C[6a]2) +C2K H2 H(CC[6a]CH) +C2K H3 H(CC[6a]CH) +C2K H4 H(C[6a]C[6a]2) +C2K H5 H(C[6a]C[6a]2) +C2K H6 H(CCHO) +C2K H7 H(CCHO) +C2K H8 H(CCCH) +C2K H9 H(CCCH) +C2K H10 H(CCCH) +C2K H11 H(CCCH) +C2K H12 H(CCHO) +C2K H13 H(CCHO) +C2K H14 H(C[6a]C[6a]2) +C2K H15 H(C[6a]C[6a]2) +C2K H16 H(C[6a]C[6a]2) +C2K H17 H(NCC) +C2K H18 H(CCCN) +C2K H19 H(NC[3]C) +C2K H25 H(C[3]C[3]2H) +C2K H26 H(C[3]C[3]2H) +C2K H27 H(C[3]C[3]2H) +C2K H28 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 -C2K CL1 CBB SINGLE n 1.741 0.0126 1.741 0.0126 -C2K CBI FAD SINGLE n 1.329 0.0183 1.329 0.0183 -C2K CBI FAF SINGLE n 1.329 0.0183 1.329 0.0183 -C2K CBI FAE SINGLE n 1.329 0.0183 1.329 0.0183 -C2K CBD CBI SINGLE n 1.495 0.0100 1.495 0.0100 -C2K OAX CAQ SINGLE n 1.432 0.0101 1.432 0.0101 -C2K CBE OAX SINGLE n 1.367 0.0103 1.367 0.0103 -C2K CAQ CAO SINGLE n 1.506 0.0128 1.506 0.0128 -C2K CAO CAP SINGLE n 1.518 0.0119 1.518 0.0119 -C2K CBB CBE DOUBLE y 1.392 0.0100 1.392 0.0100 -C2K CBB CD2 SINGLE y 1.376 0.0100 1.376 0.0100 -C2K CAN CBD DOUBLE y 1.387 0.0100 1.387 0.0100 -C2K CBD CAJ SINGLE y 1.383 0.0100 1.383 0.0100 -C2K CAK CBE SINGLE y 1.389 0.0100 1.389 0.0100 -C2K CBF CAN SINGLE y 1.387 0.0100 1.387 0.0100 -C2K CD2 CG DOUBLE y 1.385 0.0109 1.385 0.0109 -C2K CAP CAR SINGLE n 1.506 0.0128 1.506 0.0128 -C2K CAR OAY SINGLE n 1.432 0.0101 1.432 0.0101 -C2K CAJ CAL DOUBLE y 1.376 0.0100 1.376 0.0100 -C2K OAY CBF SINGLE n 1.359 0.0100 1.359 0.0100 -C2K CBF CBG DOUBLE y 1.405 0.0100 1.405 0.0100 -C2K CD1 CAK DOUBLE y 1.385 0.0100 1.385 0.0100 -C2K CAL CBG SINGLE y 1.397 0.0100 1.397 0.0100 -C2K CBG CAZ SINGLE n 1.492 0.0102 1.492 0.0102 -C2K CG CD1 SINGLE y 1.385 0.0110 1.385 0.0110 -C2K CG CB SINGLE n 1.508 0.0100 1.508 0.0100 -C2K CAZ N SINGLE n 1.337 0.0101 1.337 0.0101 -C2K N CA SINGLE n 1.446 0.0106 1.446 0.0106 -C2K CB CA SINGLE n 1.532 0.0110 1.532 0.0110 -C2K CAZ OAB DOUBLE n 1.230 0.0114 1.230 0.0114 -C2K CA C SINGLE n 1.525 0.0129 1.525 0.0129 -C2K C O DOUBLE n 1.227 0.0100 1.227 0.0100 -C2K C NAW SINGLE n 1.339 0.0100 1.339 0.0100 -C2K NAW CBJ SINGLE n 1.447 0.0200 1.447 0.0200 -C2K CBJ CAT SINGLE n 1.507 0.0132 1.507 0.0132 -C2K CBJ CAH SINGLE n 1.510 0.0136 1.510 0.0136 -C2K CBJ CAS SINGLE n 1.507 0.0132 1.507 0.0132 -C2K CAS CAT SINGLE n 1.491 0.0140 1.491 0.0140 -C2K CAH NAA SINGLE n 1.464 0.0200 1.464 0.0200 -C2K CD2 H1 SINGLE n 1.082 0.0130 0.937 0.0118 -C2K CB H2 SINGLE n 1.089 0.0100 0.980 0.0164 -C2K CB H3 SINGLE n 1.089 0.0100 0.980 0.0164 -C2K CD1 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -C2K CAK H5 SINGLE n 1.082 0.0130 0.939 0.0114 -C2K CAQ H6 SINGLE n 1.089 0.0100 0.979 0.0131 -C2K CAQ H7 SINGLE n 1.089 0.0100 0.979 0.0131 -C2K CAO H8 SINGLE n 1.089 0.0100 0.980 0.0166 -C2K CAO H9 SINGLE n 1.089 0.0100 0.980 0.0166 -C2K CAP H10 SINGLE n 1.089 0.0100 0.980 0.0166 -C2K CAP H11 SINGLE n 1.089 0.0100 0.980 0.0166 -C2K CAR H12 SINGLE n 1.089 0.0100 0.979 0.0131 -C2K CAR H13 SINGLE n 1.089 0.0100 0.979 0.0131 -C2K CAN H14 SINGLE n 1.082 0.0130 0.945 0.0164 -C2K CAJ H15 SINGLE n 1.082 0.0130 0.943 0.0173 -C2K CAL H16 SINGLE n 1.082 0.0130 0.941 0.0168 -C2K N H17 SINGLE n 1.016 0.0100 0.872 0.0200 -C2K CA H18 SINGLE n 1.089 0.0100 0.988 0.0200 -C2K NAW H19 SINGLE n 1.016 0.0100 0.872 0.0200 -C2K CAH H20 SINGLE n 1.089 0.0100 0.980 0.0132 -C2K CAH H21 SINGLE n 1.089 0.0100 0.980 0.0132 -C2K NAA H22 SINGLE n 1.036 0.0160 0.888 0.0200 -C2K NAA H23 SINGLE n 1.036 0.0160 0.888 0.0200 -C2K CAS H25 SINGLE n 1.089 0.0100 0.978 0.0171 -C2K CAS H26 SINGLE n 1.089 0.0100 0.978 0.0171 -C2K CAT H27 SINGLE n 1.089 0.0100 0.978 0.0171 -C2K CAT H28 SINGLE n 1.089 0.0100 0.978 0.0171 +C2K CAS CAT SINGLE n 1.487 0.0200 1.487 0.0200 +C2K CBJ CAT SINGLE n 1.507 0.0141 1.507 0.0141 +C2K CBJ CAS SINGLE n 1.507 0.0141 1.507 0.0141 +C2K CAH NAA TRIPLE n 1.142 0.0100 1.142 0.0100 +C2K CBJ CAH SINGLE n 1.447 0.0100 1.447 0.0100 +C2K NAW CBJ SINGLE n 1.435 0.0100 1.435 0.0100 +C2K C NAW SINGLE n 1.339 0.0100 1.339 0.0100 +C2K C O DOUBLE n 1.230 0.0100 1.230 0.0100 +C2K CA C SINGLE n 1.529 0.0113 1.529 0.0113 +C2K CAJ CAL DOUBLE y 1.377 0.0100 1.377 0.0100 +C2K CBD CAJ SINGLE y 1.383 0.0127 1.383 0.0127 +C2K CAL CBG SINGLE y 1.398 0.0100 1.398 0.0100 +C2K CBI FAE SINGLE n 1.323 0.0200 1.323 0.0200 +C2K CBI FAD SINGLE n 1.323 0.0200 1.323 0.0200 +C2K CBD CBI SINGLE n 1.500 0.0100 1.500 0.0100 +C2K CBI FAF SINGLE n 1.323 0.0200 1.323 0.0200 +C2K N CA SINGLE n 1.464 0.0200 1.464 0.0200 +C2K CB CA SINGLE n 1.536 0.0156 1.536 0.0156 +C2K CAN CBD DOUBLE y 1.387 0.0100 1.387 0.0100 +C2K CAZ N SINGLE n 1.336 0.0139 1.336 0.0139 +C2K CBG CAZ SINGLE n 1.494 0.0104 1.494 0.0104 +C2K CBF CBG DOUBLE y 1.409 0.0100 1.409 0.0100 +C2K CAZ OAB DOUBLE n 1.230 0.0143 1.230 0.0143 +C2K CG CB SINGLE n 1.509 0.0100 1.509 0.0100 +C2K CBF CAN SINGLE y 1.387 0.0100 1.387 0.0100 +C2K OAY CBF SINGLE n 1.362 0.0100 1.362 0.0100 +C2K CG CD1 DOUBLE y 1.390 0.0116 1.390 0.0116 +C2K CD2 CG SINGLE y 1.390 0.0100 1.390 0.0100 +C2K CAR OAY SINGLE n 1.439 0.0123 1.439 0.0123 +C2K CD1 CAK SINGLE y 1.385 0.0100 1.385 0.0100 +C2K CBB CD2 DOUBLE y 1.376 0.0100 1.376 0.0100 +C2K CAP CAR SINGLE n 1.504 0.0190 1.504 0.0190 +C2K CAK CBE DOUBLE y 1.386 0.0100 1.386 0.0100 +C2K CBB CBE SINGLE y 1.396 0.0100 1.396 0.0100 +C2K CL1 CBB SINGLE n 1.741 0.0100 1.741 0.0100 +C2K CAO CAP SINGLE n 1.520 0.0114 1.520 0.0114 +C2K CBE OAX SINGLE n 1.369 0.0111 1.369 0.0111 +C2K CAQ CAO SINGLE n 1.504 0.0190 1.504 0.0190 +C2K OAX CAQ SINGLE n 1.439 0.0123 1.439 0.0123 +C2K CD2 H1 SINGLE n 1.085 0.0150 0.932 0.0100 +C2K CB H2 SINGLE n 1.092 0.0100 0.979 0.0110 +C2K CB H3 SINGLE n 1.092 0.0100 0.979 0.0110 +C2K CD1 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +C2K CAK H5 SINGLE n 1.085 0.0150 0.939 0.0133 +C2K CAQ H6 SINGLE n 1.092 0.0100 0.983 0.0200 +C2K CAQ H7 SINGLE n 1.092 0.0100 0.983 0.0200 +C2K CAO H8 SINGLE n 1.092 0.0100 0.982 0.0161 +C2K CAO H9 SINGLE n 1.092 0.0100 0.982 0.0161 +C2K CAP H10 SINGLE n 1.092 0.0100 0.982 0.0161 +C2K CAP H11 SINGLE n 1.092 0.0100 0.982 0.0161 +C2K CAR H12 SINGLE n 1.092 0.0100 0.983 0.0200 +C2K CAR H13 SINGLE n 1.092 0.0100 0.983 0.0200 +C2K CAN H14 SINGLE n 1.085 0.0150 0.945 0.0144 +C2K CAJ H15 SINGLE n 1.085 0.0150 0.944 0.0143 +C2K CAL H16 SINGLE n 1.085 0.0150 0.942 0.0169 +C2K N H17 SINGLE n 1.013 0.0120 0.876 0.0200 +C2K CA H18 SINGLE n 1.092 0.0100 0.991 0.0200 +C2K NAW H19 SINGLE n 1.013 0.0120 0.871 0.0200 +C2K CAS H25 SINGLE n 1.092 0.0100 0.979 0.0194 +C2K CAS H26 SINGLE n 1.092 0.0100 0.979 0.0194 +C2K CAT H27 SINGLE n 1.092 0.0100 0.979 0.0194 +C2K CAT H28 SINGLE n 1.092 0.0100 0.979 0.0194 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,125 +224,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C2K CL1 CBB CBE 118.927 1.50 -C2K CL1 CBB CD2 119.485 1.50 -C2K CBE CBB CD2 121.587 1.50 -C2K CBB CD2 CG 119.962 1.50 -C2K CBB CD2 H1 120.047 1.50 -C2K CG CD2 H1 119.992 1.50 -C2K CD2 CG CD1 118.210 1.50 -C2K CD2 CG CB 120.811 1.50 -C2K CD1 CG CB 120.970 1.50 -C2K CG CB CA 113.550 1.83 -C2K CG CB H2 108.862 1.50 -C2K CG CB H3 108.862 1.50 -C2K CA CB H2 108.810 1.50 -C2K CA CB H3 108.810 1.50 -C2K H2 CB H3 107.782 1.50 -C2K CAK CD1 CG 121.641 1.50 -C2K CAK CD1 H4 119.126 1.50 -C2K CG CD1 H4 119.233 1.50 -C2K CBE CAK CD1 120.124 1.50 -C2K CBE CAK H5 119.771 1.50 -C2K CD1 CAK H5 120.105 1.50 -C2K OAX CBE CBB 116.360 1.50 -C2K OAX CBE CAK 125.154 1.50 -C2K CBB CBE CAK 118.486 1.50 -C2K CAQ OAX CBE 117.464 1.77 -C2K OAX CAQ CAO 107.985 2.03 -C2K OAX CAQ H6 109.943 1.50 -C2K OAX CAQ H7 109.943 1.50 -C2K CAO CAQ H6 110.162 1.50 -C2K CAO CAQ H7 110.162 1.50 -C2K H6 CAQ H7 108.474 1.50 -C2K CAQ CAO CAP 113.864 1.85 -C2K CAQ CAO H8 108.916 1.50 -C2K CAQ CAO H9 108.916 1.50 -C2K CAP CAO H8 108.920 1.50 -C2K CAP CAO H9 108.920 1.50 -C2K H8 CAO H9 107.788 1.50 -C2K CAO CAP CAR 113.864 1.85 -C2K CAO CAP H10 108.920 1.50 -C2K CAO CAP H11 108.920 1.50 -C2K CAR CAP H10 108.916 1.50 -C2K CAR CAP H11 108.916 1.50 -C2K H10 CAP H11 107.788 1.50 -C2K CAP CAR OAY 107.985 2.03 -C2K CAP CAR H12 110.162 1.50 -C2K CAP CAR H13 110.162 1.50 -C2K OAY CAR H12 109.943 1.50 -C2K OAY CAR H13 109.943 1.50 -C2K H12 CAR H13 108.474 1.50 -C2K CAR OAY CBF 118.290 1.50 -C2K CAN CBF OAY 122.988 1.50 -C2K CAN CBF CBG 120.343 1.50 -C2K OAY CBF CBG 116.670 1.50 -C2K CBD CAN CBF 120.411 1.50 -C2K CBD CAN H14 119.708 1.50 -C2K CBF CAN H14 119.881 1.50 -C2K CBI CBD CAN 120.405 1.50 -C2K CBI CBD CAJ 120.829 1.50 -C2K CAN CBD CAJ 118.766 1.50 -C2K FAD CBI FAF 105.974 1.50 -C2K FAD CBI FAE 105.974 1.50 -C2K FAD CBI CBD 112.813 1.50 -C2K FAF CBI FAE 105.974 1.50 -C2K FAF CBI CBD 112.813 1.50 -C2K FAE CBI CBD 112.813 1.50 -C2K CBD CAJ CAL 119.974 1.50 -C2K CBD CAJ H15 120.255 1.50 -C2K CAL CAJ H15 119.771 1.50 -C2K CAJ CAL CBG 121.778 1.50 -C2K CAJ CAL H16 119.375 1.50 -C2K CBG CAL H16 118.847 1.50 -C2K CBF CBG CAL 118.728 1.50 -C2K CBF CBG CAZ 123.588 1.50 -C2K CAL CBG CAZ 117.684 3.00 -C2K CBG CAZ N 117.026 1.50 -C2K CBG CAZ OAB 120.321 1.50 -C2K N CAZ OAB 122.654 1.50 -C2K CAZ N CA 121.852 1.50 -C2K CAZ N H17 119.360 1.94 -C2K CA N H17 118.788 1.91 -C2K N CA CB 111.151 1.50 -C2K N CA C 111.445 2.83 -C2K N CA H18 108.209 1.50 -C2K CB CA C 109.509 2.71 -C2K CB CA H18 108.341 1.50 -C2K C CA H18 108.109 1.50 -C2K CA C O 121.141 1.62 -C2K CA C NAW 116.026 2.03 -C2K O C NAW 122.833 1.50 -C2K C NAW CBJ 121.900 2.85 -C2K C NAW H19 118.788 1.89 -C2K CBJ NAW H19 119.313 1.50 -C2K NAW CBJ CAT 118.171 2.10 -C2K NAW CBJ CAH 109.471 3.00 -C2K NAW CBJ CAS 118.171 2.10 -C2K CAT CBJ CAH 120.272 3.00 -C2K CAT CBJ CAS 60.077 2.22 -C2K CAH CBJ CAS 120.272 3.00 -C2K CBJ CAH NAA 110.674 2.42 -C2K CBJ CAH H20 109.257 1.50 -C2K CBJ CAH H21 109.257 1.50 -C2K NAA CAH H20 108.847 1.50 -C2K NAA CAH H21 108.847 1.50 -C2K H20 CAH H21 108.065 1.50 -C2K CAH NAA H22 109.971 3.00 -C2K CAH NAA H23 109.971 3.00 -C2K H22 NAA H23 107.163 3.00 -C2K CBJ CAS CAT 60.077 2.22 -C2K CBJ CAS H25 117.283 1.74 -C2K CBJ CAS H26 117.283 1.74 -C2K CAT CAS H25 117.823 1.50 -C2K CAT CAS H26 117.823 1.50 -C2K H25 CAS H26 114.868 1.50 -C2K CBJ CAT CAS 60.077 2.22 -C2K CBJ CAT H27 117.283 1.74 -C2K CBJ CAT H28 117.283 1.74 -C2K CAS CAT H27 117.823 1.50 -C2K CAS CAT H28 117.823 1.50 -C2K H27 CAT H28 114.868 1.50 +C2K CD2 CBB CBE 121.315 1.50 +C2K CD2 CBB CL1 119.583 1.50 +C2K CBE CBB CL1 119.102 1.50 +C2K CG CD2 CBB 120.444 1.50 +C2K CG CD2 H1 119.888 1.50 +C2K CBB CD2 H1 119.668 1.50 +C2K CB CG CD1 121.137 1.50 +C2K CB CG CD2 120.473 1.50 +C2K CD1 CG CD2 118.390 1.50 +C2K CA CB CG 113.470 3.00 +C2K CA CB H2 108.697 1.50 +C2K CA CB H3 108.697 1.50 +C2K CG CB H2 108.859 1.50 +C2K CG CB H3 108.859 1.50 +C2K H2 CB H3 107.843 2.16 +C2K CG CD1 CAK 121.511 1.50 +C2K CG CD1 H4 119.305 1.50 +C2K CAK CD1 H4 119.184 1.50 +C2K CD1 CAK CBE 119.936 1.50 +C2K CD1 CAK H5 120.184 1.50 +C2K CBE CAK H5 119.880 1.50 +C2K CAK CBE CBB 118.404 1.50 +C2K CAK CBE OAX 125.141 1.50 +C2K CBB CBE OAX 116.455 1.50 +C2K CBE OAX CAQ 117.354 3.00 +C2K CAO CAQ OAX 108.096 3.00 +C2K CAO CAQ H6 110.112 1.50 +C2K CAO CAQ H7 110.112 1.50 +C2K OAX CAQ H6 109.949 1.50 +C2K OAX CAQ H7 109.949 1.50 +C2K H6 CAQ H7 108.429 1.50 +C2K CAP CAO CAQ 113.949 3.00 +C2K CAP CAO H8 108.859 1.50 +C2K CAP CAO H9 108.859 1.50 +C2K CAQ CAO H8 108.920 1.50 +C2K CAQ CAO H9 108.920 1.50 +C2K H8 CAO H9 107.780 1.50 +C2K CAR CAP CAO 113.949 3.00 +C2K CAR CAP H10 108.920 1.50 +C2K CAR CAP H11 108.920 1.50 +C2K CAO CAP H10 108.859 1.50 +C2K CAO CAP H11 108.859 1.50 +C2K H10 CAP H11 107.780 1.50 +C2K OAY CAR CAP 108.096 3.00 +C2K OAY CAR H12 109.949 1.50 +C2K OAY CAR H13 109.949 1.50 +C2K CAP CAR H12 110.112 1.50 +C2K CAP CAR H13 110.112 1.50 +C2K H12 CAR H13 108.429 1.50 +C2K CBF OAY CAR 118.109 2.33 +C2K CBG CBF CAN 119.858 1.50 +C2K CBG CBF OAY 116.990 1.50 +C2K CAN CBF OAY 123.152 1.50 +C2K CBD CAN CBF 120.359 1.50 +C2K CBD CAN H14 120.429 1.50 +C2K CBF CAN H14 119.212 1.50 +C2K CAJ CBD CBI 119.768 1.50 +C2K CAJ CBD CAN 121.180 1.50 +C2K CBI CBD CAN 119.052 1.50 +C2K FAE CBI FAD 105.767 3.00 +C2K FAE CBI CBD 112.985 1.80 +C2K FAE CBI FAF 105.767 3.00 +C2K FAD CBI CBD 112.985 1.80 +C2K FAD CBI FAF 105.767 3.00 +C2K CBD CBI FAF 112.985 1.80 +C2K CAL CAJ CBD 119.938 1.50 +C2K CAL CAJ H15 119.785 1.50 +C2K CBD CAJ H15 120.277 1.50 +C2K CAJ CAL CBG 121.735 1.50 +C2K CAJ CAL H16 119.404 1.50 +C2K CBG CAL H16 118.861 1.50 +C2K CAL CBG CAZ 118.205 3.00 +C2K CAL CBG CBF 116.930 1.50 +C2K CAZ CBG CBF 124.865 2.56 +C2K N CAZ CBG 118.340 2.25 +C2K N CAZ OAB 121.856 1.57 +C2K CBG CAZ OAB 119.804 1.50 +C2K CA N CAZ 121.544 3.00 +C2K CA N H17 117.744 1.50 +C2K CAZ N H17 120.712 3.00 +C2K C CA N 111.290 3.00 +C2K C CA CB 109.261 3.00 +C2K C CA H18 108.193 1.61 +C2K N CA CB 109.364 3.00 +C2K N CA H18 109.850 1.50 +C2K CB CA H18 108.342 2.27 +C2K NAW C O 122.741 1.50 +C2K NAW C CA 116.530 2.83 +C2K O C CA 120.729 1.97 +C2K CBJ NAW C 122.552 3.00 +C2K CBJ NAW H19 118.540 3.00 +C2K C NAW H19 118.908 1.50 +C2K CAT CBJ CAS 59.110 2.02 +C2K CAT CBJ CAH 116.686 2.77 +C2K CAT CBJ NAW 117.852 3.00 +C2K CAS CBJ CAH 116.686 2.77 +C2K CAS CBJ NAW 117.852 3.00 +C2K CAH CBJ NAW 117.419 3.00 +C2K NAA CAH CBJ 180.000 3.00 +C2K CAT CAS CBJ 60.445 1.50 +C2K CAT CAS H25 117.732 1.50 +C2K CAT CAS H26 117.732 1.50 +C2K CBJ CAS H25 116.535 3.00 +C2K CBJ CAS H26 116.535 3.00 +C2K H25 CAS H26 114.841 1.50 +C2K CAS CAT CBJ 60.445 1.50 +C2K CAS CAT H27 117.732 1.50 +C2K CAS CAT H28 117.732 1.50 +C2K CBJ CAT H27 116.535 3.00 +C2K CBJ CAT H28 116.535 3.00 +C2K H27 CAT H28 114.841 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -296,38 +346,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C2K sp3_sp3_31 CAQ CAO CAP CAR 180.000 10.0 3 -C2K sp3_sp3_42 CAO CAP CAR H13 60.000 10.0 3 -C2K sp3_sp3_51 H13 CAR OAY CBF 60.000 10.0 3 -C2K const_45 CAN CBF CBG CAL 0.000 10.0 2 -C2K const_sp2_sp2_2 CBD CAN CBF OAY 180.000 5.0 2 -C2K sp2_sp2_6 N CAZ CBG CAL 0.000 5.0 2 -C2K const_sp2_sp2_6 CBF CAN CBD CBI 180.000 5.0 2 -C2K sp2_sp3_3 CAN CBD CBI FAE 30.000 10.0 6 -C2K const_10 CAL CAJ CBD CBI 180.000 10.0 2 -C2K sp3_sp3_40 CAO CAP CAR OAY 180.000 10.0 3 -C2K const_24 CL1 CBB CBE OAX 0.000 10.0 2 -C2K const_13 CBD CAJ CAL CBG 0.000 10.0 2 -C2K const_18 CAJ CAL CBG CAZ 180.000 10.0 2 -C2K sp2_sp2_7 OAB CAZ CBG CBF 0.000 5.0 2 -C2K sp2_sp3_13 CAZ N CA CB 0.000 10.0 6 -C2K sp2_sp3_15 CAZ N CA H18 -120.000 10.0 6 -C2K sp2_sp3_21 O C CA H18 -120.000 10.0 6 -C2K sp2_sp2_15 O C NAW CBJ 0.000 5.0 2 -C2K const_38 CBB CD2 CG CB 180.000 10.0 2 -C2K sp2_sp3_28 H19 NAW CBJ CAT 180.000 10.0 6 -C2K sp3_sp3_63 NAA CAH CBJ CAS 60.000 10.0 3 -C2K sp3_sp3_73 H25 CAS CBJ NAW 60.000 10.0 3 -C2K sp3_sp3_2 CAS CAT CBJ NAW 180.000 10.0 3 -C2K sp3_sp3_82 H20 CAH NAA H23 180.000 10.0 3 -C2K sp2_sp3_10 CD1 CG CB H2 -30.000 10.0 6 -C2K const_34 CAK CD1 CG CB 180.000 10.0 2 -C2K sp3_sp3_54 N CA CB H3 60.000 10.0 3 -C2K const_29 CBE CAK CD1 CG 0.000 10.0 2 -C2K const_26 CD1 CAK CBE OAX 180.000 10.0 2 -C2K sp3_sp3_22 CAP CAO CAQ OAX 180.000 10.0 3 -C2K sp3_sp3_21 H7 CAQ OAX CBE 60.000 10.0 3 -C2K sp3_sp3_24 CAP CAO CAQ H7 60.000 10.0 3 +C2K sp3_sp3_1 CAQ CAO CAP CAR 180.000 10.0 3 +C2K sp3_sp3_2 CAO CAP CAR H12 -60.000 10.0 3 +C2K sp2_sp3_1 H12 CAR OAY CBF -60.000 20.0 3 +C2K sp2_sp2_1 CAN CBF OAY CAR 0.000 5.0 2 +C2K const_0 H14 CAN CBF CBG 180.000 0.0 1 +C2K const_1 OAY CBF CBG CAZ 0.000 0.0 1 +C2K const_2 CBF CAN CBD CBI 180.000 0.0 1 +C2K sp2_sp3_2 CAJ CBD CBI FAD -90.000 20.0 6 +C2K const_3 CAL CAJ CBD CBI 180.000 0.0 1 +C2K const_4 CL1 CBB CD2 CG 180.000 0.0 1 +C2K sp3_sp3_3 CAQ CAO CAP CAR 180.000 10.0 3 +C2K const_5 CBD CAJ CAL CBG 0.000 0.0 1 +C2K const_6 CAJ CAL CBG CAZ 180.000 0.0 1 +C2K sp2_sp2_2 N CAZ CBG CBF 0.000 5.0 2 +C2K sp2_sp2_3 OAB CAZ N H17 180.000 5.0 2 +C2K sp2_sp3_3 CAZ N CA CB 120.000 20.0 6 +C2K sp2_sp3_4 NAW C CA CB 120.000 20.0 6 +C2K sp2_sp2_4 O C NAW H19 180.000 5.0 2 +C2K const_7 CBB CD2 CG CB 180.000 0.0 1 +C2K sp2_sp3_5 C NAW CBJ CAS -120.000 20.0 6 +C2K sp3_sp3_4 CAT CAS CBJ CAH -60.000 10.0 3 +C2K sp3_sp3_5 CAS CAT CBJ CAH 60.000 10.0 3 +C2K sp2_sp3_6 CD1 CG CB H3 30.000 20.0 6 +C2K const_8 CAK CD1 CG CB 180.000 0.0 1 +C2K sp3_sp3_6 C CA CB H2 -60.000 10.0 3 +C2K const_9 CBE CAK CD1 CG 0.000 0.0 1 +C2K const_10 CD1 CAK CBE OAX 180.000 0.0 1 +C2K sp2_sp2_5 CBB CBE OAX CAQ 0.000 5.0 2 +C2K sp2_sp3_7 H6 CAQ OAX CBE -60.000 20.0 3 +C2K sp3_sp3_7 CAP CAO CAQ H6 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -336,72 +385,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C2K chir_1 CBI FAD FAF FAE both -C2K chir_2 CA N C CB positive -C2K chir_3 CBJ NAW CAH CAT both +C2K chir_1 CA N C CB positive +C2K chir_2 CBI FAE FAD FAF both +C2K chir_3 CBJ NAW CAH 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 -C2K plan-1 CAJ 0.020 -C2K plan-1 CAL 0.020 -C2K plan-1 CAN 0.020 -C2K plan-1 CAZ 0.020 -C2K plan-1 CBD 0.020 -C2K plan-1 CBF 0.020 -C2K plan-1 CBG 0.020 -C2K plan-1 CBI 0.020 -C2K plan-1 H14 0.020 -C2K plan-1 H15 0.020 -C2K plan-1 H16 0.020 -C2K plan-1 OAY 0.020 -C2K plan-2 CAK 0.020 -C2K plan-2 CB 0.020 -C2K plan-2 CBB 0.020 -C2K plan-2 CBE 0.020 -C2K plan-2 CD1 0.020 -C2K plan-2 CD2 0.020 -C2K plan-2 CG 0.020 -C2K plan-2 CL1 0.020 -C2K plan-2 H1 0.020 -C2K plan-2 H4 0.020 -C2K plan-2 H5 0.020 -C2K plan-2 OAX 0.020 -C2K plan-3 CAZ 0.020 -C2K plan-3 CBG 0.020 -C2K plan-3 N 0.020 -C2K plan-3 OAB 0.020 -C2K plan-4 CA 0.020 -C2K plan-4 CAZ 0.020 -C2K plan-4 H17 0.020 -C2K plan-4 N 0.020 -C2K plan-5 C 0.020 -C2K plan-5 CA 0.020 -C2K plan-5 NAW 0.020 -C2K plan-5 O 0.020 -C2K plan-6 C 0.020 -C2K plan-6 CBJ 0.020 -C2K plan-6 H19 0.020 -C2K plan-6 NAW 0.020 +C2K plan-1 CAJ 0.020 +C2K plan-1 CAL 0.020 +C2K plan-1 CAN 0.020 +C2K plan-1 CAZ 0.020 +C2K plan-1 CBD 0.020 +C2K plan-1 CBF 0.020 +C2K plan-1 CBG 0.020 +C2K plan-1 CBI 0.020 +C2K plan-1 H14 0.020 +C2K plan-1 H15 0.020 +C2K plan-1 H16 0.020 +C2K plan-1 OAY 0.020 +C2K plan-2 CAK 0.020 +C2K plan-2 CB 0.020 +C2K plan-2 CBB 0.020 +C2K plan-2 CBE 0.020 +C2K plan-2 CD1 0.020 +C2K plan-2 CD2 0.020 +C2K plan-2 CG 0.020 +C2K plan-2 CL1 0.020 +C2K plan-2 H1 0.020 +C2K plan-2 H4 0.020 +C2K plan-2 H5 0.020 +C2K plan-2 OAX 0.020 +C2K plan-3 CAZ 0.020 +C2K plan-3 CBG 0.020 +C2K plan-3 N 0.020 +C2K plan-3 OAB 0.020 +C2K plan-4 CA 0.020 +C2K plan-4 CAZ 0.020 +C2K plan-4 H17 0.020 +C2K plan-4 N 0.020 +C2K plan-5 C 0.020 +C2K plan-5 CA 0.020 +C2K plan-5 NAW 0.020 +C2K plan-5 O 0.020 +C2K plan-6 C 0.020 +C2K plan-6 CBJ 0.020 +C2K plan-6 H19 0.020 +C2K plan-6 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 +C2K ring-1 CBF YES +C2K ring-1 CAN YES +C2K ring-1 CBD YES +C2K ring-1 CAJ YES +C2K ring-1 CAL YES +C2K ring-1 CBG YES +C2K ring-2 CBB YES +C2K ring-2 CD2 YES +C2K ring-2 CG YES +C2K ring-2 CD1 YES +C2K ring-2 CAK YES +C2K ring-2 CBE YES +C2K ring-3 CBJ NO +C2K ring-3 CAS NO +C2K ring-3 CAT NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C2K InChI InChI 1.03 InChI=1S/C25H27ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12,14,30H2,(H,31,33)(H,32,34)/t19-/m0/s1 -C2K InChIKey InChI 1.03 BNWIQPLOOOQIPB-IBGZPJMESA-N -C2K SMILES_CANONICAL CACTVS 3.385 NCC1(CC1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3 -C2K SMILES CACTVS 3.385 NCC1(CC1)NC(=O)[CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3 -C2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl -C2K SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl +C2K InChI InChI 1.06 "InChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/m0/s1" +C2K InChIKey InChI 1.06 XAPRSGPLBWSEHV-IBGZPJMESA-N +C2K SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc2C(=O)N[C@@H](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N" +C2K SMILES CACTVS 3.385 "FC(F)(F)c1ccc2C(=O)N[CH](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N" +C2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)C#N)Cl" +C2K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)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 -C2K acedrg 243 "dictionary generator" -C2K acedrg_database 11 "data source" -C2K rdkit 2017.03.2 "Chemoinformatics tool" -C2K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2K acedrg 314 "dictionary generator" +C2K acedrg_database 12 "data source" +C2K rdkit 2023.03.3 "Chemoinformatics tool" +C2K servalcat 0.4.102 'optimization tool' diff --git a/c/CFD.cif b/c/CFD.cif index 59b50c0bb4..4308c799dd 100644 --- a/c/CFD.cif +++ b/c/CFD.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFD CFD (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal NON-POLYMER 25 10 . +CFD CFD "(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal" NON-POLYMER 25 11 . data_comp_CFD loop_ @@ -20,66 +20,96 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFD N N N NT2 0 11.468 2.933 0.544 -CFD CA CA C CH1 0 12.688 3.721 0.725 -CFD C C C C1 0 10.920 7.835 1.995 -CFD O O O O 0 10.570 8.727 2.709 -CFD CB2 CB2 C CH3 0 13.809 2.853 1.292 -CFD CB1 CB1 C C 0 12.419 4.949 1.590 -CFD CG1 CG1 C C1 0 12.624 6.186 1.132 -CFD CG2 CG2 C CH3 0 11.915 4.652 2.979 -CFD CD CD C CH1 0 12.414 7.494 1.851 -CFD CE CE C CH3 0 13.118 8.626 1.111 -CFD H HN H H 0 10.848 3.429 0.116 -CFD H2 HNA H H 0 11.646 2.215 0.027 -CFD HA HA H H 0 12.977 4.022 -0.173 -CFD HC H H H 0 10.276 7.331 1.512 -CFD HB2 HB2 H H 0 14.312 3.353 1.957 -CFD HB2A HB2A H H 0 14.406 2.586 0.573 -CFD HB2B HB2B H H 0 13.430 2.059 1.706 -CFD H1G1 H1G1 H H 0 12.940 6.254 0.241 -CFD HG2 HG2 H H 0 11.670 5.472 3.432 -CFD HG2A HG2A H H 0 12.610 4.203 3.488 -CFD HG2B HG2B H H 0 11.136 4.075 2.927 -CFD HD HD H H 0 12.801 7.424 2.748 -CFD HE HE H H 0 14.064 8.421 1.028 -CFD HEA HEA H H 0 13.010 9.455 1.607 -CFD HEB HEB H H 0 12.730 8.726 0.226 +CFD N N N N32 0 -2.405 -0.030 1.355 +CFD CA CA C CH1 0 -2.054 -0.187 -0.066 +CFD C C C C 0 2.655 -0.256 -0.831 +CFD O O O O 0 3.320 0.375 -1.683 +CFD CB2 CB2 C CH3 0 -2.243 -1.651 -0.466 +CFD CB1 CB1 C C 0 -0.672 0.350 -0.445 +CFD CG1 CG1 C C1 0 0.392 0.073 0.332 +CFD CG2 CG2 C CH3 0 -0.583 1.164 -1.724 +CFD CD CD C CH1 0 1.846 0.567 0.190 +CFD CE CE C CH3 0 2.569 0.558 1.535 +CFD OXT OXT O OC -1 2.624 -1.510 -0.776 +CFD H H H H 0 -2.201 0.812 1.629 +CFD H2 H2 H H 0 -3.301 -0.137 1.479 +CFD HA HA H H 0 -2.737 0.332 -0.553 +CFD HB2 HB2 H H 0 -2.010 -1.765 -1.403 +CFD HB2A HB2A H H 0 -3.171 -1.908 -0.331 +CFD HB2B HB2B H H 0 -1.670 -2.214 0.080 +CFD H1G1 H1G1 H H 0 0.240 -0.530 1.053 +CFD HG2 HG2 H H 0 -1.442 1.197 -2.174 +CFD HG2A HG2A H H 0 0.065 0.761 -2.321 +CFD HG2B HG2B H H 0 -0.303 2.068 -1.514 +CFD HD HD H H 0 1.841 1.513 -0.104 +CFD HE HE H H 0 2.076 1.103 2.172 +CFD HEA HEA H H 0 3.464 0.920 1.423 +CFD HEB HEB H H 0 2.626 -0.354 1.865 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CFD N N(CCCH)(H)2 +CFD CA C(CH3)(CCC)(NHH)(H) +CFD C C(CCCH)(O)2 +CFD O O(CCO) +CFD CB2 C(CCHN)(H)3 +CFD CB1 C(CCHN)(CH3)(CCH) +CFD CG1 C(CCCH)(CCC)(H) +CFD CG2 C(CCC)(H)3 +CFD CD C(CH3)(CCH)(COO)(H) +CFD CE C(CCCH)(H)3 +CFD OXT O(CCO) +CFD H H(NCH) +CFD H2 H(NCH) +CFD HA H(CCCN) +CFD HB2 H(CCHH) +CFD HB2A H(CCHH) +CFD HB2B H(CCHH) +CFD H1G1 H(CCC) +CFD HG2 H(CCHH) +CFD HG2A H(CCHH) +CFD HG2B H(CCHH) +CFD HD H(CC3) +CFD HE H(CCHH) +CFD HEA H(CCHH) +CFD HEB 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 -CFD N CA SINGLE n 1.463 0.0141 1.463 0.0141 -CFD CA CB2 SINGLE n 1.524 0.0118 1.524 0.0118 -CFD CA CB1 SINGLE n 1.513 0.0193 1.513 0.0193 -CFD C CD SINGLE n 1.539 0.0100 1.539 0.0100 -CFD C O DOUBLE n 1.195 0.0200 1.195 0.0200 -CFD CB1 CG1 DOUBLE n 1.330 0.0100 1.330 0.0100 -CFD CB1 CG2 SINGLE n 1.499 0.0156 1.499 0.0156 -CFD CG1 CD SINGLE n 1.506 0.0100 1.506 0.0100 -CFD CD CE SINGLE n 1.523 0.0200 1.523 0.0200 -CFD N H SINGLE n 1.036 0.0160 0.902 0.0200 -CFD N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -CFD CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -CFD C HC SINGLE n 1.082 0.0130 0.950 0.0200 -CFD CB2 HB2 SINGLE n 1.089 0.0100 0.972 0.0152 -CFD CB2 HB2A SINGLE n 1.089 0.0100 0.972 0.0152 -CFD CB2 HB2B SINGLE n 1.089 0.0100 0.972 0.0152 -CFD CG1 H1G1 SINGLE n 1.082 0.0130 0.947 0.0200 -CFD CG2 HG2 SINGLE n 1.089 0.0100 0.971 0.0140 -CFD CG2 HG2A SINGLE n 1.089 0.0100 0.971 0.0140 -CFD CG2 HG2B SINGLE n 1.089 0.0100 0.971 0.0140 -CFD CD HD SINGLE n 1.089 0.0100 0.979 0.0200 -CFD CE HE SINGLE n 1.089 0.0100 0.972 0.0161 -CFD CE HEA SINGLE n 1.089 0.0100 0.972 0.0161 -CFD CE HEB SINGLE n 1.089 0.0100 0.972 0.0161 +CFD N CA SINGLE n 1.463 0.0162 1.463 0.0162 +CFD CA CB2 SINGLE n 1.515 0.0200 1.515 0.0200 +CFD CA CB1 SINGLE n 1.517 0.0100 1.517 0.0100 +CFD C CD SINGLE n 1.538 0.0100 1.538 0.0100 +CFD C O DOUBLE n 1.251 0.0189 1.251 0.0189 +CFD CB1 CG1 DOUBLE n 1.330 0.0111 1.330 0.0111 +CFD CB1 CG2 SINGLE n 1.509 0.0100 1.509 0.0100 +CFD CG1 CD SINGLE n 1.509 0.0200 1.509 0.0200 +CFD CD CE SINGLE n 1.523 0.0137 1.523 0.0137 +CFD C OXT SINGLE n 1.251 0.0189 1.251 0.0189 +CFD N H SINGLE n 1.018 0.0520 0.908 0.0200 +CFD N H2 SINGLE n 1.018 0.0520 0.908 0.0200 +CFD CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +CFD CB2 HB2 SINGLE n 1.092 0.0100 0.972 0.0148 +CFD CB2 HB2A SINGLE n 1.092 0.0100 0.972 0.0148 +CFD CB2 HB2B SINGLE n 1.092 0.0100 0.972 0.0148 +CFD CG1 H1G1 SINGLE n 1.085 0.0150 0.947 0.0200 +CFD CG2 HG2 SINGLE n 1.092 0.0100 0.969 0.0191 +CFD CG2 HG2A SINGLE n 1.092 0.0100 0.969 0.0191 +CFD CG2 HG2B SINGLE n 1.092 0.0100 0.969 0.0191 +CFD CD HD SINGLE n 1.092 0.0100 0.991 0.0200 +CFD CE HE SINGLE n 1.092 0.0100 0.972 0.0167 +CFD CE HEA SINGLE n 1.092 0.0100 0.972 0.0167 +CFD CE HEB SINGLE n 1.092 0.0100 0.972 0.0167 loop_ _chem_comp_angle.comp_id @@ -88,48 +118,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFD CA N H 109.453 3.00 -CFD CA N H2 109.453 3.00 -CFD H N H2 107.559 3.00 -CFD N CA CB2 111.883 2.59 -CFD N CA CB1 112.134 2.59 -CFD N CA HA 108.372 1.54 -CFD CB2 CA CB1 111.511 2.91 -CFD CB2 CA HA 108.342 1.50 -CFD CB1 CA HA 109.227 1.50 -CFD CD C O 120.352 1.60 -CFD CD C HC 119.610 2.53 -CFD O C HC 120.037 1.69 -CFD CA CB2 HB2 109.572 1.50 -CFD CA CB2 HB2A 109.572 1.50 -CFD CA CB2 HB2B 109.572 1.50 -CFD HB2 CB2 HB2A 109.386 1.50 -CFD HB2 CB2 HB2B 109.386 1.50 -CFD HB2A CB2 HB2B 109.386 1.50 -CFD CA CB1 CG1 122.289 3.00 -CFD CA CB1 CG2 115.746 2.45 -CFD CG1 CB1 CG2 121.964 1.73 -CFD CB1 CG1 CD 125.613 3.00 -CFD CB1 CG1 H1G1 116.833 1.50 -CFD CD CG1 H1G1 117.554 2.09 -CFD CB1 CG2 HG2 109.586 1.50 -CFD CB1 CG2 HG2A 109.586 1.50 -CFD CB1 CG2 HG2B 109.586 1.50 -CFD HG2 CG2 HG2A 109.342 1.50 -CFD HG2 CG2 HG2B 109.342 1.50 -CFD HG2A CG2 HG2B 109.342 1.50 -CFD C CD CG1 111.575 3.00 -CFD C CD CE 109.294 1.70 -CFD C CD HD 108.186 1.50 -CFD CG1 CD CE 110.138 1.50 -CFD CG1 CD HD 108.523 1.50 -CFD CE CD HD 108.406 1.60 -CFD CD CE HE 109.571 1.50 -CFD CD CE HEA 109.571 1.50 -CFD CD CE HEB 109.571 1.50 -CFD HE CE HEA 109.411 1.50 -CFD HE CE HEB 109.411 1.50 -CFD HEA CE HEB 109.411 1.50 +CFD CA N H 109.631 3.00 +CFD CA N H2 109.631 3.00 +CFD H N H2 108.140 3.00 +CFD N CA CB2 108.582 3.00 +CFD N CA CB1 112.086 3.00 +CFD N CA HA 108.674 3.00 +CFD CB2 CA CB1 111.339 3.00 +CFD CB2 CA HA 108.530 2.75 +CFD CB1 CA HA 107.314 2.02 +CFD CD C O 118.029 2.41 +CFD CD C OXT 118.029 2.41 +CFD O C OXT 123.943 2.39 +CFD CA CB2 HB2 109.528 1.50 +CFD CA CB2 HB2A 109.528 1.50 +CFD CA CB2 HB2B 109.528 1.50 +CFD HB2 CB2 HB2A 109.365 1.60 +CFD HB2 CB2 HB2B 109.365 1.60 +CFD HB2A CB2 HB2B 109.365 1.60 +CFD CA CB1 CG1 120.944 3.00 +CFD CA CB1 CG2 116.932 3.00 +CFD CG1 CB1 CG2 122.124 3.00 +CFD CB1 CG1 CD 126.040 1.50 +CFD CB1 CG1 H1G1 116.244 1.50 +CFD CD CG1 H1G1 117.715 3.00 +CFD CB1 CG2 HG2 109.606 1.50 +CFD CB1 CG2 HG2A 109.606 1.50 +CFD CB1 CG2 HG2B 109.606 1.50 +CFD HG2 CG2 HG2A 109.310 2.16 +CFD HG2 CG2 HG2B 109.310 2.16 +CFD HG2A CG2 HG2B 109.310 2.16 +CFD C CD CG1 110.957 3.00 +CFD C CD CE 109.088 3.00 +CFD C CD HD 108.461 1.50 +CFD CG1 CD CE 110.509 1.50 +CFD CG1 CD HD 108.079 2.99 +CFD CE CD HD 108.097 3.00 +CFD CD CE HE 109.307 1.50 +CFD CD CE HEA 109.307 1.50 +CFD CD CE HEB 109.307 1.50 +CFD HE CE HEA 109.390 1.50 +CFD HE CE HEB 109.390 1.50 +CFD HEA CE HEB 109.390 1.50 loop_ _chem_comp_tor.comp_id @@ -141,14 +171,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CFD sp3_sp3_1 CB2 CA N H 180.000 10.0 3 -CFD sp3_sp3_7 N CA CB2 HB2 180.000 10.0 3 -CFD sp2_sp3_1 CG1 CB1 CA N 0.000 10.0 6 -CFD sp2_sp3_7 O C CD CG1 0.000 10.0 6 -CFD sp2_sp2_1 CA CB1 CG1 CD 180.000 5.0 2 -CFD sp2_sp3_13 CA CB1 CG2 HG2 0.000 10.0 6 -CFD sp2_sp3_19 CB1 CG1 CD C 0.000 10.0 6 -CFD sp3_sp3_16 C CD CE HE 180.000 10.0 3 +CFD sp3_sp3_1 CB2 CA N H 180.000 10.0 3 +CFD sp3_sp3_2 N CA CB2 HB2 180.000 10.0 3 +CFD sp2_sp3_1 CG1 CB1 CA N 0.000 20.0 6 +CFD sp2_sp3_2 O C CD CG1 0.000 20.0 6 +CFD sp2_sp2_1 CA CB1 CG1 CD 180.000 5.0 2 +CFD sp2_sp3_3 CA CB1 CG2 HG2 0.000 20.0 6 +CFD sp2_sp3_4 CB1 CG1 CD C 0.000 20.0 6 +CFD sp3_sp3_3 C CD CE HE 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -168,8 +198,8 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CFD plan-1 C 0.020 CFD plan-1 CD 0.020 -CFD plan-1 HC 0.020 CFD plan-1 O 0.020 +CFD plan-1 OXT 0.020 CFD plan-2 CA 0.020 CFD plan-2 CB1 0.020 CFD plan-2 CG1 0.020 @@ -185,20 +215,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CFD SMILES ACDLabs 10.04 O=CC(\C=C(/C)C(N)C)C -CFD SMILES_CANONICAL CACTVS 3.341 C[C@@H](N)/C(C)=C/[C@@H](C)C=O -CFD SMILES CACTVS 3.341 C[CH](N)C(C)=C[CH](C)C=O -CFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](\C=C(/C)\[C@@H](C)N)C=O -CFD SMILES "OpenEye OEToolkits" 1.5.0 CC(C=C(C)C(C)N)C=O -CFD InChI InChI 1.03 InChI=1S/C8H15NO/c1-6(5-10)4-7(2)8(3)9/h4-6,8H,9H2,1-3H3/b7-4+/t6-,8-/m1/s1 -CFD InChIKey InChI 1.03 JOQXFXDINIKPSH-AIVTYHFNSA-N +CFD SMILES ACDLabs 10.04 "O=CC(\C=C(/C)C(N)C)C" +CFD InChI InChI 1.06 "InChI=1S/C8H15NO2/c1-5(7(3)9)4-6(2)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/b5-4+/t6-,7-/m1/s1" +CFD InChIKey InChI 1.06 LUYKEALMMZKHMP-XIMOZBJHSA-N +CFD SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O" +CFD SMILES CACTVS 3.385 "C[CH](N)C(C)=C[CH](C)C(O)=O" +CFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](/C=C(\C)/[C@@H](C)N)C(=O)O" +CFD SMILES "OpenEye OEToolkits" 2.0.7 "CC(C=C(C)C(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 -CFD acedrg 243 "dictionary generator" -CFD acedrg_database 11 "data source" -CFD rdkit 2017.03.2 "Chemoinformatics tool" -CFD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFD acedrg 314 "dictionary generator" +CFD acedrg_database 12 "data source" +CFD rdkit 2023.03.3 "Chemoinformatics tool" +CFD servalcat 0.4.102 'optimization tool' diff --git a/c/CR0.cif b/c/CR0.cif index 6074feb8d7..dd3979fcf2 100644 --- a/c/CR0.cif +++ b/c/CR0.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CR0 CR0 "[2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE" NON-POLYMER 40 19 . +CR0 CR0 "[2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE" NON-POLYMER 40 20 . data_comp_CR0 loop_ @@ -20,97 +20,142 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CR0 N1 N1 N NT2 0 24.925 26.982 35.649 -CR0 CA1 CA1 C CH1 0 25.036 25.661 36.298 -CR0 CB1 CB1 C CH1 0 26.186 24.844 35.676 -CR0 CG1 CG1 C CH3 0 25.929 24.467 34.246 -CR0 OG1 OG1 O OH1 0 27.395 25.596 35.751 -CR0 C1 C1 C CT 0 25.156 25.837 37.829 -CR0 N2 N2 N NRD5 0 26.378 26.590 38.163 -CR0 N3 N3 N NR5 0 24.119 26.720 38.345 -CR0 C2 C2 C CR5 0 24.657 27.834 38.879 -CR0 O2 O2 O O 0 24.045 28.768 39.385 -CR0 CA2 CA2 C CR5 0 26.040 27.697 38.741 -CR0 CA3 CA3 C CH2 0 22.696 26.444 38.296 -CR0 C3 C3 C C1 0 22.102 26.210 39.682 -CR0 O3 O3 O O 0 21.232 26.889 40.129 -CR0 CB2 CB2 C CH2 0 27.094 28.668 39.183 -CR0 CG2 CG2 C CH1 0 27.667 29.493 38.022 -CR0 CD1 CD1 C CH3 0 26.636 30.482 37.500 -CR0 CD2 CD2 C CH3 0 28.929 30.215 38.462 -CR0 OE1 OE1 O OH1 0 25.130 24.600 38.471 -CR0 H HN11 H H 0 25.729 27.340 35.529 -CR0 H2 HN12 H H 0 24.546 26.901 34.850 -CR0 HA1 HA1 H H 0 24.200 25.169 36.103 -CR0 HB1 HB1 H H 0 26.307 24.017 36.210 -CR0 HG11 HG11 H H 0 26.635 23.872 33.934 -CR0 HG12 HG12 H H 0 25.915 25.270 33.695 -CR0 HG13 HG13 H H 0 25.070 24.013 34.178 -CR0 HG1 HG1 H H 0 28.056 25.067 35.712 -CR0 HA31 HA31 H H 0 22.539 25.655 37.748 -CR0 HA32 HA32 H H 0 22.244 27.199 37.882 -CR0 H3 H3 H H 0 22.476 25.485 40.163 -CR0 HB21 HB21 H H 0 27.831 28.173 39.611 -CR0 HB22 HB22 H H 0 26.711 29.283 39.851 -CR0 HG2 HG2 H H 0 27.903 28.874 37.285 -CR0 HD11 HD11 H H 0 27.074 31.134 36.926 -CR0 HD12 HD12 H H 0 26.217 30.941 38.249 -CR0 HD13 HD13 H H 0 25.957 30.006 36.991 -CR0 HD21 HD21 H H 0 29.585 29.564 38.768 -CR0 HD22 HD22 H H 0 28.716 30.827 39.187 -CR0 HD23 HD23 H H 0 29.295 30.715 37.711 -CR0 HE1 HE1 H H 0 25.222 24.705 39.305 +CR0 N1 N1 N N32 0 0.879 -0.598 1.707 +CR0 CA1 CA1 C CH1 0 1.870 0.104 0.857 +CR0 CB1 CB1 C CH1 0 2.911 -0.889 0.292 +CR0 CG1 CG1 C CH3 0 3.879 -1.465 1.311 +CR0 OG1 OG1 O OH1 0 2.200 -1.931 -0.393 +CR0 C1 C1 C CT 0 1.151 1.013 -0.204 +CR0 N2 N2 N NRD5 0 0.282 0.193 -1.063 +CR0 N3 N3 N NH0 0 0.149 1.926 0.361 +CR0 C2 C2 C CR5 0 -1.100 1.546 -0.037 +CR0 O2 O2 O O 0 -2.160 2.060 0.308 +CR0 CA2 CA2 C CR5 0 -0.959 0.514 -0.935 +CR0 CA3 CA3 C CH2 0 0.404 3.076 1.207 +CR0 C3 C3 C C 0 0.244 4.391 0.452 +CR0 O3 O3 O O 0 -0.808 5.034 0.648 +CR0 CB2 CB2 C CH2 0 -2.027 -0.192 -1.707 +CR0 CG2 CG2 C CH1 0 -2.805 -1.232 -0.872 +CR0 CD1 CD1 C CH3 0 -2.061 -2.582 -0.816 +CR0 CD2 CD2 C CH3 0 -4.243 -1.410 -1.396 +CR0 OE1 OE1 O OH1 0 2.084 1.716 -0.960 +CR0 OXT OXT O OC -1 1.181 4.719 -0.303 +CR0 H H H H 0 0.398 -0.029 2.186 +CR0 H2 H2 H H 0 0.317 -1.087 1.223 +CR0 HA1 HA1 H H 0 2.344 0.694 1.492 +CR0 HB1 HB1 H H 0 3.457 -0.418 -0.388 +CR0 HG11 HG11 H H 0 4.488 -2.079 0.867 +CR0 HG12 HG12 H H 0 3.384 -1.943 1.999 +CR0 HG13 HG13 H H 0 4.389 -0.745 1.721 +CR0 HG1 HG1 H H 0 2.736 -2.409 -0.879 +CR0 HA31 HA31 H H 0 1.317 3.026 1.563 +CR0 HA32 HA32 H H 0 -0.223 3.063 1.962 +CR0 HB21 HB21 H H 0 -1.629 -0.633 -2.475 +CR0 HB22 HB22 H H 0 -2.650 0.471 -2.045 +CR0 HG2 HG2 H H 0 -2.871 -0.895 0.055 +CR0 HD11 HD11 H H 0 -2.558 -3.208 -0.261 +CR0 HD12 HD12 H H 0 -1.176 -2.451 -0.434 +CR0 HD13 HD13 H H 0 -1.973 -2.948 -1.714 +CR0 HD21 HD21 H H 0 -4.708 -0.555 -1.370 +CR0 HD22 HD22 H H 0 -4.720 -2.048 -0.837 +CR0 HD23 HD23 H H 0 -4.223 -1.736 -2.313 +CR0 HE1 HE1 H H 0 1.695 2.184 -1.537 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CR0 N1 N(CC[5]CH)(H)2 +CR0 CA1 C(C[5]N[5]2O)(CCHO)(NHH)(H) +CR0 CB1 C(CC[5]HN)(CH3)(OH)(H) +CR0 CG1 C(CCHO)(H)3 +CR0 OG1 O(CCCH)(H) +CR0 C1 C[5](N[5]C[5]C)(N[5]C[5])(CCHN)(OH){1|C<4>,1|O<1>} +CR0 N2 N[5](C[5]N[5]CO)(C[5]C[5]C){1|C<4>,1|O<1>} +CR0 N3 N[5](C[5]N[5]CO)(C[5]C[5]O)(CCHH){1|C<4>} +CR0 C2 C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<2>} +CR0 O2 O(C[5]C[5]N[5]) +CR0 CA2 C[5](C[5]N[5]O)(N[5]C[5])(CCHH){1|O<2>,2|C<4>} +CR0 CA3 C(N[5]C[5]2)(COO)(H)2 +CR0 C3 C(CN[5]HH)(O)2 +CR0 O3 O(CCO) +CR0 CB2 C(C[5]C[5]N[5])(CCCH)(H)2 +CR0 CG2 C(CC[5]HH)(CH3)2(H) +CR0 CD1 C(CCCH)(H)3 +CR0 CD2 C(CCCH)(H)3 +CR0 OE1 O(C[5]N[5]2C)(H) +CR0 OXT O(CCO) +CR0 H H(NCH) +CR0 H2 H(NCH) +CR0 HA1 H(CC[5]CN) +CR0 HB1 H(CCCO) +CR0 HG11 H(CCHH) +CR0 HG12 H(CCHH) +CR0 HG13 H(CCHH) +CR0 HG1 H(OC) +CR0 HA31 H(CN[5]CH) +CR0 HA32 H(CN[5]CH) +CR0 HB21 H(CC[5]CH) +CR0 HB22 H(CC[5]CH) +CR0 HG2 H(CC3) +CR0 HD11 H(CCHH) +CR0 HD12 H(CCHH) +CR0 HD13 H(CCHH) +CR0 HD21 H(CCHH) +CR0 HD22 H(CCHH) +CR0 HD23 H(CCHH) +CR0 HE1 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 -CR0 N1 CA1 SINGLE n 1.473 0.0130 1.473 0.0130 -CR0 CA1 CB1 SINGLE n 1.539 0.0100 1.539 0.0100 -CR0 CA1 C1 SINGLE n 1.536 0.0180 1.536 0.0180 -CR0 CB1 CG1 SINGLE n 1.501 0.0160 1.501 0.0160 -CR0 CB1 OG1 SINGLE n 1.424 0.0199 1.424 0.0199 -CR0 C1 N2 SINGLE n 1.470 0.0200 1.470 0.0200 -CR0 C1 N3 SINGLE n 1.458 0.0161 1.458 0.0161 -CR0 C1 OE1 SINGLE n 1.392 0.0130 1.392 0.0130 -CR0 N2 CA2 DOUBLE n 1.287 0.0158 1.287 0.0158 -CR0 N3 C2 SINGLE n 1.349 0.0100 1.349 0.0100 -CR0 N3 CA3 SINGLE n 1.447 0.0116 1.447 0.0116 -CR0 C2 O2 DOUBLE n 1.226 0.0123 1.226 0.0123 -CR0 C2 CA2 SINGLE n 1.392 0.0167 1.392 0.0167 -CR0 CA2 CB2 SINGLE n 1.499 0.0100 1.499 0.0100 -CR0 CA3 C3 SINGLE n 1.526 0.0198 1.526 0.0198 -CR0 C3 O3 DOUBLE n 1.191 0.0200 1.191 0.0200 -CR0 CB2 CG2 SINGLE n 1.533 0.0127 1.533 0.0127 -CR0 CG2 CD1 SINGLE n 1.519 0.0129 1.519 0.0129 -CR0 CG2 CD2 SINGLE n 1.519 0.0129 1.519 0.0129 -CR0 N1 H SINGLE n 1.036 0.0160 0.888 0.0200 -CR0 N1 H2 SINGLE n 1.036 0.0160 0.888 0.0200 -CR0 CA1 HA1 SINGLE n 1.089 0.0100 0.990 0.0141 -CR0 CB1 HB1 SINGLE n 1.089 0.0100 0.992 0.0184 -CR0 CG1 HG11 SINGLE n 1.089 0.0100 0.974 0.0145 -CR0 CG1 HG12 SINGLE n 1.089 0.0100 0.974 0.0145 -CR0 CG1 HG13 SINGLE n 1.089 0.0100 0.974 0.0145 -CR0 OG1 HG1 SINGLE n 0.970 0.0120 0.848 0.0200 -CR0 CA3 HA31 SINGLE n 1.089 0.0100 0.973 0.0121 -CR0 CA3 HA32 SINGLE n 1.089 0.0100 0.973 0.0121 -CR0 C3 H3 SINGLE n 1.082 0.0130 0.947 0.0200 -CR0 CB2 HB21 SINGLE n 1.089 0.0100 0.986 0.0100 -CR0 CB2 HB22 SINGLE n 1.089 0.0100 0.986 0.0100 -CR0 CG2 HG2 SINGLE n 1.089 0.0100 0.991 0.0190 -CR0 CD1 HD11 SINGLE n 1.089 0.0100 0.973 0.0146 -CR0 CD1 HD12 SINGLE n 1.089 0.0100 0.973 0.0146 -CR0 CD1 HD13 SINGLE n 1.089 0.0100 0.973 0.0146 -CR0 CD2 HD21 SINGLE n 1.089 0.0100 0.973 0.0146 -CR0 CD2 HD22 SINGLE n 1.089 0.0100 0.973 0.0146 -CR0 CD2 HD23 SINGLE n 1.089 0.0100 0.973 0.0146 -CR0 OE1 HE1 SINGLE n 0.970 0.0120 0.844 0.0200 +CR0 N1 CA1 SINGLE n 1.473 0.0145 1.473 0.0145 +CR0 CA1 CB1 SINGLE n 1.535 0.0109 1.535 0.0109 +CR0 CA1 C1 SINGLE n 1.538 0.0183 1.538 0.0183 +CR0 CB1 CG1 SINGLE n 1.500 0.0200 1.500 0.0200 +CR0 CB1 OG1 SINGLE n 1.427 0.0184 1.427 0.0184 +CR0 C1 N2 SINGLE n 1.471 0.0154 1.471 0.0154 +CR0 C1 N3 SINGLE n 1.459 0.0179 1.459 0.0179 +CR0 C1 OE1 SINGLE n 1.387 0.0137 1.387 0.0137 +CR0 N2 CA2 DOUBLE n 1.286 0.0100 1.286 0.0100 +CR0 N3 C2 SINGLE n 1.357 0.0191 1.357 0.0191 +CR0 N3 CA3 SINGLE n 1.445 0.0100 1.445 0.0100 +CR0 C2 O2 DOUBLE n 1.224 0.0123 1.224 0.0123 +CR0 C2 CA2 SINGLE n 1.361 0.0200 1.361 0.0200 +CR0 CA2 CB2 SINGLE n 1.492 0.0100 1.492 0.0100 +CR0 CA3 C3 SINGLE n 1.524 0.0124 1.524 0.0124 +CR0 C3 O3 DOUBLE n 1.248 0.0194 1.248 0.0194 +CR0 CB2 CG2 SINGLE n 1.535 0.0100 1.535 0.0100 +CR0 CG2 CD1 SINGLE n 1.519 0.0184 1.519 0.0184 +CR0 CG2 CD2 SINGLE n 1.519 0.0184 1.519 0.0184 +CR0 C3 OXT SINGLE n 1.248 0.0194 1.248 0.0194 +CR0 N1 H SINGLE n 1.018 0.0520 0.886 0.0200 +CR0 N1 H2 SINGLE n 1.018 0.0520 0.886 0.0200 +CR0 CA1 HA1 SINGLE n 1.092 0.0100 0.986 0.0200 +CR0 CB1 HB1 SINGLE n 1.092 0.0100 0.992 0.0200 +CR0 CG1 HG11 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CG1 HG12 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CG1 HG13 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 OG1 HG1 SINGLE n 0.972 0.0180 0.864 0.0200 +CR0 CA3 HA31 SINGLE n 1.092 0.0100 0.981 0.0130 +CR0 CA3 HA32 SINGLE n 1.092 0.0100 0.981 0.0130 +CR0 CB2 HB21 SINGLE n 1.092 0.0100 0.970 0.0100 +CR0 CB2 HB22 SINGLE n 1.092 0.0100 0.970 0.0100 +CR0 CG2 HG2 SINGLE n 1.092 0.0100 0.988 0.0134 +CR0 CD1 HD11 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CD1 HD12 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CD1 HD13 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CD2 HD21 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CD2 HD22 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 CD2 HD23 SINGLE n 1.092 0.0100 0.972 0.0156 +CR0 OE1 HE1 SINGLE n 0.972 0.0180 0.837 0.0200 loop_ _chem_comp_angle.comp_id @@ -119,78 +164,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CR0 CA1 N1 H 109.715 3.00 -CR0 CA1 N1 H2 109.715 3.00 -CR0 H N1 H2 107.163 3.00 -CR0 N1 CA1 CB1 111.883 2.59 -CR0 N1 CA1 C1 110.786 2.77 -CR0 N1 CA1 HA1 107.944 1.55 -CR0 CB1 CA1 C1 112.518 2.73 -CR0 CB1 CA1 HA1 107.529 1.50 -CR0 C1 CA1 HA1 109.253 1.50 -CR0 CA1 CB1 CG1 113.131 1.50 -CR0 CA1 CB1 OG1 108.805 2.04 -CR0 CA1 CB1 HB1 108.167 1.50 -CR0 CG1 CB1 OG1 109.686 2.24 -CR0 CG1 CB1 HB1 109.344 1.50 -CR0 OG1 CB1 HB1 108.183 1.96 -CR0 CB1 CG1 HG11 109.508 1.50 -CR0 CB1 CG1 HG12 109.508 1.50 -CR0 CB1 CG1 HG13 109.508 1.50 +CR0 CA1 N1 H 110.021 3.00 +CR0 CA1 N1 H2 110.021 3.00 +CR0 H N1 H2 107.839 3.00 +CR0 N1 CA1 CB1 111.845 3.00 +CR0 N1 CA1 C1 110.715 3.00 +CR0 N1 CA1 HA1 107.384 3.00 +CR0 CB1 CA1 C1 112.811 3.00 +CR0 CB1 CA1 HA1 107.753 1.50 +CR0 C1 CA1 HA1 109.243 1.50 +CR0 CA1 CB1 CG1 113.105 2.48 +CR0 CA1 CB1 OG1 108.326 3.00 +CR0 CA1 CB1 HB1 108.339 1.72 +CR0 CG1 CB1 OG1 109.962 3.00 +CR0 CG1 CB1 HB1 109.069 3.00 +CR0 OG1 CB1 HB1 108.176 3.00 +CR0 CB1 CG1 HG11 109.500 1.50 +CR0 CB1 CG1 HG12 109.500 1.50 +CR0 CB1 CG1 HG13 109.500 1.50 CR0 HG11 CG1 HG12 109.425 1.50 CR0 HG11 CG1 HG13 109.425 1.50 CR0 HG12 CG1 HG13 109.425 1.50 -CR0 CB1 OG1 HG1 109.265 3.00 -CR0 CA1 C1 N2 109.897 1.96 -CR0 CA1 C1 N3 109.797 2.76 -CR0 CA1 C1 OE1 109.226 3.00 -CR0 N2 C1 N3 102.667 1.50 -CR0 N2 C1 OE1 110.863 1.67 -CR0 N3 C1 OE1 111.195 1.50 -CR0 C1 N2 CA2 107.937 1.96 -CR0 C1 N3 C2 113.258 2.00 -CR0 C1 N3 CA3 123.184 1.87 -CR0 C2 N3 CA3 123.558 1.50 -CR0 N3 C2 O2 125.857 1.96 -CR0 N3 C2 CA2 106.569 1.57 -CR0 O2 C2 CA2 127.574 2.53 -CR0 N2 CA2 C2 111.045 3.00 -CR0 N2 CA2 CB2 121.160 3.00 -CR0 C2 CA2 CB2 127.795 2.06 -CR0 N3 CA3 C3 111.972 1.92 -CR0 N3 CA3 HA31 108.657 1.50 -CR0 N3 CA3 HA32 108.657 1.50 -CR0 C3 CA3 HA31 108.731 1.50 -CR0 C3 CA3 HA32 108.731 1.50 -CR0 HA31 CA3 HA32 108.050 1.63 -CR0 CA3 C3 O3 122.539 1.72 -CR0 CA3 C3 H3 115.163 1.50 -CR0 O3 C3 H3 122.298 1.50 -CR0 CA2 CB2 CG2 111.339 2.21 -CR0 CA2 CB2 HB21 108.937 1.50 -CR0 CA2 CB2 HB22 108.937 1.50 +CR0 CB1 OG1 HG1 109.126 3.00 +CR0 CA1 C1 N2 110.055 3.00 +CR0 CA1 C1 N3 110.546 3.00 +CR0 CA1 C1 OE1 108.920 3.00 +CR0 N2 C1 N3 102.884 3.00 +CR0 N2 C1 OE1 110.969 2.57 +CR0 N3 C1 OE1 111.208 2.89 +CR0 C1 N2 CA2 108.128 3.00 +CR0 C1 N3 C2 113.718 3.00 +CR0 C1 N3 CA3 122.848 3.00 +CR0 C2 N3 CA3 123.435 1.88 +CR0 N3 C2 O2 125.736 2.89 +CR0 N3 C2 CA2 106.858 3.00 +CR0 O2 C2 CA2 127.406 3.00 +CR0 N2 CA2 C2 109.534 1.50 +CR0 N2 CA2 CB2 121.964 3.00 +CR0 C2 CA2 CB2 128.502 3.00 +CR0 N3 CA3 C3 111.869 3.00 +CR0 N3 CA3 HA31 108.949 1.51 +CR0 N3 CA3 HA32 108.949 1.51 +CR0 C3 CA3 HA31 108.814 1.50 +CR0 C3 CA3 HA32 108.814 1.50 +CR0 HA31 CA3 HA32 108.190 3.00 +CR0 CA3 C3 O3 116.816 3.00 +CR0 CA3 C3 OXT 116.816 3.00 +CR0 O3 C3 OXT 126.368 1.50 +CR0 CA2 CB2 CG2 111.121 3.00 +CR0 CA2 CB2 HB21 109.000 1.50 +CR0 CA2 CB2 HB22 109.000 1.50 CR0 CG2 CB2 HB21 108.315 1.50 CR0 CG2 CB2 HB22 108.315 1.50 -CR0 HB21 CB2 HB22 107.721 1.50 -CR0 CB2 CG2 CD1 110.107 1.50 -CR0 CB2 CG2 CD2 110.107 1.50 -CR0 CB2 CG2 HG2 108.132 1.50 -CR0 CD1 CG2 CD2 110.424 1.50 -CR0 CD1 CG2 HG2 108.016 1.50 -CR0 CD2 CG2 HG2 108.016 1.50 -CR0 CG2 CD1 HD11 109.344 1.50 -CR0 CG2 CD1 HD12 109.344 1.50 -CR0 CG2 CD1 HD13 109.344 1.50 -CR0 HD11 CD1 HD12 109.411 1.50 -CR0 HD11 CD1 HD13 109.411 1.50 -CR0 HD12 CD1 HD13 109.411 1.50 -CR0 CG2 CD2 HD21 109.344 1.50 -CR0 CG2 CD2 HD22 109.344 1.50 -CR0 CG2 CD2 HD23 109.344 1.50 -CR0 HD21 CD2 HD22 109.411 1.50 -CR0 HD21 CD2 HD23 109.411 1.50 -CR0 HD22 CD2 HD23 109.411 1.50 -CR0 C1 OE1 HE1 109.615 1.50 +CR0 HB21 CB2 HB22 107.447 1.50 +CR0 CB2 CG2 CD1 110.107 1.80 +CR0 CB2 CG2 CD2 110.107 1.80 +CR0 CB2 CG2 HG2 108.674 1.50 +CR0 CD1 CG2 CD2 110.636 1.55 +CR0 CD1 CG2 HG2 108.028 1.50 +CR0 CD2 CG2 HG2 108.028 1.50 +CR0 CG2 CD1 HD11 109.488 1.50 +CR0 CG2 CD1 HD12 109.488 1.50 +CR0 CG2 CD1 HD13 109.488 1.50 +CR0 HD11 CD1 HD12 109.390 1.50 +CR0 HD11 CD1 HD13 109.390 1.50 +CR0 HD12 CD1 HD13 109.390 1.50 +CR0 CG2 CD2 HD21 109.488 1.50 +CR0 CG2 CD2 HD22 109.488 1.50 +CR0 CG2 CD2 HD23 109.488 1.50 +CR0 HD21 CD2 HD22 109.390 1.50 +CR0 HD21 CD2 HD23 109.390 1.50 +CR0 HD22 CD2 HD23 109.390 1.50 +CR0 C1 OE1 HE1 109.756 1.50 loop_ _chem_comp_tor.comp_id @@ -202,23 +247,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CR0 sp3_sp3_1 CB1 CA1 N1 H 180.000 10.0 3 -CR0 sp2_sp3_17 N2 CA2 CB2 CG2 -90.000 10.0 6 -CR0 sp2_sp3_23 O3 C3 CA3 N3 120.000 10.0 6 -CR0 sp3_sp3_41 CA2 CB2 CG2 CD1 -60.000 10.0 3 -CR0 sp3_sp3_49 HD11 CD1 CG2 CB2 180.000 10.0 3 -CR0 sp3_sp3_59 HD21 CD2 CG2 CB2 -60.000 10.0 3 -CR0 sp3_sp3_7 N1 CA1 CB1 CG1 180.000 10.0 3 -CR0 sp3_sp3_22 OE1 C1 CA1 N1 -60.000 10.0 3 -CR0 sp3_sp3_25 CA1 CB1 CG1 HG11 180.000 10.0 3 -CR0 sp3_sp3_34 CA1 CB1 OG1 HG1 180.000 10.0 3 -CR0 sp3_sp3_37 CA1 C1 OE1 HE1 180.000 10.0 3 -CR0 sp2_sp3_2 CA2 N2 C1 CA1 120.000 10.0 6 -CR0 sp2_sp3_8 CA3 N3 C1 CA1 -60.000 10.0 6 -CR0 sp2_sp2_2 CB2 CA2 N2 C1 180.000 5.0 2 -CR0 sp2_sp3_11 C1 N3 CA3 C3 -90.000 10.0 6 -CR0 sp2_sp2_10 O2 C2 N3 CA3 0.000 5.0 2 -CR0 sp2_sp2_6 O2 C2 CA2 CB2 0.000 5.0 2 +CR0 sp3_sp3_1 CB1 CA1 N1 H 180.000 10.0 3 +CR0 sp2_sp3_1 N2 CA2 CB2 CG2 -90.000 20.0 6 +CR0 sp2_sp3_2 O3 C3 CA3 N3 120.000 20.0 6 +CR0 sp3_sp3_2 CA2 CB2 CG2 CD1 -60.000 10.0 3 +CR0 sp3_sp3_3 HD11 CD1 CG2 CB2 180.000 10.0 3 +CR0 sp3_sp3_4 HD21 CD2 CG2 CB2 -60.000 10.0 3 +CR0 sp3_sp3_5 N1 CA1 CB1 CG1 180.000 10.0 3 +CR0 sp3_sp3_6 OE1 C1 CA1 N1 -60.000 10.0 3 +CR0 sp3_sp3_7 CA1 CB1 CG1 HG11 180.000 10.0 3 +CR0 sp3_sp3_8 CA1 CB1 OG1 HG1 180.000 10.0 3 +CR0 sp3_sp3_9 CA1 C1 OE1 HE1 180.000 10.0 3 +CR0 sp2_sp3_3 CA2 N2 C1 CA1 120.000 20.0 6 +CR0 sp2_sp3_4 CA3 N3 C1 CA1 -60.000 20.0 6 +CR0 sp2_sp2_1 CB2 CA2 N2 C1 180.000 5.0 1 +CR0 sp2_sp3_5 C1 N3 CA3 C3 -90.000 20.0 6 +CR0 sp2_sp2_2 O2 C2 N3 CA3 0.000 5.0 1 +CR0 sp2_sp2_3 O2 C2 CA2 CB2 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -252,8 +297,19 @@ CR0 plan-3 CB2 0.020 CR0 plan-3 N2 0.020 CR0 plan-4 C3 0.020 CR0 plan-4 CA3 0.020 -CR0 plan-4 H3 0.020 CR0 plan-4 O3 0.020 +CR0 plan-4 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 +CR0 ring-1 C1 NO +CR0 ring-1 N2 NO +CR0 ring-1 N3 NO +CR0 ring-1 C2 NO +CR0 ring-1 CA2 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -261,20 +317,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CR0 SMILES ACDLabs 10.04 O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C -CR0 SMILES_CANONICAL CACTVS 3.341 CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC=O)C1=O -CR0 SMILES CACTVS 3.341 CC(C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC=O)C1=O -CR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CC1=N[C@@](N(C1=O)CC=O)([C@H]([C@@H](C)O)N)O -CR0 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CC1=NC(N(C1=O)CC=O)(C(C(C)O)N)O -CR0 InChI InChI 1.03 InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1 -CR0 InChIKey InChI 1.03 WOCXRZLDLXIZRL-UBHAPETDSA-N +CR0 SMILES ACDLabs 10.04 "O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C" +CR0 InChI InChI 1.06 "InChI=1S/C12H21N3O5/c1-6(2)4-8-11(19)15(5-9(17)18)12(20,14-8)10(13)7(3)16/h6-7,10,16,20H,4-5,13H2,1-3H3,(H,17,18)/t7-,10+,12-/m1/s1" +CR0 InChIKey InChI 1.06 FVQZBMYUTGAMMN-INNHCVQGSA-N +CR0 SMILES_CANONICAL CACTVS 3.385 "CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O" +CR0 SMILES CACTVS 3.385 "CC(C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC(O)=O)C1=O" +CR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H]([C@]1(N=C(C(=O)N1CC(=O)O)CC(C)C)O)N)O" +CR0 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC1=NC(N(C1=O)CC(=O)O)(C(C(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 -CR0 acedrg 243 "dictionary generator" -CR0 acedrg_database 11 "data source" -CR0 rdkit 2017.03.2 "Chemoinformatics tool" -CR0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CR0 acedrg 314 "dictionary generator" +CR0 acedrg_database 12 "data source" +CR0 rdkit 2023.03.3 "Chemoinformatics tool" +CR0 servalcat 0.4.102 'optimization tool' diff --git a/c/CRK.cif b/c/CRK.cif index 25720a7104..d7e4956daa 100644 --- a/c/CRK.cif +++ b/c/CRK.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 -CRK CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE NON-POLYMER 38 23 . -# +CRK CRK "4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE" NON-POLYMER 38 24 . + data_comp_CRK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CRK C1 C CR5 0 49.416 50.120 57.663 -CRK C2 C CR5 0 48.990 49.162 59.666 -CRK C3 C C1 0 52.395 49.377 58.543 -CRK CA1 C C 0 49.921 50.388 56.299 -CRK CA2 C CR5 0 47.964 50.173 59.363 -CRK CA3 C CH2 0 51.145 48.499 58.529 -CRK CB C CH2 0 49.262 51.479 55.495 -CRK CB2 C C1 0 46.886 50.401 60.142 -CRK CD2 C CR16 0 47.513 50.317 62.560 -CRK CD1 C CR16 0 45.416 49.422 61.886 -CRK CE C CH3 0 50.099 54.132 53.516 -CRK CE2 C CR16 0 47.237 49.974 63.872 -CRK CE1 C CR16 0 45.139 49.081 63.198 -CRK CG C CH2 0 49.628 52.886 55.951 -CRK CG2 C CR6 0 46.612 50.047 61.529 -CRK CZ C CR6 0 46.044 49.350 64.217 -CRK N2 N NRD5 0 48.319 50.797 58.177 -CRK N3 N NR5 0 49.907 49.251 58.615 -CRK O1 O O 0 50.836 49.732 55.826 -CRK O2 O O 0 49.085 48.391 60.607 -CRK O3 O O 0 53.494 48.929 58.438 -CRK OH O OC -1 45.797 49.046 65.386 -CRK SD S S2 0 48.935 54.174 54.878 -CRK H3 H H 0 52.234 50.305 58.641 -CRK HA31 H H 0 51.201 47.871 59.284 -CRK HA32 H H 0 51.143 47.967 57.702 -CRK HB1 H H 0 48.290 51.369 55.544 -CRK HB2A H H 0 49.522 51.375 54.555 -CRK HB2 H H 0 46.194 50.872 59.711 -CRK HD2 H H 0 48.331 50.737 62.358 -CRK HD1 H H 0 44.782 49.227 61.218 -CRK HE1A H H 0 49.818 54.756 52.835 -CRK HE2A H H 0 50.128 53.242 53.146 -CRK HE3 H H 0 50.976 54.378 53.836 -CRK HE2 H H 0 47.864 50.165 64.548 -CRK HE1 H H 0 44.325 48.659 63.410 -CRK HG1 H H 0 50.603 52.982 55.964 -CRK HG2 H H 0 49.301 53.030 56.863 +CRK C1 C1 C CR5 0 1.139 -1.357 -0.090 +CRK C2 C2 C CR5 0 -1.034 -0.993 0.601 +CRK C3 C3 C C 0 -0.556 -4.176 -0.676 +CRK CA1 CA1 C C 0 2.407 -1.911 -0.407 +CRK CA2 CA2 C CR5 0 -0.421 0.270 0.155 +CRK CA3 CA3 C CH2 0 -0.288 -3.376 0.600 +CRK CB CB C CH2 0 3.586 -1.072 -0.846 +CRK CB2 CB2 C C1 0 -1.047 1.468 0.118 +CRK CD2 CD2 C CR16 0 -2.790 3.149 0.468 +CRK CD1 CD1 C CR16 0 -3.483 1.080 -0.490 +CRK CE CE C CH3 0 4.465 2.137 0.380 +CRK CE2 CE2 C CR16 0 -4.086 3.625 0.432 +CRK CE1 CE1 C CR16 0 -4.791 1.520 -0.546 +CRK CG CG C CH2 0 4.526 -0.682 0.282 +CRK CG2 CG2 C CR6 0 -2.458 1.853 0.064 +CRK CZ CZ C CR6 0 -5.138 2.821 -0.088 +CRK N2 N2 N NRD5 0 0.896 -0.007 -0.208 +CRK N3 N3 N NR5 0 -0.043 -1.964 0.363 +CRK O1 O1 O O 0 2.564 -3.111 -0.338 +CRK O2 O2 O O 0 -2.138 -1.211 1.077 +CRK O3 O3 O O 0 0.309 -5.008 -1.022 +CRK OH OH O OC -1 -6.341 3.249 -0.140 +CRK SD SD S S2 0 3.912 0.689 1.293 +CRK OXT OXT O OC -1 -1.626 -3.932 -1.270 +CRK HA31 HA31 H H 0 0.482 -3.763 1.061 +CRK HA32 HA32 H H 0 -1.050 -3.484 1.202 +CRK HB1 HB1 H H 0 3.259 -0.260 -1.284 +CRK HB2A HB2A H H 0 4.092 -1.577 -1.516 +CRK HB2 HB2 H H 0 -0.444 2.199 0.115 +CRK HD2 HD2 H H 0 -2.117 3.700 0.830 +CRK HD1 HD1 H H 0 -3.285 0.213 -0.796 +CRK HE1A HE1A H H 0 4.184 2.944 0.851 +CRK HE2A HE2A H H 0 4.073 2.128 -0.512 +CRK HE3 HE3 H H 0 5.437 2.124 0.309 +CRK HE2 HE2 H H 0 -4.279 4.491 0.745 +CRK HE1 HE1 H H 0 -5.462 0.961 -0.897 +CRK HG1 HG1 H H 0 5.398 -0.429 -0.095 +CRK HG2 HG2 H H 0 4.670 -1.458 0.867 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CRK C1 C[5](N[5]C[5]C)(N[5]C[5])(CCO){1|C<3>,1|O<1>} +CRK C2 C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<3>} +CRK C3 C(CN[5]HH)(O)2 +CRK CA1 C(C[5]N[5]2)(CCHH)(O) +CRK CA2 C[5](C[5]N[5]O)(N[5]C[5])(CC[6a]H){1|C<3>,1|C<4>} +CRK CA3 C(N[5]C[5]2)(COO)(H)2 +CRK CB C(CC[5]O)(CHHS)(H)2 +CRK CB2 C(C[5]C[5]N[5])(C[6a]C[6a]2)(H) +CRK CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +CRK CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +CRK CE C(SC)(H)3 +CRK CE2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CRK CE1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CRK CG C(CCHH)(SC)(H)2 +CRK CG2 C[6a](C[6a]C[6a]H)2(CC[5]H){1|C<3>,2|H<1>} +CRK CZ C[6a](C[6a]C[6a]H)2(O){1|C<3>,2|H<1>} +CRK N2 N[5](C[5]C[5]C)(C[5]N[5]C){1|C<4>,1|O<1>} +CRK N3 N[5](C[5]C[5]O)(C[5]N[5]C)(CCHH){1|C<3>} +CRK O1 O(CC[5]C) +CRK O2 O(C[5]C[5]N[5]) +CRK O3 O(CCO) +CRK OH O(C[6a]C[6a]2) +CRK SD S(CCHH)(CH3) +CRK OXT O(CCO) +CRK HA31 H(CN[5]CH) +CRK HA32 H(CN[5]CH) +CRK HB1 H(CCCH) +CRK HB2A H(CCCH) +CRK HB2 H(CC[6a]C[5]) +CRK HD2 H(C[6a]C[6a]2) +CRK HD1 H(C[6a]C[6a]2) +CRK HE1A H(CHHS) +CRK HE2A H(CHHS) +CRK HE3 H(CHHS) +CRK HE2 H(C[6a]C[6a]2) +CRK HE1 H(C[6a]C[6a]2) +CRK HG1 H(CCHS) +CRK HG2 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 -CRK C1 CA1 SINGLE n 1.463 0.0162 1.463 0.0162 -CRK C1 N2 DOUBLE n 1.379 0.0200 1.379 0.0200 -CRK C1 N3 SINGLE n 1.357 0.0168 1.357 0.0168 -CRK C2 CA2 SINGLE n 1.473 0.0100 1.473 0.0100 -CRK C2 N3 SINGLE n 1.390 0.0141 1.390 0.0141 -CRK C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 -CRK C3 CA3 SINGLE n 1.526 0.0198 1.526 0.0198 -CRK C3 O3 DOUBLE n 1.191 0.0200 1.191 0.0200 -CRK CA1 CB SINGLE n 1.505 0.0104 1.505 0.0104 -CRK CA1 O1 DOUBLE n 1.221 0.0105 1.221 0.0105 -CRK CA2 CB2 DOUBLE n 1.347 0.0100 1.347 0.0100 -CRK CA2 N2 SINGLE n 1.394 0.0153 1.394 0.0153 -CRK CA3 N3 SINGLE n 1.448 0.0100 1.448 0.0100 -CRK CB CG SINGLE n 1.523 0.0187 1.523 0.0187 -CRK CB2 CG2 SINGLE n 1.456 0.0100 1.456 0.0100 -CRK CD2 CE2 DOUBLE y 1.380 0.0100 1.380 0.0100 -CRK CD2 CG2 SINGLE y 1.395 0.0100 1.395 0.0100 -CRK CD1 CE1 SINGLE y 1.380 0.0100 1.380 0.0100 -CRK CD1 CG2 DOUBLE y 1.395 0.0100 1.395 0.0100 -CRK CE SD SINGLE n 1.792 0.0100 1.792 0.0100 -CRK CE2 CZ SINGLE y 1.380 0.0129 1.380 0.0129 -CRK CE1 CZ DOUBLE y 1.380 0.0129 1.380 0.0129 -CRK CG SD SINGLE n 1.813 0.0103 1.813 0.0103 -CRK CZ OH SINGLE n 1.233 0.0170 1.233 0.0170 -CRK C3 H3 SINGLE n 1.082 0.0130 0.947 0.0200 -CRK CA3 HA31 SINGLE n 1.089 0.0100 0.984 0.0200 -CRK CA3 HA32 SINGLE n 1.089 0.0100 0.984 0.0200 -CRK CB HB1 SINGLE n 1.089 0.0100 0.980 0.0160 -CRK CB HB2A SINGLE n 1.089 0.0100 0.980 0.0160 -CRK CB2 HB2 SINGLE n 1.082 0.0130 0.942 0.0176 -CRK CD2 HD2 SINGLE n 1.082 0.0130 0.941 0.0168 -CRK CD1 HD1 SINGLE n 1.082 0.0130 0.941 0.0168 -CRK CE HE1A SINGLE n 1.089 0.0100 0.965 0.0170 -CRK CE HE2A SINGLE n 1.089 0.0100 0.965 0.0170 -CRK CE HE3 SINGLE n 1.089 0.0100 0.965 0.0170 -CRK CE2 HE2 SINGLE n 1.082 0.0130 0.941 0.0179 -CRK CE1 HE1 SINGLE n 1.082 0.0130 0.941 0.0179 -CRK CG HG1 SINGLE n 1.089 0.0100 0.980 0.0184 -CRK CG HG2 SINGLE n 1.089 0.0100 0.980 0.0184 +CRK C1 CA1 SINGLE n 1.376 0.0200 1.376 0.0200 +CRK C1 N2 DOUBLE n 1.369 0.0200 1.369 0.0200 +CRK C1 N3 SINGLE n 1.354 0.0200 1.354 0.0200 +CRK C2 CA2 SINGLE n 1.473 0.0100 1.473 0.0100 +CRK C2 N3 SINGLE n 1.386 0.0159 1.386 0.0159 +CRK C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 +CRK C3 CA3 SINGLE n 1.529 0.0130 1.529 0.0130 +CRK C3 O3 DOUBLE n 1.248 0.0194 1.248 0.0194 +CRK CA1 CB SINGLE n 1.508 0.0104 1.508 0.0104 +CRK CA1 O1 DOUBLE n 1.212 0.0100 1.212 0.0100 +CRK CA2 CB2 DOUBLE n 1.346 0.0100 1.346 0.0100 +CRK CA2 N2 SINGLE n 1.400 0.0100 1.400 0.0100 +CRK CA3 N3 SINGLE n 1.445 0.0100 1.445 0.0100 +CRK CB CG SINGLE n 1.517 0.0169 1.517 0.0169 +CRK CB2 CG2 SINGLE n 1.455 0.0117 1.455 0.0117 +CRK CD2 CE2 DOUBLE y 1.381 0.0103 1.381 0.0103 +CRK CD2 CG2 SINGLE y 1.396 0.0100 1.396 0.0100 +CRK CD1 CE1 SINGLE y 1.381 0.0103 1.381 0.0103 +CRK CD1 CG2 DOUBLE y 1.396 0.0100 1.396 0.0100 +CRK CE SD SINGLE n 1.798 0.0100 1.798 0.0100 +CRK CE2 CZ SINGLE y 1.425 0.0183 1.425 0.0183 +CRK CE1 CZ DOUBLE y 1.425 0.0183 1.425 0.0183 +CRK CG SD SINGLE n 1.810 0.0119 1.810 0.0119 +CRK CZ OH SINGLE n 1.278 0.0200 1.278 0.0200 +CRK C3 OXT SINGLE n 1.248 0.0194 1.248 0.0194 +CRK CA3 HA31 SINGLE n 1.092 0.0100 0.977 0.0109 +CRK CA3 HA32 SINGLE n 1.092 0.0100 0.977 0.0109 +CRK CB HB1 SINGLE n 1.092 0.0100 0.980 0.0200 +CRK CB HB2A SINGLE n 1.092 0.0100 0.980 0.0200 +CRK CB2 HB2 SINGLE n 1.085 0.0150 0.946 0.0191 +CRK CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0169 +CRK CD1 HD1 SINGLE n 1.085 0.0150 0.942 0.0169 +CRK CE HE1A SINGLE n 1.092 0.0100 0.975 0.0110 +CRK CE HE2A SINGLE n 1.092 0.0100 0.975 0.0110 +CRK CE HE3 SINGLE n 1.092 0.0100 0.975 0.0110 +CRK CE2 HE2 SINGLE n 1.085 0.0150 0.941 0.0175 +CRK CE1 HE1 SINGLE n 1.085 0.0150 0.941 0.0175 +CRK CG HG1 SINGLE n 1.092 0.0100 0.983 0.0118 +CRK CG HG2 SINGLE n 1.092 0.0100 0.983 0.0118 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,71 +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 -CRK CA1 C1 N2 125.090 3.00 -CRK CA1 C1 N3 125.403 2.90 -CRK N2 C1 N3 109.508 1.83 -CRK CA2 C2 N3 105.423 1.50 -CRK CA2 C2 O2 130.122 1.50 -CRK N3 C2 O2 124.455 1.50 -CRK CA3 C3 O3 122.539 1.72 -CRK CA3 C3 H3 115.163 1.50 -CRK O3 C3 H3 122.298 1.50 -CRK C1 CA1 CB 117.739 1.72 -CRK C1 CA1 O1 120.351 1.50 -CRK CB CA1 O1 121.910 1.50 -CRK C2 CA2 CB2 122.208 1.50 -CRK C2 CA2 N2 109.109 1.50 -CRK CB2 CA2 N2 128.683 1.50 -CRK C3 CA3 N3 113.732 1.50 -CRK C3 CA3 HA31 108.731 1.50 -CRK C3 CA3 HA32 108.731 1.50 -CRK N3 CA3 HA31 109.129 1.50 -CRK N3 CA3 HA32 109.129 1.50 -CRK HA31 CA3 HA32 108.050 1.63 -CRK CA1 CB CG 113.415 2.42 -CRK CA1 CB HB1 108.855 1.50 -CRK CA1 CB HB2A 108.855 1.50 -CRK CG CB HB1 109.066 1.50 -CRK CG CB HB2A 109.066 1.50 -CRK HB1 CB HB2A 107.739 1.50 -CRK CA2 CB2 CG2 130.252 1.50 -CRK CA2 CB2 HB2 114.517 1.50 -CRK CG2 CB2 HB2 115.231 1.50 -CRK CE2 CD2 CG2 122.076 1.50 -CRK CE2 CD2 HD2 118.936 1.50 -CRK CG2 CD2 HD2 118.988 1.50 -CRK CE1 CD1 CG2 122.076 1.50 -CRK CE1 CD1 HD1 118.936 1.50 -CRK CG2 CD1 HD1 118.988 1.50 -CRK SD CE HE1A 109.425 1.50 -CRK SD CE HE2A 109.425 1.50 -CRK SD CE HE3 109.425 1.50 -CRK HE1A CE HE2A 109.509 1.50 -CRK HE1A CE HE3 109.509 1.50 -CRK HE2A CE HE3 109.509 1.50 -CRK CD2 CE2 CZ 120.605 1.50 -CRK CD2 CE2 HE2 120.107 1.50 -CRK CZ CE2 HE2 119.288 1.50 -CRK CD1 CE1 CZ 120.605 1.50 -CRK CD1 CE1 HE1 120.107 1.50 -CRK CZ CE1 HE1 119.288 1.50 -CRK CB CG SD 113.522 2.26 -CRK CB CG HG1 109.701 1.50 -CRK CB CG HG2 109.701 1.50 -CRK SD CG HG1 108.861 1.50 -CRK SD CG HG2 108.861 1.50 -CRK HG1 CG HG2 107.939 1.50 -CRK CB2 CG2 CD2 120.964 2.71 -CRK CB2 CG2 CD1 120.964 2.71 -CRK CD2 CG2 CD1 118.072 1.50 -CRK CE2 CZ CE1 116.566 1.50 -CRK CE2 CZ OH 121.717 1.50 -CRK CE1 CZ OH 121.717 1.50 -CRK C1 N2 CA2 107.018 2.07 -CRK C1 N3 C2 108.942 2.36 -CRK C1 N3 CA3 125.446 2.04 -CRK C2 N3 CA3 125.612 1.50 -CRK CE SD CG 100.595 1.50 +CRK CA1 C1 N2 123.209 1.59 +CRK CA1 C1 N3 127.150 3.00 +CRK N2 C1 N3 109.641 3.00 +CRK CA2 C2 N3 104.409 1.50 +CRK CA2 C2 O2 130.548 1.50 +CRK N3 C2 O2 125.042 1.50 +CRK CA3 C3 O3 116.816 3.00 +CRK CA3 C3 OXT 116.816 3.00 +CRK O3 C3 OXT 126.368 1.50 +CRK C1 CA1 CB 120.808 3.00 +CRK C1 CA1 O1 119.096 1.50 +CRK CB CA1 O1 120.096 1.50 +CRK C2 CA2 CB2 122.117 1.50 +CRK C2 CA2 N2 109.287 1.50 +CRK CB2 CA2 N2 128.596 1.50 +CRK C3 CA3 N3 113.834 1.50 +CRK C3 CA3 HA31 108.814 1.50 +CRK C3 CA3 HA32 108.814 1.50 +CRK N3 CA3 HA31 109.204 1.50 +CRK N3 CA3 HA32 109.204 1.50 +CRK HA31 CA3 HA32 108.190 3.00 +CRK CA1 CB CG 113.800 3.00 +CRK CA1 CB HB1 108.820 1.50 +CRK CA1 CB HB2A 108.820 1.50 +CRK CG CB HB1 109.067 1.50 +CRK CG CB HB2A 109.067 1.50 +CRK HB1 CB HB2A 107.718 1.83 +CRK CA2 CB2 CG2 130.016 1.50 +CRK CA2 CB2 HB2 114.677 1.50 +CRK CG2 CB2 HB2 115.307 1.50 +CRK CE2 CD2 CG2 121.999 1.50 +CRK CE2 CD2 HD2 118.972 1.50 +CRK CG2 CD2 HD2 119.029 1.50 +CRK CE1 CD1 CG2 121.999 1.50 +CRK CE1 CD1 HD1 118.972 1.50 +CRK CG2 CD1 HD1 119.029 1.50 +CRK SD CE HE1A 109.472 1.50 +CRK SD CE HE2A 109.472 1.50 +CRK SD CE HE3 109.472 1.50 +CRK HE1A CE HE2A 109.569 2.44 +CRK HE1A CE HE3 109.569 2.44 +CRK HE2A CE HE3 109.569 2.44 +CRK CD2 CE2 CZ 120.485 1.50 +CRK CD2 CE2 HE2 120.135 1.50 +CRK CZ CE2 HE2 119.378 1.50 +CRK CD1 CE1 CZ 120.485 1.50 +CRK CD1 CE1 HE1 120.135 1.50 +CRK CZ CE1 HE1 119.378 1.50 +CRK CB CG SD 113.265 3.00 +CRK CB CG HG1 109.641 1.50 +CRK CB CG HG2 109.641 1.50 +CRK SD CG HG1 108.733 1.50 +CRK SD CG HG2 108.733 1.50 +CRK HG1 CG HG2 107.881 1.50 +CRK CB2 CG2 CD2 121.063 3.00 +CRK CB2 CG2 CD1 121.063 3.00 +CRK CD2 CG2 CD1 117.874 1.50 +CRK CE2 CZ CE1 117.163 3.00 +CRK CE2 CZ OH 121.418 2.94 +CRK CE1 CZ OH 121.418 2.94 +CRK C1 N2 CA2 107.531 3.00 +CRK C1 N3 C2 109.132 3.00 +CRK C1 N3 CA3 128.212 3.00 +CRK C2 N3 CA3 122.657 1.50 +CRK CE SD CG 100.693 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -190,90 +235,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CRK sp2_sp2_2 CA1 C1 N2 CA2 180.000 5.0 2 -CRK sp2_sp2_20 CA1 C1 N3 CA3 0.000 5.0 2 -CRK sp2_sp2_15 N2 C1 CA1 CB 0.000 5.0 2 -CRK sp3_sp3_10 HE1A CE SD CG 180.000 10.0 3 -CRK const_sp2_sp2_6 CD2 CE2 CZ OH 180.000 5.0 2 -CRK const_10 CD1 CE1 CZ OH 180.000 10.0 2 -CRK sp3_sp3_13 CB CG SD CE 180.000 10.0 3 -CRK sp2_sp2_12 O2 C2 N3 CA3 0.000 5.0 2 -CRK sp2_sp2_8 O2 C2 CA2 CB2 0.000 5.0 2 -CRK sp2_sp3_2 O3 C3 CA3 N3 120.000 10.0 6 -CRK sp2_sp3_11 O1 CA1 CB CG -60.000 10.0 6 -CRK sp2_sp2_4 CB2 CA2 N2 C1 180.000 5.0 2 -CRK sp2_sp2_21 C2 CA2 CB2 CG2 180.000 5.0 2 -CRK sp2_sp3_14 C1 N3 CA3 C3 -90.000 10.0 6 -CRK sp3_sp3_1 CA1 CB CG SD 180.000 10.0 3 -CRK sp2_sp2_25 CA2 CB2 CG2 CD2 180.000 5.0 2 -CRK const_sp2_sp2_1 CG2 CD2 CE2 CZ 0.000 5.0 2 -CRK const_22 CE2 CD2 CG2 CB2 180.000 10.0 2 -CRK const_13 CG2 CD1 CE1 CZ 0.000 10.0 2 -CRK const_18 CE1 CD1 CG2 CB2 180.000 10.0 2 +CRK sp2_sp2_1 CA1 C1 N2 CA2 180.000 5.0 1 +CRK sp2_sp2_2 CA1 C1 N3 CA3 0.000 5.0 1 +CRK sp2_sp2_3 N2 C1 CA1 CB 0.000 5.0 2 +CRK sp3_sp3_1 HE1A CE SD CG 180.000 10.0 3 +CRK const_0 CD2 CE2 CZ OH 180.000 0.0 1 +CRK const_1 CD1 CE1 CZ OH 180.000 0.0 1 +CRK sp3_sp3_2 CB CG SD CE 180.000 10.0 3 +CRK sp2_sp2_4 O2 C2 N3 CA3 0.000 5.0 1 +CRK sp2_sp2_5 O2 C2 CA2 CB2 0.000 5.0 1 +CRK sp2_sp3_1 O3 C3 CA3 N3 120.000 20.0 6 +CRK sp2_sp3_2 O1 CA1 CB CG -60.000 20.0 6 +CRK sp2_sp2_6 CB2 CA2 N2 C1 180.000 5.0 1 +CRK sp2_sp2_7 C2 CA2 CB2 CG2 180.000 5.0 2 +CRK sp2_sp3_3 C1 N3 CA3 C3 -90.000 20.0 6 +CRK sp3_sp3_3 CA1 CB CG SD 180.000 10.0 3 +CRK sp2_sp2_8 CA2 CB2 CG2 CD2 180.000 5.0 2 +CRK const_2 CG2 CD2 CE2 CZ 0.000 0.0 1 +CRK const_3 CE2 CD2 CG2 CB2 180.000 0.0 1 +CRK const_4 CG2 CD1 CE1 CZ 0.000 0.0 1 +CRK const_5 CE1 CD1 CG2 CB2 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 -CRK plan-1 CB2 0.020 -CRK plan-1 CD1 0.020 -CRK plan-1 CD2 0.020 -CRK plan-1 CE1 0.020 -CRK plan-1 CE2 0.020 -CRK plan-1 CG2 0.020 -CRK plan-1 CZ 0.020 -CRK plan-1 HD1 0.020 -CRK plan-1 HD2 0.020 -CRK plan-1 HE1 0.020 -CRK plan-1 HE2 0.020 -CRK plan-1 OH 0.020 -CRK plan-2 C1 0.020 -CRK plan-2 CA1 0.020 -CRK plan-2 N2 0.020 -CRK plan-2 N3 0.020 -CRK plan-3 C2 0.020 -CRK plan-3 CA2 0.020 -CRK plan-3 N3 0.020 -CRK plan-3 O2 0.020 -CRK plan-4 C3 0.020 -CRK plan-4 CA3 0.020 -CRK plan-4 H3 0.020 -CRK plan-4 O3 0.020 -CRK plan-5 C1 0.020 -CRK plan-5 CA1 0.020 -CRK plan-5 CB 0.020 -CRK plan-5 O1 0.020 -CRK plan-6 C2 0.020 -CRK plan-6 CA2 0.020 -CRK plan-6 CB2 0.020 -CRK plan-6 N2 0.020 -CRK plan-7 CA2 0.020 -CRK plan-7 CB2 0.020 -CRK plan-7 CG2 0.020 -CRK plan-7 HB2 0.020 -CRK plan-8 C1 0.020 -CRK plan-8 C2 0.020 -CRK plan-8 CA3 0.020 -CRK plan-8 N3 0.020 +CRK plan-1 CB2 0.020 +CRK plan-1 CD1 0.020 +CRK plan-1 CD2 0.020 +CRK plan-1 CE1 0.020 +CRK plan-1 CE2 0.020 +CRK plan-1 CG2 0.020 +CRK plan-1 CZ 0.020 +CRK plan-1 HD1 0.020 +CRK plan-1 HD2 0.020 +CRK plan-1 HE1 0.020 +CRK plan-1 HE2 0.020 +CRK plan-1 OH 0.020 +CRK plan-2 C1 0.020 +CRK plan-2 CA1 0.020 +CRK plan-2 N2 0.020 +CRK plan-2 N3 0.020 +CRK plan-3 C2 0.020 +CRK plan-3 CA2 0.020 +CRK plan-3 N3 0.020 +CRK plan-3 O2 0.020 +CRK plan-4 C3 0.020 +CRK plan-4 CA3 0.020 +CRK plan-4 O3 0.020 +CRK plan-4 OXT 0.020 +CRK plan-5 C1 0.020 +CRK plan-5 CA1 0.020 +CRK plan-5 CB 0.020 +CRK plan-5 O1 0.020 +CRK plan-6 C2 0.020 +CRK plan-6 CA2 0.020 +CRK plan-6 CB2 0.020 +CRK plan-6 N2 0.020 +CRK plan-7 CA2 0.020 +CRK plan-7 CB2 0.020 +CRK plan-7 CG2 0.020 +CRK plan-7 HB2 0.020 +CRK plan-8 C1 0.020 +CRK plan-8 C2 0.020 +CRK plan-8 CA3 0.020 +CRK 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 +CRK ring-1 C1 NO +CRK ring-1 C2 NO +CRK ring-1 CA2 NO +CRK ring-1 N2 NO +CRK ring-1 N3 NO +CRK ring-2 CD2 YES +CRK ring-2 CD1 YES +CRK ring-2 CE2 YES +CRK ring-2 CE1 YES +CRK ring-2 CG2 YES +CRK ring-2 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 -CRK SMILES ACDLabs 10.04 O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC -CRK InChI InChI 1.03 InChI=1S/C16H16N2O4S/c1-23-9-6-14(21)15-17-13(16(22)18(15)7-8-19)10-11-2-4-12(20)5-3-11/h2-5,8,10,20H,6-7,9H2,1H3/p-1/b13-10+ -CRK InChIKey InChI 1.03 POPNGBKQPJVYFV-JLHYYAGUSA-M -CRK SMILES_CANONICAL CACTVS 3.385 CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC=O -CRK SMILES CACTVS 3.385 CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC=O -CRK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC=O -CRK SMILES "OpenEye OEToolkits" 1.7.5 CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC=O +CRK SMILES ACDLabs 10.04 "O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC" +CRK InChI InChI 1.06 "InChI=1S/C16H16N2O5S/c1-24-7-6-13(20)15-17-12(16(23)18(15)9-14(21)22)8-10-2-4-11(19)5-3-10/h2-5,8,19H,6-7,9H2,1H3,(H,21,22)/p-1/b12-8+" +CRK InChIKey InChI 1.06 RFUOIMPCLYYIPW-XYOKQWHBSA-M +CRK SMILES_CANONICAL CACTVS 3.385 "CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)=O" +CRK SMILES CACTVS 3.385 "CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC(O)=O" +CRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O" +CRK SMILES "OpenEye OEToolkits" 2.0.7 "CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC(=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 -CRK acedrg 243 "dictionary generator" -CRK acedrg_database 11 "data source" -CRK rdkit 2017.03.2 "Chemoinformatics tool" -CRK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CRK acedrg 314 "dictionary generator" +CRK acedrg_database 12 "data source" +CRK rdkit 2023.03.3 "Chemoinformatics tool" +CRK servalcat 0.4.102 'optimization tool' diff --git a/d/DUG.cif b/d/DUG.cif index 622251b154..e66593b3fa 100644 --- a/d/DUG.cif +++ b/d/DUG.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 -DUG DUG (3-chloro-4-fluorophenoxy)acetaldehyde NON-POLYMER 18 12 . -# +DUG DUG "(3-chloro-4-fluorophenoxy)acetaldehyde" NON-POLYMER 18 13 . + data_comp_DUG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DUG F F F 0 -17.186 36.341 -38.691 -DUG C02 C CR6 0 -17.765 36.048 -37.501 -DUG C03 C CR6 0 -18.540 36.998 -36.883 -DUG CL CL CL 0 -18.778 38.549 -37.606 -DUG C05 C CR16 0 -19.138 36.710 -35.665 -DUG C06 C CR6 0 -18.944 35.453 -35.081 -DUG O07 O O2 0 -19.481 35.049 -33.880 -DUG C08 C CH2 0 -20.337 35.905 -33.127 -DUG C09 C C1 0 -20.804 35.226 -31.849 -DUG O10 O O 0 -21.967 35.070 -31.643 -DUG C11 C CR16 0 -18.155 34.506 -35.724 -DUG C12 C CR16 0 -17.562 34.806 -36.942 -DUG H1 H H 0 -19.667 37.359 -35.243 -DUG H2 H H 0 -21.113 36.146 -33.667 -DUG H3 H H 0 -19.859 36.725 -32.898 -DUG H4 H H 0 -20.164 34.929 -31.218 -DUG H5 H H 0 -18.023 33.659 -35.332 -DUG H6 H H 0 -17.027 34.170 -37.384 +DUG F F1 F F 0 -4.193 -0.319 -0.207 +DUG C02 C1 C CR6 0 -2.847 -0.162 -0.153 +DUG C03 C2 C CR6 0 -2.270 0.887 -0.828 +DUG CL CL1 CL CL 0 -3.240 1.994 -1.734 +DUG C05 C3 C CR16 0 -0.902 1.058 -0.782 +DUG C06 C4 C CR6 0 -0.119 0.168 -0.053 +DUG O07 O1 O O 0 1.213 0.510 -0.132 +DUG C08 C5 C CH2 0 2.222 -0.244 0.530 +DUG C09 C6 C C 0 3.599 0.347 0.280 +DUG O10 O2 O O 0 3.992 1.235 1.069 +DUG C11 C7 C CR16 0 -0.729 -0.888 0.624 +DUG C12 C8 C CR16 0 -2.102 -1.045 0.567 +DUG OXT OXT O OC -1 4.243 -0.096 -0.697 +DUG H1 H1 H H 0 -0.502 1.771 -1.240 +DUG H2 H2 H H 0 2.206 -1.167 0.208 +DUG H3 H3 H H 0 2.046 -0.254 1.491 +DUG H5 H5 H H 0 -0.214 -1.499 1.121 +DUG H6 H6 H H 0 -2.522 -1.756 1.021 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DUG F F(C[6a]C[6a]2) +DUG C02 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +DUG C03 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|O<2>} +DUG CL Cl(C[6a]C[6a]2) +DUG C05 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +DUG C06 C[6a](C[6a]C[6a]H)2(OC){1|Cl<1>,1|C<3>,1|H<1>} +DUG O07 O(C[6a]C[6a]2)(CCHH) +DUG C08 C(OC[6a])(COO)(H)2 +DUG C09 C(CHHO)(O)2 +DUG O10 O(CCO) +DUG C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +DUG C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|O<2>} +DUG OXT O(CCO) +DUG H1 H(C[6a]C[6a]2) +DUG H2 H(CCHO) +DUG H3 H(CCHO) +DUG H5 H(C[6a]C[6a]2) +DUG 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 -DUG F C02 SINGLE n 1.355 0.0100 1.355 0.0100 -DUG C02 C12 DOUBLE y 1.373 0.0103 1.373 0.0103 -DUG C02 C03 SINGLE y 1.369 0.0120 1.369 0.0120 -DUG C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -DUG C03 CL SINGLE n 1.728 0.0100 1.728 0.0100 -DUG C03 C05 DOUBLE y 1.383 0.0101 1.383 0.0101 -DUG C06 C11 DOUBLE y 1.386 0.0109 1.386 0.0109 -DUG C05 C06 SINGLE y 1.393 0.0100 1.393 0.0100 -DUG C06 O07 SINGLE n 1.371 0.0100 1.371 0.0100 -DUG O07 C08 SINGLE n 1.423 0.0107 1.423 0.0107 -DUG C08 C09 SINGLE n 1.520 0.0100 1.520 0.0100 -DUG C09 O10 DOUBLE n 1.191 0.0200 1.191 0.0200 -DUG C05 H1 SINGLE n 1.082 0.0130 0.938 0.0102 -DUG C08 H2 SINGLE n 1.089 0.0100 0.976 0.0116 -DUG C08 H3 SINGLE n 1.089 0.0100 0.976 0.0116 -DUG C09 H4 SINGLE n 1.082 0.0130 0.947 0.0200 -DUG C11 H5 SINGLE n 1.082 0.0130 0.942 0.0110 -DUG C12 H6 SINGLE n 1.082 0.0130 0.941 0.0159 +DUG F C02 SINGLE n 1.356 0.0100 1.356 0.0100 +DUG C02 C12 DOUBLE y 1.362 0.0100 1.362 0.0100 +DUG C02 C03 SINGLE y 1.376 0.0123 1.376 0.0123 +DUG C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 +DUG C03 CL SINGLE n 1.728 0.0100 1.728 0.0100 +DUG C03 C05 DOUBLE y 1.381 0.0100 1.381 0.0100 +DUG C06 C11 DOUBLE y 1.385 0.0121 1.385 0.0121 +DUG C05 C06 SINGLE y 1.391 0.0131 1.391 0.0131 +DUG C06 O07 SINGLE n 1.370 0.0100 1.370 0.0100 +DUG O07 C08 SINGLE n 1.419 0.0106 1.419 0.0106 +DUG C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +DUG C09 O10 DOUBLE n 1.251 0.0143 1.251 0.0143 +DUG C09 OXT SINGLE n 1.251 0.0143 1.251 0.0143 +DUG C05 H1 SINGLE n 1.085 0.0150 0.937 0.0104 +DUG C08 H2 SINGLE n 1.092 0.0100 0.977 0.0130 +DUG C08 H3 SINGLE n 1.092 0.0100 0.977 0.0130 +DUG C11 H5 SINGLE n 1.085 0.0150 0.941 0.0113 +DUG C12 H6 SINGLE n 1.085 0.0150 0.942 0.0164 + 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 -DUG F C02 C12 119.313 1.50 -DUG F C02 C03 119.154 1.50 -DUG C12 C02 C03 121.533 1.50 -DUG C02 C03 CL 120.728 1.50 -DUG C02 C03 C05 119.598 1.50 -DUG CL C03 C05 119.674 1.50 -DUG C03 C05 C06 119.549 1.50 -DUG C03 C05 H1 120.087 1.50 -DUG C06 C05 H1 120.364 1.50 -DUG C11 C06 C05 120.722 1.50 -DUG C11 C06 O07 120.565 3.00 -DUG C05 C06 O07 118.712 3.00 -DUG C06 O07 C08 117.343 1.83 -DUG O07 C08 C09 111.564 2.57 -DUG O07 C08 H2 109.511 1.50 -DUG O07 C08 H3 109.511 1.50 -DUG C09 C08 H2 109.323 1.50 -DUG C09 C08 H3 109.323 1.50 -DUG H2 C08 H3 108.122 1.50 -DUG C08 C09 O10 120.143 2.39 -DUG C08 C09 H4 119.621 2.53 -DUG O10 C09 H4 120.237 1.50 -DUG C12 C11 C06 119.689 1.50 -DUG C12 C11 H5 120.256 1.50 -DUG C06 C11 H5 120.055 1.50 -DUG C02 C12 C11 118.910 1.50 -DUG C02 C12 H6 120.331 1.50 -DUG C11 C12 H6 120.758 1.50 +DUG F C02 C12 119.288 1.50 +DUG F C02 C03 119.092 1.50 +DUG C12 C02 C03 121.621 1.50 +DUG C02 C03 CL 120.700 1.50 +DUG C02 C03 C05 119.651 1.50 +DUG CL C03 C05 119.649 1.50 +DUG C03 C05 C06 119.520 1.50 +DUG C03 C05 H1 120.130 1.50 +DUG C06 C05 H1 120.350 1.50 +DUG C11 C06 C05 120.665 1.50 +DUG C11 C06 O07 120.320 3.00 +DUG C05 C06 O07 119.014 3.00 +DUG C06 O07 C08 117.665 1.50 +DUG O07 C08 C09 111.537 3.00 +DUG O07 C08 H2 109.522 1.50 +DUG O07 C08 H3 109.522 1.50 +DUG C09 C08 H2 109.297 1.50 +DUG C09 C08 H3 109.297 1.50 +DUG H2 C08 H3 108.091 1.50 +DUG C08 C09 O10 117.214 3.00 +DUG C08 C09 OXT 117.214 3.00 +DUG O10 C09 OXT 125.571 1.50 +DUG C12 C11 C06 119.608 1.50 +DUG C12 C11 H5 120.226 1.50 +DUG C06 C11 H5 120.167 1.50 +DUG C02 C12 C11 118.936 1.50 +DUG C02 C12 H6 120.312 1.50 +DUG C11 C12 H6 120.752 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -112,55 +137,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DUG const_sp2_sp2_5 C06 C11 C12 C02 0.000 5.0 2 -DUG const_sp2_sp2_3 F C02 C12 C11 180.000 5.0 2 -DUG const_24 F C02 C03 CL 0.000 10.0 2 -DUG const_19 CL C03 C05 C06 180.000 10.0 2 -DUG const_14 C03 C05 C06 O07 180.000 10.0 2 -DUG const_11 O07 C06 C11 C12 180.000 10.0 2 -DUG sp2_sp2_1 C11 C06 O07 C08 180.000 5.0 2 -DUG sp3_sp3_1 C09 C08 O07 C06 180.000 10.0 3 -DUG sp2_sp3_2 O10 C09 C08 O07 120.000 10.0 6 +DUG const_0 C06 C11 C12 C02 0.000 0.0 1 +DUG const_1 F C02 C12 C11 180.000 0.0 1 +DUG const_2 F C02 C03 CL 0.000 0.0 1 +DUG const_3 CL C03 C05 C06 180.000 0.0 1 +DUG const_4 C03 C05 C06 O07 180.000 0.0 1 +DUG const_5 O07 C06 C11 C12 180.000 0.0 1 +DUG sp2_sp2_1 C11 C06 O07 C08 180.000 5.0 2 +DUG sp2_sp3_1 C09 C08 O07 C06 180.000 20.0 3 +DUG sp2_sp3_2 O10 C09 C08 O07 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 -DUG plan-1 C02 0.020 -DUG plan-1 C03 0.020 -DUG plan-1 C05 0.020 -DUG plan-1 C06 0.020 -DUG plan-1 C11 0.020 -DUG plan-1 C12 0.020 -DUG plan-1 CL 0.020 -DUG plan-1 F 0.020 -DUG plan-1 H1 0.020 -DUG plan-1 H5 0.020 -DUG plan-1 H6 0.020 -DUG plan-1 O07 0.020 -DUG plan-2 C08 0.020 -DUG plan-2 C09 0.020 -DUG plan-2 H4 0.020 -DUG plan-2 O10 0.020 +DUG plan-1 C02 0.020 +DUG plan-1 C03 0.020 +DUG plan-1 C05 0.020 +DUG plan-1 C06 0.020 +DUG plan-1 C11 0.020 +DUG plan-1 C12 0.020 +DUG plan-1 CL 0.020 +DUG plan-1 F 0.020 +DUG plan-1 H1 0.020 +DUG plan-1 H5 0.020 +DUG plan-1 H6 0.020 +DUG plan-1 O07 0.020 +DUG plan-2 C08 0.020 +DUG plan-2 C09 0.020 +DUG plan-2 O10 0.020 +DUG 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 +DUG ring-1 C02 YES +DUG ring-1 C03 YES +DUG ring-1 C05 YES +DUG ring-1 C06 YES +DUG ring-1 C11 YES +DUG 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 -DUG SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)OCC=O -DUG InChI InChI 1.03 InChI=1S/C8H6ClFO2/c9-7-5-6(12-4-3-11)1-2-8(7)10/h1-3,5H,4H2 -DUG InChIKey InChI 1.03 WUZVUZGMLKOYAH-UHFFFAOYSA-N -DUG SMILES_CANONICAL CACTVS 3.385 Fc1ccc(OCC=O)cc1Cl -DUG SMILES CACTVS 3.385 Fc1ccc(OCC=O)cc1Cl -DUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1OCC=O)Cl)F -DUG SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1OCC=O)Cl)F +DUG SMILES ACDLabs 12.01 "Fc1ccc(cc1Cl)OCC=O" +DUG InChI InChI 1.06 "InChI=1S/C8H6ClFO3/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)" +DUG InChIKey InChI 1.06 JHDKSQRVPAURMA-UHFFFAOYSA-N +DUG SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1ccc(F)c(Cl)c1" +DUG SMILES CACTVS 3.385 "OC(=O)COc1ccc(F)c(Cl)c1" +DUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC(=O)O)Cl)F" +DUG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC(=O)O)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 -DUG acedrg 243 "dictionary generator" -DUG acedrg_database 11 "data source" -DUG rdkit 2017.03.2 "Chemoinformatics tool" -DUG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DUG acedrg 314 "dictionary generator" +DUG acedrg_database 12 "data source" +DUG rdkit 2023.03.3 "Chemoinformatics tool" +DUG servalcat 0.4.102 'optimization tool' diff --git a/e/EX8.cif b/e/EX8.cif index e1595b5e50..e4c9497f2d 100644 --- a/e/EX8.cif +++ b/e/EX8.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EX8 EX8 (2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde NON-POLYMER 17 9 . +EX8 EX8 "(2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde" NON-POLYMER 18 10 . data_comp_EX8 loop_ @@ -20,51 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EX8 O O O O 0 59.259 39.641 42.156 -EX8 C C C C1 0 59.750 40.594 41.650 -EX8 CA CA C CH1 0 58.884 41.705 41.060 -EX8 CB CB C CH1 0 58.122 42.466 42.166 -EX8 FAG FAG F F 0 58.889 43.466 42.653 -EX8 N N N NT1 0 57.788 41.190 40.244 -EX8 CD1 CD1 C CH2 0 56.820 42.286 40.131 -EX8 CG CG C CH1 0 56.891 43.027 41.459 -EX8 OD2 OD2 O OH1 0 56.978 44.428 41.229 -EX8 H1 H1 H H 0 60.686 40.670 41.608 -EX8 HA H2 H H 0 59.436 42.328 40.524 -EX8 H3 H3 H H 0 57.854 41.851 42.881 -EX8 H H4 H H 0 58.088 41.011 39.430 -EX8 H6 H6 H H 0 55.920 41.929 39.977 -EX8 H7 H7 H H 0 57.061 42.874 39.383 -EX8 H8 H8 H H 0 56.084 42.834 41.996 -EX8 H9 H9 H H 0 57.718 44.615 40.855 +EX8 O O O O 0 1.861 -1.313 -1.372 +EX8 C C C C 0 2.165 -0.644 -0.357 +EX8 CA CA C CH1 0 1.095 0.269 0.244 +EX8 CB CB C CH1 0 0.016 -0.471 1.045 +EX8 FAG FAG F F 0 -0.271 0.245 2.208 +EX8 N N N NT2 1 0.346 1.010 -0.832 +EX8 CD1 CD1 C CH2 0 -1.125 0.789 -0.641 +EX8 CG CG C CH1 0 -1.208 -0.502 0.145 +EX8 OD2 OD2 O OH1 0 -2.458 -0.522 0.846 +EX8 OXT OXT O OC -1 3.276 -0.654 0.220 +EX8 HA HA H H 0 1.529 0.919 0.841 +EX8 H3 H3 H H 0 0.316 -1.393 1.264 +EX8 H H H H 0 0.524 1.901 -0.765 +EX8 H2 H2 H H 0 0.583 0.730 -1.667 +EX8 H6 H6 H H 0 -1.568 0.704 -1.501 +EX8 H7 H7 H H 0 -1.519 1.529 -0.148 +EX8 H8 H8 H H 0 -1.158 -1.283 -0.453 +EX8 H9 H9 H H 0 -2.563 -1.290 1.173 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EX8 O O(CC[5]O) +EX8 C C(C[5]C[5]N[5]H)(O)2 +EX8 CA C[5](C[5]C[5]FH)(N[5]C[5]HH)(COO)(H){1|O<2>,3|H<1>} +EX8 CB C[5](C[5]C[5]HO)(C[5]N[5]CH)(F)(H){4|H<1>} +EX8 FAG F(C[5]C[5]2H) +EX8 N N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|F<1>,1|O<2>,2|H<1>} +EX8 CD1 C[5](C[5]C[5]HO)(N[5]C[5]HH)(H)2{1|C<3>,1|F<1>,2|H<1>} +EX8 CG C[5](C[5]C[5]FH)(C[5]N[5]HH)(OH)(H){1|C<3>,3|H<1>} +EX8 OD2 O(C[5]C[5]2H)(H) +EX8 OXT O(CC[5]O) +EX8 HA H(C[5]C[5]N[5]C) +EX8 H3 H(C[5]C[5]2F) +EX8 H H(N[5]C[5]2H) +EX8 H2 H(N[5]C[5]2H) +EX8 H6 H(C[5]C[5]N[5]H) +EX8 H7 H(C[5]C[5]N[5]H) +EX8 H8 H(C[5]C[5]2O) +EX8 H9 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 -EX8 N CD1 SINGLE n 1.468 0.0152 1.468 0.0152 -EX8 CA N SINGLE n 1.468 0.0148 1.468 0.0148 -EX8 CD1 CG SINGLE n 1.512 0.0154 1.512 0.0154 -EX8 CG OD2 SINGLE n 1.420 0.0122 1.420 0.0122 -EX8 C CA SINGLE n 1.527 0.0175 1.527 0.0175 -EX8 CA CB SINGLE n 1.546 0.0134 1.546 0.0134 -EX8 CB CG SINGLE n 1.521 0.0109 1.521 0.0109 -EX8 O C DOUBLE n 1.185 0.0182 1.185 0.0182 -EX8 CB FAG SINGLE n 1.349 0.0200 1.349 0.0200 -EX8 C H1 SINGLE n 1.082 0.0130 0.940 0.0157 -EX8 CA HA SINGLE n 1.089 0.0100 0.990 0.0121 -EX8 CB H3 SINGLE n 1.089 0.0100 0.981 0.0170 -EX8 N H SINGLE n 1.036 0.0160 0.887 0.0200 -EX8 CD1 H6 SINGLE n 1.089 0.0100 0.981 0.0178 -EX8 CD1 H7 SINGLE n 1.089 0.0100 0.981 0.0178 -EX8 CG H8 SINGLE n 1.089 0.0100 0.988 0.0200 -EX8 OD2 H9 SINGLE n 0.970 0.0120 0.849 0.0200 +EX8 N CD1 SINGLE n 1.499 0.0124 1.499 0.0124 +EX8 CA N SINGLE n 1.498 0.0132 1.498 0.0132 +EX8 CD1 CG SINGLE n 1.515 0.0175 1.515 0.0175 +EX8 CG OD2 SINGLE n 1.427 0.0200 1.427 0.0200 +EX8 C CA SINGLE n 1.526 0.0105 1.526 0.0105 +EX8 CA CB SINGLE n 1.527 0.0151 1.527 0.0151 +EX8 CB CG SINGLE n 1.515 0.0181 1.515 0.0181 +EX8 O C DOUBLE n 1.252 0.0117 1.252 0.0117 +EX8 CB FAG SINGLE n 1.395 0.0100 1.395 0.0100 +EX8 C OXT SINGLE n 1.252 0.0117 1.252 0.0117 +EX8 CA HA SINGLE n 1.092 0.0100 0.983 0.0200 +EX8 CB H3 SINGLE n 1.092 0.0100 0.994 0.0100 +EX8 N H SINGLE n 1.018 0.0520 0.911 0.0200 +EX8 N H2 SINGLE n 1.018 0.0520 0.911 0.0200 +EX8 CD1 H6 SINGLE n 1.092 0.0100 0.971 0.0200 +EX8 CD1 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +EX8 CG H8 SINGLE n 1.092 0.0100 0.985 0.0200 +EX8 OD2 H9 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,37 +98,40 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EX8 CA C O 120.918 3.00 -EX8 CA C H1 119.212 1.78 -EX8 O C H1 119.870 1.50 -EX8 N CA C 111.420 2.45 -EX8 N CA CB 103.430 2.23 -EX8 N CA HA 109.296 1.50 -EX8 C CA CB 110.031 2.42 -EX8 C CA HA 110.011 1.50 -EX8 CB CA HA 110.154 1.52 -EX8 CA CB CG 103.757 1.50 -EX8 CA CB FAG 110.700 1.96 -EX8 CA CB H3 110.819 1.50 -EX8 CG CB FAG 110.051 1.88 -EX8 CG CB H3 110.826 1.50 -EX8 FAG CB H3 111.335 1.50 -EX8 CD1 N CA 109.056 3.00 -EX8 CD1 N H 107.738 2.27 -EX8 CA N H 109.307 3.00 -EX8 N CD1 CG 103.104 2.01 -EX8 N CD1 H6 110.393 1.50 -EX8 N CD1 H7 110.393 1.50 -EX8 CG CD1 H6 111.050 1.50 -EX8 CG CD1 H7 111.050 1.50 -EX8 H6 CD1 H7 109.055 1.50 -EX8 CD1 CG OD2 110.916 2.22 -EX8 CD1 CG CB 103.391 1.50 -EX8 CD1 CG H8 110.749 1.50 -EX8 OD2 CG CB 111.623 3.00 -EX8 OD2 CG H8 110.259 1.63 -EX8 CB CG H8 110.299 1.50 -EX8 CG OD2 H9 109.104 3.00 +EX8 CA C O 116.944 2.84 +EX8 CA C OXT 116.944 2.84 +EX8 O C OXT 126.113 1.52 +EX8 N CA C 110.323 1.50 +EX8 N CA CB 104.081 1.50 +EX8 N CA HA 109.477 1.50 +EX8 C CA CB 113.372 3.00 +EX8 C CA HA 109.481 3.00 +EX8 CB CA HA 108.753 2.37 +EX8 CA CB CG 104.386 2.96 +EX8 CA CB FAG 110.545 3.00 +EX8 CA CB H3 110.735 1.50 +EX8 CG CB FAG 109.487 3.00 +EX8 CG CB H3 111.436 1.86 +EX8 FAG CB H3 111.440 1.79 +EX8 CD1 N CA 107.978 1.50 +EX8 CD1 N H 109.402 3.00 +EX8 CD1 N H2 109.402 3.00 +EX8 CA N H 109.731 3.00 +EX8 CA N H2 109.731 3.00 +EX8 H N H2 108.772 3.00 +EX8 N CD1 CG 104.076 1.50 +EX8 N CD1 H6 110.507 1.50 +EX8 N CD1 H7 110.507 1.50 +EX8 CG CD1 H6 111.230 1.50 +EX8 CG CD1 H7 111.230 1.50 +EX8 H6 CD1 H7 109.555 1.50 +EX8 CD1 CG OD2 109.241 3.00 +EX8 CD1 CG CB 104.768 2.86 +EX8 CD1 CG H8 111.160 1.54 +EX8 OD2 CG CB 112.568 3.00 +EX8 OD2 CG H8 109.992 2.62 +EX8 CB CG H8 110.079 3.00 +EX8 CG OD2 H9 107.447 2.13 loop_ _chem_comp_tor.comp_id @@ -115,13 +143,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EX8 sp2_sp3_1 O C CA N 0.000 10.0 6 -EX8 sp3_sp3_38 C CA CB FAG 180.000 10.0 3 -EX8 sp3_sp3_3 C CA N CD1 -60.000 10.0 3 -EX8 sp3_sp3_26 FAG CB CG OD2 -60.000 10.0 3 -EX8 sp3_sp3_7 CG CD1 N CA -60.000 10.0 3 -EX8 sp3_sp3_14 N CD1 CG OD2 180.000 10.0 3 -EX8 sp3_sp3_31 CD1 CG OD2 H9 180.000 10.0 3 +EX8 sp2_sp3_1 O C CA N 0.000 20.0 6 +EX8 sp3_sp3_1 C CA CB FAG 180.000 10.0 3 +EX8 sp3_sp3_2 C CA N CD1 -60.000 10.0 3 +EX8 sp3_sp3_3 FAG CB CG OD2 -60.000 10.0 3 +EX8 sp3_sp3_4 CG CD1 N CA -60.000 10.0 3 +EX8 sp3_sp3_5 N CD1 CG OD2 180.000 10.0 3 +EX8 sp3_sp3_6 CD1 CG OD2 H9 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -131,20 +159,30 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EX8 chir_1 CA N CB C negative -EX8 chir_2 CB FAG CG CA negative -EX8 chir_3 CG OD2 CB CD1 positive -EX8 chir_4 N CA CD1 H both +EX8 chir_1 CA N CB C negative +EX8 chir_2 CB FAG CG CA negative +EX8 chir_3 CG OD2 CB CD1 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 -EX8 plan-1 C 0.020 -EX8 plan-1 CA 0.020 -EX8 plan-1 H1 0.020 -EX8 plan-1 O 0.020 +EX8 plan-1 C 0.020 +EX8 plan-1 CA 0.020 +EX8 plan-1 O 0.020 +EX8 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 +EX8 ring-1 CA NO +EX8 ring-1 CB NO +EX8 ring-1 N NO +EX8 ring-1 CD1 NO +EX8 ring-1 CG NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -152,19 +190,26 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EX8 InChI InChI 1.03 InChI=1S/C5H8FNO2/c6-5-3(2-8)7-1-4(5)9/h2-5,7,9H,1H2/t3-,4+,5-/m1/s1 -EX8 InChIKey InChI 1.03 ANVLVFCKGXDVLQ-MROZADKFSA-N -EX8 SMILES_CANONICAL CACTVS 3.385 O[C@H]1CN[C@H](C=O)[C@H]1F -EX8 SMILES CACTVS 3.385 O[CH]1CN[CH](C=O)[CH]1F -EX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C1[C@@H]([C@@H]([C@H](N1)C=O)F)O -EX8 SMILES "OpenEye OEToolkits" 2.0.6 C1C(C(C(N1)C=O)F)O +EX8 InChI InChI 1.06 "InChI=1S/C5H8FNO3/c6-3-2(8)1-7-4(3)5(9)10/h2-4,7-8H,1H2,(H,9,10)/t2-,3-,4-/m0/s1" +EX8 InChIKey InChI 1.06 YKUGAOZPOJCILK-HZLVTQRSSA-N +EX8 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CN[C@@H]([C@H]1F)C(O)=O" +EX8 SMILES CACTVS 3.385 "O[CH]1CN[CH]([CH]1F)C(O)=O" +EX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@@H]([C@H](N1)C(=O)O)F)O" +EX8 SMILES "OpenEye OEToolkits" 2.0.7 "C1C(C(C(N1)C(=O)O)F)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 +EX8 acedrg 314 "dictionary generator" +EX8 acedrg_database 12 "data source" +EX8 rdkit 2023.03.3 "Chemoinformatics tool" +EX8 servalcat 0.4.102 'optimization tool' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EX8 acedrg 243 "dictionary generator" -EX8 acedrg_database 11 "data source" -EX8 rdkit 2017.03.2 "Chemoinformatics tool" -EX8 refmac5 5.8.0238 "optimization tool" +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +EX8 P-peptide CD1 CD diff --git a/g/GXB.cif b/g/GXB.cif index 9f11ca8fa0..f5fd4e5565 100644 --- a/g/GXB.cif +++ b/g/GXB.cif @@ -20,295 +20,295 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GXB CAE C1 C CH1 0 24.306 1.219 0.575 -GXB CAH C2 C CH1 0 24.949 2.581 0.284 -GXB CAJ C3 C CH2 0 26.994 4.105 0.801 -GXB OAL O1 O O2 0 25.795 -2.053 -0.472 -GXB N26 N1 N NR5 0 26.720 -4.590 -3.661 -GXB C27 C4 C CR15 0 26.526 -4.065 -2.402 -GXB CAG C5 C CH3 0 20.161 3.575 0.569 -GXB CAF C6 C C 0 21.142 2.731 -0.198 -GXB OAF O2 O O 0 21.225 2.840 -1.420 -GXB NAD NAD N NH1 0 21.898 1.877 0.515 -GXB CAD C7 C CH1 0 22.914 0.977 -0.045 -GXB CAC C8 C CH1 0 22.475 -0.512 0.126 -GXB CAB C9 C CH2 0 23.556 -1.477 -0.358 -GXB CAA C10 C CT 0 24.927 -1.177 0.224 -GXB OAA O3 O O2 0 25.240 0.209 0.111 -GXB CAI C11 C CH1 0 26.163 2.894 1.180 -GXB OAJ O4 O OH1 0 28.103 4.272 1.680 -GXB OAI O5 O OH1 0 25.703 3.170 2.509 -GXB OAH O6 O OH1 0 25.325 2.669 -1.099 -GXB CAK C12 C C 0 25.141 -1.625 1.690 -GXB OAM O7 O O 0 26.127 -1.160 2.313 -GXB OAK O8 O OC -1 24.383 -2.441 2.274 -GXB OAC O9 O OH1 0 21.280 -0.794 -0.604 -GXB CAL C13 C CH2 0 26.838 -1.709 -1.401 -GXB C23 C14 C CR5 0 26.868 -2.748 -2.470 -GXB N24 N3 N NRD5 0 27.251 -2.477 -3.736 -GXB N25 N21 N NRD5 0 27.167 -3.561 -4.478 -GXB C1 C15 C CH2 0 26.452 -5.964 -4.105 -GXB C2 C16 C CR6 0 24.954 -6.137 -4.244 -GXB C3 C17 C CR16 0 24.344 -6.236 -5.499 -GXB C4 C18 C CR16 0 24.135 -6.159 -3.112 -GXB C5 C19 C CR16 0 22.760 -6.274 -3.228 -GXB C6 C20 C CR16 0 22.966 -6.388 -5.610 -GXB C7 C21 C CR6 0 22.148 -6.370 -4.478 -GXB C8 C22 C C 0 20.647 -6.530 -4.625 -GXB N1 N4 N NH0 0 19.746 -5.919 -3.796 -GXB O1 O11 O O 0 20.284 -7.247 -5.558 -GXB C15 C23 C CH2 0 18.445 -6.584 -3.551 -GXB C16 C24 C CH2 0 19.928 -4.591 -3.154 -GXB C9 C25 C CH2 0 19.914 -3.436 -4.159 -GXB N2 N2 N NH1 0 20.757 -2.296 -3.801 -GXB C18 C26 C C 0 20.832 -1.160 -4.522 -GXB C19 C27 C CH2 0 21.743 -0.052 -4.029 -GXB O2 O12 O O 0 20.170 -1.005 -5.561 -GXB C21 C28 C CH2 0 22.975 0.149 -4.867 -GXB C24 C29 C C 0 23.908 1.198 -4.295 -GXB O3 O13 O O 0 23.697 2.402 -4.482 -GXB N3 N6 N NH2 0 24.955 0.772 -3.596 -GXB C14 C30 C CH2 0 18.534 -7.590 -2.408 -GXB N4 N7 N NH1 0 17.248 -8.064 -1.905 -GXB C25 C31 C C 0 17.096 -9.149 -1.122 -GXB C26 C32 C CH2 0 15.696 -9.523 -0.684 -GXB C28 C33 C CH2 0 15.367 -9.087 0.722 -GXB C29 C34 C C 0 13.974 -9.447 1.202 -GXB N5 N5 N NH1 0 13.352 -8.574 2.016 -GXB C31 C35 C CH2 0 12.002 -8.770 2.564 -GXB C32 C36 C CH2 0 11.725 -7.941 3.798 -GXB O6 O14 O O2 0 11.455 -6.600 3.400 -GXB C34 C37 C CH2 0 10.959 -5.676 4.362 -GXB C35 C38 C CH2 0 10.989 -4.290 3.792 -GXB O15 O15 O O2 0 10.008 -4.170 2.768 -GXB C37 C81 C CH2 0 9.814 -2.909 2.135 -GXB C38 C40 C CH2 0 8.766 -3.067 1.055 -GXB N6 N9 N NH1 0 7.425 -3.357 1.577 -GXB C40 C82 C C 0 6.320 -3.409 0.812 -GXB C41 C42 C CH2 0 5.008 -3.738 1.491 -GXB C42 C43 C CH2 0 4.259 -2.524 1.981 -GXB C43 C44 C C 0 2.894 -2.781 2.589 -GXB N7 N10 N NH1 0 2.325 -1.760 3.254 -GXB C45 C45 C CH2 0 1.004 -1.836 3.890 -GXB C20 C85 C CH2 0 0.591 -0.559 4.587 -GXB O9 O16 O O2 0 0.244 0.410 3.603 -GXB C39 C47 C CH2 0 -0.370 1.627 4.011 -GXB C44 C97 C CH2 0 -0.402 2.589 2.862 -GXB O10 O10 O O2 0 -1.405 2.197 1.932 -GXB C47 C49 C CH2 0 -1.681 3.033 0.812 -GXB C48 C50 C CH2 0 -2.692 2.338 -0.073 -GXB N8 N8 N NH1 0 -4.023 2.223 0.534 -GXB C50 C86 C C 0 -5.104 1.758 -0.118 -GXB C51 C51 C CH2 0 -6.408 1.679 0.647 -GXB C52 C52 C CH2 0 -7.239 2.935 0.557 -GXB C53 C53 C C 0 -8.601 2.884 1.222 -GXB N9 N12 N NH1 0 -9.257 4.051 1.349 -GXB C55 C55 C CH2 0 -10.588 4.177 1.956 -GXB C56 C56 C CH2 0 -11.099 5.600 2.008 -GXB O13 O17 O O2 0 -11.488 5.995 0.696 -GXB C58 C58 C CH2 0 -12.183 7.224 0.518 -GXB C59 C59 C CH2 0 -12.267 7.552 -0.942 -GXB O17 O19 O O2 0 -13.210 6.694 -1.573 -GXB C61 C83 C CH2 0 -13.558 6.922 -2.935 -GXB C62 C62 C CH2 0 -14.451 5.793 -3.400 -GXB N10 N13 N NH1 0 -15.716 5.702 -2.661 -GXB C49 C61 C C 0 -16.700 4.838 -2.968 -GXB C54 C54 C CH2 0 -17.956 4.872 -2.124 -GXB C63 C63 C CH2 0 -17.913 3.956 -0.924 -GXB C64 C64 C C 0 -19.179 3.913 -0.090 -GXB N11 N11 N NH1 0 -19.120 3.269 1.091 -GXB C66 C66 C CH2 0 -20.267 3.160 1.987 -GXB C67 C67 C CH2 0 -20.093 2.300 3.240 -GXB N12 N15 N NH0 0 -21.369 2.168 3.987 -GXB C69 C69 C C 0 -22.306 1.301 3.510 -GXB C70 C70 C CH2 0 -21.490 2.873 5.288 -GXB C71 C84 C CH2 0 -21.429 4.403 5.234 -GXB N13 N16 N NH1 0 -21.824 5.008 6.507 -GXB C74 C74 C C 0 -21.297 6.144 6.988 -GXB O4 O20 O O 0 18.064 -9.837 -0.761 -GXB O5 O21 O O 0 13.440 -10.520 0.863 -GXB O7 O31 O O 0 6.357 -3.199 -0.409 -GXB O8 O23 O O 0 2.324 -3.882 2.469 -GXB O11 O24 O O 0 -5.052 1.400 -1.303 -GXB O12 O25 O O 0 -9.091 1.812 1.624 -GXB O22 O26 O O 0 -16.600 4.038 -3.910 -GXB O23 O27 O O 0 -20.231 4.451 -0.485 -GXB O24 O28 O O 0 -20.443 6.806 6.365 -GXB C33 C71 C CH3 0 -21.783 6.611 8.355 -GXB C30 C73 C CR6 0 -23.795 1.599 3.481 -GXB O14 O29 O O 0 -21.976 0.242 2.974 -GXB C57 C57 C CR16 0 -24.692 0.535 3.364 -GXB C60 C60 C CR16 0 -24.312 2.896 3.466 -GXB C65 C65 C CR16 0 -25.678 3.123 3.373 -GXB C68 C68 C CR16 0 -26.061 0.758 3.298 -GXB C72 C72 C CR6 0 -26.577 2.057 3.314 -GXB N14 N14 N NR5 0 -28.312 2.559 1.746 -GXB N15 N18 N NRD5 0 -28.908 3.703 1.233 -GXB C76 C76 C CR15 0 -27.958 1.762 0.672 -GXB N16 N19 N NRD5 0 -28.928 3.585 -0.079 -GXB C78 C78 C CR5 0 -28.356 2.420 -0.453 -GXB CBL CBL C CH2 0 -28.233 2.023 -1.885 -GXB OBL OBL O O2 0 -27.215 1.009 -2.010 -GXB CBA CBA C CT 0 -26.014 1.134 -2.757 -GXB OBA OBA O O2 0 -25.265 2.324 -2.489 -GXB CBB CBB C CH2 0 -25.220 -0.122 -2.440 -GXB CBK CBK C C 0 -26.346 1.131 -4.268 -GXB OBK OBK O OC -1 -25.665 1.818 -5.069 -GXB OBM OBM O O 0 -27.291 0.429 -4.707 -GXB CBE CBE C CH1 0 -24.577 2.496 -1.225 -GXB CBC CBC C CH1 0 -24.379 -0.060 -1.165 -GXB CBD CBD C CH1 0 -23.622 1.301 -1.025 -GXB OBC OBC O OH1 0 -25.245 -0.304 -0.056 -GXB NBD NBD N NH1 0 -22.462 1.321 -1.927 -GXB CBF CBF C C 0 -21.201 1.030 -1.566 -GXB CBG CBG C CH3 0 -20.152 1.090 -2.642 -GXB OBF OBF O O 0 -20.888 0.722 -0.417 -GXB CBH CBH C CH1 0 -23.927 3.886 -1.204 -GXB CBI CBI C CH1 0 -24.934 5.047 -1.329 -GXB OBH OBH O OH1 0 -23.123 4.046 -0.024 -GXB CBJ CBJ C CH2 0 -24.362 6.444 -1.180 -GXB OBI OBI O OH1 0 -25.549 4.965 -2.621 -GXB OBJ OBJ O OH1 0 -25.368 7.438 -1.345 -GXB C10 C92 C CH2 0 -28.061 2.308 3.173 -GXB H1 H1 H H 0 24.196 1.125 1.550 -GXB H2 H2 H H 0 24.269 3.287 0.435 -GXB H3 H3 H H 0 27.332 4.003 -0.116 -GXB H4 H4 H H 0 26.434 4.912 0.835 -GXB H6 H6 H H 0 26.208 -4.541 -1.656 -GXB H7 H7 H H 0 20.275 3.466 1.525 -GXB H8 H8 H H 0 19.259 3.318 0.326 -GXB H9 H9 H H 0 20.296 4.507 0.341 -GXB H H H H 0 21.799 1.830 1.378 -GXB H11 H11 H H 0 22.987 1.145 -1.020 -GXB H12 H12 H H 0 22.304 -0.686 1.092 -GXB H13 H13 H H 0 23.298 -2.394 -0.120 -GXB H14 H14 H H 0 23.610 -1.428 -1.338 -GXB H15 H15 H H 0 26.764 2.106 1.217 -GXB H16 H16 H H 0 28.544 4.951 1.436 -GXB H17 H17 H H 0 25.564 2.446 2.962 -GXB H18 H18 H H 0 24.645 2.842 -1.606 -GXB H20 H20 H H 0 20.614 -0.432 -0.236 -GXB H21 H21 H H 0 27.697 -1.679 -0.941 -GXB H22 H22 H H 0 26.669 -0.834 -1.796 -GXB H5 H5 H H 0 26.799 -6.601 -3.447 -GXB H10 H10 H H 0 26.893 -6.131 -4.964 -GXB H23 H23 H H 0 24.873 -6.222 -6.281 -GXB H24 H24 H H 0 24.518 -6.081 -2.252 -GXB H25 H25 H H 0 22.237 -6.303 -2.447 -GXB H26 H26 H H 0 22.578 -6.439 -6.466 -GXB H27 H27 H H 0 18.153 -7.049 -4.361 -GXB H28 H28 H H 0 17.760 -5.916 -3.335 -GXB H29 H29 H H 0 20.772 -4.575 -2.670 -GXB H30 H30 H H 0 19.218 -4.439 -2.497 -GXB H31 H31 H H 0 18.993 -3.119 -4.258 -GXB H32 H32 H H 0 20.201 -3.768 -5.033 -GXB H33 H33 H H 0 21.245 -2.356 -3.074 -GXB H34 H34 H H 0 22.018 -0.243 -3.111 -GXB H35 H35 H H 0 21.236 0.784 -4.015 -GXB H36 H36 H H 0 22.705 0.424 -5.765 -GXB H37 H37 H H 0 23.448 -0.704 -4.947 -GXB H38 H38 H H 0 25.519 1.368 -3.258 -GXB H39 H39 H H 0 25.112 -0.092 -3.453 -GXB H40 H40 H H 0 19.025 -7.181 -1.666 -GXB H41 H41 H H 0 19.055 -8.361 -2.712 -GXB H42 H42 H H 0 16.531 -7.605 -2.124 -GXB H43 H43 H H 0 15.600 -10.495 -0.742 -GXB H44 H44 H H 0 15.047 -9.126 -1.299 -GXB H45 H45 H H 0 15.480 -8.117 0.775 -GXB H46 H46 H H 0 16.018 -9.490 1.330 -GXB H47 H47 H H 0 13.763 -7.829 2.237 -GXB H48 H48 H H 0 11.887 -9.716 2.787 -GXB H49 H49 H H 0 11.349 -8.541 1.871 -GXB H50 H50 H H 0 12.505 -7.962 4.396 -GXB H51 H51 H H 0 10.955 -8.314 4.283 -GXB H52 H52 H H 0 11.511 -5.706 5.176 -GXB H53 H53 H H 0 10.036 -5.913 4.606 -GXB H54 H54 H H 0 11.882 -4.105 3.423 -GXB H55 H55 H H 0 10.809 -3.638 4.507 -GXB H58 H58 H H 0 10.657 -2.595 1.737 -GXB H59 H59 H H 0 9.515 -2.243 2.794 -GXB H60 H60 H H 0 9.030 -3.795 0.456 -GXB H61 H61 H H 0 8.722 -2.244 0.528 -GXB H62 H62 H H 0 7.350 -3.508 2.440 -GXB H63 H63 H H 0 5.179 -4.332 2.249 -GXB H64 H64 H H 0 4.441 -4.222 0.857 -GXB H65 H65 H H 0 4.149 -1.907 1.230 -GXB H66 H66 H H 0 4.812 -2.071 2.649 -GXB H67 H67 H H 0 2.765 -1.001 3.314 -GXB H68 H68 H H 0 1.014 -2.568 4.540 -GXB H69 H69 H H 0 0.341 -2.055 3.203 -GXB H70 H70 H H 0 1.332 -0.226 5.140 -GXB H71 H71 H H 0 -0.178 -0.737 5.177 -GXB H72 H72 H H 0 0.132 2.026 4.757 -GXB H73 H73 H H 0 -1.288 1.450 4.318 -GXB H74 H74 H H 0 0.477 2.601 2.419 -GXB H75 H75 H H 0 -0.590 3.494 3.198 -GXB H76 H76 H H 0 -0.856 3.204 0.304 -GXB H77 H77 H H 0 -2.041 3.896 1.116 -GXB H78 H78 H H 0 -2.368 1.439 -0.284 -GXB H79 H79 H H 0 -2.776 2.833 -0.913 -GXB H80 H80 H H 0 -4.110 2.471 1.374 -GXB H81 H81 H H 0 -6.217 1.493 1.588 -GXB H82 H82 H H 0 -6.931 0.930 0.297 -GXB H83 H83 H H 0 -7.367 3.151 -0.388 -GXB H84 H84 H H 0 -6.730 3.669 0.955 -GXB H85 H85 H H 0 -8.871 4.783 1.051 -GXB H86 H86 H H 0 -10.548 3.817 2.866 -GXB H87 H87 H H 0 -11.216 3.629 1.443 -GXB H88 H88 H H 0 -10.393 6.196 2.343 -GXB H89 H89 H H 0 -11.867 5.654 2.622 -GXB H90 H90 H H 0 -11.713 7.950 0.989 -GXB H91 H91 H H 0 -13.089 7.151 0.892 -GXB H92 H92 H H 0 -11.382 7.437 -1.357 -GXB H93 H93 H H 0 -12.539 8.491 -1.051 -GXB H94 H94 H H 0 -12.748 6.956 -3.492 -GXB H95 H95 H H 0 -14.031 7.780 -3.023 -GXB H96 H96 H H 0 -13.973 4.944 -3.301 -GXB H97 H97 H H 0 -14.655 5.915 -4.349 -GXB H98 H98 H H 0 -15.828 6.246 -1.979 -GXB H99 H99 H H 0 -18.715 4.619 -2.686 -GXB H100 H100 H H 0 -18.109 5.788 -1.817 -GXB H101 H101 H H 0 -17.173 4.235 -0.349 -GXB H102 H102 H H 0 -17.716 3.050 -1.234 -GXB H103 H103 H H 0 -18.360 2.901 1.335 -GXB H104 H104 H H 0 -21.018 2.804 1.470 -GXB H105 H105 H H 0 -20.518 4.064 2.268 -GXB H106 H106 H H 0 -19.408 2.705 3.813 -GXB H107 H107 H H 0 -19.771 1.414 2.978 -GXB H132 H132 H H 0 -20.771 2.559 5.875 -GXB H133 H133 H H 0 -22.336 2.614 5.706 -GXB H134 H134 H H 0 -22.019 4.731 4.529 -GXB H135 H135 H H 0 -20.517 4.679 5.013 -GXB H136 H136 H H 0 -22.448 4.598 6.971 -GXB H139 H139 H H 0 -22.158 5.866 8.848 -GXB H137 H137 H H 0 -22.461 7.294 8.243 -GXB H138 H138 H H 0 -21.039 6.980 8.855 -GXB H108 H108 H H 0 -24.374 -0.351 3.372 -GXB H110 H110 H H 0 -23.733 3.629 3.498 -GXB H109 H109 H H 0 -26.001 4.011 3.374 -GXB H57 H57 H H 0 -26.648 0.020 3.237 -GXB H56 H56 H H 0 -27.525 0.930 0.730 -GXB H128 H128 H H 0 -28.001 2.801 -2.425 -GXB H129 H129 H H 0 -29.085 1.673 -2.205 -GXB H121 H121 H H 0 -24.619 -0.312 -3.193 -GXB H123 H123 H H 0 -25.843 -0.879 -2.368 -GXB H119 H119 H H 0 -25.242 2.457 -0.497 -GXB H120 H120 H H 0 -23.703 -0.791 -1.201 -GXB H118 H118 H H 0 -23.295 1.352 -0.090 -GXB H122 H122 H H 0 -24.788 -0.504 0.620 -GXB H140 H140 H H 0 -22.636 1.523 -2.754 -GXB H124 H124 H H 0 -20.496 1.511 -3.444 -GXB H125 H125 H H 0 -19.861 0.191 -2.857 -GXB H126 H126 H H 0 -19.393 1.599 -2.321 -GXB H114 H114 H H 0 -23.304 3.941 -1.972 -GXB H115 H115 H H 0 -25.649 4.934 -0.651 -GXB H113 H113 H H 0 -23.586 4.041 0.713 -GXB H116 H116 H H 0 -23.658 6.587 -1.852 -GXB H117 H117 H H 0 -23.960 6.545 -0.289 -GXB H112 H112 H H 0 -26.265 5.453 -2.660 -GXB H111 H111 H H 0 -25.015 8.202 -1.256 -GXB H131 H131 H H 0 -28.326 3.086 3.706 -GXB H130 H130 H H 0 -28.571 1.528 3.476 +GXB CAE C1 C CH1 0 29.268 -0.468 0.821 +GXB CAH C2 C CH1 0 30.565 -0.973 0.174 +GXB CAJ C3 C CH2 0 32.266 -2.933 0.060 +GXB OAL O1 O O2 0 25.917 -1.757 -0.188 +GXB N26 N1 N NR5 0 23.441 -3.881 -2.998 +GXB C27 C4 C CR15 0 24.399 -3.988 -2.060 +GXB CAG C5 C CH3 0 31.552 3.713 1.209 +GXB CAF C6 C C 0 30.547 2.893 0.448 +GXB OAF O2 O O 0 30.340 3.122 -0.743 +GXB NAD NAD N NH1 0 29.903 1.931 1.131 +GXB CAD C7 C CH1 0 28.913 1.010 0.560 +GXB CAC C8 C CH1 0 27.487 1.339 1.095 +GXB CAB C9 C CH2 0 26.443 0.372 0.545 +GXB CAA C10 C CT 0 26.824 -1.094 0.675 +GXB OAA O3 O O2 0 28.196 -1.317 0.337 +GXB CAI C11 C CH1 0 31.083 -2.298 0.766 +GXB OAJ O4 O OH1 0 32.642 -4.163 0.672 +GXB OAI O5 O OH1 0 31.547 -2.068 2.102 +GXB OAH O6 O OH1 0 30.390 -1.112 -1.245 +GXB CAK C12 C C 0 26.537 -1.726 2.058 +GXB OAM O7 O O 0 27.262 -2.667 2.466 +GXB OAK O8 O OC -1 25.580 -1.352 2.782 +GXB OAC O9 O OH1 0 27.083 2.658 0.723 +GXB CAL C13 C CH2 0 26.333 -2.382 -1.410 +GXB C23 C14 C CR5 0 25.134 -2.843 -2.170 +GXB N24 N3 N NRD5 0 24.602 -2.093 -3.170 +GXB N25 N21 N NRD5 0 23.568 -2.731 -3.676 +GXB C1 C15 C CH2 0 22.366 -4.828 -3.330 +GXB C2 C16 C CR6 0 21.049 -4.136 -3.593 +GXB C3 C17 C CR16 0 20.623 -3.887 -4.887 +GXB C4 C18 C CR16 0 20.250 -3.714 -2.545 +GXB C5 C19 C CR16 0 19.041 -3.084 -2.783 +GXB C6 C20 C CR16 0 19.413 -3.260 -5.128 +GXB C7 C21 C CR6 0 18.635 -2.784 -4.079 +GXB C8 C22 C C 0 17.312 -2.131 -4.421 +GXB N1 N4 N NH0 0 16.781 -1.108 -3.687 +GXB O1 O11 O O 0 16.672 -2.695 -5.311 +GXB C15 C23 C CH2 0 15.310 -0.927 -3.663 +GXB C16 C24 C CH2 0 17.580 -0.058 -3.007 +GXB C9 C25 C CH2 0 18.340 0.850 -3.971 +GXB N2 N2 N NH1 0 19.528 1.446 -3.360 +GXB C18 C26 C C 0 20.665 1.776 -4.002 +GXB C19 C27 C CH2 0 21.797 2.363 -3.183 +GXB O2 O12 O O 0 20.800 1.622 -5.225 +GXB C21 C28 C CH2 0 22.810 1.348 -2.740 +GXB C24 C29 C C 0 23.981 1.979 -2.016 +GXB O3 O13 O O 0 23.915 2.229 -0.807 +GXB N3 N6 N NH2 0 25.066 2.256 -2.731 +GXB C14 C30 C CH2 0 14.630 -1.786 -2.604 +GXB N4 N7 N NH1 0 13.186 -1.575 -2.525 +GXB C25 C31 C C 0 12.343 -2.336 -1.805 +GXB C26 C32 C CH2 0 10.875 -1.969 -1.822 +GXB C28 C33 C CH2 0 10.110 -2.601 -2.949 +GXB C29 C34 C C 0 8.645 -2.220 -2.976 +GXB N5 N5 N NH1 0 7.812 -2.897 -2.164 +GXB C31 C35 C CH2 0 6.369 -2.645 -2.074 +GXB C32 C36 C CH2 0 5.618 -3.701 -1.294 +GXB O6 O14 O O2 0 6.062 -3.673 0.060 +GXB C34 C37 C CH2 0 5.403 -4.484 1.025 +GXB C35 C38 C CH2 0 6.142 -4.420 2.328 +GXB O15 O15 O O2 0 5.922 -3.156 2.944 +GXB C37 C81 C CH2 0 6.439 -2.919 4.250 +GXB C38 C40 C CH2 0 6.162 -1.481 4.630 +GXB N6 N9 N NH1 0 4.742 -1.200 4.873 +GXB C40 C82 C C 0 4.266 0.012 5.209 +GXB C41 C42 C CH2 0 2.770 0.154 5.388 +GXB C42 C43 C CH2 0 2.294 -0.174 6.774 +GXB C43 C44 C C 0 0.798 -0.028 6.947 +GXB N7 N10 N NH1 0 0.319 1.204 7.200 +GXB C45 C45 C CH2 0 -1.104 1.510 7.394 +GXB C20 C85 C CH2 0 -1.351 2.878 7.991 +GXB O9 O16 O O2 0 -0.876 3.868 7.084 +GXB C39 C47 C CH2 0 -1.113 5.242 7.368 +GXB C44 C97 C CH2 0 -0.394 6.098 6.368 +GXB O10 O10 O O2 0 -1.063 6.037 5.114 +GXB C47 C49 C CH2 0 -0.631 6.885 4.054 +GXB C48 C50 C CH2 0 -1.396 6.525 2.799 +GXB N8 N8 N NH1 0 -2.843 6.747 2.911 +GXB C50 C86 C C 0 -3.687 6.764 1.864 +GXB C51 C51 C CH2 0 -5.153 7.009 2.151 +GXB C52 C52 C CH2 0 -5.897 5.771 2.562 +GXB C53 C53 C C 0 -7.364 6.009 2.848 +GXB N9 N12 N NH1 0 -8.218 5.953 1.810 +GXB C55 C55 C CH2 0 -9.670 6.131 1.937 +GXB C56 C56 C CH2 0 -10.412 6.006 0.625 +GXB O13 O17 O O2 0 -10.384 4.644 0.210 +GXB C58 C58 C CH2 0 -11.094 4.258 -0.961 +GXB C59 C59 C CH2 0 -10.824 2.815 -1.264 +GXB O17 O19 O O2 0 -11.480 1.994 -0.305 +GXB C61 C83 C CH2 0 -11.460 0.579 -0.469 +GXB C62 C62 C CH2 0 -12.115 -0.058 0.737 +GXB N10 N13 N NH1 0 -13.570 0.131 0.785 +GXB C49 C61 C C 0 -14.362 -0.396 1.736 +GXB C54 C54 C CH2 0 -15.843 -0.089 1.667 +GXB C63 C63 C CH2 0 -16.617 -1.049 0.810 +GXB C64 C64 C C 0 -18.095 -0.733 0.726 +GXB N11 N11 N NH1 0 -18.889 -1.192 1.710 +GXB C66 C66 C CH2 0 -20.335 -0.991 1.765 +GXB C67 C67 C CH2 0 -21.032 -1.804 2.851 +GXB N12 N15 N NH0 0 -22.466 -1.457 2.989 +GXB C69 C69 C C 0 -23.369 -1.928 2.087 +GXB C70 C70 C CH2 0 -22.899 -0.833 4.262 +GXB C71 C84 C CH2 0 -22.422 0.608 4.467 +GXB N13 N16 N NH1 0 -23.065 1.276 5.597 +GXB C74 C74 C C 0 -22.640 2.452 6.081 +GXB O4 O20 O O 0 12.738 -3.308 -1.144 +GXB O5 O21 O O 0 8.246 -1.314 -3.722 +GXB O7 O31 O O 0 5.013 0.989 5.371 +GXB O8 O23 O O 0 0.057 -1.018 6.850 +GXB O11 O24 O O 0 -3.299 6.582 0.700 +GXB O12 O25 O O 0 -7.748 6.247 4.002 +GXB O22 O26 O O 0 -13.912 -1.111 2.644 +GXB O23 O27 O O 0 -18.541 -0.070 -0.222 +GXB O24 O28 O O 0 -21.695 3.079 5.566 +GXB C33 C71 C CH3 0 -23.352 3.004 7.312 +GXB C30 C73 C CR6 0 -24.445 -1.045 1.490 +GXB O14 O29 O O 0 -23.217 -3.017 1.533 +GXB C57 C57 C CR16 0 -25.602 -1.629 0.988 +GXB C60 C60 C CR16 0 -24.265 0.318 1.286 +GXB C65 C65 C CR16 0 -25.254 1.085 0.696 +GXB C68 C68 C CR16 0 -26.592 -0.858 0.403 +GXB C72 C72 C CR6 0 -26.432 0.509 0.251 +GXB N14 N14 N NR5 0 -27.063 1.792 -1.747 +GXB N15 N18 N NRD5 0 -26.839 3.090 -1.995 +GXB C76 C76 C CR15 0 -26.813 1.047 -2.837 +GXB N16 N19 N NRD5 0 -26.454 3.182 -3.251 +GXB C78 C78 C CR5 0 -26.425 1.937 -3.797 +GXB CBL CBL C CH2 0 -26.020 1.729 -5.218 +GXB OBL OBL O O2 0 -25.830 0.323 -5.477 +GXB CBA CBA C CT 0 -24.595 -0.274 -5.844 +GXB OBA OBA O O2 0 -23.565 -0.064 -4.871 +GXB CBB CBB C CH2 0 -24.915 -1.746 -6.048 +GXB CBK CBK C C 0 -24.085 0.291 -7.195 +GXB OBK OBK O OC -1 -22.859 0.498 -7.374 +GXB OBM OBM O O 0 -24.895 0.536 -8.124 +GXB CBE CBE C CH1 0 -23.608 -0.748 -3.594 +GXB CBC CBC C CH1 0 -24.866 -2.618 -4.793 +GXB CBD CBD C CH1 0 -23.647 -2.262 -3.885 +GXB OBC OBC O OH1 0 -26.106 -2.469 -4.100 +GXB NBD NBD N NH1 0 -22.399 -2.767 -4.473 +GXB CBF CBF C C 0 -21.827 -3.944 -4.169 +GXB CBG CBG C CH3 0 -20.521 -4.262 -4.843 +GXB OBF OBF O O 0 -22.333 -4.750 -3.390 +GXB CBH CBH C CH1 0 -22.444 -0.253 -2.729 +GXB CBI CBI C CH1 0 -22.583 1.221 -2.299 +GXB OBH OBH O OH1 0 -22.264 -1.093 -1.576 +GXB CBJ CBJ C CH2 0 -21.528 1.738 -1.338 +GXB OBI OBI O OH1 0 -22.541 2.032 -3.479 +GXB OBJ OBJ O OH1 0 -21.740 3.111 -1.024 +GXB C10 C92 C CH2 0 -27.492 1.353 -0.412 +GXB H1 H1 H H 0 29.338 -0.573 1.798 +GXB H2 H2 H H 0 31.270 -0.288 0.303 +GXB H3 H3 H H 0 32.040 -3.104 -0.881 +GXB H4 H4 H H 0 33.032 -2.317 0.084 +GXB H6 H6 H H 0 24.524 -4.702 -1.459 +GXB H7 H7 H H 0 31.678 3.372 2.107 +GXB H8 H8 H H 0 31.244 4.631 1.259 +GXB H9 H9 H H 0 32.401 3.691 0.742 +GXB H H H H 0 30.056 1.828 1.981 +GXB H11 H11 H H 0 28.889 1.139 -0.424 +GXB H12 H12 H H 0 27.492 1.276 2.090 +GXB H13 H13 H H 0 25.593 0.524 1.011 +GXB H14 H14 H H 0 26.298 0.577 -0.405 +GXB H15 H15 H H 0 30.345 -2.960 0.797 +GXB H16 H16 H H 0 33.301 -4.486 0.252 +GXB H17 H17 H H 0 30.902 -2.097 2.679 +GXB H18 H18 H H 0 30.407 -0.347 -1.652 +GXB H20 H20 H H 0 27.498 3.235 1.174 +GXB H21 H21 H H 0 26.911 -3.141 -1.212 +GXB H22 H22 H H 0 26.838 -1.746 -1.951 +GXB H5 H5 H H 0 22.257 -5.458 -2.588 +GXB H10 H10 H H 0 22.629 -5.342 -4.122 +GXB H23 H23 H H 0 21.157 -4.163 -5.614 +GXB H24 H24 H H 0 20.525 -3.872 -1.656 +GXB H25 H25 H H 0 18.519 -2.799 -2.053 +GXB H26 H26 H H 0 19.155 -3.087 -6.017 +GXB H27 H27 H H 0 14.938 -1.154 -4.539 +GXB H28 H28 H H 0 15.092 0.013 -3.492 +GXB H29 H29 H H 0 18.222 -0.481 -2.406 +GXB H30 H30 H H 0 16.995 0.499 -2.453 +GXB H31 H31 H H 0 17.746 1.567 -4.273 +GXB H32 H32 H H 0 18.608 0.336 -4.758 +GXB H33 H33 H H 0 19.486 1.615 -2.498 +GXB H34 H34 H H 0 21.428 2.806 -2.393 +GXB H35 H35 H H 0 22.250 3.044 -3.719 +GXB H36 H36 H H 0 23.133 0.858 -3.523 +GXB H37 H37 H H 0 22.376 0.706 -2.144 +GXB H38 H38 H H 0 25.767 2.621 -2.327 +GXB H39 H39 H H 0 25.115 2.093 -3.605 +GXB H40 H40 H H 0 15.025 -1.590 -1.730 +GXB H41 H41 H H 0 14.800 -2.730 -2.801 +GXB H42 H42 H H 0 12.845 -0.902 -2.977 +GXB H43 H43 H H 0 10.789 -0.997 -1.887 +GXB H44 H44 H H 0 10.471 -2.246 -0.975 +GXB H45 H45 H H 0 10.183 -3.574 -2.875 +GXB H46 H46 H H 0 10.520 -2.336 -3.797 +GXB H47 H47 H H 0 8.149 -3.524 -1.647 +GXB H48 H48 H H 0 6.004 -2.598 -2.981 +GXB H49 H49 H H 0 6.232 -1.774 -1.648 +GXB H50 H50 H H 0 5.787 -4.588 -1.684 +GXB H51 H51 H H 0 4.651 -3.523 -1.339 +GXB H52 H52 H H 0 5.368 -5.417 0.715 +GXB H53 H53 H H 0 4.481 -4.168 1.154 +GXB H54 H54 H H 0 7.103 -4.550 2.168 +GXB H55 H55 H H 0 5.827 -5.141 2.918 +GXB H58 H58 H H 0 7.409 -3.087 4.267 +GXB H59 H59 H H 0 6.010 -3.523 4.897 +GXB H60 H60 H H 0 6.476 -0.894 3.912 +GXB H61 H61 H H 0 6.665 -1.261 5.441 +GXB H62 H62 H H 0 4.176 -1.869 4.798 +GXB H63 H63 H H 0 2.316 -0.434 4.752 +GXB H64 H64 H H 0 2.514 1.074 5.178 +GXB H65 H65 H H 0 2.747 0.414 7.412 +GXB H66 H66 H H 0 2.548 -1.094 6.986 +GXB H67 H67 H H 0 0.887 1.874 7.242 +GXB H68 H68 H H 0 -1.492 0.831 7.983 +GXB H69 H69 H H 0 -1.556 1.452 6.527 +GXB H70 H70 H H 0 -0.881 2.957 8.851 +GXB H71 H71 H H 0 -2.314 3.001 8.153 +GXB H72 H72 H H 0 -0.794 5.459 8.273 +GXB H73 H73 H H 0 -2.077 5.430 7.328 +GXB H74 H74 H H 0 0.531 5.780 6.268 +GXB H75 H75 H H 0 -0.367 7.027 6.692 +GXB H76 H76 H H 0 0.334 6.770 3.898 +GXB H77 H77 H H 0 -0.796 7.826 4.286 +GXB H78 H78 H H 0 -1.242 5.581 2.588 +GXB H79 H79 H H 0 -1.055 7.061 2.054 +GXB H80 H80 H H 0 -3.174 6.864 3.718 +GXB H81 H81 H H 0 -5.574 7.379 1.350 +GXB H82 H82 H H 0 -5.230 7.675 2.863 +GXB H83 H83 H H 0 -5.476 5.403 3.364 +GXB H84 H84 H H 0 -5.816 5.104 1.852 +GXB H85 H85 H H 0 -7.895 5.807 1.005 +GXB H86 H86 H H 0 -9.842 7.015 2.320 +GXB H87 H87 H H 0 -10.011 5.460 2.563 +GXB H88 H88 H H 0 -9.985 6.575 -0.055 +GXB H89 H89 H H 0 -11.342 6.308 0.739 +GXB H90 H90 H H 0 -10.812 4.812 -1.724 +GXB H91 H91 H H 0 -12.059 4.390 -0.825 +GXB H92 H92 H H 0 -9.855 2.650 -1.238 +GXB H93 H93 H H 0 -11.149 2.604 -2.168 +GXB H94 H94 H H 0 -10.533 0.259 -0.552 +GXB H95 H95 H H 0 -11.948 0.327 -1.285 +GXB H96 H96 H H 0 -11.727 0.323 1.551 +GXB H97 H97 H H 0 -11.927 -1.018 0.735 +GXB H98 H98 H H 0 -13.939 0.615 0.150 +GXB H99 H99 H H 0 -15.965 0.816 1.318 +GXB H100 H100 H H 0 -16.211 -0.109 2.573 +GXB H101 H101 H H 0 -16.505 -1.952 1.167 +GXB H102 H102 H H 0 -16.241 -1.037 -0.093 +GXB H103 H103 H H 0 -18.510 -1.634 2.369 +GXB H104 H104 H H 0 -20.718 -1.229 0.896 +GXB H105 H105 H H 0 -20.514 -0.040 1.915 +GXB H106 H106 H H 0 -20.569 -1.654 3.702 +GXB H107 H107 H H 0 -20.948 -2.755 2.636 +GXB H132 H132 H H 0 -22.571 -1.378 5.008 +GXB H133 H133 H H 0 -23.878 -0.843 4.303 +GXB H134 H134 H H 0 -22.596 1.125 3.657 +GXB H135 H135 H H 0 -21.455 0.607 4.614 +GXB H136 H136 H H 0 -23.767 0.887 5.956 +GXB H139 H139 H H 0 -23.950 2.337 7.682 +GXB H137 H137 H H 0 -23.864 3.789 7.066 +GXB H138 H138 H H 0 -22.697 3.249 7.982 +GXB H108 H108 H H 0 -25.745 -2.554 1.098 +GXB H110 H110 H H 0 -23.478 0.733 1.586 +GXB H109 H109 H H 0 -25.123 2.014 0.595 +GXB H57 H57 H H 0 -27.386 -1.271 0.102 +GXB H56 H56 H H 0 -26.889 0.111 -2.912 +GXB H128 H128 H H 0 -25.196 2.219 -5.396 +GXB H129 H129 H H 0 -26.712 2.078 -5.810 +GXB H121 H121 H H 0 -24.280 -2.117 -6.699 +GXB H123 H123 H H 0 -25.811 -1.821 -6.444 +GXB H119 H119 H H 0 -24.452 -0.519 -3.139 +GXB H120 H120 H H 0 -24.778 -3.569 -5.076 +GXB H118 H118 H H 0 -23.794 -2.720 -3.017 +GXB H122 H122 H H 0 -26.177 -3.052 -3.495 +GXB H140 H140 H H 0 -22.038 -2.258 -5.079 +GXB H124 H124 H H 0 -20.173 -3.491 -5.316 +GXB H125 H125 H H 0 -20.653 -4.986 -5.473 +GXB H126 H126 H H 0 -19.875 -4.538 -4.175 +GXB H114 H114 H H 0 -21.614 -0.339 -3.263 +GXB H115 H115 H H 0 -23.471 1.356 -1.878 +GXB H113 H113 H H 0 -22.941 -1.077 -1.030 +GXB H116 H116 H H 0 -20.636 1.636 -1.739 +GXB H117 H117 H H 0 -21.552 1.215 -0.505 +GXB H112 H112 H H 0 -22.825 2.836 -3.319 +GXB H111 H111 H H 0 -21.140 3.363 -0.484 +GXB H131 H131 H H 0 -27.676 2.138 0.144 +GXB H130 H130 H H 0 -28.322 0.840 -0.495 loop_ _chem_comp_acedrg.comp_id @@ -622,7 +622,7 @@ GXB CAA CAK SINGLE n 1.523 0.0200 1.523 0.0200 GXB CAJ CAI SINGLE n 1.513 0.0100 1.513 0.0100 GXB CAH CAI SINGLE n 1.530 0.0100 1.530 0.0100 GXB OAL CAL SINGLE n 1.424 0.0160 1.424 0.0160 -GXB CAL C23 SINGLE n 1.491 0.0100 1.491 0.0100 +GXB CAL C23 SINGLE n 1.492 0.0100 1.492 0.0100 GXB CAA OAA SINGLE n 1.407 0.0158 1.407 0.0158 GXB OAL CAA SINGLE n 1.411 0.0100 1.411 0.0100 GXB CAB CAA SINGLE n 1.510 0.0100 1.510 0.0100 @@ -630,22 +630,22 @@ GXB CAE CAH SINGLE n 1.521 0.0100 1.521 0.0100 GXB CAE OAA SINGLE n 1.438 0.0117 1.438 0.0117 GXB CAE CAD SINGLE n 1.530 0.0100 1.530 0.0100 GXB CAH OAH SINGLE n 1.431 0.0100 1.431 0.0100 -GXB C23 N24 SINGLE y 1.333 0.0200 1.333 0.0200 -GXB N24 N25 DOUBLE y 1.312 0.0113 1.312 0.0113 -GXB C27 C23 DOUBLE y 1.364 0.0100 1.364 0.0100 +GXB C23 N24 SINGLE y 1.360 0.0100 1.360 0.0100 +GXB N24 N25 DOUBLE y 1.317 0.0100 1.317 0.0100 +GXB C27 C23 DOUBLE y 1.365 0.0100 1.365 0.0100 GXB NAD CAD SINGLE n 1.459 0.0103 1.459 0.0103 GXB CAF NAD SINGLE n 1.326 0.0129 1.326 0.0129 GXB CAC CAB SINGLE n 1.520 0.0114 1.520 0.0114 GXB CAD CAC SINGLE n 1.531 0.0185 1.531 0.0185 GXB CAC OAC SINGLE n 1.427 0.0100 1.427 0.0100 -GXB N26 N25 SINGLE y 1.394 0.0183 1.394 0.0183 +GXB N26 N25 SINGLE y 1.340 0.0100 1.340 0.0100 GXB CAG CAF SINGLE n 1.500 0.0100 1.500 0.0100 -GXB N26 C27 SINGLE y 1.393 0.0187 1.393 0.0187 +GXB N26 C27 SINGLE y 1.344 0.0100 1.344 0.0100 GXB CAF OAF DOUBLE n 1.225 0.0148 1.225 0.0148 -GXB N26 C1 SINGLE n 1.464 0.0147 1.464 0.0147 -GXB C1 C2 SINGLE n 1.509 0.0101 1.509 0.0101 -GXB C2 C3 DOUBLE y 1.390 0.0115 1.390 0.0115 -GXB C2 C4 SINGLE y 1.390 0.0115 1.390 0.0115 +GXB N26 C1 SINGLE n 1.468 0.0100 1.468 0.0100 +GXB C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 +GXB C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +GXB C2 C4 SINGLE y 1.385 0.0100 1.385 0.0100 GXB C4 C5 DOUBLE y 1.384 0.0103 1.384 0.0103 GXB C3 C6 SINGLE y 1.384 0.0103 1.384 0.0103 GXB C6 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 @@ -737,14 +737,14 @@ GXB C30 C57 DOUBLE y 1.387 0.0100 1.387 0.0100 GXB C30 C60 SINGLE y 1.387 0.0100 1.387 0.0100 GXB C60 C65 DOUBLE y 1.384 0.0100 1.384 0.0100 GXB C57 C68 SINGLE y 1.384 0.0100 1.384 0.0100 -GXB C68 C72 DOUBLE y 1.390 0.0115 1.390 0.0115 -GXB C65 C72 SINGLE y 1.390 0.0115 1.390 0.0115 -GXB N14 N15 SINGLE y 1.394 0.0183 1.394 0.0183 -GXB N14 C76 SINGLE y 1.393 0.0187 1.393 0.0187 -GXB N15 N16 DOUBLE y 1.312 0.0113 1.312 0.0113 -GXB C76 C78 DOUBLE y 1.364 0.0100 1.364 0.0100 -GXB N16 C78 SINGLE y 1.333 0.0200 1.333 0.0200 -GXB C78 CBL SINGLE n 1.491 0.0100 1.491 0.0100 +GXB C68 C72 DOUBLE y 1.385 0.0100 1.385 0.0100 +GXB C65 C72 SINGLE y 1.385 0.0100 1.385 0.0100 +GXB N14 N15 SINGLE y 1.340 0.0100 1.340 0.0100 +GXB N14 C76 SINGLE y 1.344 0.0100 1.344 0.0100 +GXB N15 N16 DOUBLE y 1.317 0.0100 1.317 0.0100 +GXB C76 C78 DOUBLE y 1.365 0.0100 1.365 0.0100 +GXB N16 C78 SINGLE y 1.360 0.0100 1.360 0.0100 +GXB C78 CBL SINGLE n 1.492 0.0100 1.492 0.0100 GXB CBL OBL SINGLE n 1.424 0.0160 1.424 0.0160 GXB OBL CBA SINGLE n 1.411 0.0100 1.411 0.0100 GXB CBA OBA SINGLE n 1.407 0.0158 1.407 0.0158 @@ -767,13 +767,13 @@ GXB CBH OBH SINGLE n 1.431 0.0100 1.431 0.0100 GXB CBI CBJ SINGLE n 1.513 0.0100 1.513 0.0100 GXB CBI OBI SINGLE n 1.429 0.0111 1.429 0.0111 GXB CBJ OBJ SINGLE n 1.424 0.0117 1.424 0.0117 -GXB C72 C10 SINGLE n 1.509 0.0101 1.509 0.0101 -GXB N14 C10 SINGLE n 1.464 0.0147 1.464 0.0147 +GXB C72 C10 SINGLE n 1.508 0.0100 1.508 0.0100 +GXB N14 C10 SINGLE n 1.468 0.0100 1.468 0.0100 GXB CAE H1 SINGLE n 1.092 0.0100 0.985 0.0100 GXB CAH H2 SINGLE n 1.092 0.0100 0.991 0.0102 GXB CAJ H3 SINGLE n 1.092 0.0100 0.983 0.0103 GXB CAJ H4 SINGLE n 1.092 0.0100 0.983 0.0103 -GXB C27 H6 SINGLE n 1.085 0.0150 0.940 0.0112 +GXB C27 H6 SINGLE n 1.085 0.0150 0.942 0.0200 GXB CAG H7 SINGLE n 1.092 0.0100 0.969 0.0173 GXB CAG H8 SINGLE n 1.092 0.0100 0.969 0.0173 GXB CAG H9 SINGLE n 1.092 0.0100 0.969 0.0173 @@ -789,8 +789,8 @@ GXB OAH H18 SINGLE n 0.972 0.0180 0.864 0.0200 GXB OAC H20 SINGLE n 0.972 0.0180 0.840 0.0200 GXB CAL H21 SINGLE n 1.092 0.0100 0.975 0.0102 GXB CAL H22 SINGLE n 1.092 0.0100 0.975 0.0102 -GXB C1 H5 SINGLE n 1.092 0.0100 0.979 0.0169 -GXB C1 H10 SINGLE n 1.092 0.0100 0.979 0.0169 +GXB C1 H5 SINGLE n 1.092 0.0100 0.979 0.0121 +GXB C1 H10 SINGLE n 1.092 0.0100 0.979 0.0121 GXB C3 H23 SINGLE n 1.085 0.0150 0.944 0.0143 GXB C4 H24 SINGLE n 1.085 0.0150 0.944 0.0143 GXB C5 H25 SINGLE n 1.085 0.0150 0.942 0.0169 @@ -886,7 +886,7 @@ GXB C57 H108 SINGLE n 1.085 0.0150 0.942 0.0169 GXB C60 H110 SINGLE n 1.085 0.0150 0.942 0.0169 GXB C65 H109 SINGLE n 1.085 0.0150 0.944 0.0143 GXB C68 H57 SINGLE n 1.085 0.0150 0.944 0.0143 -GXB C76 H56 SINGLE n 1.085 0.0150 0.940 0.0112 +GXB C76 H56 SINGLE n 1.085 0.0150 0.942 0.0200 GXB CBL H128 SINGLE n 1.092 0.0100 0.975 0.0102 GXB CBL H129 SINGLE n 1.092 0.0100 0.975 0.0102 GXB CBB H121 SINGLE n 1.092 0.0100 0.982 0.0133 @@ -906,8 +906,8 @@ GXB CBJ H116 SINGLE n 1.092 0.0100 0.983 0.0103 GXB CBJ H117 SINGLE n 1.092 0.0100 0.983 0.0103 GXB OBI H112 SINGLE n 0.972 0.0180 0.864 0.0200 GXB OBJ H111 SINGLE n 0.972 0.0180 0.846 0.0200 -GXB C10 H131 SINGLE n 1.092 0.0100 0.979 0.0169 -GXB C10 H130 SINGLE n 1.092 0.0100 0.979 0.0169 +GXB C10 H131 SINGLE n 1.092 0.0100 0.979 0.0121 +GXB C10 H130 SINGLE n 1.092 0.0100 0.979 0.0121 loop_ _chem_comp_angle.comp_id @@ -935,12 +935,12 @@ GXB CAI CAJ H3 109.594 1.50 GXB CAI CAJ H4 109.594 1.50 GXB H3 CAJ H4 108.342 2.03 GXB CAL OAL CAA 114.624 2.88 -GXB N25 N26 C27 108.296 2.38 -GXB N25 N26 C1 116.013 3.00 -GXB C27 N26 C1 122.807 3.00 -GXB C23 C27 N26 107.633 3.00 -GXB C23 C27 H6 127.708 2.97 -GXB N26 C27 H6 124.659 3.00 +GXB N25 N26 C27 110.803 1.50 +GXB N25 N26 C1 120.145 1.50 +GXB C27 N26 C1 129.052 1.50 +GXB C23 C27 N26 104.991 1.50 +GXB C23 C27 H6 128.068 2.97 +GXB N26 C27 H6 126.944 2.95 GXB CAF CAG H7 109.560 2.35 GXB CAF CAG H8 109.560 2.35 GXB CAF CAG H9 109.560 2.35 @@ -997,14 +997,14 @@ GXB OAL CAL H22 109.819 1.50 GXB C23 CAL H21 109.903 1.50 GXB C23 CAL H22 109.903 1.50 GXB H21 CAL H22 108.326 1.50 -GXB CAL C23 N24 121.591 2.65 -GXB CAL C23 C27 130.629 1.50 -GXB N24 C23 C27 107.780 1.50 -GXB C23 N24 N25 108.640 1.50 -GXB N24 N25 N26 107.651 3.00 -GXB N26 C1 C2 113.183 3.00 -GXB N26 C1 H5 109.340 1.50 -GXB N26 C1 H10 109.340 1.50 +GXB CAL C23 N24 121.417 2.65 +GXB CAL C23 C27 130.456 1.50 +GXB N24 C23 C27 108.128 1.50 +GXB C23 N24 N25 108.988 1.50 +GXB N24 N25 N26 107.087 1.50 +GXB N26 C1 C2 112.139 1.50 +GXB N26 C1 H5 109.040 1.50 +GXB N26 C1 H10 109.040 1.50 GXB C2 C1 H5 109.157 1.50 GXB C2 C1 H10 109.157 1.50 GXB H5 C1 H10 107.955 1.50 @@ -1350,17 +1350,17 @@ GXB C72 C68 H57 119.635 1.50 GXB C68 C72 C65 118.642 1.50 GXB C68 C72 C10 120.679 1.62 GXB C65 C72 C10 120.679 1.62 -GXB N15 N14 C76 108.296 2.38 -GXB N15 N14 C10 116.013 3.00 -GXB C76 N14 C10 122.807 3.00 -GXB N14 N15 N16 107.651 3.00 -GXB N14 C76 C78 107.633 3.00 -GXB N14 C76 H56 124.659 3.00 -GXB C78 C76 H56 127.708 2.97 -GXB N15 N16 C78 108.640 1.50 -GXB C76 C78 N16 107.780 1.50 -GXB C76 C78 CBL 130.629 1.50 -GXB N16 C78 CBL 121.591 2.65 +GXB N15 N14 C76 110.803 1.50 +GXB N15 N14 C10 120.145 1.50 +GXB C76 N14 C10 129.052 1.50 +GXB N14 N15 N16 107.087 1.50 +GXB N14 C76 C78 104.991 1.50 +GXB N14 C76 H56 126.944 2.95 +GXB C78 C76 H56 128.068 2.97 +GXB N15 N16 C78 108.988 1.50 +GXB C76 C78 N16 108.128 1.50 +GXB C76 C78 CBL 130.456 1.50 +GXB N16 C78 CBL 121.417 2.65 GXB C78 CBL OBL 109.281 1.50 GXB C78 CBL H128 109.903 1.50 GXB C78 CBL H129 109.903 1.50 @@ -1436,11 +1436,11 @@ GXB OBJ CBJ H117 109.147 1.50 GXB H116 CBJ H117 108.342 2.03 GXB CBI OBI H112 109.126 3.00 GXB CBJ OBJ H111 108.800 3.00 -GXB C72 C10 N14 113.183 3.00 +GXB C72 C10 N14 112.139 1.50 GXB C72 C10 H131 109.157 1.50 GXB C72 C10 H130 109.157 1.50 -GXB N14 C10 H131 109.340 1.50 -GXB N14 C10 H130 109.340 1.50 +GXB N14 C10 H131 109.040 1.50 +GXB N14 C10 H130 109.040 1.50 GXB H131 C10 H130 107.955 1.50 loop_ @@ -1453,173 +1453,142 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GXB sp3_sp3_1 OAA CAE CAH CAI 180.000 10.0 3 -GXB sp3_sp3_2 NAD CAD CAE CAH 180.000 10.0 3 -GXB sp3_sp3_3 CAH CAE OAA CAA -60.000 10.0 3 -GXB sp2_sp2_1 C57 C30 C69 N12 180.000 5.0 2 -GXB sp2_sp2_2 C60 C30 C69 O14 180.000 5.0 2 -GXB sp3_sp3_4 N12 C70 C71 N13 180.000 10.0 3 -GXB sp2_sp3_1 C74 N13 C71 C70 120.000 20.0 6 -GXB sp2_sp2_3 C33 C74 N13 C71 180.000 5.0 2 -GXB sp2_sp2_4 O24 C74 N13 H136 180.000 5.0 2 -GXB sp2_sp3_2 N13 C74 C33 H139 0.000 20.0 6 -GXB sp3_sp3_5 OAC CAC CAD NAD -60.000 10.0 3 -GXB const_0 C60 C30 C57 C68 0.000 0.0 1 -GXB const_1 C69 C30 C57 H108 0.000 0.0 1 -GXB const_2 C57 C30 C60 C65 0.000 0.0 1 -GXB const_3 C69 C30 C60 H110 0.000 0.0 1 -GXB const_4 C30 C57 C68 C72 0.000 0.0 1 -GXB const_5 H108 C57 C68 H57 0.000 0.0 1 -GXB const_6 C30 C60 C65 C72 0.000 0.0 1 -GXB const_7 H110 C60 C65 H109 0.000 0.0 1 -GXB const_8 C60 C65 C72 C68 0.000 0.0 1 -GXB const_9 H109 C65 C72 C10 0.000 0.0 1 -GXB sp3_sp3_6 CAA CAB CAC OAC 60.000 10.0 3 -GXB sp3_sp3_7 CAB CAC OAC H20 180.000 10.0 3 -GXB const_10 C57 C68 C72 C65 0.000 0.0 1 -GXB const_11 H57 C68 C72 C10 0.000 0.0 1 -GXB sp2_sp3_3 C68 C72 C10 N14 -90.000 20.0 6 -GXB sp2_sp3_4 C10 N14 N15 N16 180.000 20.0 2 -GXB sp2_sp3_5 C78 C76 N14 C10 180.000 20.0 2 -GXB sp3_sp3_8 N15 N14 C10 C72 -90.000 10.0 6 -GXB const_12 N14 N15 N16 C78 0.000 0.0 1 -GXB const_13 N14 C76 C78 N16 0.000 0.0 1 -GXB const_14 H56 C76 C78 CBL 0.000 0.0 1 -GXB const_15 C76 C78 N16 N15 0.000 0.0 1 -GXB sp2_sp3_6 C76 C78 CBL OBL -90.000 20.0 6 -GXB sp3_sp3_9 C78 CBL OBL CBA 180.000 10.0 3 -GXB sp3_sp3_10 CBK CBA OBL CBL -60.000 10.0 3 -GXB sp3_sp3_11 OBL CBA OBA CBE 60.000 10.0 3 -GXB sp3_sp3_12 OBL CBA CBB CBC 180.000 10.0 3 -GXB sp2_sp3_7 OBK CBK CBA OBL 0.000 20.0 6 -GXB sp3_sp3_13 CAK CAA CAB CAC 180.000 10.0 3 -GXB sp3_sp3_14 CBH CBE OBA CBA 180.000 10.0 3 -GXB sp3_sp3_15 CBA CBB CBC OBC 60.000 10.0 3 -GXB sp3_sp3_16 NBD CBD CBE CBH 180.000 10.0 3 -GXB sp3_sp3_17 OBA CBE CBH CBI 180.000 10.0 3 -GXB sp3_sp3_18 OBC CBC CBD NBD -60.000 10.0 3 -GXB sp3_sp3_19 CBB CBC OBC H122 180.000 10.0 3 -GXB sp2_sp3_8 CBF NBD CBD CBC 0.000 20.0 6 -GXB sp2_sp2_5 CBG CBF NBD CBD 180.000 5.0 2 -GXB sp2_sp2_6 OBF CBF NBD H140 180.000 5.0 2 -GXB sp3_sp3_20 CAK CAA OAA CAE 60.000 10.0 3 -GXB sp2_sp3_9 OAM CAK CAA OAL 120.000 20.0 6 -GXB sp2_sp3_10 NBD CBF CBG H124 0.000 20.0 6 -GXB sp3_sp3_21 OBH CBH CBI CBJ 60.000 10.0 3 -GXB sp3_sp3_22 CBI CBH OBH H113 60.000 10.0 3 -GXB sp3_sp3_23 CBH CBI CBJ OBJ 180.000 10.0 3 -GXB sp3_sp3_24 CBH CBI OBI H112 180.000 10.0 3 -GXB sp3_sp3_25 CBI CBJ OBJ H111 180.000 10.0 3 -GXB sp3_sp3_26 CAJ CAI OAI H17 180.000 10.0 3 -GXB sp3_sp3_27 OAH CAH CAI OAI 60.000 10.0 3 -GXB sp3_sp3_28 CAI CAH OAH H18 180.000 10.0 3 -GXB sp2_sp3_11 N24 C23 CAL OAL -90.000 20.0 6 -GXB const_16 C27 C23 N24 N25 0.000 0.0 1 -GXB const_17 C23 N24 N25 N26 0.000 0.0 1 -GXB sp2_sp3_12 C3 C2 C1 N26 -90.000 20.0 6 -GXB const_18 C4 C2 C3 C6 0.000 0.0 1 -GXB const_19 C1 C2 C3 H23 0.000 0.0 1 -GXB const_20 C3 C2 C4 C5 0.000 0.0 1 -GXB const_21 C1 C2 C4 H24 0.000 0.0 1 -GXB const_22 C2 C3 C6 C7 0.000 0.0 1 -GXB const_23 H23 C3 C6 H26 0.000 0.0 1 -GXB sp3_sp3_29 OAI CAI CAJ OAJ 180.000 10.0 3 -GXB sp3_sp3_30 CAI CAJ OAJ H16 180.000 10.0 3 -GXB const_24 C2 C4 C5 C7 0.000 0.0 1 -GXB const_25 H24 C4 C5 H25 0.000 0.0 1 -GXB const_26 C4 C5 C7 C6 0.000 0.0 1 -GXB const_27 H25 C5 C7 C8 0.000 0.0 1 -GXB const_28 C3 C6 C7 C5 0.000 0.0 1 -GXB const_29 H26 C6 C7 C8 0.000 0.0 1 -GXB sp2_sp2_7 C6 C7 C8 N1 180.000 5.0 2 -GXB sp2_sp2_8 C5 C7 C8 O1 180.000 5.0 2 -GXB sp2_sp2_9 C7 C8 N1 C15 180.000 5.0 2 -GXB sp2_sp2_10 O1 C8 N1 C16 180.000 5.0 2 -GXB sp2_sp3_13 C8 N1 C15 C14 120.000 20.0 6 -GXB sp2_sp3_14 C8 N1 C16 C9 120.000 20.0 6 -GXB sp3_sp3_31 N4 C14 C15 N1 180.000 10.0 3 -GXB sp3_sp3_32 N1 C16 C9 N2 180.000 10.0 3 -GXB sp2_sp3_15 C18 N2 C9 C16 120.000 20.0 6 -GXB sp3_sp3_33 CAK CAA OAL CAL 180.000 10.0 3 -GXB sp3_sp3_34 C23 CAL OAL CAA 180.000 10.0 3 -GXB sp2_sp2_11 C19 C18 N2 C9 180.000 5.0 2 -GXB sp2_sp2_12 O2 C18 N2 H33 180.000 5.0 2 -GXB sp2_sp3_16 N2 C18 C19 C21 120.000 20.0 6 -GXB sp3_sp3_35 C18 C19 C21 C24 180.000 10.0 3 -GXB sp2_sp3_17 O3 C24 C21 C19 120.000 20.0 6 -GXB sp2_sp2_13 C21 C24 N3 H38 180.000 5.0 2 -GXB sp2_sp2_14 O3 C24 N3 H39 180.000 5.0 2 -GXB sp2_sp3_18 C25 N4 C14 C15 120.000 20.0 6 -GXB sp2_sp2_15 C26 C25 N4 C14 180.000 5.0 2 -GXB sp2_sp2_16 O4 C25 N4 H42 180.000 5.0 2 -GXB sp2_sp3_19 N24 N25 N26 C1 180.000 20.0 2 -GXB sp3_sp3_36 N25 N26 C1 C2 -90.000 10.0 6 -GXB sp2_sp3_20 C23 C27 N26 C1 180.000 20.0 2 -GXB sp2_sp3_21 N4 C25 C26 C28 120.000 20.0 6 -GXB sp3_sp3_37 C25 C26 C28 C29 180.000 10.0 3 -GXB sp2_sp3_22 N5 C29 C28 C26 120.000 20.0 6 -GXB sp2_sp2_17 C28 C29 N5 C31 180.000 5.0 2 -GXB sp2_sp2_18 O5 C29 N5 H47 180.000 5.0 2 -GXB sp2_sp3_23 C29 N5 C31 C32 120.000 20.0 6 -GXB sp3_sp3_38 N5 C31 C32 O6 180.000 10.0 3 -GXB sp3_sp3_39 C31 C32 O6 C34 180.000 10.0 3 -GXB sp3_sp3_40 C35 C34 O6 C32 180.000 10.0 3 -GXB sp3_sp3_41 O6 C34 C35 O15 180.000 10.0 3 -GXB sp3_sp3_42 C34 C35 O15 C37 180.000 10.0 3 -GXB const_30 N24 C23 C27 N26 0.000 0.0 1 -GXB const_31 CAL C23 C27 H6 0.000 0.0 1 -GXB sp3_sp3_43 C38 C37 O15 C35 180.000 10.0 3 -GXB sp3_sp3_44 O15 C37 C38 N6 180.000 10.0 3 -GXB sp2_sp3_24 C40 N6 C38 C37 120.000 20.0 6 -GXB sp2_sp2_19 C41 C40 N6 C38 180.000 5.0 2 -GXB sp2_sp2_20 O7 C40 N6 H62 180.000 5.0 2 -GXB sp2_sp3_25 N6 C40 C41 C42 120.000 20.0 6 -GXB sp3_sp3_45 C40 C41 C42 C43 180.000 10.0 3 -GXB sp2_sp3_26 N7 C43 C42 C41 120.000 20.0 6 -GXB sp2_sp2_21 C42 C43 N7 C45 180.000 5.0 2 -GXB sp2_sp2_22 O8 C43 N7 H67 180.000 5.0 2 -GXB sp2_sp3_27 C43 N7 C45 C20 120.000 20.0 6 -GXB sp3_sp3_46 O9 C20 C45 N7 180.000 10.0 3 -GXB sp2_sp3_28 NAD CAF CAG H7 0.000 20.0 6 -GXB sp3_sp3_47 C45 C20 O9 C39 180.000 10.0 3 -GXB sp3_sp3_48 C44 C39 O9 C20 180.000 10.0 3 -GXB sp3_sp3_49 O9 C39 C44 O10 180.000 10.0 3 -GXB sp3_sp3_50 C39 C44 O10 C47 180.000 10.0 3 -GXB sp3_sp3_51 C48 C47 O10 C44 180.000 10.0 3 -GXB sp3_sp3_52 O10 C47 C48 N8 180.000 10.0 3 -GXB sp2_sp3_29 C50 N8 C48 C47 120.000 20.0 6 -GXB sp2_sp2_23 C51 C50 N8 C48 180.000 5.0 2 -GXB sp2_sp2_24 O11 C50 N8 H80 180.000 5.0 2 -GXB sp2_sp3_30 N8 C50 C51 C52 120.000 20.0 6 -GXB sp3_sp3_53 C50 C51 C52 C53 180.000 10.0 3 -GXB sp2_sp2_25 CAG CAF NAD CAD 180.000 5.0 2 -GXB sp2_sp2_26 OAF CAF NAD H 180.000 5.0 2 -GXB sp2_sp3_31 N9 C53 C52 C51 120.000 20.0 6 -GXB sp2_sp2_27 C52 C53 N9 C55 180.000 5.0 2 -GXB sp2_sp2_28 O12 C53 N9 H85 180.000 5.0 2 -GXB sp2_sp3_32 C53 N9 C55 C56 120.000 20.0 6 -GXB sp3_sp3_54 N9 C55 C56 O13 180.000 10.0 3 -GXB sp3_sp3_55 C55 C56 O13 C58 180.000 10.0 3 -GXB sp3_sp3_56 C59 C58 O13 C56 180.000 10.0 3 -GXB sp3_sp3_57 O13 C58 C59 O17 180.000 10.0 3 -GXB sp3_sp3_58 C58 C59 O17 C61 180.000 10.0 3 -GXB sp3_sp3_59 C62 C61 O17 C59 180.000 10.0 3 -GXB sp3_sp3_60 O17 C61 C62 N10 180.000 10.0 3 -GXB sp2_sp3_33 C49 N10 C62 C61 120.000 20.0 6 -GXB sp2_sp2_29 C54 C49 N10 C62 180.000 5.0 2 -GXB sp2_sp2_30 O22 C49 N10 H98 180.000 5.0 2 -GXB sp2_sp3_34 N10 C49 C54 C63 120.000 20.0 6 -GXB sp3_sp3_61 C49 C54 C63 C64 180.000 10.0 3 -GXB sp2_sp3_35 N11 C64 C63 C54 120.000 20.0 6 -GXB sp2_sp2_31 C63 C64 N11 C66 180.000 5.0 2 -GXB sp2_sp2_32 O23 C64 N11 H103 180.000 5.0 2 -GXB sp2_sp3_36 C64 N11 C66 C67 120.000 20.0 6 -GXB sp3_sp3_62 N11 C66 C67 N12 180.000 10.0 3 -GXB sp2_sp3_37 C69 N12 C67 C66 120.000 20.0 6 -GXB sp2_sp2_33 C30 C69 N12 C67 180.000 5.0 2 -GXB sp2_sp2_34 O14 C69 N12 C70 180.000 5.0 2 -GXB sp2_sp3_38 C67 N12 C70 C71 120.000 20.0 6 -GXB sp2_sp3_39 CAF NAD CAD CAE 0.000 20.0 6 +GXB sp3_sp3_1 OAA CAE CAH CAI 180.000 10.0 3 +GXB sp3_sp3_2 NAD CAD CAE CAH 180.000 10.0 3 +GXB sp3_sp3_3 CAH CAE OAA CAA -60.000 10.0 3 +GXB sp2_sp2_1 C57 C30 C69 N12 180.000 5.0 2 +GXB sp3_sp3_4 N12 C70 C71 N13 180.000 10.0 3 +GXB sp2_sp3_1 C74 N13 C71 C70 120.000 20.0 6 +GXB sp2_sp2_2 O24 C74 N13 C71 0.000 5.0 2 +GXB sp2_sp3_2 N13 C74 C33 H139 0.000 20.0 6 +GXB sp3_sp3_5 OAC CAC CAD NAD -60.000 10.0 3 +GXB const_0 C69 C30 C57 C68 180.000 0.0 1 +GXB const_1 C69 C30 C60 C65 180.000 0.0 1 +GXB const_2 C30 C57 C68 C72 0.000 0.0 1 +GXB const_3 C30 C60 C65 C72 0.000 0.0 1 +GXB const_4 C60 C65 C72 C10 180.000 0.0 1 +GXB sp3_sp3_6 CAA CAB CAC OAC 60.000 10.0 3 +GXB sp3_sp3_7 CAB CAC OAC H20 180.000 10.0 3 +GXB const_5 C57 C68 C72 C10 180.000 0.0 1 +GXB sp2_sp3_3 C68 C72 C10 N14 -90.000 20.0 6 +GXB const_6 C10 N14 N15 N16 180.000 0.0 1 +GXB const_7 C78 C76 N14 C10 180.000 0.0 1 +GXB sp2_sp3_4 N15 N14 C10 C72 -90.000 20.0 6 +GXB const_8 N14 N15 N16 C78 0.000 0.0 1 +GXB const_9 N14 C76 C78 CBL 180.000 0.0 1 +GXB const_10 CBL C78 N16 N15 180.000 0.0 1 +GXB sp2_sp3_5 C76 C78 CBL OBL -90.000 20.0 6 +GXB sp3_sp3_8 C78 CBL OBL CBA 180.000 10.0 3 +GXB sp3_sp3_9 CBK CBA OBL CBL -60.000 10.0 3 +GXB sp3_sp3_10 OBL CBA OBA CBE 60.000 10.0 3 +GXB sp3_sp3_11 OBL CBA CBB CBC 180.000 10.0 3 +GXB sp2_sp3_6 OBK CBK CBA OBL 0.000 20.0 6 +GXB sp3_sp3_12 CAK CAA CAB CAC 180.000 10.0 3 +GXB sp3_sp3_13 CBH CBE OBA CBA 180.000 10.0 3 +GXB sp3_sp3_14 CBA CBB CBC OBC 60.000 10.0 3 +GXB sp3_sp3_15 NBD CBD CBE CBH 180.000 10.0 3 +GXB sp3_sp3_16 OBA CBE CBH CBI 180.000 10.0 3 +GXB sp3_sp3_17 OBC CBC CBD NBD -60.000 10.0 3 +GXB sp3_sp3_18 CBB CBC OBC H122 180.000 10.0 3 +GXB sp2_sp3_7 CBF NBD CBD CBC 0.000 20.0 6 +GXB sp2_sp2_3 CBG CBF NBD CBD 180.000 5.0 2 +GXB sp3_sp3_19 CAK CAA OAA CAE 60.000 10.0 3 +GXB sp2_sp3_8 OAM CAK CAA OAL 120.000 20.0 6 +GXB sp2_sp3_9 NBD CBF CBG H124 0.000 20.0 6 +GXB sp3_sp3_20 OBH CBH CBI CBJ 60.000 10.0 3 +GXB sp3_sp3_21 CBI CBH OBH H113 60.000 10.0 3 +GXB sp3_sp3_22 CBH CBI CBJ OBJ 180.000 10.0 3 +GXB sp3_sp3_23 CBH CBI OBI H112 180.000 10.0 3 +GXB sp3_sp3_24 CBI CBJ OBJ H111 180.000 10.0 3 +GXB sp3_sp3_25 CAJ CAI OAI H17 180.000 10.0 3 +GXB sp3_sp3_26 OAH CAH CAI OAI 60.000 10.0 3 +GXB sp3_sp3_27 CAI CAH OAH H18 180.000 10.0 3 +GXB sp2_sp3_10 N24 C23 CAL OAL -90.000 20.0 6 +GXB const_11 CAL C23 N24 N25 180.000 0.0 1 +GXB const_12 C23 N24 N25 N26 0.000 0.0 1 +GXB sp2_sp3_11 C3 C2 C1 N26 -90.000 20.0 6 +GXB const_13 C1 C2 C3 C6 180.000 0.0 1 +GXB const_14 C1 C2 C4 C5 180.000 0.0 1 +GXB const_15 C2 C3 C6 C7 0.000 0.0 1 +GXB sp3_sp3_28 OAI CAI CAJ OAJ 180.000 10.0 3 +GXB sp3_sp3_29 CAI CAJ OAJ H16 180.000 10.0 3 +GXB const_16 C2 C4 C5 C7 0.000 0.0 1 +GXB const_17 C4 C5 C7 C8 180.000 0.0 1 +GXB const_18 C3 C6 C7 C8 180.000 0.0 1 +GXB sp2_sp2_4 C6 C7 C8 N1 180.000 5.0 2 +GXB sp2_sp2_5 O1 C8 N1 C15 0.000 5.0 2 +GXB sp2_sp3_12 C8 N1 C15 C14 120.000 20.0 6 +GXB sp2_sp3_13 C8 N1 C16 C9 120.000 20.0 6 +GXB sp3_sp3_30 N4 C14 C15 N1 180.000 10.0 3 +GXB sp3_sp3_31 N1 C16 C9 N2 180.000 10.0 3 +GXB sp2_sp3_14 C18 N2 C9 C16 120.000 20.0 6 +GXB sp3_sp3_32 CAK CAA OAL CAL 180.000 10.0 3 +GXB sp3_sp3_33 C23 CAL OAL CAA 180.000 10.0 3 +GXB sp2_sp2_6 C19 C18 N2 C9 180.000 5.0 2 +GXB sp2_sp3_15 N2 C18 C19 C21 120.000 20.0 6 +GXB sp3_sp3_34 C18 C19 C21 C24 180.000 10.0 3 +GXB sp2_sp3_16 O3 C24 C21 C19 120.000 20.0 6 +GXB sp2_sp2_7 C21 C24 N3 H38 180.000 5.0 2 +GXB sp2_sp3_17 C25 N4 C14 C15 120.000 20.0 6 +GXB sp2_sp2_8 C26 C25 N4 C14 180.000 5.0 2 +GXB const_19 N24 N25 N26 C1 180.000 0.0 1 +GXB sp2_sp3_18 N25 N26 C1 C2 -90.000 20.0 6 +GXB const_20 C23 C27 N26 C1 180.000 0.0 1 +GXB sp2_sp3_19 N4 C25 C26 C28 120.000 20.0 6 +GXB sp3_sp3_35 C25 C26 C28 C29 180.000 10.0 3 +GXB sp2_sp3_20 N5 C29 C28 C26 120.000 20.0 6 +GXB sp2_sp2_9 C28 C29 N5 C31 180.000 5.0 2 +GXB sp2_sp3_21 C29 N5 C31 C32 120.000 20.0 6 +GXB sp3_sp3_36 N5 C31 C32 O6 180.000 10.0 3 +GXB sp3_sp3_37 C31 C32 O6 C34 180.000 10.0 3 +GXB sp3_sp3_38 C35 C34 O6 C32 180.000 10.0 3 +GXB sp3_sp3_39 O6 C34 C35 O15 180.000 10.0 3 +GXB sp3_sp3_40 C34 C35 O15 C37 180.000 10.0 3 +GXB const_21 CAL C23 C27 N26 180.000 0.0 1 +GXB sp3_sp3_41 C38 C37 O15 C35 180.000 10.0 3 +GXB sp3_sp3_42 O15 C37 C38 N6 180.000 10.0 3 +GXB sp2_sp3_22 C40 N6 C38 C37 120.000 20.0 6 +GXB sp2_sp2_10 C41 C40 N6 C38 180.000 5.0 2 +GXB sp2_sp3_23 N6 C40 C41 C42 120.000 20.0 6 +GXB sp3_sp3_43 C40 C41 C42 C43 180.000 10.0 3 +GXB sp2_sp3_24 N7 C43 C42 C41 120.000 20.0 6 +GXB sp2_sp2_11 C42 C43 N7 C45 180.000 5.0 2 +GXB sp2_sp3_25 C43 N7 C45 C20 120.000 20.0 6 +GXB sp3_sp3_44 O9 C20 C45 N7 180.000 10.0 3 +GXB sp2_sp3_26 NAD CAF CAG H7 0.000 20.0 6 +GXB sp3_sp3_45 C45 C20 O9 C39 180.000 10.0 3 +GXB sp3_sp3_46 C44 C39 O9 C20 180.000 10.0 3 +GXB sp3_sp3_47 O9 C39 C44 O10 180.000 10.0 3 +GXB sp3_sp3_48 C39 C44 O10 C47 180.000 10.0 3 +GXB sp3_sp3_49 C48 C47 O10 C44 180.000 10.0 3 +GXB sp3_sp3_50 O10 C47 C48 N8 180.000 10.0 3 +GXB sp2_sp3_27 C50 N8 C48 C47 120.000 20.0 6 +GXB sp2_sp2_12 C51 C50 N8 C48 180.000 5.0 2 +GXB sp2_sp3_28 N8 C50 C51 C52 120.000 20.0 6 +GXB sp3_sp3_51 C50 C51 C52 C53 180.000 10.0 3 +GXB sp2_sp2_13 CAG CAF NAD CAD 180.000 5.0 2 +GXB sp2_sp3_29 N9 C53 C52 C51 120.000 20.0 6 +GXB sp2_sp2_14 C52 C53 N9 C55 180.000 5.0 2 +GXB sp2_sp3_30 C53 N9 C55 C56 120.000 20.0 6 +GXB sp3_sp3_52 N9 C55 C56 O13 180.000 10.0 3 +GXB sp3_sp3_53 C55 C56 O13 C58 180.000 10.0 3 +GXB sp3_sp3_54 C59 C58 O13 C56 180.000 10.0 3 +GXB sp3_sp3_55 O13 C58 C59 O17 180.000 10.0 3 +GXB sp3_sp3_56 C58 C59 O17 C61 180.000 10.0 3 +GXB sp3_sp3_57 C62 C61 O17 C59 180.000 10.0 3 +GXB sp3_sp3_58 O17 C61 C62 N10 180.000 10.0 3 +GXB sp2_sp3_31 C49 N10 C62 C61 120.000 20.0 6 +GXB sp2_sp2_15 C54 C49 N10 C62 180.000 5.0 2 +GXB sp2_sp3_32 N10 C49 C54 C63 120.000 20.0 6 +GXB sp3_sp3_59 C49 C54 C63 C64 180.000 10.0 3 +GXB sp2_sp3_33 N11 C64 C63 C54 120.000 20.0 6 +GXB sp2_sp2_16 C63 C64 N11 C66 180.000 5.0 2 +GXB sp2_sp3_34 C64 N11 C66 C67 120.000 20.0 6 +GXB sp3_sp3_60 N11 C66 C67 N12 180.000 10.0 3 +GXB sp2_sp3_35 C69 N12 C67 C66 120.000 20.0 6 +GXB sp2_sp2_17 O14 C69 N12 C67 0.000 5.0 2 +GXB sp2_sp3_36 C67 N12 C70 C71 120.000 20.0 6 +GXB sp2_sp3_37 CAF NAD CAD CAE 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -1874,7 +1843,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GXB acedrg 290 "dictionary generator" +GXB acedrg 314 "dictionary generator" GXB acedrg_database 12 "data source" -GXB rdkit 2019.09.1 "Chemoinformatics tool" -GXB servalcat 0.4.57 'optimization tool' +GXB rdkit 2023.03.3 "Chemoinformatics tool" +GXB servalcat 0.4.102 'optimization tool' diff --git a/h/HHC.cif b/h/HHC.cif index c1db56e344..2b349caf6e 100644 --- a/h/HHC.cif +++ b/h/HHC.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HHC HHC ~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide NON-POLYMER 37 22 . +HHC HHC "~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide" NON-POLYMER 37 23 . data_comp_HHC loop_ @@ -20,92 +20,134 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HHC C10 C10 C CR6 0 -17.183 -31.520 36.475 -HHC C13 C13 C CR5 0 -17.208 -30.372 40.075 -HHC C15 C15 C CH2 0 -17.336 -29.539 42.565 -HHC C C17 C C1 0 -16.773 -27.436 41.261 -HHC C02 C02 C C 0 -19.700 -27.573 32.751 -HHC C04 C04 C CH1 0 -19.178 -28.295 33.990 -HHC C06 C06 C CH2 0 -19.322 -29.810 33.829 -HHC C08 C08 C C 0 -17.594 -31.021 35.117 -HHC C11 C11 C CR16 0 -17.388 -30.716 37.592 -HHC C12 C12 C CR6 0 -17.003 -31.171 38.851 -HHC CA C16 C CH1 0 -17.753 -28.582 41.434 -HHC C55 C55 C CR16 0 -16.231 -33.148 37.937 -HHC C56 C56 C CR16 0 -16.585 -32.763 36.657 -HHC N01 N01 N NH2 0 -20.989 -27.256 32.752 -HHC N05 N05 N NT2 0 -17.796 -27.907 34.281 -HHC N07 N07 N NH1 0 -18.837 -30.533 35.002 -HHC N N53 N NRD5 0 -17.858 -29.275 40.128 -HHC N54 N54 N NRD6 0 -16.431 -32.380 39.023 -HHC O03 O03 O O 0 -18.943 -27.315 31.816 -HHC O09 O09 O O 0 -16.786 -31.018 34.188 -HHC O O52 O O 0 -15.601 -27.612 41.112 -HHC S14 S14 S S2 0 -16.619 -30.866 41.610 -HHC H151 H151 H H 0 -18.103 -29.869 43.087 -HHC H152 H152 H H 0 -16.664 -29.155 43.174 -HHC H6 H2 H H 0 -17.109 -26.547 41.272 -HHC H3 H3 H H 0 -19.737 -28.023 34.761 -HHC H061 H061 H H 0 -18.831 -30.097 33.032 -HHC H062 H062 H H 0 -20.268 -30.025 33.692 -HHC H111 H111 H H 0 -17.792 -29.871 37.487 -HHC HA H4 H H 0 -18.650 -28.210 41.650 -HHC H551 H551 H H 0 -15.827 -33.993 38.058 -HHC H561 H561 H H 0 -16.425 -33.335 35.924 -HHC H011 H011 H H 0 -21.513 -27.462 33.435 -HHC H012 H012 H H 0 -21.330 -26.829 32.057 -HHC H5 H5 H H 0 -17.267 -28.107 33.579 -HHC H051 H051 H H 0 -17.750 -27.016 34.416 -HHC H071 H071 H H 0 -19.406 -30.660 35.653 +HHC C10 C10 C CR6 0 -0.063 -0.146 -1.034 +HHC C13 C13 C CR5 0 -3.762 -0.187 -0.183 +HHC C15 C15 C CH2 0 -6.170 -0.327 0.602 +HHC C C17 C C 0 -5.399 0.787 2.774 +HHC C02 C02 C C 0 5.622 0.404 0.772 +HHC C04 C04 C CH1 0 4.405 -0.237 0.099 +HHC C06 C06 C CH2 0 3.662 0.810 -0.745 +HHC C08 C08 C C 0 1.203 0.488 -0.491 +HHC C11 C11 C CR16 0 -1.266 0.122 -0.380 +HHC C12 C12 C CR6 0 -2.454 -0.432 -0.838 +HHC CA C16 C CH1 0 -5.314 0.772 1.246 +HHC C55 C55 C CR16 0 -1.347 -1.492 -2.546 +HHC C56 C56 C CR16 0 -0.129 -0.976 -2.151 +HHC N01 N01 N NH2 0 5.478 0.837 2.021 +HHC N05 N05 N N32 0 4.796 -1.427 -0.656 +HHC N07 N07 N NH1 0 2.353 0.344 -1.180 +HHC N N53 N NRD5 0 -3.912 0.553 0.846 +HHC N54 N54 N NRD6 0 -2.499 -1.234 -1.913 +HHC O03 O03 O O 0 6.682 0.506 0.153 +HHC O09 O09 O O 0 1.171 1.124 0.570 +HHC O O52 O O 0 -6.024 1.730 3.303 +HHC S14 S14 S S2 0 -5.230 -0.942 -0.818 +HHC OXT OXT O OC -1 -4.851 -0.132 3.421 +HHC H151 H151 H H 0 -6.342 -1.064 1.235 +HHC H152 H152 H H 0 -7.034 0.041 0.300 +HHC H3 H3 H H 0 3.785 -0.545 0.809 +HHC H061 H061 H H 0 4.198 1.021 -1.533 +HHC H062 H062 H H 0 3.558 1.630 -0.225 +HHC H111 H111 H H 0 -1.267 0.681 0.378 +HHC HA HA H H 0 -5.611 1.652 0.904 +HHC H551 H551 H H 0 -1.373 -2.057 -3.305 +HHC H561 H561 H H 0 0.650 -1.198 -2.637 +HHC H011 H011 H H 0 6.175 1.208 2.427 +HHC H012 H012 H H 0 4.711 0.776 2.468 +HHC H5 H5 H H 0 4.077 -1.838 -1.032 +HHC H051 H051 H H 0 5.393 -1.219 -1.310 +HHC H071 H071 H H 0 2.370 -0.026 -1.957 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HHC C10 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +HHC C13 C[5](C[6a]C[6a]N[6a])(N[5]C[5])(S[5]C[5]){3|C<3>,4|H<1>} +HHC C15 C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>} +HHC C C(C[5]C[5]N[5]H)(O)2 +HHC C02 C(CCHN)(NHH)(O) +HHC C04 C(CHHN)(CNO)(NHH)(H) +HHC C06 C(CCHN)(NCH)(H)2 +HHC C08 C(C[6a]C[6a]2)(NCH)(O) +HHC C11 C[6a](C[6a]N[6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>} +HHC C12 C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,2|C<3>,2|C<4>} +HHC CA C[5](C[5]S[5]HH)(N[5]C[5])(COO)(H){1|C<3>} +HHC C55 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){3|C<3>} +HHC C56 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +HHC N01 N(CCO)(H)2 +HHC N05 N(CCCH)(H)2 +HHC N07 N(CC[6a]O)(CCHH)(H) +HHC N N[5](C[5]C[6a]S[5])(C[5]C[5]CH){1|C<3>,1|N<2>,2|H<1>} +HHC N54 N[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +HHC O03 O(CCN) +HHC O09 O(CC[6a]N) +HHC O O(CC[5]O) +HHC S14 S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|H<1>,1|N<2>,2|C<3>} +HHC OXT O(CC[5]O) +HHC H151 H(C[5]C[5]S[5]H) +HHC H152 H(C[5]C[5]S[5]H) +HHC H3 H(CCCN) +HHC H061 H(CCHN) +HHC H062 H(CCHN) +HHC H111 H(C[6a]C[6a]2) +HHC HA H(C[5]C[5]N[5]C) +HHC H551 H(C[6a]C[6a]N[6a]) +HHC H561 H(C[6a]C[6a]2) +HHC H011 H(NCH) +HHC H012 H(NCH) +HHC H5 H(NCH) +HHC H051 H(NCH) +HHC H071 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 -HHC C02 O03 DOUBLE n 1.230 0.0100 1.230 0.0100 -HHC C08 O09 DOUBLE n 1.230 0.0114 1.230 0.0114 -HHC C02 N01 SINGLE n 1.325 0.0100 1.325 0.0100 -HHC C02 C04 SINGLE n 1.524 0.0100 1.524 0.0100 -HHC C04 C06 SINGLE n 1.530 0.0103 1.530 0.0103 -HHC C06 N07 SINGLE n 1.457 0.0100 1.457 0.0100 -HHC C08 N07 SINGLE n 1.333 0.0111 1.333 0.0111 -HHC C10 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -HHC C04 N05 SINGLE n 1.463 0.0141 1.463 0.0141 +HHC C02 O03 DOUBLE n 1.229 0.0152 1.229 0.0152 +HHC C08 O09 DOUBLE n 1.230 0.0143 1.230 0.0143 +HHC C02 N01 SINGLE n 1.324 0.0120 1.324 0.0120 +HHC C02 C04 SINGLE n 1.527 0.0100 1.527 0.0100 +HHC C04 C06 SINGLE n 1.531 0.0136 1.531 0.0136 +HHC C06 N07 SINGLE n 1.451 0.0108 1.451 0.0108 +HHC C08 N07 SINGLE n 1.337 0.0100 1.337 0.0100 +HHC C10 C08 SINGLE n 1.501 0.0108 1.501 0.0108 +HHC C04 N05 SINGLE n 1.460 0.0100 1.460 0.0100 HHC C10 C56 DOUBLE y 1.389 0.0100 1.389 0.0100 -HHC C55 C56 SINGLE y 1.378 0.0104 1.378 0.0104 -HHC C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +HHC C55 C56 SINGLE y 1.381 0.0100 1.381 0.0100 +HHC C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 HHC C55 N54 DOUBLE y 1.339 0.0100 1.339 0.0100 -HHC C11 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 +HHC C11 C12 DOUBLE y 1.386 0.0108 1.386 0.0108 HHC C12 N54 SINGLE y 1.342 0.0100 1.342 0.0100 -HHC C13 C12 SINGLE n 1.472 0.0100 1.472 0.0100 -HHC C13 N DOUBLE n 1.270 0.0100 1.270 0.0100 -HHC C13 S14 SINGLE n 1.734 0.0200 1.734 0.0200 -HHC CA N SINGLE n 1.470 0.0110 1.470 0.0110 -HHC C15 S14 SINGLE n 1.817 0.0200 1.817 0.0200 -HHC C CA SINGLE n 1.517 0.0178 1.517 0.0178 -HHC C O DOUBLE n 1.195 0.0200 1.195 0.0200 -HHC C15 CA SINGLE n 1.532 0.0139 1.532 0.0139 -HHC C15 H151 SINGLE n 1.089 0.0100 0.985 0.0100 -HHC C15 H152 SINGLE n 1.089 0.0100 0.985 0.0100 -HHC C H6 SINGLE n 1.082 0.0130 0.950 0.0200 -HHC C04 H3 SINGLE n 1.089 0.0100 0.990 0.0200 -HHC C06 H061 SINGLE n 1.089 0.0100 0.980 0.0157 -HHC C06 H062 SINGLE n 1.089 0.0100 0.980 0.0157 -HHC C11 H111 SINGLE n 1.082 0.0130 0.943 0.0184 -HHC CA HA SINGLE n 1.089 0.0100 0.994 0.0188 -HHC C55 H551 SINGLE n 1.082 0.0130 0.944 0.0187 -HHC C56 H561 SINGLE n 1.082 0.0130 0.944 0.0103 -HHC N01 H011 SINGLE n 1.016 0.0100 0.884 0.0200 -HHC N01 H012 SINGLE n 1.016 0.0100 0.884 0.0200 -HHC N05 H5 SINGLE n 1.036 0.0160 0.902 0.0200 -HHC N05 H051 SINGLE n 1.036 0.0160 0.902 0.0200 -HHC N07 H071 SINGLE n 1.016 0.0100 0.873 0.0200 +HHC C13 C12 SINGLE n 1.475 0.0112 1.475 0.0112 +HHC C13 N DOUBLE n 1.274 0.0100 1.274 0.0100 +HHC C13 S14 SINGLE n 1.767 0.0100 1.767 0.0100 +HHC CA N SINGLE n 1.472 0.0103 1.472 0.0103 +HHC C15 S14 SINGLE n 1.812 0.0100 1.812 0.0100 +HHC C CA SINGLE n 1.527 0.0100 1.527 0.0100 +HHC C O DOUBLE n 1.248 0.0171 1.248 0.0171 +HHC C15 CA SINGLE n 1.533 0.0127 1.533 0.0127 +HHC C OXT SINGLE n 1.248 0.0171 1.248 0.0171 +HHC C15 H151 SINGLE n 1.092 0.0100 0.986 0.0200 +HHC C15 H152 SINGLE n 1.092 0.0100 0.986 0.0200 +HHC C04 H3 SINGLE n 1.092 0.0100 0.992 0.0108 +HHC C06 H061 SINGLE n 1.092 0.0100 0.976 0.0128 +HHC C06 H062 SINGLE n 1.092 0.0100 0.976 0.0128 +HHC C11 H111 SINGLE n 1.085 0.0150 0.943 0.0186 +HHC CA HA SINGLE n 1.092 0.0100 0.989 0.0127 +HHC C55 H551 SINGLE n 1.085 0.0150 0.947 0.0175 +HHC C56 H561 SINGLE n 1.085 0.0150 0.946 0.0126 +HHC N01 H011 SINGLE n 1.013 0.0120 0.887 0.0200 +HHC N01 H012 SINGLE n 1.013 0.0120 0.887 0.0200 +HHC N05 H5 SINGLE n 1.018 0.0520 0.908 0.0200 +HHC N05 H051 SINGLE n 1.018 0.0520 0.908 0.0200 +HHC N07 H071 SINGLE n 1.013 0.0120 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -114,69 +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 -HHC C08 C10 C56 120.828 2.74 -HHC C08 C10 C11 120.023 2.89 -HHC C56 C10 C11 119.149 1.50 -HHC C12 C13 N 124.327 2.46 -HHC C12 C13 S14 120.514 2.30 -HHC N C13 S14 115.159 2.21 -HHC S14 C15 CA 106.724 2.64 -HHC S14 C15 H151 109.925 1.50 -HHC S14 C15 H152 109.925 1.50 -HHC CA C15 H151 111.352 3.00 -HHC CA C15 H152 111.352 3.00 -HHC H151 C15 H152 109.038 1.50 -HHC CA C O 122.370 3.00 -HHC CA C H6 118.486 1.78 -HHC O C H6 119.144 1.50 -HHC O03 C02 N01 123.732 1.50 -HHC O03 C02 C04 120.522 1.50 -HHC N01 C02 C04 115.746 1.60 -HHC C02 C04 C06 111.511 2.91 -HHC C02 C04 N05 110.875 2.17 -HHC C02 C04 H3 108.061 1.50 -HHC C06 C04 N05 111.883 2.59 -HHC C06 C04 H3 107.838 1.50 -HHC N05 C04 H3 108.372 1.54 -HHC C04 C06 N07 111.308 2.28 -HHC C04 C06 H061 108.842 1.50 -HHC C04 C06 H062 108.842 1.50 -HHC N07 C06 H061 108.944 1.50 -HHC N07 C06 H062 108.944 1.50 -HHC H061 C06 H062 107.806 1.50 -HHC O09 C08 N07 122.164 1.50 -HHC O09 C08 C10 120.968 1.50 -HHC N07 C08 C10 116.868 1.50 -HHC C10 C11 C12 120.138 1.50 -HHC C10 C11 H111 119.445 1.50 -HHC C12 C11 H111 120.417 1.50 -HHC C11 C12 N54 122.101 1.50 -HHC C11 C12 C13 122.431 1.50 -HHC N54 C12 C13 115.469 1.50 -HHC N CA C 107.922 3.00 -HHC N CA C15 105.224 2.48 -HHC N CA HA 107.683 2.23 -HHC C CA C15 112.424 2.46 -HHC C CA HA 108.963 1.74 -HHC C15 CA HA 108.528 3.00 -HHC C56 C55 N54 122.869 1.50 -HHC C56 C55 H551 118.763 1.50 -HHC N54 C55 H551 118.367 1.50 -HHC C10 C56 C55 119.054 1.50 -HHC C10 C56 H561 120.627 1.50 -HHC C55 C56 H561 120.319 1.50 -HHC C02 N01 H011 120.017 3.00 -HHC C02 N01 H012 120.017 3.00 -HHC H011 N01 H012 119.966 2.38 -HHC C04 N05 H5 109.453 3.00 -HHC C04 N05 H051 109.453 3.00 -HHC H5 N05 H051 107.559 3.00 -HHC C06 N07 C08 122.257 1.53 -HHC C06 N07 H071 118.387 1.89 -HHC C08 N07 H071 119.356 1.77 -HHC C13 N CA 107.937 1.96 -HHC C55 N54 C12 116.689 1.50 -HHC C13 S14 C15 120.000 3.00 +HHC C08 C10 C56 120.893 3.00 +HHC C08 C10 C11 120.083 3.00 +HHC C56 C10 C11 119.024 1.50 +HHC C12 C13 N 123.447 1.96 +HHC C12 C13 S14 120.346 3.00 +HHC N C13 S14 116.207 1.50 +HHC S14 C15 CA 107.107 3.00 +HHC S14 C15 H151 110.184 1.50 +HHC S14 C15 H152 110.184 1.50 +HHC CA C15 H151 111.249 3.00 +HHC CA C15 H152 111.249 3.00 +HHC H151 C15 H152 109.235 2.19 +HHC CA C O 117.980 3.00 +HHC CA C OXT 117.980 3.00 +HHC O C OXT 124.040 1.52 +HHC O03 C02 N01 123.275 1.50 +HHC O03 C02 C04 120.428 1.91 +HHC N01 C02 C04 116.297 1.63 +HHC C02 C04 C06 110.513 3.00 +HHC C02 C04 N05 111.472 3.00 +HHC C02 C04 H3 108.054 1.98 +HHC C06 C04 N05 111.845 3.00 +HHC C06 C04 H3 107.998 1.50 +HHC N05 C04 H3 108.674 3.00 +HHC C04 C06 N07 111.258 3.00 +HHC C04 C06 H061 109.115 1.50 +HHC C04 C06 H062 109.115 1.50 +HHC N07 C06 H061 108.957 1.50 +HHC N07 C06 H062 108.957 1.50 +HHC H061 C06 H062 108.018 1.50 +HHC O09 C08 N07 122.121 1.50 +HHC O09 C08 C10 120.935 1.50 +HHC N07 C08 C10 116.944 1.50 +HHC C10 C11 C12 120.086 1.50 +HHC C10 C11 H111 119.444 1.50 +HHC C12 C11 H111 120.469 1.50 +HHC C11 C12 N54 122.435 1.50 +HHC C11 C12 C13 122.385 1.50 +HHC N54 C12 C13 115.180 1.50 +HHC N CA C 108.305 3.00 +HHC N CA C15 104.755 3.00 +HHC N CA HA 108.889 3.00 +HHC C CA C15 112.316 3.00 +HHC C CA HA 108.112 3.00 +HHC C15 CA HA 108.931 3.00 +HHC C56 C55 N54 122.741 1.50 +HHC C56 C55 H551 118.817 1.50 +HHC N54 C55 H551 118.442 1.50 +HHC C10 C56 C55 119.005 1.50 +HHC C10 C56 H561 120.670 1.50 +HHC C55 C56 H561 120.325 1.50 +HHC C02 N01 H011 119.943 3.00 +HHC C02 N01 H012 119.943 3.00 +HHC H011 N01 H012 120.114 3.00 +HHC C04 N05 H5 109.631 3.00 +HHC C04 N05 H051 109.631 3.00 +HHC H5 N05 H051 108.140 3.00 +HHC C06 N07 C08 122.253 2.08 +HHC C06 N07 H071 118.187 3.00 +HHC C08 N07 H071 119.560 3.00 +HHC C13 N CA 108.128 3.00 +HHC C55 N54 C12 116.708 1.50 +HHC C13 S14 C15 90.051 1.50 loop_ _chem_comp_tor.comp_id @@ -188,26 +230,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HHC const_sp2_sp2_3 C08 C10 C56 C55 180.000 5.0 2 -HHC sp2_sp2_13 O09 C08 C10 C56 0.000 5.0 2 -HHC const_19 C08 C10 C11 C12 180.000 10.0 2 -HHC sp2_sp3_2 C13 N CA C 120.000 10.0 6 -HHC const_sp2_sp2_5 N54 C55 C56 C10 0.000 5.0 2 -HHC const_sp2_sp2_9 C56 C55 N54 C12 0.000 5.0 2 -HHC sp2_sp2_2 C12 C13 N CA 180.000 5.0 2 -HHC sp2_sp2_20 C12 C13 S14 C15 180.000 5.0 2 -HHC sp2_sp2_15 C11 C12 C13 N 180.000 5.0 2 -HHC sp3_sp3_2 S14 C15 CA C 180.000 10.0 3 -HHC sp3_sp3_10 CA C15 S14 C13 -60.000 10.0 3 -HHC sp2_sp3_16 O C CA N 0.000 10.0 6 -HHC sp2_sp2_5 O03 C02 N01 H011 0.000 5.0 2 -HHC sp2_sp3_4 O03 C02 C04 C06 0.000 10.0 6 -HHC sp3_sp3_22 C02 C04 N05 H5 180.000 10.0 3 -HHC sp3_sp3_13 C02 C04 C06 N07 180.000 10.0 3 -HHC sp2_sp3_11 C08 N07 C06 C04 120.000 10.0 6 -HHC sp2_sp2_9 O09 C08 N07 C06 0.000 5.0 2 -HHC const_13 C10 C11 C12 N54 0.000 10.0 2 -HHC const_11 C11 C12 N54 C55 0.000 10.0 2 +HHC const_0 C08 C10 C56 C55 180.000 0.0 1 +HHC sp2_sp2_1 O09 C08 C10 C56 0.000 5.0 2 +HHC const_1 C08 C10 C11 C12 180.000 0.0 1 +HHC sp2_sp3_1 C13 N CA C 120.000 20.0 6 +HHC const_2 N54 C55 C56 C10 0.000 0.0 1 +HHC const_3 C56 C55 N54 C12 0.000 0.0 1 +HHC sp2_sp2_2 C12 C13 N CA 180.000 5.0 1 +HHC sp2_sp2_3 C12 C13 S14 C15 180.000 5.0 1 +HHC sp2_sp2_4 C11 C12 C13 N 180.000 5.0 2 +HHC sp3_sp3_1 S14 C15 CA C 180.000 10.0 3 +HHC sp2_sp3_2 CA C15 S14 C13 -60.000 20.0 3 +HHC sp2_sp3_3 O C CA N 0.000 20.0 6 +HHC sp2_sp2_5 O03 C02 N01 H011 0.000 5.0 2 +HHC sp2_sp3_4 O03 C02 C04 C06 0.000 20.0 6 +HHC sp3_sp3_2 C02 C04 N05 H5 180.000 10.0 3 +HHC sp3_sp3_3 C02 C04 C06 N07 180.000 10.0 3 +HHC sp2_sp3_5 C08 N07 C06 C04 120.000 20.0 6 +HHC sp2_sp2_6 O09 C08 N07 C06 0.000 5.0 2 +HHC const_4 C10 C11 C12 N54 0.000 0.0 1 +HHC const_5 C11 C12 N54 C55 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -240,10 +282,10 @@ HHC plan-2 C12 0.020 HHC plan-2 C13 0.020 HHC plan-2 N 0.020 HHC plan-2 S14 0.020 -HHC plan-3 CA 0.020 HHC plan-3 C 0.020 -HHC plan-3 H6 0.020 +HHC plan-3 CA 0.020 HHC plan-3 O 0.020 +HHC plan-3 OXT 0.020 HHC plan-4 C02 0.020 HHC plan-4 C04 0.020 HHC plan-4 N01 0.020 @@ -261,25 +303,42 @@ HHC plan-7 C08 0.020 HHC plan-7 H071 0.020 HHC plan-7 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 +HHC ring-1 C10 YES +HHC ring-1 C11 YES +HHC ring-1 C12 YES +HHC ring-1 C55 YES +HHC ring-1 C56 YES +HHC ring-1 N54 YES +HHC ring-2 C13 NO +HHC ring-2 C15 NO +HHC ring-2 CA NO +HHC ring-2 N NO +HHC ring-2 S14 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HHC InChI InChI 1.03 InChI=1S/C13H15N5O3S/c14-9(11(15)20)4-17-12(21)7-1-2-16-10(3-7)13-18-8(5-19)6-22-13/h1-3,5,8-9H,4,6,14H2,(H2,15,20)(H,17,21)/t8-,9-/m1/s1 -HHC InChIKey InChI 1.03 JCQKYERSYYJGIJ-RKDXNWHRSA-N -HHC SMILES_CANONICAL CACTVS 3.385 N[C@H](CNC(=O)c1ccnc(c1)C2=N[C@@H](CS2)C=O)C(N)=O -HHC SMILES CACTVS 3.385 N[CH](CNC(=O)c1ccnc(c1)C2=N[CH](CS2)C=O)C(N)=O -HHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cnc(cc1C(=O)NC[C@H](C(=O)N)N)C2=N[C@@H](CS2)C=O -HHC SMILES "OpenEye OEToolkits" 2.0.7 c1cnc(cc1C(=O)NCC(C(=O)N)N)C2=NC(CS2)C=O +HHC InChI InChI 1.06 "InChI=1S/C13H15N5O4S/c14-7(10(15)19)4-17-11(20)6-1-2-16-8(3-6)12-18-9(5-23-12)13(21)22/h1-3,7,9H,4-5,14H2,(H2,15,19)(H,17,20)(H,21,22)/t7-,9+/m1/s1" +HHC InChIKey InChI 1.06 OCKXDMGUYKOZJM-APPZFPTMSA-N +HHC SMILES_CANONICAL CACTVS 3.385 "N[C@H](CNC(=O)c1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O" +HHC SMILES CACTVS 3.385 "N[CH](CNC(=O)c1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O" +HHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1C(=O)NC[C@H](C(=O)N)N)C2=N[C@@H](CS2)C(=O)O" +HHC SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1C(=O)NCC(C(=O)N)N)C2=NC(CS2)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 -HHC acedrg 243 "dictionary generator" -HHC acedrg_database 11 "data source" -HHC rdkit 2017.03.2 "Chemoinformatics tool" -HHC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HHC acedrg 314 "dictionary generator" +HHC acedrg_database 12 "data source" +HHC rdkit 2023.03.3 "Chemoinformatics tool" +HHC servalcat 0.4.102 'optimization tool' diff --git a/k/KTO.cif b/k/KTO.cif index 5a01c6e8ff..ab1a1cd67f 100644 --- a/k/KTO.cif +++ b/k/KTO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KTO KTO (2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-oxidanylidene-9-azabicyclo[3.3.1]nonan-9-yl]oxy]-1,2-dihydroindol-3-yl]propanal NON-POLYMER 51 26 . -# +KTO KTO "(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one" NON-POLYMER 24 11 . + data_comp_KTO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KTO O20 O O 0 -6.071 -20.401 19.188 -KTO C17 C CR6 0 -6.033 -20.889 18.077 -KTO C15 C CH2 0 -4.946 -21.863 17.687 -KTO C14 C CH1 0 -5.365 -22.910 16.635 -KTO C11 C CH2 0 -7.072 -20.545 17.034 -KTO C13 C CH1 0 -7.364 -21.669 16.017 -KTO C12 C CH2 0 -8.292 -22.773 16.574 -KTO C16 C CH2 0 -7.622 -23.666 17.614 -KTO C10 C CH2 0 -6.202 -24.071 17.225 -KTO N18 N NT 0 -6.119 -22.298 15.514 -KTO O19 O O2 0 -5.298 -21.261 14.897 -KTO C1 C CT 0 -4.866 -21.501 13.540 -KTO C23 C CH2 0 -4.147 -20.200 13.106 -KTO C22 C CH1 0 -4.945 -18.898 13.188 -KTO N21 N NT2 0 -6.198 -18.918 12.427 -KTO C24 C C1 0 -4.041 -17.738 12.730 -KTO O25 O O 0 -3.120 -17.393 13.401 -KTO C2 C CH1 0 -6.025 -21.970 12.616 -KTO O49 O OH1 0 -5.911 -21.510 11.295 -KTO N3 N NR5 0 -5.875 -23.449 12.663 -KTO C4 C CR56 0 -4.564 -23.802 12.977 -KTO C5 C CR56 0 -3.919 -22.677 13.500 -KTO C6 C CR16 0 -3.915 -25.025 12.834 -KTO C7 C CR16 0 -2.586 -25.093 13.236 -KTO C8 C CR16 0 -1.933 -23.991 13.758 -KTO C9 C CR16 0 -2.589 -22.771 13.900 -KTO H1 H H 0 -4.174 -21.351 17.337 -KTO H2 H H 0 -4.642 -22.337 18.501 -KTO H3 H H 0 -4.526 -23.308 16.265 -KTO H4 H H 0 -6.771 -19.740 16.543 -KTO H5 H H 0 -7.915 -20.311 17.498 -KTO H6 H H 0 -7.833 -21.249 15.240 -KTO H7 H H 0 -8.603 -23.329 15.828 -KTO H8 H H 0 -9.079 -22.348 16.977 -KTO H9 H H 0 -8.162 -24.476 17.732 -KTO H10 H H 0 -7.602 -23.201 18.477 -KTO H11 H H 0 -6.247 -24.794 16.563 -KTO H12 H H 0 -5.741 -24.420 18.017 -KTO H13 H H 0 -3.831 -20.309 12.185 -KTO H14 H H 0 -3.352 -20.091 13.666 -KTO H15 H H 0 -5.171 -18.740 14.138 -KTO H16 H H 0 -6.853 -19.260 12.945 -KTO H17 H H 0 -6.451 -18.080 12.205 -KTO H19 H H 0 -4.221 -17.302 11.909 -KTO H22 H H 0 -6.898 -21.700 12.995 -KTO H23 H H 0 -6.660 -21.621 10.910 -KTO H24 H H 0 -6.530 -24.014 12.513 -KTO H25 H H 0 -4.363 -25.780 12.476 -KTO H26 H H 0 -2.122 -25.907 13.151 -KTO H27 H H 0 -1.030 -24.068 14.023 -KTO H18 H H 0 -2.142 -22.028 14.253 +KTO O20 O1 O O 0 0.595 3.095 0.089 +KTO C17 C1 C CR6 0 0.490 1.956 -0.329 +KTO C15 C2 C CH2 0 1.658 0.982 -0.246 +KTO C14 C3 C CH1 0 1.266 -0.532 -0.171 +KTO C11 C4 C CH2 0 -0.811 1.466 -0.949 +KTO C13 C5 C CH1 0 -1.075 -0.072 -0.832 +KTO C12 C6 C CH2 0 -1.609 -0.541 0.543 +KTO C16 C7 C CH2 0 -0.563 -0.541 1.665 +KTO C10 C8 C CH2 0 0.826 -1.026 1.228 +KTO N18 N1 N N30 0 0.207 -0.751 -1.216 +KTO O19 O2 O OH1 0 -0.047 -2.166 -1.424 +KTO H1 H1 H H 0 2.231 1.118 -1.041 +KTO H2 H2 H H 0 2.201 1.212 0.550 +KTO H3 H3 H H 0 2.066 -1.056 -0.431 +KTO H4 H4 H H 0 -1.562 1.953 -0.525 +KTO H5 H5 H H 0 -0.808 1.711 -1.909 +KTO H6 H6 H H 0 -1.759 -0.306 -1.510 +KTO H7 H7 H H 0 -1.963 -1.448 0.445 +KTO H8 H8 H H 0 -2.354 0.037 0.806 +KTO H9 H9 H H 0 -0.882 -1.111 2.395 +KTO H10 H10 H H 0 -0.483 0.368 2.023 +KTO H11 H11 H H 0 1.485 -0.731 1.889 +KTO H12 H12 H H 0 0.830 -2.004 1.227 +KTO H13 H13 H H 0 0.657 -2.420 -1.883 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KTO O20 O(C[6]C[6]2) +KTO C17 C[6](C[6]C[6,6]HH)2(O){1|N<3>,2|C<4>,2|H<1>} +KTO C15 C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]O)(H)2{1|O<2>,2|C<4>,4|H<1>} +KTO C14 C[6,6](N[6,6]C[6,6]O)(C[6]C[6]HH)2(H){1|O<1>,2|C<4>,3|H<1>} +KTO C11 C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]O)(H)2{1|O<2>,2|C<4>,4|H<1>} +KTO C13 C[6,6](N[6,6]C[6,6]O)(C[6]C[6]HH)2(H){1|O<1>,2|C<4>,3|H<1>} +KTO C12 C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>} +KTO C16 C[6](C[6]C[6,6]HH)2(H)2{1|N<3>,2|C<4>,2|H<1>} +KTO C10 C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>} +KTO N18 N[6,6](C[6,6]C[6]2H)2(OH){1|C<3>,1|C<4>,8|H<1>} +KTO O19 O(N[6,6]C[6,6]2)(H) +KTO H1 H(C[6]C[6,6]C[6]H) +KTO H2 H(C[6]C[6,6]C[6]H) +KTO H3 H(C[6,6]N[6,6]C[6]2) +KTO H4 H(C[6]C[6,6]C[6]H) +KTO H5 H(C[6]C[6,6]C[6]H) +KTO H6 H(C[6,6]N[6,6]C[6]2) +KTO H7 H(C[6]C[6,6]C[6]H) +KTO H8 H(C[6]C[6,6]C[6]H) +KTO H9 H(C[6]C[6]2H) +KTO H10 H(C[6]C[6]2H) +KTO H11 H(C[6]C[6,6]C[6]H) +KTO H12 H(C[6]C[6,6]C[6]H) +KTO H13 H(ON[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 -KTO C2 O49 SINGLE n 1.403 0.0100 1.403 0.0100 -KTO C22 N21 SINGLE n 1.463 0.0141 1.463 0.0141 -KTO C2 N3 SINGLE n 1.487 0.0200 1.487 0.0200 -KTO C1 C2 SINGLE n 1.540 0.0175 1.540 0.0175 -KTO N3 C4 SINGLE n 1.393 0.0119 1.393 0.0119 -KTO C22 C24 SINGLE n 1.539 0.0100 1.539 0.0100 -KTO C24 O25 DOUBLE n 1.191 0.0200 1.191 0.0200 -KTO C23 C22 SINGLE n 1.526 0.0101 1.526 0.0101 -KTO C1 C23 SINGLE n 1.533 0.0165 1.533 0.0165 -KTO C4 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -KTO C4 C5 SINGLE y 1.394 0.0109 1.394 0.0109 -KTO C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 -KTO C1 C5 SINGLE n 1.508 0.0127 1.508 0.0127 -KTO O19 C1 SINGLE n 1.439 0.0127 1.439 0.0127 -KTO C5 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -KTO C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 -KTO C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 -KTO N18 O19 SINGLE n 1.454 0.0130 1.454 0.0130 -KTO C13 N18 SINGLE n 1.481 0.0152 1.481 0.0152 -KTO C14 N18 SINGLE n 1.481 0.0152 1.481 0.0152 -KTO C13 C12 SINGLE n 1.539 0.0167 1.539 0.0167 -KTO C11 C13 SINGLE n 1.529 0.0200 1.529 0.0200 -KTO C14 C10 SINGLE n 1.539 0.0167 1.539 0.0167 -KTO C15 C14 SINGLE n 1.529 0.0200 1.529 0.0200 -KTO C12 C16 SINGLE n 1.521 0.0111 1.521 0.0111 -KTO C16 C10 SINGLE n 1.521 0.0111 1.521 0.0111 -KTO C17 C11 SINGLE n 1.508 0.0100 1.508 0.0100 -KTO C17 C15 SINGLE n 1.508 0.0100 1.508 0.0100 -KTO O20 C17 DOUBLE n 1.214 0.0100 1.214 0.0100 -KTO C15 H1 SINGLE n 1.089 0.0100 0.990 0.0100 -KTO C15 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -KTO C14 H3 SINGLE n 1.089 0.0100 1.000 0.0100 -KTO C11 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -KTO C11 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -KTO C13 H6 SINGLE n 1.089 0.0100 1.000 0.0100 -KTO C12 H7 SINGLE n 1.089 0.0100 0.981 0.0139 -KTO C12 H8 SINGLE n 1.089 0.0100 0.981 0.0139 -KTO C16 H9 SINGLE n 1.089 0.0100 0.981 0.0100 -KTO C16 H10 SINGLE n 1.089 0.0100 0.981 0.0100 -KTO C10 H11 SINGLE n 1.089 0.0100 0.981 0.0139 -KTO C10 H12 SINGLE n 1.089 0.0100 0.981 0.0139 -KTO C23 H13 SINGLE n 1.089 0.0100 0.980 0.0152 -KTO C23 H14 SINGLE n 1.089 0.0100 0.980 0.0152 -KTO C22 H15 SINGLE n 1.089 0.0100 0.990 0.0200 -KTO N21 H16 SINGLE n 1.036 0.0160 0.902 0.0200 -KTO N21 H17 SINGLE n 1.036 0.0160 0.902 0.0200 -KTO C24 H19 SINGLE n 1.082 0.0130 0.947 0.0200 -KTO C2 H22 SINGLE n 1.089 0.0100 0.989 0.0200 -KTO O49 H23 SINGLE n 0.970 0.0120 0.849 0.0200 -KTO N3 H24 SINGLE n 1.016 0.0100 0.878 0.0200 -KTO C6 H25 SINGLE n 1.082 0.0130 0.948 0.0200 -KTO C7 H26 SINGLE n 1.082 0.0130 0.941 0.0173 -KTO C8 H27 SINGLE n 1.082 0.0130 0.944 0.0193 -KTO C9 H18 SINGLE n 1.082 0.0130 0.937 0.0132 +KTO N18 O19 SINGLE n 1.447 0.0100 1.447 0.0100 +KTO C13 N18 SINGLE n 1.485 0.0143 1.485 0.0143 +KTO C14 N18 SINGLE n 1.485 0.0143 1.485 0.0143 +KTO C13 C12 SINGLE n 1.537 0.0100 1.537 0.0100 +KTO C11 C13 SINGLE n 1.530 0.0200 1.530 0.0200 +KTO C14 C10 SINGLE n 1.537 0.0100 1.537 0.0100 +KTO C15 C14 SINGLE n 1.530 0.0200 1.530 0.0200 +KTO C12 C16 SINGLE n 1.520 0.0119 1.520 0.0119 +KTO C16 C10 SINGLE n 1.520 0.0119 1.520 0.0119 +KTO C17 C11 SINGLE n 1.514 0.0100 1.514 0.0100 +KTO C17 C15 SINGLE n 1.514 0.0100 1.514 0.0100 +KTO O20 C17 DOUBLE n 1.218 0.0100 1.218 0.0100 +KTO C15 H1 SINGLE n 1.092 0.0100 0.990 0.0100 +KTO C15 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +KTO C14 H3 SINGLE n 1.092 0.0100 0.991 0.0120 +KTO C11 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +KTO C11 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +KTO C13 H6 SINGLE n 1.092 0.0100 0.991 0.0120 +KTO C12 H7 SINGLE n 1.092 0.0100 0.978 0.0118 +KTO C12 H8 SINGLE n 1.092 0.0100 0.978 0.0118 +KTO C16 H9 SINGLE n 1.092 0.0100 0.980 0.0101 +KTO C16 H10 SINGLE n 1.092 0.0100 0.980 0.0101 +KTO C10 H11 SINGLE n 1.092 0.0100 0.978 0.0118 +KTO C10 H12 SINGLE n 1.092 0.0100 0.978 0.0118 +KTO O19 H13 SINGLE n 0.972 0.0180 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,107 +117,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KTO C11 C17 C15 116.208 1.50 -KTO C11 C17 O20 121.896 1.50 -KTO C15 C17 O20 121.896 1.50 -KTO C14 C15 C17 112.836 1.59 -KTO C14 C15 H1 109.039 1.50 -KTO C14 C15 H2 109.039 1.50 -KTO C17 C15 H1 108.841 1.50 -KTO C17 C15 H2 108.841 1.50 -KTO H1 C15 H2 107.792 1.50 -KTO N18 C14 C10 110.001 2.33 -KTO N18 C14 C15 110.001 2.33 -KTO N18 C14 H3 108.644 1.50 -KTO C10 C14 C15 112.934 1.50 -KTO C10 C14 H3 107.947 1.50 -KTO C15 C14 H3 107.794 1.50 -KTO C13 C11 C17 112.836 1.59 -KTO C13 C11 H4 109.039 1.50 -KTO C13 C11 H5 109.039 1.50 -KTO C17 C11 H4 108.841 1.50 -KTO C17 C11 H5 108.841 1.50 -KTO H4 C11 H5 107.792 1.50 -KTO N18 C13 C12 110.001 2.33 -KTO N18 C13 C11 110.001 2.33 -KTO N18 C13 H6 108.644 1.50 -KTO C12 C13 C11 112.934 1.50 -KTO C12 C13 H6 107.947 1.50 -KTO C11 C13 H6 107.794 1.50 -KTO C13 C12 C16 111.940 1.50 -KTO C13 C12 H7 108.969 1.50 -KTO C13 C12 H8 108.969 1.50 -KTO C16 C12 H7 109.273 1.50 -KTO C16 C12 H8 109.273 1.50 -KTO H7 C12 H8 107.962 1.50 -KTO C12 C16 C10 111.127 1.50 -KTO C12 C16 H9 109.427 1.50 -KTO C12 C16 H10 109.427 1.50 -KTO C10 C16 H9 109.427 1.50 -KTO C10 C16 H10 109.427 1.50 -KTO H9 C16 H10 107.705 1.50 -KTO C14 C10 C16 111.940 1.50 -KTO C14 C10 H11 108.969 1.50 -KTO C14 C10 H12 108.969 1.50 -KTO C16 C10 H11 109.273 1.50 -KTO C16 C10 H12 109.273 1.50 -KTO H11 C10 H12 107.962 1.50 -KTO O19 N18 C13 106.913 1.91 -KTO O19 N18 C14 106.913 1.91 -KTO C13 N18 C14 111.296 3.00 -KTO C1 O19 N18 109.471 3.00 -KTO C2 C1 C23 113.745 2.48 -KTO C2 C1 C5 103.611 1.51 -KTO C2 C1 O19 110.722 2.96 -KTO C23 C1 C5 112.145 2.32 -KTO C23 C1 O19 109.226 3.00 -KTO C5 C1 O19 111.464 2.57 -KTO C22 C23 C1 112.518 2.73 -KTO C22 C23 H13 108.621 1.50 -KTO C22 C23 H14 108.621 1.50 -KTO C1 C23 H13 108.716 1.50 -KTO C1 C23 H14 108.716 1.50 -KTO H13 C23 H14 107.535 1.50 -KTO N21 C22 C24 112.134 2.59 -KTO N21 C22 C23 111.883 2.59 -KTO N21 C22 H15 108.372 1.54 -KTO C24 C22 C23 110.294 1.95 -KTO C24 C22 H15 108.186 1.50 -KTO C23 C22 H15 108.224 1.50 -KTO C22 N21 H16 109.453 3.00 -KTO C22 N21 H17 109.453 3.00 -KTO H16 N21 H17 107.559 3.00 -KTO C22 C24 O25 120.289 1.60 -KTO C22 C24 H19 119.547 2.53 -KTO O25 C24 H19 120.163 1.50 -KTO O49 C2 N3 111.195 1.50 -KTO O49 C2 C1 110.722 2.96 -KTO O49 C2 H22 110.752 1.50 -KTO N3 C2 C1 102.354 1.84 -KTO N3 C2 H22 110.672 1.50 -KTO C1 C2 H22 110.594 1.50 -KTO C2 O49 H23 108.152 2.69 -KTO C2 N3 C4 110.595 1.81 -KTO C2 N3 H24 124.137 2.18 -KTO C4 N3 H24 125.268 1.50 -KTO N3 C4 C6 129.787 1.50 -KTO N3 C4 C5 108.107 2.06 -KTO C6 C4 C5 122.106 1.50 -KTO C4 C5 C1 110.416 1.65 -KTO C4 C5 C9 119.917 1.50 -KTO C1 C5 C9 129.667 2.17 -KTO C4 C6 C7 117.177 1.50 -KTO C4 C6 H25 121.291 1.50 -KTO C7 C6 H25 121.531 1.50 -KTO C6 C7 C8 121.533 1.50 -KTO C6 C7 H26 119.106 1.50 -KTO C8 C7 H26 119.361 1.50 -KTO C7 C8 C9 120.844 1.50 -KTO C7 C8 H27 119.538 1.50 -KTO C9 C8 H27 119.619 1.50 -KTO C5 C9 C8 118.422 1.50 -KTO C5 C9 H18 120.764 1.50 -KTO C8 C9 H18 120.814 1.50 +KTO C11 C17 C15 116.089 1.50 +KTO C11 C17 O20 121.955 1.50 +KTO C15 C17 O20 121.955 1.50 +KTO C14 C15 C17 113.061 2.41 +KTO C14 C15 H1 109.049 1.50 +KTO C14 C15 H2 109.049 1.50 +KTO C17 C15 H1 108.808 1.50 +KTO C17 C15 H2 108.808 1.50 +KTO H1 C15 H2 107.827 1.50 +KTO N18 C14 C10 109.846 3.00 +KTO N18 C14 C15 109.846 3.00 +KTO N18 C14 H3 108.531 1.51 +KTO C10 C14 C15 112.912 1.50 +KTO C10 C14 H3 107.934 1.50 +KTO C15 C14 H3 107.871 1.50 +KTO C13 C11 C17 113.061 2.41 +KTO C13 C11 H4 109.049 1.50 +KTO C13 C11 H5 109.049 1.50 +KTO C17 C11 H4 108.808 1.50 +KTO C17 C11 H5 108.808 1.50 +KTO H4 C11 H5 107.827 1.50 +KTO N18 C13 C12 109.846 3.00 +KTO N18 C13 C11 109.846 3.00 +KTO N18 C13 H6 108.531 1.51 +KTO C12 C13 C11 112.912 1.50 +KTO C12 C13 H6 107.934 1.50 +KTO C11 C13 H6 107.871 1.50 +KTO C13 C12 C16 111.912 1.50 +KTO C13 C12 H7 109.037 1.50 +KTO C13 C12 H8 109.037 1.50 +KTO C16 C12 H7 109.262 1.50 +KTO C16 C12 H8 109.262 1.50 +KTO H7 C12 H8 107.955 1.50 +KTO C12 C16 C10 111.044 1.50 +KTO C12 C16 H9 109.439 1.50 +KTO C12 C16 H10 109.439 1.50 +KTO C10 C16 H9 109.439 1.50 +KTO C10 C16 H10 109.439 1.50 +KTO H9 C16 H10 107.604 1.50 +KTO C14 C10 C16 111.912 1.50 +KTO C14 C10 H11 109.037 1.50 +KTO C14 C10 H12 109.037 1.50 +KTO C16 C10 H11 109.262 1.50 +KTO C16 C10 H12 109.262 1.50 +KTO H11 C10 H12 107.955 1.50 +KTO O19 N18 C13 106.920 2.62 +KTO O19 N18 C14 106.920 2.62 +KTO C13 N18 C14 110.305 3.00 +KTO N18 O19 H13 100.050 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -254,33 +177,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KTO sp3_sp3_95 C23 C1 O19 N18 60.000 10.0 3 -KTO sp3_sp3_91 O19 C1 C23 C22 -60.000 10.0 3 -KTO sp3_sp3_62 C23 C1 C2 O49 60.000 10.0 3 -KTO sp2_sp3_20 C4 C5 C1 C23 120.000 10.0 6 -KTO sp3_sp3_76 N21 C22 C23 C1 180.000 10.0 3 -KTO sp3_sp3_70 C24 C22 N21 H16 180.000 10.0 3 -KTO sp2_sp3_13 O25 C24 C22 N21 0.000 10.0 6 -KTO sp3_sp3_67 N3 C2 O49 H23 180.000 10.0 3 -KTO sp2_sp3_8 C4 N3 C2 O49 120.000 10.0 6 -KTO sp2_sp2_3 C6 C4 N3 C2 180.000 5.0 2 -KTO sp2_sp3_28 O20 C17 C15 C14 180.000 10.0 6 -KTO sp2_sp3_4 O20 C17 C11 C13 180.000 10.0 6 -KTO const_sp2_sp2_1 N3 C4 C5 C1 0.000 5.0 2 -KTO const_sp2_sp2_7 N3 C4 C6 C7 180.000 5.0 2 -KTO const_21 C4 C5 C9 C8 0.000 10.0 2 -KTO const_sp2_sp2_9 C4 C6 C7 C8 0.000 5.0 2 -KTO const_13 C6 C7 C8 C9 0.000 10.0 2 -KTO const_17 C7 C8 C9 C5 0.000 10.0 2 -KTO sp3_sp3_49 N18 C14 C15 C17 60.000 10.0 3 -KTO sp3_sp3_99 C16 C10 C14 N18 180.000 10.0 3 -KTO sp3_sp3_2 C10 C14 N18 O19 180.000 10.0 3 -KTO sp3_sp3_40 C17 C11 C13 N18 -60.000 10.0 3 -KTO sp3_sp3_13 C16 C12 C13 N18 60.000 10.0 3 -KTO sp3_sp3_8 C12 C13 N18 O19 60.000 10.0 3 -KTO sp3_sp3_22 C13 C12 C16 C10 -60.000 10.0 3 -KTO sp3_sp3_31 C14 C10 C16 C12 60.000 10.0 3 -KTO sp3_sp3_97 C13 N18 O19 C1 180.000 10.0 3 +KTO sp2_sp3_1 O20 C17 C15 C14 180.000 20.0 6 +KTO sp2_sp3_2 O20 C17 C11 C13 180.000 20.0 6 +KTO sp3_sp3_1 N18 C14 C15 C17 60.000 10.0 3 +KTO sp3_sp3_2 C16 C10 C14 N18 180.000 10.0 3 +KTO sp3_sp3_3 C10 C14 N18 O19 180.000 10.0 3 +KTO sp3_sp3_4 C17 C11 C13 N18 -60.000 10.0 3 +KTO sp3_sp3_5 C16 C12 C13 N18 60.000 10.0 3 +KTO sp3_sp3_6 C12 C13 N18 O19 60.000 10.0 3 +KTO sp3_sp3_7 C13 C12 C16 C10 -60.000 10.0 3 +KTO sp3_sp3_8 C14 C10 C16 C12 60.000 10.0 3 +KTO sp3_sp3_9 C13 N18 O19 H13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -289,59 +197,57 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KTO chir_1 C14 N18 C15 C10 negative -KTO chir_2 C13 N18 C11 C12 positive -KTO chir_3 N18 O19 C14 C13 negative -KTO chir_4 C1 O19 C2 C5 positive -KTO chir_5 C22 N21 C24 C23 positive -KTO chir_6 C2 O49 N3 C1 negative +KTO chir_1 C14 N18 C15 C10 negative +KTO chir_2 C13 N18 C11 C12 positive +KTO chir_3 N18 O19 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 -KTO plan-1 C1 0.020 -KTO plan-1 C4 0.020 -KTO plan-1 C5 0.020 -KTO plan-1 C6 0.020 -KTO plan-1 C7 0.020 -KTO plan-1 C8 0.020 -KTO plan-1 C9 0.020 -KTO plan-1 H18 0.020 -KTO plan-1 H25 0.020 -KTO plan-1 H26 0.020 -KTO plan-1 H27 0.020 -KTO plan-1 N3 0.020 -KTO plan-2 C11 0.020 -KTO plan-2 C15 0.020 -KTO plan-2 C17 0.020 -KTO plan-2 O20 0.020 -KTO plan-3 C22 0.020 -KTO plan-3 C24 0.020 -KTO plan-3 H19 0.020 -KTO plan-3 O25 0.020 -KTO plan-4 C2 0.020 -KTO plan-4 C4 0.020 -KTO plan-4 H24 0.020 -KTO plan-4 N3 0.020 +KTO plan-1 C11 0.020 +KTO plan-1 C15 0.020 +KTO plan-1 C17 0.020 +KTO plan-1 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 +KTO ring-1 C17 NO +KTO ring-1 C15 NO +KTO ring-1 C14 NO +KTO ring-1 C11 NO +KTO ring-1 C13 NO +KTO ring-1 N18 NO +KTO ring-2 C14 NO +KTO ring-2 C13 NO +KTO ring-2 C12 NO +KTO ring-2 C16 NO +KTO ring-2 C10 NO +KTO ring-2 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 -KTO InChI InChI 1.03 InChI=1S/C19H25N3O4/c20-12(11-23)10-19(16-6-1-2-7-17(16)21-18(19)25)26-22-13-4-3-5-14(22)9-15(24)8-13/h1-2,6-7,11-14,18,21,25H,3-5,8-10,20H2/t12-,13-,14+,18+,19-/m0/s1 -KTO InChIKey InChI 1.03 VZSJTEDYMNRNSN-ZNROUJSISA-N -KTO SMILES_CANONICAL CACTVS 3.385 N[C@@H](C[C@@]1(ON2[C@H]3CCC[C@@H]2CC(=O)C3)[C@@H](O)Nc4ccccc14)C=O -KTO SMILES CACTVS 3.385 N[CH](C[C]1(ON2[CH]3CCC[CH]2CC(=O)C3)[CH](O)Nc4ccccc14)C=O -KTO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc2c(c1)[C@]([C@H](N2)O)(C[C@@H](C=O)N)ON3[C@@H]4CCC[C@H]3CC(=O)C4 -KTO SMILES "OpenEye OEToolkits" 2.0.4 c1ccc2c(c1)C(C(N2)O)(CC(C=O)N)ON3C4CCCC3CC(=O)C4 +KTO InChI InChI 1.06 "InChI=1S/C8H13NO2/c10-8-4-6-2-1-3-7(5-8)9(6)11/h6-7,11H,1-5H2/t6-,7+" +KTO InChIKey InChI 1.06 KCMINNPTGLFCCL-KNVOCYPGSA-N +KTO SMILES_CANONICAL CACTVS 3.385 "ON1[C@H]2CCC[C@@H]1CC(=O)C2" +KTO SMILES CACTVS 3.385 "ON1[CH]2CCC[CH]1CC(=O)C2" +KTO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@H]2CC(=O)C[C@H](C1)N2O" +KTO SMILES "OpenEye OEToolkits" 2.0.7 "C1CC2CC(=O)CC(C1)N2O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KTO acedrg 243 "dictionary generator" -KTO acedrg_database 11 "data source" -KTO rdkit 2017.03.2 "Chemoinformatics tool" -KTO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KTO acedrg 314 "dictionary generator" +KTO acedrg_database 12 "data source" +KTO rdkit 2023.03.3 "Chemoinformatics tool" +KTO servalcat 0.4.102 'optimization tool' diff --git a/l/LTE.cif b/l/LTE.cif index b4786b5aa6..5fd9bf71af 100644 --- a/l/LTE.cif +++ b/l/LTE.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LTE LTE 1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine NON-POLYMER 61 31 . +LTE LTE "1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine" peptide 62 32 . data_comp_LTE loop_ @@ -20,141 +20,210 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LTE C C C C1 0 6.330 40.996 3.222 -LTE O O O O 0 6.459 39.815 3.317 -LTE CA CA C CH1 0 7.492 41.937 3.587 -LTE CB CB C CH2 0 7.108 42.812 4.784 -LTE N N N NT2 0 7.895 42.745 2.436 -LTE CG CG C CH2 0 8.300 43.359 5.557 -LTE CD CD C CH2 0 7.881 44.289 6.682 -LTE NE NE N NH1 0 7.297 45.537 6.196 -LTE CZ CZ C C 0 6.739 46.488 6.956 -LTE NH1 NH1 N NH2 1 6.789 46.401 8.280 -LTE NH2 NH2 N NH1 0 6.131 47.545 6.404 -LTE C24 C24 C CH2 0 5.954 47.812 4.978 -LTE C28 C28 C CH2 0 4.924 46.902 4.334 -LTE C31 C31 C CH2 0 4.848 47.004 2.815 -LTE C36 C36 C CH1 0 3.859 46.048 2.173 -LTE C38 C38 C CH1 0 3.904 45.521 -0.106 -LTE C39 C39 C CH1 0 4.929 44.631 0.588 -LTE C40 C40 C CH1 0 4.376 44.618 2.016 -LTE C49 C49 C CR15 0 5.437 47.099 -1.353 -LTE C50 C50 C CR56 0 4.749 46.897 -3.359 -LTE C51 C51 C CR56 0 3.957 46.058 -2.593 -LTE C53 C53 C CR16 0 2.800 45.403 -4.363 -LTE C55 C55 C CR6 0 4.490 46.946 -4.746 -LTE N47 N47 N NR5 0 4.409 46.192 -1.300 -LTE N48 N48 N NRD5 0 5.679 47.546 -2.560 -LTE N52 N52 N NRD6 0 2.956 45.277 -3.044 -LTE N54 N54 N NRD6 0 3.485 46.168 -5.227 -LTE N57 N57 N NH2 0 5.174 47.708 -5.597 -LTE O37 O37 O O2 0 3.541 46.504 0.836 -LTE O41 O41 O OH1 0 4.985 43.350 -0.001 -LTE O42 O42 O OH1 0 3.320 43.678 2.178 -LTE H1 H1 H H 0 5.510 41.362 2.920 -LTE HA HA H H 0 8.264 41.379 3.855 -LTE HB3 HB3 H H 0 6.552 42.284 5.395 -LTE HB2 HB2 H H 0 6.568 43.564 4.461 -LTE H2 H2 H H 0 8.588 43.274 2.661 -LTE H H3 H H 0 7.212 43.279 2.185 -LTE HG2 HG2 H H 0 8.889 43.847 4.943 -LTE HG3 HG3 H H 0 8.811 42.611 5.935 -LTE HD2 HD2 H H 0 8.665 44.496 7.234 -LTE HD3 HD3 H H 0 7.227 43.828 7.250 -LTE HE HE H H 0 7.334 45.674 5.342 -LTE HH11 HH11 H H 0 7.195 45.728 8.666 -LTE HH12 HH12 H H 0 6.410 47.022 8.775 -LTE HH21 HH21 H H 0 5.808 48.140 6.955 -LTE H30 H30 H H 0 6.813 47.706 4.516 -LTE H29 H29 H H 0 5.668 48.743 4.862 -LTE H32 H32 H H 0 4.042 47.116 4.707 -LTE H33 H33 H H 0 5.128 45.974 4.575 -LTE H35 H35 H H 0 5.737 46.830 2.443 -LTE H34 H34 H H 0 4.598 47.919 2.574 -LTE H61 H61 H H 0 3.032 46.037 2.716 -LTE H62 H62 H H 0 3.117 44.979 -0.338 -LTE H44 H44 H H 0 5.829 45.053 0.571 -LTE H43 H43 H H 0 5.102 44.435 2.666 -LTE H58 H58 H H 0 5.925 47.371 -0.594 -LTE H56 H56 H H 0 2.111 44.879 -4.742 -LTE H59 H59 H H 0 4.931 47.749 -6.440 -LTE H60 H60 H H 0 5.866 48.167 -5.312 -LTE H46 H46 H H 0 5.485 42.849 0.468 -LTE H45 H45 H H 0 3.220 43.522 3.007 +LTE C C C C 0 -8.220 1.875 -0.317 +LTE O O O O 0 -8.762 1.064 -1.106 +LTE CA CA C CH1 0 -7.974 1.412 1.135 +LTE CB CB C CH2 0 -6.600 0.738 1.306 +LTE N N N NT3 1 -9.109 0.553 1.582 +LTE CG CG C CH2 0 -6.318 -0.560 0.553 +LTE CD CD C CH2 0 -4.991 -1.243 0.895 +LTE NE NE N NH1 0 -3.816 -0.544 0.349 +LTE CZ CZ C C 0 -2.877 0.250 0.949 +LTE NH1 NH1 N NH2 1 -2.937 0.573 2.246 +LTE NH2 NH2 N NH1 0 -1.883 0.726 0.140 +LTE C24 C24 C CH2 0 -0.698 1.530 0.485 +LTE C28 C28 C CH2 0 0.435 1.491 -0.546 +LTE C31 C31 C CH2 0 1.204 0.170 -0.665 +LTE C36 C36 C CH1 0 2.324 0.133 -1.701 +LTE C38 C38 C CH1 0 4.683 0.234 -1.665 +LTE C39 C39 C CH1 0 4.284 -0.914 -2.598 +LTE C40 C40 C CH1 0 2.857 -1.237 -2.127 +LTE C49 C49 C CR15 0 5.109 -0.587 0.722 +LTE C50 C50 C CR56 0 7.227 -0.775 0.713 +LTE C51 C51 C CR56 0 6.875 -0.329 -0.547 +LTE C53 C53 C CR16 0 8.977 -0.304 -1.212 +LTE C55 C55 C CR6 0 8.595 -0.985 0.969 +LTE N47 N47 N NR5 0 5.506 -0.206 -0.535 +LTE N48 N48 N NRD5 0 6.100 -0.933 1.507 +LTE N52 N52 N NRD6 0 7.716 -0.072 -1.564 +LTE N54 N54 N NRD6 0 9.462 -0.734 -0.042 +LTE N57 N57 N NH2 0 9.073 -1.415 2.137 +LTE O37 O37 O O2 0 3.480 0.821 -1.174 +LTE O41 O41 O OH1 0 4.375 -0.490 -3.944 +LTE O42 O42 O OH1 0 2.076 -1.799 -3.176 +LTE OXT OXT O OC -1 -7.859 3.037 -0.608 +LTE HA HA H H 0 -7.971 2.220 1.709 +LTE HB3 HB3 H H 0 -6.479 0.566 2.265 +LTE HB2 HB2 H H 0 -5.918 1.393 1.045 +LTE H2 H2 H H 0 -8.975 0.239 2.417 +LTE H H H H 0 -9.240 -0.142 1.022 +LTE H3 H3 H H 0 -9.864 1.048 1.590 +LTE HG2 HG2 H H 0 -6.332 -0.372 -0.411 +LTE HG3 HG3 H H 0 -7.048 -1.193 0.731 +LTE HD2 HD2 H H 0 -4.903 -1.325 1.865 +LTE HD3 HD3 H H 0 -5.015 -2.150 0.529 +LTE HE HE H H 0 -3.714 -0.669 -0.508 +LTE HH11 HH11 H H 0 -3.570 0.248 2.761 +LTE HH HH H H 0 -2.351 1.128 2.598 +LTE HH21 HH21 H H 0 -1.966 0.542 -0.710 +LTE H30 H30 H H 0 -0.974 2.463 0.598 +LTE H29 H29 H H 0 -0.349 1.225 1.348 +LTE H32 H32 H H 0 0.055 1.715 -1.424 +LTE H33 H33 H H 0 1.071 2.208 -0.328 +LTE H35 H35 H H 0 1.592 -0.040 0.210 +LTE H34 H34 H H 0 0.560 -0.539 -0.878 +LTE H61 H61 H H 0 2.014 0.618 -2.510 +LTE H62 H62 H H 0 5.196 0.933 -2.197 +LTE H44 H44 H H 0 4.876 -1.694 -2.442 +LTE H43 H43 H H 0 2.885 -1.863 -1.356 +LTE H58 H58 H H 0 4.207 -0.594 0.994 +LTE H56 H56 H H 0 9.622 -0.143 -1.885 +LTE H59 H59 H H 0 9.939 -1.532 2.247 +LTE H60 H60 H H 0 8.521 -1.582 2.803 +LTE H46 H46 H H 0 4.264 -1.141 -4.465 +LTE H45 H45 H H 0 1.348 -2.098 -2.878 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LTE C C(CCHN)(O)2 +LTE O O(CCO) +LTE CA C(CCHH)(NH3)(COO)(H) +LTE CB C(CCHH)(CCHN)(H)2 +LTE N N(CCCH)(H)3 +LTE CG C(CCHH)(CHHN)(H)2 +LTE CD C(CCHH)(NCH)(H)2 +LTE NE N(CCHH)(CNN)(H) +LTE CZ C(NCH)2(NHH) +LTE NH1 N(CNN)(H)2 +LTE NH2 N(CCHH)(CNN)(H) +LTE C24 C(CCHH)(NCH)(H)2 +LTE C28 C(CC[5]HH)(CHHN)(H)2 +LTE C31 C(C[5]C[5]O[5]H)(CCHH)(H)2 +LTE C36 C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|N<3>,1|O<2>,2|H<1>} +LTE C38 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>} +LTE C39 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>} +LTE C40 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +LTE C49 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>} +LTE C50 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>} +LTE C51 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>} +LTE C53 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +LTE C55 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>} +LTE N47 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>} +LTE N48 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +LTE N52 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +LTE N54 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +LTE N57 N(C[6a]C[5a,6a]N[6a])(H)2 +LTE O37 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +LTE O41 O(C[5]C[5]2H)(H) +LTE O42 O(C[5]C[5]2H)(H) +LTE OXT O(CCO) +LTE HA H(CCCN) +LTE HB3 H(CCCH) +LTE HB2 H(CCCH) +LTE H2 H(NCHH) +LTE H H(NCHH) +LTE H3 H(NCHH) +LTE HG2 H(CCCH) +LTE HG3 H(CCCH) +LTE HD2 H(CCHN) +LTE HD3 H(CCHN) +LTE HE H(NCC) +LTE HH11 H(NCH) +LTE HH H(NCH) +LTE HH21 H(NCC) +LTE H30 H(CCHN) +LTE H29 H(CCHN) +LTE H32 H(CCCH) +LTE H33 H(CCCH) +LTE H35 H(CC[5]CH) +LTE H34 H(CC[5]CH) +LTE H61 H(C[5]C[5]O[5]C) +LTE H62 H(C[5]N[5a]C[5]O[5]) +LTE H44 H(C[5]C[5]2O) +LTE H43 H(C[5]C[5]2O) +LTE H58 H(C[5a]N[5a]2) +LTE H56 H(C[6a]N[6a]2) +LTE H59 H(NC[6a]H) +LTE H60 H(NC[6a]H) +LTE H46 H(OC[5]) +LTE H45 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 -LTE C55 N57 SINGLE n 1.330 0.0100 1.330 0.0100 -LTE C55 N54 SINGLE y 1.354 0.0100 1.354 0.0100 -LTE C53 N54 DOUBLE y 1.339 0.0100 1.339 0.0100 -LTE C50 C55 DOUBLE y 1.408 0.0100 1.408 0.0100 -LTE C53 N52 SINGLE y 1.330 0.0100 1.330 0.0100 +LTE C55 N57 SINGLE n 1.332 0.0107 1.332 0.0107 +LTE C55 N54 SINGLE y 1.355 0.0106 1.355 0.0106 +LTE C53 N54 DOUBLE y 1.338 0.0100 1.338 0.0100 +LTE C50 C55 DOUBLE y 1.407 0.0100 1.407 0.0100 +LTE C53 N52 SINGLE y 1.329 0.0100 1.329 0.0100 LTE C50 N48 SINGLE y 1.388 0.0100 1.388 0.0100 -LTE C50 C51 SINGLE y 1.381 0.0100 1.381 0.0100 -LTE C51 N52 DOUBLE y 1.343 0.0100 1.343 0.0100 -LTE C49 N48 DOUBLE y 1.310 0.0100 1.310 0.0100 +LTE C50 C51 SINGLE y 1.382 0.0100 1.382 0.0100 +LTE C51 N52 DOUBLE y 1.344 0.0100 1.344 0.0100 +LTE C49 N48 DOUBLE y 1.311 0.0100 1.311 0.0100 LTE C51 N47 SINGLE y 1.374 0.0101 1.374 0.0101 -LTE C49 N47 SINGLE y 1.372 0.0100 1.372 0.0100 -LTE C38 N47 SINGLE n 1.458 0.0100 1.458 0.0100 -LTE C39 O41 SINGLE n 1.411 0.0100 1.411 0.0100 -LTE C38 C39 SINGLE n 1.525 0.0100 1.525 0.0100 -LTE C38 O37 SINGLE n 1.409 0.0100 1.409 0.0100 -LTE C39 C40 SINGLE n 1.531 0.0100 1.531 0.0100 -LTE C36 O37 SINGLE n 1.447 0.0100 1.447 0.0100 +LTE C49 N47 SINGLE y 1.371 0.0100 1.371 0.0100 +LTE C38 N47 SINGLE n 1.462 0.0102 1.462 0.0102 +LTE C39 O41 SINGLE n 1.412 0.0100 1.412 0.0100 +LTE C38 C39 SINGLE n 1.528 0.0100 1.528 0.0100 +LTE C38 O37 SINGLE n 1.423 0.0100 1.423 0.0100 +LTE C39 C40 SINGLE n 1.532 0.0103 1.532 0.0103 +LTE C36 O37 SINGLE n 1.446 0.0106 1.446 0.0106 LTE C40 O42 SINGLE n 1.422 0.0100 1.422 0.0100 -LTE C36 C40 SINGLE n 1.528 0.0117 1.528 0.0117 -LTE C31 C36 SINGLE n 1.517 0.0116 1.517 0.0116 -LTE C28 C31 SINGLE n 1.525 0.0114 1.525 0.0114 -LTE C24 C28 SINGLE n 1.516 0.0128 1.516 0.0128 -LTE NH2 C24 SINGLE n 1.456 0.0136 1.456 0.0136 -LTE CA N SINGLE n 1.463 0.0141 1.463 0.0141 -LTE C CA SINGLE n 1.539 0.0100 1.539 0.0100 -LTE C O DOUBLE n 1.191 0.0200 1.191 0.0200 -LTE CZ NH2 SINGLE n 1.328 0.0112 1.328 0.0112 -LTE CA CB SINGLE n 1.530 0.0137 1.530 0.0137 +LTE C36 C40 SINGLE n 1.527 0.0118 1.527 0.0118 +LTE C31 C36 SINGLE n 1.521 0.0105 1.521 0.0105 +LTE C28 C31 SINGLE n 1.518 0.0200 1.518 0.0200 +LTE C24 C28 SINGLE n 1.519 0.0200 1.519 0.0200 +LTE NH2 C24 SINGLE n 1.467 0.0100 1.467 0.0100 +LTE CA N SINGLE n 1.487 0.0100 1.487 0.0100 +LTE C CA SINGLE n 1.538 0.0113 1.538 0.0113 +LTE C O DOUBLE n 1.251 0.0183 1.251 0.0183 +LTE CZ NH2 SINGLE n 1.340 0.0150 1.340 0.0150 +LTE CA CB SINGLE n 1.533 0.0100 1.533 0.0100 LTE CB CG SINGLE n 1.522 0.0100 1.522 0.0100 -LTE NE CZ SINGLE n 1.328 0.0112 1.328 0.0112 -LTE CD NE SINGLE n 1.456 0.0136 1.456 0.0136 -LTE CG CD SINGLE n 1.517 0.0143 1.517 0.0143 -LTE CZ NH1 DOUBLE n 1.322 0.0100 1.322 0.0100 -LTE C H1 SINGLE n 1.082 0.0130 0.947 0.0200 -LTE CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -LTE CB HB3 SINGLE n 1.089 0.0100 0.980 0.0160 -LTE CB HB2 SINGLE n 1.089 0.0100 0.980 0.0160 -LTE N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -LTE N H SINGLE n 1.036 0.0160 0.902 0.0200 -LTE CG HG2 SINGLE n 1.089 0.0100 0.981 0.0160 -LTE CG HG3 SINGLE n 1.089 0.0100 0.981 0.0160 -LTE CD HD2 SINGLE n 1.089 0.0100 0.981 0.0152 -LTE CD HD3 SINGLE n 1.089 0.0100 0.981 0.0152 -LTE NE HE SINGLE n 1.016 0.0100 0.872 0.0200 -LTE NH1 HH11 SINGLE n 1.016 0.0100 0.879 0.0200 -LTE NH1 HH12 SINGLE n 1.016 0.0100 0.879 0.0200 -LTE NH2 HH21 SINGLE n 1.016 0.0100 0.872 0.0200 -LTE C24 H30 SINGLE n 1.089 0.0100 0.981 0.0152 -LTE C24 H29 SINGLE n 1.089 0.0100 0.981 0.0152 -LTE C28 H32 SINGLE n 1.089 0.0100 0.981 0.0160 -LTE C28 H33 SINGLE n 1.089 0.0100 0.981 0.0160 -LTE C31 H35 SINGLE n 1.089 0.0100 0.979 0.0139 -LTE C31 H34 SINGLE n 1.089 0.0100 0.979 0.0139 -LTE C36 H61 SINGLE n 1.089 0.0100 0.989 0.0197 -LTE C38 H62 SINGLE n 1.089 0.0100 0.984 0.0200 -LTE C39 H44 SINGLE n 1.089 0.0100 0.994 0.0200 -LTE C40 H43 SINGLE n 1.089 0.0100 0.992 0.0200 -LTE C49 H58 SINGLE n 1.082 0.0130 0.942 0.0170 -LTE C53 H56 SINGLE n 1.082 0.0130 0.945 0.0200 -LTE N57 H59 SINGLE n 1.016 0.0100 0.877 0.0200 -LTE N57 H60 SINGLE n 1.016 0.0100 0.877 0.0200 -LTE O41 H46 SINGLE n 0.970 0.0120 0.849 0.0200 -LTE O42 H45 SINGLE n 0.970 0.0120 0.849 0.0200 +LTE NE CZ SINGLE n 1.340 0.0150 1.340 0.0150 +LTE CD NE SINGLE n 1.467 0.0100 1.467 0.0100 +LTE CG CD SINGLE n 1.521 0.0200 1.521 0.0200 +LTE CZ NH1 DOUBLE n 1.321 0.0134 1.321 0.0134 +LTE C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +LTE CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +LTE CB HB3 SINGLE n 1.092 0.0100 0.981 0.0141 +LTE CB HB2 SINGLE n 1.092 0.0100 0.981 0.0141 +LTE N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +LTE N H SINGLE n 1.018 0.0520 0.902 0.0102 +LTE N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +LTE CG HG2 SINGLE n 1.092 0.0100 0.982 0.0161 +LTE CG HG3 SINGLE n 1.092 0.0100 0.982 0.0161 +LTE CD HD2 SINGLE n 1.092 0.0100 0.979 0.0175 +LTE CD HD3 SINGLE n 1.092 0.0100 0.979 0.0175 +LTE NE HE SINGLE n 1.013 0.0120 0.871 0.0200 +LTE NH1 HH11 SINGLE n 1.013 0.0120 0.884 0.0200 +LTE NH1 HH SINGLE n 1.013 0.0120 0.884 0.0200 +LTE NH2 HH21 SINGLE n 1.013 0.0120 0.871 0.0200 +LTE C24 H30 SINGLE n 1.092 0.0100 0.979 0.0175 +LTE C24 H29 SINGLE n 1.092 0.0100 0.979 0.0175 +LTE C28 H32 SINGLE n 1.092 0.0100 0.982 0.0161 +LTE C28 H33 SINGLE n 1.092 0.0100 0.982 0.0161 +LTE C31 H35 SINGLE n 1.092 0.0100 0.980 0.0163 +LTE C31 H34 SINGLE n 1.092 0.0100 0.980 0.0163 +LTE C36 H61 SINGLE n 1.092 0.0100 0.989 0.0200 +LTE C38 H62 SINGLE n 1.092 0.0100 1.016 0.0200 +LTE C39 H44 SINGLE n 1.092 0.0100 0.991 0.0200 +LTE C40 H43 SINGLE n 1.092 0.0100 0.991 0.0200 +LTE C49 H58 SINGLE n 1.085 0.0150 0.942 0.0168 +LTE C53 H56 SINGLE n 1.085 0.0150 0.946 0.0200 +LTE N57 H59 SINGLE n 1.013 0.0120 0.880 0.0200 +LTE N57 H60 SINGLE n 1.013 0.0120 0.880 0.0200 +LTE O41 H46 SINGLE n 0.972 0.0180 0.839 0.0200 +LTE O42 H45 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -163,117 +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 -LTE CA C O 120.289 1.60 -LTE CA C H1 119.547 2.53 -LTE O C H1 120.163 1.50 -LTE N CA C 112.134 2.59 -LTE N CA CB 111.883 2.59 -LTE N CA HA 108.372 1.54 -LTE C CA CB 110.294 1.95 -LTE C CA HA 108.186 1.50 -LTE CB CA HA 108.223 1.50 -LTE CA CB CG 113.702 1.73 -LTE CA CB HB3 108.562 1.50 -LTE CA CB HB2 108.562 1.50 -LTE CG CB HB3 108.775 1.50 -LTE CG CB HB2 108.775 1.50 -LTE HB3 CB HB2 107.844 1.50 -LTE CA N H2 109.453 3.00 -LTE CA N H 109.453 3.00 -LTE H2 N H 107.559 3.00 -LTE CB CG CD 112.387 3.00 -LTE CB CG HG2 109.262 1.50 -LTE CB CG HG3 109.262 1.50 -LTE CD CG HG2 108.956 1.50 -LTE CD CG HG3 108.956 1.50 -LTE HG2 CG HG3 107.927 1.57 -LTE NE CD CG 112.382 2.90 -LTE NE CD HD2 109.183 1.50 -LTE NE CD HD3 109.183 1.50 -LTE CG CD HD2 109.197 1.51 -LTE CG CD HD3 109.197 1.51 -LTE HD2 CD HD3 107.877 1.50 -LTE CZ NE CD 124.700 1.50 -LTE CZ NE HE 117.447 2.01 -LTE CD NE HE 117.853 1.50 -LTE NH2 CZ NE 119.980 1.50 -LTE NH2 CZ NH1 120.010 1.50 -LTE NE CZ NH1 120.010 1.50 -LTE CZ NH1 HH11 119.689 1.50 -LTE CZ NH1 HH12 119.689 1.50 -LTE HH11 NH1 HH12 120.621 2.09 -LTE C24 NH2 CZ 124.700 1.50 -LTE C24 NH2 HH21 117.853 1.50 -LTE CZ NH2 HH21 117.447 2.01 -LTE C28 C24 NH2 112.309 1.89 -LTE C28 C24 H30 109.099 1.50 -LTE C28 C24 H29 109.099 1.50 -LTE NH2 C24 H30 109.183 1.50 -LTE NH2 C24 H29 109.183 1.50 -LTE H30 C24 H29 107.877 1.50 -LTE C31 C28 C24 115.316 2.54 -LTE C31 C28 H32 108.816 1.50 -LTE C31 C28 H33 108.816 1.50 -LTE C24 C28 H32 108.805 1.50 -LTE C24 C28 H33 108.805 1.50 -LTE H32 C28 H33 107.738 1.50 -LTE C36 C31 C28 114.035 1.89 -LTE C36 C31 H35 108.430 1.50 -LTE C36 C31 H34 108.430 1.50 -LTE C28 C31 H35 108.506 1.50 -LTE C28 C31 H34 108.506 1.50 -LTE H35 C31 H34 107.601 1.50 -LTE O37 C36 C40 105.508 1.50 -LTE O37 C36 C31 109.832 2.52 -LTE O37 C36 H61 109.115 1.50 -LTE C40 C36 C31 114.308 1.50 -LTE C40 C36 H61 109.143 1.50 -LTE C31 C36 H61 108.791 1.87 -LTE N47 C38 C39 113.824 1.50 -LTE N47 C38 O37 108.477 1.50 -LTE N47 C38 H62 109.561 1.50 -LTE C39 C38 O37 106.047 1.50 -LTE C39 C38 H62 109.015 1.50 -LTE O37 C38 H62 109.807 1.50 -LTE O41 C39 C38 111.715 2.69 -LTE O41 C39 C40 112.782 2.45 -LTE O41 C39 H44 110.448 1.97 -LTE C38 C39 C40 101.239 1.50 -LTE C38 C39 H44 110.636 1.70 -LTE C40 C39 H44 110.596 1.51 -LTE C39 C40 O42 111.581 2.83 -LTE C39 C40 C36 102.352 1.50 -LTE C39 C40 H43 110.504 1.75 -LTE O42 C40 C36 110.985 2.41 -LTE O42 C40 H43 110.380 1.67 -LTE C36 C40 H43 110.624 1.81 -LTE N48 C49 N47 113.469 1.50 -LTE N48 C49 H58 123.326 1.50 -LTE N47 C49 H58 123.206 1.50 -LTE C55 C50 N48 132.250 1.50 -LTE C55 C50 C51 117.267 1.50 -LTE N48 C50 C51 110.483 1.50 -LTE C50 C51 N52 126.489 1.50 -LTE C50 C51 N47 105.616 1.50 -LTE N52 C51 N47 127.895 1.50 -LTE N54 C53 N52 129.332 1.50 -LTE N54 C53 H56 115.313 1.50 -LTE N52 C53 H56 115.355 1.50 -LTE N57 C55 N54 118.799 1.50 -LTE N57 C55 C50 123.792 1.50 -LTE N54 C55 C50 117.409 1.50 -LTE C51 N47 C49 105.693 1.50 -LTE C51 N47 C38 127.459 1.80 -LTE C49 N47 C38 126.848 1.91 -LTE C50 N48 C49 104.739 1.50 -LTE C53 N52 C51 110.982 1.50 -LTE C55 N54 C53 118.521 1.50 -LTE C55 N57 H59 119.723 1.50 -LTE C55 N57 H60 119.723 1.50 -LTE H59 N57 H60 120.554 1.88 -LTE C38 O37 C36 109.426 1.50 -LTE C39 O41 H46 109.103 2.13 -LTE C40 O42 H45 108.744 3.00 +LTE CA C O 117.148 1.60 +LTE CA C OXT 117.148 1.60 +LTE O C OXT 125.704 1.50 +LTE N CA C 109.258 1.50 +LTE N CA CB 110.440 2.46 +LTE N CA HA 108.387 1.58 +LTE C CA CB 111.059 3.00 +LTE C CA HA 108.774 1.79 +LTE CB CA HA 109.080 2.33 +LTE CA CB CG 114.160 3.00 +LTE CA CB HB3 108.677 1.74 +LTE CA CB HB2 108.677 1.74 +LTE CG CB HB3 108.721 1.50 +LTE CG CB HB2 108.721 1.50 +LTE HB3 CB HB2 107.655 1.50 +LTE CA N H2 109.990 3.00 +LTE CA N H 109.990 3.00 +LTE CA N H3 109.990 3.00 +LTE H2 N H 109.032 3.00 +LTE H2 N H3 109.032 3.00 +LTE H N H3 109.032 3.00 +LTE CB CG CD 112.025 3.00 +LTE CB CG HG2 109.216 1.64 +LTE CB CG HG3 109.216 1.64 +LTE CD CG HG2 108.991 1.50 +LTE CD CG HG3 108.991 1.50 +LTE HG2 CG HG3 107.958 2.23 +LTE NE CD CG 112.275 3.00 +LTE NE CD HD2 109.193 1.50 +LTE NE CD HD3 109.193 1.50 +LTE CG CD HD2 109.172 2.35 +LTE CG CD HD3 109.172 2.35 +LTE HD2 CD HD3 107.932 1.94 +LTE CZ NE CD 125.309 2.48 +LTE CZ NE HE 116.777 2.02 +LTE CD NE HE 117.915 2.37 +LTE NH2 CZ NE 119.086 2.68 +LTE NH2 CZ NH1 120.457 2.52 +LTE NE CZ NH1 120.457 2.52 +LTE CZ NH1 HH11 119.635 1.50 +LTE CZ NH1 HH 119.635 1.50 +LTE HH11 NH1 HH 120.731 3.00 +LTE C24 NH2 CZ 125.309 2.48 +LTE C24 NH2 HH21 117.915 2.37 +LTE CZ NH2 HH21 116.777 2.02 +LTE C28 C24 NH2 112.200 2.75 +LTE C28 C24 H30 110.188 3.00 +LTE C28 C24 H29 110.188 3.00 +LTE NH2 C24 H30 109.193 1.50 +LTE NH2 C24 H29 109.193 1.50 +LTE H30 C24 H29 107.932 1.94 +LTE C31 C28 C24 114.576 3.00 +LTE C31 C28 H32 108.803 1.50 +LTE C31 C28 H33 108.803 1.50 +LTE C24 C28 H32 108.407 1.50 +LTE C24 C28 H33 108.407 1.50 +LTE H32 C28 H33 107.098 3.00 +LTE C36 C31 C28 113.910 2.59 +LTE C36 C31 H35 108.460 1.50 +LTE C36 C31 H34 108.460 1.50 +LTE C28 C31 H35 108.612 1.77 +LTE C28 C31 H34 108.612 1.77 +LTE H35 C31 H34 107.638 1.50 +LTE O37 C36 C40 105.543 1.50 +LTE O37 C36 C31 109.785 3.00 +LTE O37 C36 H61 109.056 2.47 +LTE C40 C36 C31 116.498 2.80 +LTE C40 C36 H61 109.150 1.50 +LTE C31 C36 H61 108.886 2.21 +LTE N47 C38 C39 113.380 2.77 +LTE N47 C38 O37 108.577 1.50 +LTE N47 C38 H62 109.411 1.50 +LTE C39 C38 O37 106.114 1.65 +LTE C39 C38 H62 109.222 1.50 +LTE O37 C38 H62 109.833 2.53 +LTE O41 C39 C38 110.814 3.00 +LTE O41 C39 C40 112.677 3.00 +LTE O41 C39 H44 110.904 1.50 +LTE C38 C39 C40 101.406 1.50 +LTE C38 C39 H44 110.342 1.91 +LTE C40 C39 H44 110.788 1.91 +LTE C39 C40 O42 111.671 3.00 +LTE C39 C40 C36 102.511 1.50 +LTE C39 C40 H43 110.454 1.85 +LTE O42 C40 C36 110.821 3.00 +LTE O42 C40 H43 110.541 2.08 +LTE C36 C40 H43 110.726 2.46 +LTE N48 C49 N47 113.692 1.50 +LTE N48 C49 H58 123.359 1.50 +LTE N47 C49 H58 122.949 1.50 +LTE C55 C50 N48 131.998 1.50 +LTE C55 C50 C51 117.356 1.50 +LTE N48 C50 C51 110.646 1.50 +LTE C50 C51 N52 126.355 1.50 +LTE C50 C51 N47 105.797 1.50 +LTE N52 C51 N47 127.848 1.50 +LTE N54 C53 N52 129.210 1.50 +LTE N54 C53 H56 115.363 1.50 +LTE N52 C53 H56 115.427 1.50 +LTE N57 C55 N54 118.852 1.50 +LTE N57 C55 C50 123.773 1.50 +LTE N54 C55 C50 117.375 1.50 +LTE C51 N47 C49 105.958 1.50 +LTE C51 N47 C38 126.969 2.94 +LTE C49 N47 C38 127.072 3.00 +LTE C50 N48 C49 103.906 1.50 +LTE C53 N52 C51 111.101 1.50 +LTE C55 N54 C53 118.603 1.50 +LTE C55 N57 H59 119.818 3.00 +LTE C55 N57 H60 119.818 3.00 +LTE H59 N57 H60 120.363 3.00 +LTE C38 O37 C36 109.526 3.00 +LTE C39 O41 H46 109.217 3.00 +LTE C40 O42 H45 109.389 3.00 loop_ _chem_comp_tor.comp_id @@ -285,38 +357,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LTE sp2_sp3_13 O C CA N 0.000 10.0 6 -LTE sp2_sp3_8 CZ NH2 C24 C28 120.000 10.0 6 -LTE sp3_sp3_58 NH2 C24 C28 C31 180.000 10.0 3 -LTE sp3_sp3_49 C24 C28 C31 C36 180.000 10.0 3 -LTE sp3_sp3_40 C28 C31 C36 O37 180.000 10.0 3 -LTE sp3_sp3_35 C31 C36 C40 O42 180.000 10.0 3 -LTE sp3_sp3_2 C31 C36 O37 C38 -60.000 10.0 3 -LTE sp3_sp3_11 N47 C38 C39 O41 60.000 10.0 3 -LTE sp2_sp3_1 C51 N47 C38 C39 150.000 10.0 6 -LTE sp3_sp3_5 N47 C38 O37 C36 180.000 10.0 3 -LTE sp3_sp3_20 O41 C39 C40 O42 -60.000 10.0 3 -LTE sp3_sp3_25 C38 C39 O41 H46 180.000 10.0 3 -LTE sp3_sp3_28 C39 C40 O42 H45 180.000 10.0 3 -LTE const_25 N48 C49 N47 C51 0.000 10.0 2 -LTE const_sp2_sp2_1 N47 C49 N48 C50 0.000 5.0 2 -LTE const_sp2_sp2_5 C55 C50 C51 N52 0.000 5.0 2 -LTE const_16 N48 C50 C55 N57 0.000 10.0 2 -LTE const_sp2_sp2_4 C55 C50 N48 C49 180.000 5.0 2 -LTE const_sp2_sp2_9 C50 C51 N47 C49 0.000 5.0 2 -LTE const_23 C50 C51 N52 C53 0.000 10.0 2 -LTE const_21 N54 C53 N52 C51 0.000 10.0 2 -LTE const_19 N52 C53 N54 C55 0.000 10.0 2 -LTE const_18 N57 C55 N54 C53 180.000 10.0 2 -LTE sp2_sp2_3 N54 C55 N57 H59 0.000 5.0 2 -LTE sp3_sp3_73 N CA CB CG 180.000 10.0 3 -LTE sp3_sp3_67 C CA N H2 180.000 10.0 3 -LTE sp3_sp3_82 CA CB CG CD 180.000 10.0 3 -LTE sp3_sp3_91 NE CD CG CB 180.000 10.0 3 -LTE sp2_sp3_20 CZ NE CD CG 120.000 10.0 6 -LTE sp2_sp2_9 NH2 CZ NE CD 180.000 5.0 2 -LTE sp2_sp2_5 NE CZ NH2 C24 180.000 5.0 2 -LTE sp2_sp2_13 NH2 CZ NH1 HH11 180.000 5.0 2 +LTE sp2_sp3_1 O C CA N 0.000 20.0 6 +LTE sp2_sp3_2 CZ NH2 C24 C28 120.000 20.0 6 +LTE sp3_sp3_1 NH2 C24 C28 C31 180.000 10.0 3 +LTE sp3_sp3_2 C24 C28 C31 C36 180.000 10.0 3 +LTE sp3_sp3_3 C28 C31 C36 O37 180.000 10.0 3 +LTE sp3_sp3_4 C31 C36 C40 O42 180.000 10.0 3 +LTE sp3_sp3_5 C31 C36 O37 C38 -60.000 10.0 3 +LTE sp3_sp3_6 N47 C38 C39 O41 60.000 10.0 3 +LTE sp2_sp3_3 C51 N47 C38 C39 150.000 20.0 6 +LTE sp3_sp3_7 N47 C38 O37 C36 180.000 10.0 3 +LTE sp3_sp3_8 O41 C39 C40 O42 -60.000 10.0 3 +LTE sp3_sp3_9 C38 C39 O41 H46 180.000 10.0 3 +LTE sp3_sp3_10 C39 C40 O42 H45 180.000 10.0 3 +LTE const_0 N48 C49 N47 C51 0.000 0.0 1 +LTE const_1 N47 C49 N48 C50 0.000 0.0 1 +LTE const_2 C55 C50 C51 N52 0.000 0.0 1 +LTE const_3 N48 C50 C55 N57 0.000 0.0 1 +LTE const_4 C55 C50 N48 C49 180.000 0.0 1 +LTE const_5 C50 C51 N47 C49 0.000 0.0 1 +LTE const_6 C50 C51 N52 C53 0.000 0.0 1 +LTE const_7 N54 C53 N52 C51 0.000 0.0 1 +LTE const_8 N52 C53 N54 C55 0.000 0.0 1 +LTE const_9 N57 C55 N54 C53 180.000 0.0 1 +LTE sp2_sp2_1 N54 C55 N57 H59 0.000 5.0 2 +LTE sp3_sp3_11 N CA CB CG 180.000 10.0 3 +LTE sp3_sp3_12 C CA N H2 180.000 10.0 3 +LTE sp3_sp3_13 CA CB CG CD 180.000 10.0 3 +LTE sp3_sp3_14 NE CD CG CB 180.000 10.0 3 +LTE sp2_sp3_4 CZ NE CD CG 120.000 20.0 6 +LTE sp2_sp2_2 NH2 CZ NE CD 180.000 5.0 2 +LTE sp2_sp2_3 NE CZ NH2 C24 180.000 5.0 2 +LTE sp2_sp2_4 NH2 CZ NH1 HH11 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -341,39 +413,67 @@ LTE plan-1 C38 0.020 LTE plan-1 C49 0.020 LTE plan-1 C50 0.020 LTE plan-1 C51 0.020 -LTE plan-1 C53 0.020 LTE plan-1 C55 0.020 -LTE plan-1 H56 0.020 LTE plan-1 H58 0.020 LTE plan-1 N47 0.020 LTE plan-1 N48 0.020 LTE plan-1 N52 0.020 -LTE plan-1 N54 0.020 -LTE plan-1 N57 0.020 -LTE plan-2 C 0.020 -LTE plan-2 CA 0.020 -LTE plan-2 H1 0.020 -LTE plan-2 O 0.020 -LTE plan-3 CD 0.020 -LTE plan-3 CZ 0.020 -LTE plan-3 HE 0.020 -LTE plan-3 NE 0.020 +LTE plan-2 C50 0.020 +LTE plan-2 C51 0.020 +LTE plan-2 C53 0.020 +LTE plan-2 C55 0.020 +LTE plan-2 H56 0.020 +LTE plan-2 N47 0.020 +LTE plan-2 N48 0.020 +LTE plan-2 N52 0.020 +LTE plan-2 N54 0.020 +LTE plan-2 N57 0.020 +LTE plan-3 C 0.020 +LTE plan-3 CA 0.020 +LTE plan-3 O 0.020 +LTE plan-3 OXT 0.020 +LTE plan-4 CD 0.020 LTE plan-4 CZ 0.020 +LTE plan-4 HE 0.020 LTE plan-4 NE 0.020 -LTE plan-4 NH1 0.020 -LTE plan-4 NH2 0.020 LTE plan-5 CZ 0.020 -LTE plan-5 HH11 0.020 -LTE plan-5 HH12 0.020 +LTE plan-5 NE 0.020 LTE plan-5 NH1 0.020 -LTE plan-6 C24 0.020 +LTE plan-5 NH2 0.020 LTE plan-6 CZ 0.020 -LTE plan-6 HH21 0.020 -LTE plan-6 NH2 0.020 -LTE plan-7 C55 0.020 -LTE plan-7 H59 0.020 -LTE plan-7 H60 0.020 -LTE plan-7 N57 0.020 +LTE plan-6 HH 0.020 +LTE plan-6 HH11 0.020 +LTE plan-6 NH1 0.020 +LTE plan-7 C24 0.020 +LTE plan-7 CZ 0.020 +LTE plan-7 HH21 0.020 +LTE plan-7 NH2 0.020 +LTE plan-8 C55 0.020 +LTE plan-8 H59 0.020 +LTE plan-8 H60 0.020 +LTE plan-8 N57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LTE ring-1 C36 NO +LTE ring-1 C38 NO +LTE ring-1 C39 NO +LTE ring-1 C40 NO +LTE ring-1 O37 NO +LTE ring-2 C49 YES +LTE ring-2 C50 YES +LTE ring-2 C51 YES +LTE ring-2 N47 YES +LTE ring-2 N48 YES +LTE ring-3 C50 YES +LTE ring-3 C51 YES +LTE ring-3 C53 YES +LTE ring-3 C55 YES +LTE ring-3 N52 YES +LTE ring-3 N54 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -381,19 +481,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LTE InChI InChI 1.03 InChI=1S/C18H29N9O4/c19-10(7-28)3-1-5-22-18(21)23-6-2-4-11-13(29)14(30)17(31-11)27-9-26-12-15(20)24-8-25-16(12)27/h7-11,13-14,17,29-30H,1-6,19H2,(H2,20,24,25)(H3,21,22,23)/t10-,11+,13+,14+,17+/m0/s1 -LTE InChIKey InChI 1.03 GNHXIUDEUOSIEM-YRGUDCOPSA-N -LTE SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCCNC(=N)NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O -LTE SMILES CACTVS 3.385 N[CH](CCCNC(=N)NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O -LTE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\NCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/NCCC[C@@H](C=O)N" -LTE SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCCNC(=N)NCCCC(C=O)N)O)O)N +LTE InChI InChI 1.06 "InChI=1S/C18H29N9O5/c19-9(17(30)31)3-1-5-22-18(21)23-6-2-4-10-12(28)13(29)16(32-10)27-8-26-11-14(20)24-7-25-15(11)27/h7-10,12-13,16,28-29H,1-6,19H2,(H,30,31)(H2,20,24,25)(H3,21,22,23)/t9-,10+,12+,13+,16+/m0/s1" +LTE InChIKey InChI 1.06 BMAYSUQGGXYXQD-UOYPZJKHSA-N +LTE SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(=N)NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O" +LTE SMILES CACTVS 3.385 "N[CH](CCCNC(=N)NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O" +LTE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/NCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)\NCCC[C@@H](C(=O)O)N" +LTE SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCCNC(=N)NCCCC(C(=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 -LTE acedrg 243 "dictionary generator" -LTE acedrg_database 11 "data source" -LTE rdkit 2017.03.2 "Chemoinformatics tool" -LTE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LTE acedrg 314 "dictionary generator" +LTE acedrg_database 12 "data source" +LTE rdkit 2023.03.3 "Chemoinformatics tool" +LTE servalcat 0.4.102 'optimization tool' diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index 719ba6ede6..42a441f3c6 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -7483,7 +7483,6 @@ _chem_comp.desc_level 6GX 6GX "N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide" NON-POLYMER 60 31 . 6GY 6GY '5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine' NON-POLYMER 79 40 . 6GZ 6GZ '' NON-POLYMER 59 32 . -6H0 6H0 '~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide' NON-POLYMER 51 28 . 6H1 6H1 '6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol' NON-POLYMER 32 21 . 6H2 6H2 '4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol' NON-POLYMER 27 17 . 6H3 6H3 'N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide' NON-POLYMER 61 33 . @@ -10991,7 +10990,7 @@ _chem_comp.desc_level 9RC 9RC "5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine" NON-POLYMER 47 30 . 9RF 9RF '{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid' NON-POLYMER 43 29 . 9RH 9RH '2,2,2-trifluoromethyl acetophenone hydrate' NON-POLYMER 20 13 . -9RI 9RI '(2S)-2-amino-6-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl](methyl)amino}hexanal' NON-POLYMER 44 18 . +9RI 9RI '(2S)-2-amino-6-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl](methyl)amino}hexanal' peptide 44 18 . 9RK 9RK '~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide' NON-POLYMER 32 19 . 9RL 9RL (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol NON-POLYMER 41 23 . 9RM 9RM '6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one' NON-POLYMER 28 19 . @@ -23545,7 +23544,7 @@ LTA LTA '4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID' NON-POLYMER 37 15 . LTB LTB LEUKOTRIENEB4 NON-POLYMER 55 24 . LTC LTC '(2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate' NON-POLYMER 124 54 . LTD LTD '(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid' NON-POLYMER 73 34 . -LTE LTE '1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine' NON-POLYMER 61 31 . +LTE LTE '1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine' peptide 61 31 . LTF LTF (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide NON-POLYMER 42 22 . LTG LTG L-tagatose NON-POLYMER 24 12 . LTH LTH '(2R,3S)-2,3,4-trihydroxybutanoic acid' NON-POLYMER 16 9 . @@ -25803,7 +25802,7 @@ O05 O05 '[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9- O08 O08 '~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide' NON-POLYMER 63 37 . O09 O09 (E)-2-(4-carbamimidoylbenzylideneaminooxy)aceticacid NON-POLYMER 26 16 . O0A O0A '3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide' NON-POLYMER 60 34 . -O0B O0B '(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal' NON-POLYMER 21 11 . +O0B O0B '(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal' peptide 21 11 . O0D O0D '(2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid' NON-POLYMER 31 21 . O0E O0E '(2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide' NON-POLYMER 65 36 . O0G O0G '(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol' NON-POLYMER 23 13 . @@ -25948,7 +25947,7 @@ O6A O6A 'N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2 O6D O6D '(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid' NON-POLYMER 61 35 . O6E O6E '3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid' NON-POLYMER 79 43 . O6G O6G N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide NON-POLYMER 37 20 . -O6H O6H 2,4,6-trimethyl-L-phenylalanine NON-POLYMER 31 14 . +O6H O6H 2,4,6-trimethyl-L-phenylalanine peptide 31 14 . O6J O6J N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide NON-POLYMER 40 21 . O6K O6K '~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate' NON-POLYMER 84 43 . O6M O6M 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide NON-POLYMER 36 24 . @@ -28282,7 +28281,6 @@ QNH QNH '6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrah QNI QNI '6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE' NON-POLYMER 40 20 . QNJ QNJ (3beta,5beta,14beta,17alpha)-cholestan-3-ol NON-POLYMER 76 28 . QNK QNK '6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine' NON-POLYMER 66 34 . -QNL QNL '~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide' NON-POLYMER 39 21 . QNM QNM '2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid' NON-POLYMER 31 20 . QNN QNN '(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one' NON-POLYMER 23 10 . QNO QNO '2-NONYL-4-HYDROXYQUINOLINE N-OXIDE' NON-POLYMER 46 21 . @@ -28553,7 +28551,6 @@ QZM QZM '2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N} QZN QZN 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one NON-POLYMER 46 22 . QZP QZP '4-(2-methylpropyl)benzoic acid' NON-POLYMER 26 13 . QZQ QZQ 'Betulinic Acid' NON-POLYMER 78 33 . -QZS QZS '~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide' NON-POLYMER 76 45 . QZT QZT 'thiolane 1-oxide' NON-POLYMER 14 6 . QZV QZV "2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid" NON-POLYMER 96 58 . QZW QZW '4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine' NON-POLYMER 39 24 . @@ -28690,7 +28687,6 @@ R57 R57 '3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-ca R58 R58 '3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid' NON-POLYMER 43 28 . R59 R59 '(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid' NON-POLYMER 38 21 . R5A R5A 'RUTHENIUM WIRE, 5 CARBON LINKER' NON-POLYMER 115 54 . -R5B R5B 'RUTHENIUM WIRE WC5' NON-POLYMER 115 54 . 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 . R5G R5G 'N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide' NON-POLYMER 39 24 . R5I R5I 'inosine diphosphate ribose' NON-POLYMER 56 36 . @@ -35120,7 +35116,7 @@ ZXG ZXG '2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrog ZXI ZXI 1-(4-iodophenyl)methanamine NON-POLYMER 17 9 . ZXM ZXM '1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid' NON-POLYMER 34 22 . ZXU ZXU '' NON-POLYMER 82 50 . -ZXW ZXW "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" NON-POLYMER 61 40 . +ZXW ZXW "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" peptide 61 40 . ZXX ZXX 'methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate' NON-POLYMER 64 32 . ZXY ZXY 'N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide' NON-POLYMER 75 45 . ZXZ ZXZ 1,4-dimethylquinolin-2(1H)-one NON-POLYMER 24 13 . diff --git a/m/M9W.cif b/m/M9W.cif index 00898ad1c2..e4eedc7176 100644 --- a/m/M9W.cif +++ b/m/M9W.cif @@ -7,107 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M9W M9W "Enmetazobactam derived trans-enamine adduct." NON-POLYMER 39 21 . +M9W M9W "Enmetazobactam derived trans-enamine adduct" NON-POLYMER 38 22 . data_comp_M9W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M9W C02 C C1 0 -16.844 12.868 25.291 -M9W C09 C C1 0 -16.542 14.165 25.499 -M9W C10 C C1 0 -15.340 14.737 25.224 -M9W C12 C CH1 0 -13.903 16.745 25.190 -M9W C13 C C 0 -14.112 17.766 24.054 -M9W C16 C CT 0 -13.272 17.350 26.457 -M9W C17 C CH3 0 -13.048 16.220 27.470 -M9W C18 C CH2 0 -14.175 18.420 27.135 -M9W C22 C CH3 0 -11.237 21.496 29.521 -M9W C23 C CR15 0 -12.919 19.756 30.264 -M9W C24 C CR15 0 -13.741 18.894 29.603 -M9W N11 N NH1 0 -15.154 16.053 25.463 -M9W N19 N NR5 0 -13.541 19.083 28.280 -M9W N20 N NRD5 0 -12.610 20.058 28.103 -M9W N21 N NR5 1 -12.237 20.456 29.337 -M9W O01 O O 0 -16.097 12.026 24.829 -M9W O14 O O 0 -13.167 17.929 23.256 -M9W O15 O OC -1 -15.208 18.362 24.008 -M9W O26 O OH1 0 -10.761 18.122 27.266 -M9W O27 O OH1 0 -11.888 19.497 25.506 -M9W S25 S SH1 0 -11.636 18.052 25.993 -M9W H1 H H 0 -17.734 12.594 25.532 -M9W H2 H H 0 -17.222 14.707 25.864 -M9W H3 H H 0 -14.639 14.218 24.867 -M9W H4 H H 0 -13.252 16.073 24.862 -M9W H5 H H 0 -12.551 16.555 28.235 -M9W H6 H H 0 -12.545 15.502 27.049 -M9W H7 H H 0 -13.906 15.878 27.774 -M9W H8 H H 0 -14.997 17.986 27.437 -M9W H9 H H 0 -14.413 19.098 26.475 -M9W H10 H H 0 -11.461 22.026 30.303 -M9W H11 H H 0 -11.217 22.069 28.737 -M9W H12 H H 0 -10.365 21.087 29.645 -M9W H13 H H 0 -12.844 19.842 31.200 -M9W H14 H H 0 -14.337 18.278 30.003 -M9W H15 H H 0 -15.823 16.512 25.788 -M9W H17 H H 0 -10.727 18.915 27.566 -M9W H18 H H 0 -11.154 19.914 25.426 -M9W H19 H HSH1 0 -11.097 17.380 25.123 +M9W C02 C1 C C 0 4.808 1.578 1.055 +M9W C09 C2 C C1 0 3.994 0.727 0.141 +M9W C10 C3 C C1 0 2.642 0.761 -0.052 +M9W C12 C4 C CH1 0 0.507 0.023 -1.102 +M9W C13 C5 C C 0 0.223 0.858 -2.369 +M9W C16 C6 C CT 0 -0.205 -1.378 -1.038 +M9W C17 C7 C CH3 0 0.185 -2.331 -2.191 +M9W C18 C8 C CH2 0 -1.769 -1.302 -1.000 +M9W C22 C9 C CH3 0 -3.524 2.350 1.735 +M9W C23 C10 C CR15 0 -3.555 -0.178 1.932 +M9W C24 C11 C CR15 0 -3.070 -1.186 1.167 +M9W N11 N1 N NH1 0 1.950 -0.024 -0.891 +M9W N19 N2 N NR5 0 -2.428 -0.633 0.120 +M9W N20 N3 N NRD5 0 -2.548 0.717 0.190 +M9W N21 N4 N NR5 1 -3.232 0.982 1.327 +M9W O01 O1 O O 0 6.013 1.379 1.069 +M9W O14 O2 O O 0 0.957 0.702 -3.375 +M9W O15 O3 O OC -1 -0.738 1.660 -2.301 +M9W O26 O4 O OH1 0 0.389 -1.210 1.631 +M9W O27 O5 O O 0 1.698 -2.687 0.338 +M9W S25 S1 S S3 0 0.311 -2.271 0.511 +M9W O1 O6 O OH1 0 4.302 2.515 1.830 +M9W H2 H2 H H 0 4.494 0.082 -0.366 +M9W H3 H3 H H 0 2.149 1.396 0.449 +M9W H4 H4 H H 0 0.118 0.518 -0.344 +M9W H5 H5 H H 0 -0.208 -3.212 -2.043 +M9W H6 H6 H H 0 1.155 -2.421 -2.233 +M9W H7 H7 H H 0 -0.135 -1.972 -3.040 +M9W H8 H8 H H 0 -2.108 -2.219 -1.030 +M9W H9 H9 H H 0 -2.061 -0.862 -1.822 +M9W H10 H10 H H 0 -4.346 2.368 2.241 +M9W H11 H11 H H 0 -3.617 2.907 0.953 +M9W H12 H12 H H 0 -2.803 2.684 2.283 +M9W H13 H13 H H 0 -4.035 -0.278 2.739 +M9W H14 H14 H H 0 -3.144 -2.107 1.356 +M9W H15 H15 H H 0 2.399 -0.592 -1.357 +M9W H17 H17 H H 0 -0.404 -0.904 1.812 +M9W H1 H1 H H 0 3.433 2.640 1.803 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M9W C02 C(CCH)(OH)(O) +M9W C09 C(CHN)(COO)(H) +M9W C10 C(CCH)(NCH)(H) +M9W C12 C(CCCS)(COO)(NCH)(H) +M9W C13 C(CCHN)(O)2 +M9W C16 C(CN[5a]HH)(CCHN)(CH3)(SOO) +M9W C17 C(CCCS)(H)3 +M9W C18 C(N[5a]C[5a]N[5a])(CCCS)(H)2 +M9W C22 C(N[5a]C[5a]N[5a])(H)3 +M9W C23 C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H){1|C<4>} +M9W C24 C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H){1|C<4>} +M9W N11 N(CCCH)(CCH)(H) +M9W N19 N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>,1|H<1>} +M9W N20 N[5a](N[5a]C[5a]C)2{2|H<1>} +M9W N21 N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>} +M9W O01 O(CCO) +M9W O14 O(CCO) +M9W O15 O(CCO) +M9W O26 O(SCO)(H) +M9W O27 O(SCO) +M9W S25 S(CC3)(OH)(O) +M9W O1 O(CCO)(H) +M9W H2 H(CCC) +M9W H3 H(CCN) +M9W H4 H(CCCN) +M9W H5 H(CCHH) +M9W H6 H(CCHH) +M9W H7 H(CCHH) +M9W H8 H(CN[5a]CH) +M9W H9 H(CN[5a]CH) +M9W H10 H(CN[5a]HH) +M9W H11 H(CN[5a]HH) +M9W H12 H(CN[5a]HH) +M9W H13 H(C[5a]C[5a]N[5a]) +M9W H14 H(C[5a]C[5a]N[5a]) +M9W H15 H(NCC) +M9W H17 H(OS) +M9W H1 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 -M9W C13 O14 DOUBLE n 1.247 0.0187 1.247 0.0187 -M9W C02 O01 DOUBLE n 1.215 0.0106 1.215 0.0106 -M9W C13 O15 SINGLE n 1.247 0.0187 1.247 0.0187 -M9W C12 C13 SINGLE n 1.539 0.0100 1.539 0.0100 -M9W O27 S25 SINGLE n 1.544 0.0200 1.544 0.0200 -M9W C02 C09 SINGLE n 1.340 0.0200 1.340 0.0200 -M9W C12 N11 SINGLE n 1.452 0.0100 1.452 0.0100 -M9W C12 C16 SINGLE n 1.532 0.0115 1.532 0.0115 -M9W C16 S25 SINGLE n 1.829 0.0200 1.829 0.0200 -M9W O26 S25 SINGLE n 1.544 0.0200 1.544 0.0200 -M9W C09 C10 DOUBLE n 1.346 0.0200 1.346 0.0200 -M9W C10 N11 SINGLE n 1.341 0.0163 1.341 0.0163 -M9W C16 C18 SINGLE n 1.552 0.0100 1.552 0.0100 -M9W C16 C17 SINGLE n 1.530 0.0110 1.530 0.0110 -M9W C18 N19 SINGLE n 1.465 0.0100 1.465 0.0100 -M9W N19 N20 SINGLE y 1.361 0.0108 1.361 0.0108 -M9W C24 N19 SINGLE y 1.352 0.0109 1.352 0.0109 -M9W N20 N21 DOUBLE y 1.350 0.0100 1.350 0.0100 -M9W C23 C24 DOUBLE y 1.359 0.0148 1.359 0.0148 -M9W C23 N21 SINGLE y 1.345 0.0106 1.345 0.0106 -M9W C22 N21 SINGLE n 1.454 0.0100 1.454 0.0100 -M9W C02 H1 SINGLE n 1.082 0.0130 0.962 0.0200 -M9W C09 H2 SINGLE n 1.082 0.0130 0.943 0.0200 -M9W C10 H3 SINGLE n 1.082 0.0130 0.942 0.0171 -M9W C12 H4 SINGLE n 1.089 0.0100 0.991 0.0200 -M9W C17 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -M9W C17 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -M9W C17 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -M9W C18 H8 SINGLE n 1.089 0.0100 0.978 0.0180 -M9W C18 H9 SINGLE n 1.089 0.0100 0.978 0.0180 -M9W C22 H10 SINGLE n 1.089 0.0100 0.971 0.0146 -M9W C22 H11 SINGLE n 1.089 0.0100 0.971 0.0146 -M9W C22 H12 SINGLE n 1.089 0.0100 0.971 0.0146 -M9W C23 H13 SINGLE n 1.082 0.0130 0.943 0.0152 -M9W C24 H14 SINGLE n 1.082 0.0130 0.945 0.0191 -M9W N11 H15 SINGLE n 1.016 0.0100 0.873 0.0200 -M9W O26 H17 SINGLE n 0.970 0.0120 0.848 0.0200 -M9W O27 H18 SINGLE n 0.970 0.0120 0.848 0.0200 -M9W S25 H19 SINGLE n 1.338 0.0100 1.225 0.0200 +M9W C13 O14 DOUBLE n 1.252 0.0173 1.252 0.0173 +M9W C02 O01 DOUBLE n 1.222 0.0149 1.222 0.0149 +M9W C13 O15 SINGLE n 1.252 0.0173 1.252 0.0173 +M9W C12 C13 SINGLE n 1.538 0.0100 1.538 0.0100 +M9W O27 S25 DOUBLE n 1.457 0.0111 1.457 0.0111 +M9W C02 C09 SINGLE n 1.482 0.0124 1.482 0.0124 +M9W C12 N11 SINGLE n 1.451 0.0103 1.451 0.0103 +M9W C12 C16 SINGLE n 1.527 0.0185 1.527 0.0185 +M9W C16 S25 SINGLE n 1.842 0.0163 1.842 0.0163 +M9W O26 S25 SINGLE n 1.540 0.0200 1.540 0.0200 +M9W C09 C10 DOUBLE n 1.353 0.0200 1.353 0.0200 +M9W C10 N11 SINGLE n 1.328 0.0162 1.328 0.0162 +M9W C16 C18 SINGLE n 1.552 0.0105 1.552 0.0105 +M9W C16 C17 SINGLE n 1.526 0.0139 1.526 0.0139 +M9W C18 N19 SINGLE n 1.459 0.0100 1.459 0.0100 +M9W N19 N20 SINGLE y 1.357 0.0100 1.357 0.0100 +M9W C24 N19 SINGLE y 1.345 0.0100 1.345 0.0100 +M9W N20 N21 DOUBLE y 1.355 0.0100 1.355 0.0100 +M9W C23 C24 DOUBLE y 1.349 0.0200 1.349 0.0200 +M9W C23 N21 SINGLE y 1.348 0.0123 1.348 0.0123 +M9W C22 N21 SINGLE n 1.457 0.0117 1.457 0.0117 +M9W C02 O1 SINGLE n 1.305 0.0165 1.305 0.0165 +M9W C09 H2 SINGLE n 1.085 0.0150 0.961 0.0200 +M9W C10 H3 SINGLE n 1.085 0.0150 0.947 0.0195 +M9W C12 H4 SINGLE n 1.092 0.0100 0.985 0.0139 +M9W C17 H5 SINGLE n 1.092 0.0100 0.975 0.0146 +M9W C17 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +M9W C17 H7 SINGLE n 1.092 0.0100 0.975 0.0146 +M9W C18 H8 SINGLE n 1.092 0.0100 0.977 0.0100 +M9W C18 H9 SINGLE n 1.092 0.0100 0.977 0.0100 +M9W C22 H10 SINGLE n 1.092 0.0100 0.965 0.0145 +M9W C22 H11 SINGLE n 1.092 0.0100 0.965 0.0145 +M9W C22 H12 SINGLE n 1.092 0.0100 0.965 0.0145 +M9W C23 H13 SINGLE n 1.085 0.0150 0.944 0.0136 +M9W C24 H14 SINGLE n 1.085 0.0150 0.944 0.0136 +M9W N11 H15 SINGLE n 1.013 0.0120 0.860 0.0100 +M9W O26 H17 SINGLE n 0.972 0.0180 0.875 0.0200 +M9W O1 H1 SINGLE n 0.966 0.0059 0.882 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,72 +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 -M9W O01 C02 C09 125.129 1.73 -M9W O01 C02 H1 118.106 1.50 -M9W C09 C02 H1 116.757 2.05 -M9W C02 C09 C10 123.659 3.00 -M9W C02 C09 H2 117.624 1.61 -M9W C10 C09 H2 118.717 1.64 -M9W C09 C10 N11 118.716 1.88 -M9W C09 C10 H3 120.717 1.50 -M9W N11 C10 H3 120.567 1.50 -M9W C13 C12 N11 110.939 1.74 -M9W C13 C12 C16 111.511 2.91 -M9W C13 C12 H4 108.169 1.50 -M9W N11 C12 C16 111.308 2.28 -M9W N11 C12 H4 108.161 1.50 -M9W C16 C12 H4 106.659 1.50 -M9W O14 C13 O15 125.548 1.50 -M9W O14 C13 C12 117.226 1.56 -M9W O15 C13 C12 117.226 1.56 -M9W C12 C16 S25 111.256 2.92 -M9W C12 C16 C18 111.094 2.85 -M9W C12 C16 C17 109.736 1.93 -M9W S25 C16 C18 111.256 2.92 -M9W S25 C16 C17 111.256 2.92 -M9W C18 C16 C17 109.120 2.23 -M9W C16 C17 H5 109.535 1.50 -M9W C16 C17 H6 109.535 1.50 -M9W C16 C17 H7 109.535 1.50 -M9W H5 C17 H6 109.433 1.50 -M9W H5 C17 H7 109.433 1.50 -M9W H6 C17 H7 109.433 1.50 -M9W C16 C18 N19 111.867 1.85 -M9W C16 C18 H8 108.286 1.50 -M9W C16 C18 H9 108.286 1.50 -M9W N19 C18 H8 108.839 1.50 -M9W N19 C18 H9 108.839 1.50 -M9W H8 C18 H9 107.991 1.50 -M9W N21 C22 H10 109.472 1.50 -M9W N21 C22 H11 109.472 1.50 -M9W N21 C22 H12 109.472 1.50 -M9W H10 C22 H11 109.466 1.50 -M9W H10 C22 H12 109.466 1.50 -M9W H11 C22 H12 109.466 1.50 -M9W C24 C23 N21 106.851 1.50 -M9W C24 C23 H13 126.132 1.50 -M9W N21 C23 H13 127.018 2.21 -M9W N19 C24 C23 106.851 1.50 -M9W N19 C24 H14 127.018 2.21 -M9W C23 C24 H14 126.132 1.50 -M9W C12 N11 C10 122.926 2.50 -M9W C12 N11 H15 119.096 1.92 -M9W C10 N11 H15 117.978 1.50 -M9W C18 N19 N20 121.091 1.60 -M9W C18 N19 C24 129.445 1.50 -M9W N20 N19 C24 109.465 1.50 -M9W N19 N20 N21 107.369 3.00 -M9W N20 N21 C23 109.465 1.50 -M9W N20 N21 C22 121.206 1.50 -M9W C23 N21 C22 129.329 1.50 -M9W S25 O26 H17 110.371 3.00 -M9W S25 O27 H18 110.371 3.00 -M9W O27 S25 C16 103.568 2.80 -M9W O27 S25 O26 105.911 3.00 -M9W O27 S25 H19 109.471 3.00 -M9W C16 S25 O26 103.568 2.80 -M9W C16 S25 H19 109.471 3.00 -M9W O26 S25 H19 109.471 3.00 +M9W O01 C02 C09 122.429 3.00 +M9W O01 C02 O1 122.223 2.18 +M9W C09 C02 O1 115.348 3.00 +M9W C02 C09 C10 120.873 3.00 +M9W C02 C09 H2 118.408 3.00 +M9W C10 C09 H2 120.719 3.00 +M9W C09 C10 N11 125.697 1.99 +M9W C09 C10 H3 117.554 3.00 +M9W N11 C10 H3 116.749 1.50 +M9W C13 C12 N11 111.439 3.00 +M9W C13 C12 C16 111.339 3.00 +M9W C13 C12 H4 108.015 1.50 +M9W N11 C12 C16 111.258 3.00 +M9W N11 C12 H4 108.138 1.50 +M9W C16 C12 H4 106.933 2.61 +M9W O14 C13 O15 125.447 1.50 +M9W O14 C13 C12 117.277 3.00 +M9W O15 C13 C12 117.277 3.00 +M9W C12 C16 S25 107.967 3.00 +M9W C12 C16 C18 110.837 3.00 +M9W C12 C16 C17 112.174 3.00 +M9W S25 C16 C18 107.967 3.00 +M9W S25 C16 C17 107.279 3.00 +M9W C18 C16 C17 110.085 2.98 +M9W C16 C17 H5 109.511 1.50 +M9W C16 C17 H6 109.511 1.50 +M9W C16 C17 H7 109.511 1.50 +M9W H5 C17 H6 109.390 2.48 +M9W H5 C17 H7 109.390 2.48 +M9W H6 C17 H7 109.390 2.48 +M9W C16 C18 N19 111.693 3.00 +M9W C16 C18 H8 108.270 1.77 +M9W C16 C18 H9 108.270 1.77 +M9W N19 C18 H8 108.899 1.50 +M9W N19 C18 H9 108.899 1.50 +M9W H8 C18 H9 107.982 1.50 +M9W N21 C22 H10 109.500 1.50 +M9W N21 C22 H11 109.500 1.50 +M9W N21 C22 H12 109.500 1.50 +M9W H10 C22 H11 109.386 2.49 +M9W H10 C22 H12 109.386 2.49 +M9W H11 C22 H12 109.386 2.49 +M9W C24 C23 N21 107.106 1.50 +M9W C24 C23 H13 125.944 1.50 +M9W N21 C23 H13 126.950 3.00 +M9W N19 C24 C23 107.106 1.50 +M9W N19 C24 H14 126.950 3.00 +M9W C23 C24 H14 125.944 1.50 +M9W C12 N11 C10 122.829 3.00 +M9W C12 N11 H15 119.181 3.00 +M9W C10 N11 H15 117.990 1.68 +M9W C18 N19 N20 121.104 3.00 +M9W C18 N19 C24 129.429 3.00 +M9W N20 N19 C24 109.467 1.76 +M9W N19 N20 N21 106.854 1.50 +M9W N20 N21 C23 109.467 1.76 +M9W N20 N21 C22 121.256 1.64 +M9W C23 N21 C22 129.278 1.50 +M9W S25 O26 H17 109.882 1.50 +M9W O27 S25 C16 106.277 1.50 +M9W O27 S25 O26 106.443 3.00 +M9W C16 S25 O26 104.014 1.76 +M9W C02 O1 H1 110.557 3.00 loop_ _chem_comp_tor.comp_id @@ -193,24 +232,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M9W sp2_sp2_1 O01 C02 C09 C10 180.000 5.0 2 -M9W const_sp2_sp2_6 C23 C24 N19 C18 180.000 5.0 2 -M9W const_10 C18 N19 N20 N21 180.000 10.0 2 -M9W const_12 N19 N20 N21 C22 180.000 10.0 2 -M9W sp3_sp3_22 H17 O26 S25 O27 180.000 10.0 3 -M9W sp3_sp3_1 H18 O27 S25 C16 180.000 10.0 3 -M9W sp2_sp2_5 C02 C09 C10 N11 180.000 5.0 2 -M9W sp2_sp2_9 C09 C10 N11 C12 180.000 5.0 2 -M9W sp2_sp3_7 C10 N11 C12 C13 0.000 10.0 6 -M9W sp2_sp3_1 O14 C13 C12 N11 0.000 10.0 6 -M9W sp3_sp3_4 C13 C12 C16 S25 180.000 10.0 3 -M9W sp3_sp3_13 C12 C16 S25 O27 180.000 10.0 3 -M9W sp3_sp3_34 C12 C16 C17 H5 180.000 10.0 3 -M9W sp3_sp3_25 C12 C16 C18 N19 180.000 10.0 3 -M9W sp2_sp3_14 N20 N19 C18 C16 -90.000 10.0 6 -M9W sp2_sp3_19 N20 N21 C22 H10 150.000 10.0 6 -M9W const_sp2_sp2_1 N21 C23 C24 N19 0.000 5.0 2 -M9W const_14 C24 C23 N21 C22 180.000 10.0 2 +M9W sp2_sp2_1 O01 C02 C09 C10 0.000 5.0 2 +M9W sp2_sp2_2 O01 C02 O1 H1 180.000 5.0 2 +M9W const_0 C23 C24 N19 C18 180.000 0.0 1 +M9W const_1 C18 N19 N20 N21 180.000 0.0 1 +M9W const_2 N19 N20 N21 C22 180.000 0.0 1 +M9W sp3_sp3_1 H17 O26 S25 O27 180.000 10.0 3 +M9W sp2_sp2_3 C02 C09 C10 N11 180.000 5.0 2 +M9W sp2_sp2_4 C09 C10 N11 C12 180.000 5.0 2 +M9W sp2_sp3_1 C10 N11 C12 C13 0.000 20.0 6 +M9W sp2_sp3_2 O14 C13 C12 N11 0.000 20.0 6 +M9W sp3_sp3_2 C13 C12 C16 S25 180.000 10.0 3 +M9W sp3_sp3_3 C12 C16 S25 O27 -60.000 10.0 3 +M9W sp3_sp3_4 C12 C16 C17 H5 180.000 10.0 3 +M9W sp3_sp3_5 C12 C16 C18 N19 180.000 10.0 3 +M9W sp2_sp3_3 N20 N19 C18 C16 -90.000 20.0 6 +M9W sp2_sp3_4 N20 N21 C22 H10 150.000 20.0 6 +M9W const_3 N21 C23 C24 N19 0.000 0.0 1 +M9W const_4 C24 C23 N21 C22 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -222,6 +261,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign M9W chir_1 C12 N11 C16 C13 positive M9W chir_2 C16 S25 C12 C18 positive +M9W chir_3 S25 O27 O26 C16 both loop_ _chem_comp_plane_atom.comp_id @@ -239,15 +279,15 @@ M9W plan-1 N20 0.020 M9W plan-1 N21 0.020 M9W plan-2 C02 0.020 M9W plan-2 C09 0.020 -M9W plan-2 H1 0.020 M9W plan-2 O01 0.020 +M9W plan-2 O1 0.020 M9W plan-3 C02 0.020 M9W plan-3 C09 0.020 M9W plan-3 C10 0.020 -M9W plan-3 H2 0.020 +M9W plan-3 H2 0.020 M9W plan-4 C09 0.020 M9W plan-4 C10 0.020 -M9W plan-4 H3 0.020 +M9W plan-4 H3 0.020 M9W plan-4 N11 0.020 M9W plan-5 C12 0.020 M9W plan-5 C13 0.020 @@ -258,25 +298,36 @@ M9W plan-6 C12 0.020 M9W plan-6 H15 0.020 M9W 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 +M9W ring-1 C23 YES +M9W ring-1 C24 YES +M9W ring-1 N19 YES +M9W ring-1 N20 YES +M9W ring-1 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 -M9W InChI InChI 1.03 InChI=1S/C11H18N4O5S/c1-11(21(19)20,8-15-6-5-14(2)13-15)9(10(17)18)12-4-3-7-16/h3-7,9,21H,8H2,1-2H3,(H3-,12,16,17,18,19,20)/p+1/t9-,11-/m0/s1 -M9W InChIKey InChI 1.03 ZRCLGZSXPUSAJR-ONGXEEELSA-O -M9W SMILES_CANONICAL CACTVS 3.385 C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C=O)C(O)=O)[SH](O)O)n1 -M9W SMILES CACTVS 3.385 C[n+]1ccn(C[C](C)([CH](NC=CC=O)C(O)=O)[SH](O)O)n1 -M9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C=O)S(O)O -M9W SMILES "OpenEye OEToolkits" 2.0.7 CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC=O)S(O)O +M9W InChI InChI 1.06 "InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1" +M9W InChIKey InChI 1.06 VVXNTAXAJHAELU-UEVFTQGLSA-O +M9W SMILES_CANONICAL CACTVS 3.385 "C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1" +M9W SMILES CACTVS 3.385 "C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1" +M9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C(=O)O)S(=O)O" +M9W SMILES "OpenEye OEToolkits" 2.0.7 "CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S(=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 -M9W acedrg 243 "dictionary generator" -M9W acedrg_database 11 "data source" -M9W rdkit 2017.03.2 "Chemoinformatics tool" -M9W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M9W acedrg 314 "dictionary generator" +M9W acedrg_database 12 "data source" +M9W rdkit 2023.03.3 "Chemoinformatics tool" +M9W servalcat 0.4.102 'optimization tool' diff --git a/m/MAZ.cif b/m/MAZ.cif index eb9803ecce..8f7f3e37ad 100644 --- a/m/MAZ.cif +++ b/m/MAZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,69 +7,99 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MAZ MAZ "FORMIC ACID 3-AMINO-BENZYL ESTER" NON-POLYMER 20 11 . -# +MAZ MAZ "FORMIC ACID 3-AMINO-BENZYL ESTER" NON-POLYMER 21 12 . + data_comp_MAZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAZ C1 C CR16 0 6.011 43.515 17.305 -MAZ C2 C CR16 0 6.095 42.442 16.434 -MAZ C3 C CR6 0 4.987 42.038 15.703 -MAZ C4 C CR16 0 3.785 42.727 15.861 -MAZ C6 C CR16 0 4.815 44.199 17.457 -MAZ C12 C CH2 0 5.071 40.873 14.759 -MAZ O13 O O2 0 4.221 39.801 15.251 -MAZ C16 C C1 0 4.695 38.948 16.165 -MAZ O18 O O 0 5.613 39.133 16.903 -MAZ N11 N NH2 0 2.492 44.490 16.885 -MAZ C5 C CR6 0 3.685 43.815 16.738 -MAZ HC1 H H 0 6.770 43.784 17.796 -MAZ HC2 H H 0 6.914 41.982 16.336 -MAZ HC4 H H 0 3.025 42.463 15.371 -MAZ HC6 H H 0 4.762 44.929 18.051 -MAZ H121 H H 0 5.998 40.561 14.688 -MAZ H122 H H 0 4.771 41.147 13.867 -MAZ H16 H H 0 4.237 38.117 16.222 -MAZ H111 H H 0 2.436 45.164 17.444 -MAZ H112 H H 0 1.791 44.245 16.419 +MAZ C1 C1 C CR16 0 -2.034 -0.969 -0.964 +MAZ C2 C2 C CR16 0 -0.707 -1.220 -0.691 +MAZ C3 C3 C CR6 0 -0.050 -0.517 0.305 +MAZ C4 C4 C CR16 0 -0.745 0.451 1.024 +MAZ C6 C6 C CR16 0 -2.724 -0.011 -0.249 +MAZ C12 C12 C CH2 0 1.398 -0.792 0.599 +MAZ O13 O13 O O 0 2.218 0.120 -0.196 +MAZ C16 C16 C C 0 3.546 0.014 -0.055 +MAZ O18 O18 O O 0 4.218 -0.722 0.630 +MAZ N11 N11 N NH2 0 -2.783 1.690 1.489 +MAZ C5 C5 C CR6 0 -2.088 0.717 0.760 +MAZ OXT OXT O OH1 0 4.102 0.907 -0.840 +MAZ HC1 HC1 H H 0 -2.474 -1.453 -1.643 +MAZ HC2 HC2 H H 0 -0.243 -1.877 -1.184 +MAZ HC4 HC4 H H 0 -0.309 0.936 1.703 +MAZ HC6 HC6 H H 0 -3.631 0.156 -0.440 +MAZ H121 H121 H H 0 1.619 -1.722 0.374 +MAZ H122 H122 H H 0 1.579 -0.659 1.555 +MAZ H111 H111 H H 0 -3.632 1.852 1.316 +MAZ H112 H112 H H 0 -2.374 2.145 2.124 +MAZ HXT HXT H H 0 4.977 0.896 -0.800 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MAZ C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +MAZ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MAZ C3 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,1|H<1>,1|N<3>} +MAZ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +MAZ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +MAZ C12 C(C[6a]C[6a]2)(OC)(H)2 +MAZ O13 O(CC[6a]HH)(COO) +MAZ C16 C(OC)(OH)(O) +MAZ O18 O(COO) +MAZ N11 N(C[6a]C[6a]2)(H)2 +MAZ C5 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,1|C<4>,1|H<1>} +MAZ OXT O(COO)(H) +MAZ HC1 H(C[6a]C[6a]2) +MAZ HC2 H(C[6a]C[6a]2) +MAZ HC4 H(C[6a]C[6a]2) +MAZ HC6 H(C[6a]C[6a]2) +MAZ H121 H(CC[6a]HO) +MAZ H122 H(CC[6a]HO) +MAZ H111 H(NC[6a]H) +MAZ H112 H(NC[6a]H) +MAZ HXT 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 -MAZ C1 C2 DOUBLE y 1.380 0.0131 1.380 0.0131 -MAZ C1 C6 SINGLE y 1.381 0.0144 1.381 0.0144 -MAZ C2 C3 SINGLE y 1.383 0.0105 1.383 0.0105 -MAZ C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 -MAZ C3 C12 SINGLE n 1.501 0.0100 1.501 0.0100 -MAZ C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 -MAZ C6 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -MAZ C12 O13 SINGLE n 1.451 0.0123 1.451 0.0123 -MAZ O13 C16 SINGLE n 1.327 0.0191 1.327 0.0191 -MAZ C16 O18 DOUBLE n 1.191 0.0100 1.191 0.0100 -MAZ N11 C5 SINGLE n 1.376 0.0195 1.376 0.0195 -MAZ C1 HC1 SINGLE n 1.082 0.0130 0.943 0.0185 -MAZ C2 HC2 SINGLE n 1.082 0.0130 0.944 0.0174 -MAZ C4 HC4 SINGLE n 1.082 0.0130 0.942 0.0139 -MAZ C6 HC6 SINGLE n 1.082 0.0130 0.943 0.0178 -MAZ C12 H121 SINGLE n 1.089 0.0100 0.980 0.0157 -MAZ C12 H122 SINGLE n 1.089 0.0100 0.980 0.0157 -MAZ C16 H16 SINGLE n 1.082 0.0130 0.950 0.0192 -MAZ N11 H111 SINGLE n 1.016 0.0100 0.877 0.0200 -MAZ N11 H112 SINGLE n 1.016 0.0100 0.877 0.0200 +MAZ C1 C2 DOUBLE y 1.379 0.0116 1.379 0.0116 +MAZ C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +MAZ C2 C3 SINGLE y 1.383 0.0121 1.383 0.0121 +MAZ C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 +MAZ C3 C12 SINGLE n 1.501 0.0104 1.501 0.0104 +MAZ C4 C5 SINGLE y 1.393 0.0100 1.393 0.0100 +MAZ C6 C5 DOUBLE y 1.396 0.0115 1.396 0.0115 +MAZ C12 O13 SINGLE n 1.458 0.0114 1.458 0.0114 +MAZ O13 C16 SINGLE n 1.333 0.0133 1.333 0.0133 +MAZ C16 O18 DOUBLE n 1.201 0.0170 1.201 0.0170 +MAZ N11 C5 SINGLE n 1.391 0.0200 1.391 0.0200 +MAZ C16 OXT SINGLE n 1.306 0.0181 1.306 0.0181 +MAZ C1 HC1 SINGLE n 1.085 0.0150 0.943 0.0184 +MAZ C2 HC2 SINGLE n 1.085 0.0150 0.944 0.0143 +MAZ C4 HC4 SINGLE n 1.085 0.0150 0.941 0.0133 +MAZ C6 HC6 SINGLE n 1.085 0.0150 0.942 0.0189 +MAZ C12 H121 SINGLE n 1.092 0.0100 0.981 0.0187 +MAZ C12 H122 SINGLE n 1.092 0.0100 0.981 0.0187 +MAZ N11 H111 SINGLE n 1.013 0.0120 0.880 0.0200 +MAZ N11 H112 SINGLE n 1.013 0.0120 0.880 0.0200 +MAZ OXT HXT SINGLE n 0.966 0.0059 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -78,37 +107,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MAZ C2 C1 C6 120.568 1.50 -MAZ C2 C1 HC1 119.812 1.50 -MAZ C6 C1 HC1 119.620 1.50 -MAZ C1 C2 C3 120.604 1.50 -MAZ C1 C2 HC2 119.709 1.50 -MAZ C3 C2 HC2 119.687 1.50 -MAZ C2 C3 C4 118.753 1.50 -MAZ C2 C3 C12 120.612 1.50 -MAZ C4 C3 C12 120.635 1.72 -MAZ C3 C4 C5 120.655 1.50 -MAZ C3 C4 HC4 120.075 1.50 -MAZ C5 C4 HC4 119.270 1.50 -MAZ C1 C6 C5 120.750 1.50 -MAZ C1 C6 HC6 119.878 1.50 -MAZ C5 C6 HC6 119.371 1.50 -MAZ C3 C12 O13 109.188 1.98 -MAZ C3 C12 H121 109.785 1.50 -MAZ C3 C12 H122 109.785 1.50 -MAZ O13 C12 H121 109.610 1.50 -MAZ O13 C12 H122 109.610 1.50 -MAZ H121 C12 H122 108.275 1.50 -MAZ C12 O13 C16 116.852 2.05 -MAZ O13 C16 O18 125.724 1.50 -MAZ O13 C16 H16 115.832 3.00 -MAZ O18 C16 H16 118.445 3.00 -MAZ C5 N11 H111 119.811 2.73 -MAZ C5 N11 H112 119.811 2.73 -MAZ H111 N11 H112 120.379 3.00 -MAZ C4 C5 C6 118.671 1.50 -MAZ C4 C5 N11 120.557 1.50 -MAZ C6 C5 N11 120.772 1.50 +MAZ C2 C1 C6 120.607 1.50 +MAZ C2 C1 HC1 119.793 1.50 +MAZ C6 C1 HC1 119.600 1.50 +MAZ C1 C2 C3 120.540 1.50 +MAZ C1 C2 HC2 119.747 1.50 +MAZ C3 C2 HC2 119.713 1.50 +MAZ C2 C3 C4 119.195 1.50 +MAZ C2 C3 C12 120.213 1.98 +MAZ C4 C3 C12 120.593 3.00 +MAZ C3 C4 C5 120.531 1.50 +MAZ C3 C4 HC4 120.198 1.50 +MAZ C5 C4 HC4 119.268 1.50 +MAZ C1 C6 C5 120.648 1.50 +MAZ C1 C6 HC6 119.924 1.50 +MAZ C5 C6 HC6 119.428 1.50 +MAZ C3 C12 O13 108.782 3.00 +MAZ C3 C12 H121 109.837 1.50 +MAZ C3 C12 H122 109.837 1.50 +MAZ O13 C12 H121 109.899 1.50 +MAZ O13 C12 H122 109.899 1.50 +MAZ H121 C12 H122 108.266 2.50 +MAZ C12 O13 C16 114.746 1.54 +MAZ O13 C16 O18 128.163 3.00 +MAZ O13 C16 OXT 110.566 3.00 +MAZ O18 C16 OXT 121.271 1.50 +MAZ C5 N11 H111 119.681 3.00 +MAZ C5 N11 H112 119.681 3.00 +MAZ H111 N11 H112 120.637 3.00 +MAZ C4 C5 C6 118.482 1.50 +MAZ C4 C5 N11 120.696 1.50 +MAZ C6 C5 N11 120.823 1.50 +MAZ C16 OXT HXT 110.382 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -119,60 +150,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MAZ const_sp2_sp2_1 C6 C1 C2 C3 0.000 5.0 2 -MAZ const_21 C2 C1 C6 C5 0.000 10.0 2 -MAZ const_sp2_sp2_6 C1 C2 C3 C12 180.000 5.0 2 -MAZ const_11 C12 C3 C4 C5 180.000 10.0 2 -MAZ sp2_sp3_2 C2 C3 C12 O13 -90.000 10.0 6 -MAZ const_14 C3 C4 C5 N11 180.000 10.0 2 -MAZ const_19 N11 C5 C6 C1 180.000 10.0 2 -MAZ sp3_sp3_1 C3 C12 O13 C16 180.000 10.0 3 -MAZ sp2_sp2_1 O18 C16 O13 C12 180.000 5.0 2 -MAZ sp2_sp2_3 C4 C5 N11 H111 180.000 5.0 2 +MAZ const_0 C6 C1 C2 C3 0.000 0.0 1 +MAZ const_1 C2 C1 C6 C5 0.000 0.0 1 +MAZ const_2 C1 C2 C3 C12 180.000 0.0 1 +MAZ const_3 C12 C3 C4 C5 180.000 0.0 1 +MAZ sp2_sp3_1 C2 C3 C12 O13 -90.000 20.0 6 +MAZ const_4 C3 C4 C5 N11 180.000 0.0 1 +MAZ const_5 N11 C5 C6 C1 180.000 0.0 1 +MAZ sp2_sp3_2 C3 C12 O13 C16 180.000 20.0 3 +MAZ sp2_sp2_1 O18 C16 O13 C12 180.000 5.0 2 +MAZ sp2_sp2_2 O13 C16 OXT HXT 180.000 5.0 2 +MAZ sp2_sp2_3 C4 C5 N11 H111 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 -MAZ plan-1 C1 0.020 -MAZ plan-1 C12 0.020 -MAZ plan-1 C2 0.020 -MAZ plan-1 C3 0.020 -MAZ plan-1 C4 0.020 -MAZ plan-1 C5 0.020 -MAZ plan-1 C6 0.020 -MAZ plan-1 HC1 0.020 -MAZ plan-1 HC2 0.020 -MAZ plan-1 HC4 0.020 -MAZ plan-1 HC6 0.020 -MAZ plan-1 N11 0.020 -MAZ plan-2 C16 0.020 -MAZ plan-2 H16 0.020 -MAZ plan-2 O13 0.020 -MAZ plan-2 O18 0.020 -MAZ plan-3 C5 0.020 -MAZ plan-3 H111 0.020 -MAZ plan-3 H112 0.020 -MAZ plan-3 N11 0.020 +MAZ plan-1 C1 0.020 +MAZ plan-1 C12 0.020 +MAZ plan-1 C2 0.020 +MAZ plan-1 C3 0.020 +MAZ plan-1 C4 0.020 +MAZ plan-1 C5 0.020 +MAZ plan-1 C6 0.020 +MAZ plan-1 HC1 0.020 +MAZ plan-1 HC2 0.020 +MAZ plan-1 HC4 0.020 +MAZ plan-1 HC6 0.020 +MAZ plan-1 N11 0.020 +MAZ plan-2 C16 0.020 +MAZ plan-2 O13 0.020 +MAZ plan-2 O18 0.020 +MAZ plan-2 OXT 0.020 +MAZ plan-3 C5 0.020 +MAZ plan-3 H111 0.020 +MAZ plan-3 H112 0.020 +MAZ 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 +MAZ ring-1 C1 YES +MAZ ring-1 C2 YES +MAZ ring-1 C3 YES +MAZ ring-1 C4 YES +MAZ ring-1 C6 YES +MAZ 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 -MAZ SMILES ACDLabs 10.04 O=COCc1cc(N)ccc1 -MAZ SMILES_CANONICAL CACTVS 3.341 Nc1cccc(COC=O)c1 -MAZ SMILES CACTVS 3.341 Nc1cccc(COC=O)c1 -MAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N)COC=O -MAZ SMILES "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N)COC=O -MAZ InChI InChI 1.03 InChI=1S/C8H9NO2/c9-8-3-1-2-7(4-8)5-11-6-10/h1-4,6H,5,9H2 -MAZ InChIKey InChI 1.03 HQSVUDJPQLTFFW-UHFFFAOYSA-N +MAZ SMILES ACDLabs 10.04 "O=COCc1cc(N)ccc1" +MAZ InChI InChI 1.06 "InChI=1S/C8H9NO3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5,9H2,(H,10,11)" +MAZ InChIKey InChI 1.06 CWAAZOLITXUAMV-UHFFFAOYSA-N +MAZ SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(COC(O)=O)c1" +MAZ SMILES CACTVS 3.385 "Nc1cccc(COC(O)=O)c1" +MAZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N)COC(=O)O" +MAZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N)COC(=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 -MAZ acedrg 243 "dictionary generator" -MAZ acedrg_database 11 "data source" -MAZ rdkit 2017.03.2 "Chemoinformatics tool" -MAZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MAZ acedrg 314 "dictionary generator" +MAZ acedrg_database 12 "data source" +MAZ rdkit 2023.03.3 "Chemoinformatics tool" +MAZ servalcat 0.4.102 'optimization tool' diff --git a/n/NEH.cif b/n/NEH.cif index ef71873ff3..43312a1475 100644 --- a/n/NEH.cif +++ b/n/NEH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,62 +7,65 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NEH NEH ETHANAMINE NON-POLYMER 10 3 . -# +NEH NEH ETHANAMINE NON-POLYMER 10 3 . + data_comp_NEH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NEH N N N32 0 -2.134 -3.104 -2.317 -NEH CA C CH2 0 -1.913 -4.109 -1.280 -NEH CB C CH3 0 -1.729 -5.474 -1.852 -NEH H H H 0 -2.245 -2.310 -1.951 -NEH HN1 H H 0 -2.861 -3.297 -2.777 -NEH HA2 H H 0 -2.681 -4.116 -0.670 -NEH HA3 H H 0 -1.116 -3.866 -0.763 -NEH HB1 H H 0 -0.865 -5.833 -1.572 -NEH HB2 H H 0 -1.759 -5.428 -2.826 -NEH HB3 H H 0 -2.441 -6.061 -1.534 +NEH N N N N32 0 1.252 -0.161 -0.633 +NEH CA CA C CH2 0 0.175 -0.323 0.347 +NEH CB CB C CH3 0 -1.096 0.355 -0.052 +NEH H H H H 0 2.005 -0.478 -0.302 +NEH H2 H2 H H 0 1.080 -0.616 -1.370 +NEH HA2 HA2 H H 0 0.475 0.041 1.207 +NEH HA3 HA3 H H 0 0.002 -1.281 0.468 +NEH HB1 HB1 H H 0 -1.773 0.214 0.637 +NEH HB2 HB2 H H 0 -1.414 -0.015 -0.897 +NEH HB3 HB3 H H 0 -0.937 1.312 -0.158 + loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -NEH N N(CCHH)(H)2 -NEH CA C(CH3)(NHH)(H)2 -NEH CB C(CHHN)(H)3 -NEH H H(NCH) -NEH HN1 H(NCH) -NEH HA2 H(CCHN) -NEH HA3 H(CCHN) -NEH HB1 H(CCHH) -NEH HB2 H(CCHH) -NEH HB3 H(CCHH) +NEH N N(CCHH)(H)2 +NEH CA C(CH3)(NHH)(H)2 +NEH CB C(CHHN)(H)3 +NEH H H(NCH) +NEH H2 H(NCH) +NEH HA2 H(CCHN) +NEH HA3 H(CCHN) +NEH HB1 H(CCHH) +NEH HB2 H(CCHH) +NEH 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 -NEH N CA SINGLE n 1.461 0.0200 1.461 0.0200 -NEH CA CB SINGLE n 1.491 0.0200 1.491 0.0200 -NEH N H SINGLE n 1.036 0.0160 0.881 0.0200 -NEH N HN1 SINGLE n 1.036 0.0160 0.881 0.0200 -NEH CA HA2 SINGLE n 1.089 0.0100 0.981 0.0171 -NEH CA HA3 SINGLE n 1.089 0.0100 0.981 0.0171 -NEH CB HB1 SINGLE n 1.089 0.0100 0.976 0.0140 -NEH CB HB2 SINGLE n 1.089 0.0100 0.976 0.0140 -NEH CB HB3 SINGLE n 1.089 0.0100 0.976 0.0140 +NEH N CA SINGLE n 1.461 0.0200 1.461 0.0200 +NEH CA CB SINGLE n 1.491 0.0200 1.491 0.0200 +NEH N H SINGLE n 1.018 0.0520 0.881 0.0200 +NEH N H2 SINGLE n 1.018 0.0520 0.881 0.0200 +NEH CA HA2 SINGLE n 1.092 0.0100 0.981 0.0171 +NEH CA HA3 SINGLE n 1.092 0.0100 0.981 0.0171 +NEH CB HB1 SINGLE n 1.092 0.0100 0.976 0.0140 +NEH CB HB2 SINGLE n 1.092 0.0100 0.976 0.0140 +NEH CB HB3 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -71,21 +73,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NEH CA N H 110.167 3.00 -NEH CA N HN1 110.167 3.00 -NEH H N HN1 108.079 3.00 -NEH N CA CB 111.845 3.00 -NEH N CA HA2 108.845 2.88 -NEH N CA HA3 108.845 2.88 -NEH CB CA HA2 109.092 1.50 -NEH CB CA HA3 109.092 1.50 -NEH HA2 CA HA3 108.003 1.50 -NEH CA CB HB1 109.717 1.50 -NEH CA CB HB2 109.717 1.50 -NEH CA CB HB3 109.717 1.50 -NEH HB1 CB HB2 109.405 1.50 -NEH HB1 CB HB3 109.405 1.50 -NEH HB2 CB HB3 109.405 1.50 +NEH CA N H 110.167 3.00 +NEH CA N H2 110.167 3.00 +NEH H N H2 108.079 3.00 +NEH N CA CB 111.845 3.00 +NEH N CA HA2 108.845 2.88 +NEH N CA HA3 108.845 2.88 +NEH CB CA HA2 109.092 1.50 +NEH CB CA HA3 109.092 1.50 +NEH HA2 CA HA3 108.003 1.50 +NEH CA CB HB1 109.717 1.50 +NEH CA CB HB2 109.717 1.50 +NEH CA CB HB3 109.717 1.50 +NEH HB1 CB HB2 109.405 1.50 +NEH HB1 CB HB3 109.405 1.50 +NEH HB2 CB HB3 109.405 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,27 +99,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NEH sp3_sp3_1 CB CA N H 180.000 10.0 3 -NEH sp3_sp3_7 N CA CB HB1 180.000 10.0 3 +NEH sp3_sp3_1 CB CA N H 180.000 10.0 3 +NEH sp3_sp3_2 N CA CB HB1 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 -NEH SMILES ACDLabs 10.04 NCC -NEH SMILES_CANONICAL CACTVS 3.341 CCN -NEH SMILES CACTVS 3.341 CCN -NEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN -NEH SMILES "OpenEye OEToolkits" 1.5.0 CCN -NEH InChI InChI 1.03 "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3" -NEH InChIKey InChI 1.03 QUSNBJAOOMFDIB-UHFFFAOYSA-N +NEH SMILES ACDLabs 10.04 NCC +NEH SMILES_CANONICAL CACTVS 3.341 CCN +NEH SMILES CACTVS 3.341 CCN +NEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN +NEH SMILES "OpenEye OEToolkits" 1.5.0 CCN +NEH InChI InChI 1.03 InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 +NEH InChIKey InChI 1.03 QUSNBJAOOMFDIB-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 -NEH acedrg 275 "dictionary generator" -NEH acedrg_database 12 "data source" -NEH rdkit 2019.09.1 "Chemoinformatics tool" -NEH refmac5 5.8.0405 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NEH acedrg 314 "dictionary generator" +NEH acedrg_database 12 "data source" +NEH rdkit 2023.03.3 "Chemoinformatics tool" +NEH servalcat 0.4.102 'optimization tool' diff --git a/o/O0B.cif b/o/O0B.cif index caf7b4510c..aaf31098fb 100644 --- a/o/O0B.cif +++ b/o/O0B.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O0B O0B (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal NON-POLYMER 21 11 . +O0B O0B "(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal" peptide 22 12 . data_comp_O0B loop_ @@ -20,58 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O0B C4 C4 C CT 0 -17.646 -6.279 -12.611 -O0B CA C5 C CH1 0 -15.065 -4.963 -11.384 -O0B C C6 C C1 0 -13.661 -4.829 -10.766 -O0B N N1 N NT2 0 -15.577 -3.634 -11.724 -O0B C3 C3 C CH2 0 -16.367 -5.957 -13.382 -O0B C1 C1 C CH3 0 -14.616 -7.341 -12.159 -O0B C2 C2 C CH1 0 -15.046 -5.940 -12.588 -O0B F1 F1 F F 0 -18.653 -6.597 -13.420 -O0B F2 F2 F F 0 -18.078 -5.253 -11.881 -O0B F3 F3 F F 0 -17.519 -7.303 -11.771 -O0B O O1 O O 0 -13.483 -5.078 -9.615 -O0B HA H7 H H 0 -15.659 -5.349 -10.692 -O0B H1 H11 H H 0 -12.938 -4.547 -11.309 -O0B H2 H10 H H 0 -15.316 -3.399 -12.556 -O0B H H8 H H 0 -16.479 -3.633 -11.703 -O0B H6 H6 H H 0 -16.474 -5.078 -13.804 -O0B H5 H5 H H 0 -16.273 -6.610 -14.108 -O0B H13 H3 H H 0 -14.931 -7.520 -11.256 -O0B H11 H1 H H 0 -13.645 -7.401 -12.177 -O0B H12 H2 H H 0 -14.988 -8.004 -12.767 -O0B H4 H4 H H 0 -14.350 -5.610 -13.208 +O0B C4 C4 C CT 0 -2.371 -0.794 0.135 +O0B CA C5 C CH1 0 1.171 -0.196 -0.361 +O0B C C6 C C 0 2.444 0.118 0.453 +O0B N N1 N NT3 1 1.007 -1.689 -0.380 +O0B C3 C3 C CH2 0 -1.410 0.162 -0.591 +O0B C1 C1 C CH3 0 0.091 2.072 0.214 +O0B C2 C2 C CH1 0 -0.089 0.541 0.180 +O0B F1 F1 F F 0 -3.439 -1.079 -0.594 +O0B F2 F2 F F 0 -1.820 -1.960 0.441 +O0B F3 F3 F F 0 -2.832 -0.298 1.274 +O0B O O1 O O 0 2.536 -0.378 1.602 +O0B OXT OXT O OC -1 3.302 0.849 -0.092 +O0B HA HA H H 0 1.319 0.098 -1.282 +O0B H2 H2 H H 0 1.799 -2.080 -0.562 +O0B H H H H 0 0.442 -1.955 -1.031 +O0B H3 H3 H H 0 0.715 -2.001 0.415 +O0B H6 H6 H H 0 -1.905 0.981 -0.800 +O0B H5 H5 H H 0 -1.170 -0.243 -1.449 +O0B H13 H13 H H 0 0.844 2.308 0.781 +O0B H11 H11 H H 0 -0.712 2.489 0.571 +O0B H12 H12 H H 0 0.251 2.404 -0.686 +O0B H4 H4 H H 0 -0.203 0.252 1.108 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O0B C4 C(CCHH)(F)3 +O0B CA C(CCCH)(NH3)(COO)(H) +O0B C C(CCHN)(O)2 +O0B N N(CCCH)(H)3 +O0B C3 C(CCCH)(CF3)(H)2 +O0B C1 C(CCCH)(H)3 +O0B C2 C(CCHH)(CCHN)(CH3)(H) +O0B F1 F(CCFF) +O0B F2 F(CCFF) +O0B F3 F(CCFF) +O0B O O(CCO) +O0B OXT O(CCO) +O0B HA H(CCCN) +O0B H2 H(NCHH) +O0B H H(NCHH) +O0B H3 H(NCHH) +O0B H6 H(CCCH) +O0B H5 H(CCCH) +O0B H13 H(CCHH) +O0B H11 H(CCHH) +O0B H12 H(CCHH) +O0B H4 H(CC3) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O0B C4 F1 SINGLE n 1.331 0.0122 1.331 0.0122 -O0B C4 C3 SINGLE n 1.511 0.0200 1.511 0.0200 -O0B C3 C2 SINGLE n 1.533 0.0103 1.533 0.0103 -O0B C4 F3 SINGLE n 1.331 0.0122 1.331 0.0122 -O0B C4 F2 SINGLE n 1.331 0.0122 1.331 0.0122 -O0B C1 C2 SINGLE n 1.521 0.0135 1.521 0.0135 -O0B CA C2 SINGLE n 1.545 0.0114 1.545 0.0114 -O0B CA N SINGLE n 1.463 0.0141 1.463 0.0141 -O0B CA C SINGLE n 1.539 0.0100 1.539 0.0100 -O0B C O DOUBLE n 1.191 0.0200 1.191 0.0200 -O0B CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -O0B C H1 SINGLE n 1.082 0.0130 0.947 0.0200 -O0B N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -O0B N H SINGLE n 1.036 0.0160 0.902 0.0200 -O0B C3 H6 SINGLE n 1.089 0.0100 0.981 0.0160 -O0B C3 H5 SINGLE n 1.089 0.0100 0.981 0.0160 -O0B C1 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -O0B C1 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -O0B C1 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -O0B C2 H4 SINGLE n 1.089 0.0100 0.989 0.0175 +O0B C4 F1 SINGLE n 1.325 0.0144 1.325 0.0144 +O0B C4 C3 SINGLE n 1.529 0.0200 1.529 0.0200 +O0B C3 C2 SINGLE n 1.529 0.0200 1.529 0.0200 +O0B C4 F3 SINGLE n 1.325 0.0144 1.325 0.0144 +O0B C4 F2 SINGLE n 1.325 0.0144 1.325 0.0144 +O0B C1 C2 SINGLE n 1.529 0.0119 1.529 0.0119 +O0B CA C2 SINGLE n 1.540 0.0102 1.540 0.0102 +O0B CA N SINGLE n 1.495 0.0100 1.495 0.0100 +O0B CA C SINGLE n 1.538 0.0100 1.538 0.0100 +O0B C O DOUBLE n 1.251 0.0183 1.251 0.0183 +O0B C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +O0B CA HA SINGLE n 1.092 0.0100 0.977 0.0200 +O0B N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +O0B N H SINGLE n 1.018 0.0520 0.902 0.0102 +O0B N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +O0B C3 H6 SINGLE n 1.092 0.0100 0.979 0.0127 +O0B C3 H5 SINGLE n 1.092 0.0100 0.979 0.0127 +O0B C1 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +O0B C1 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +O0B C1 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +O0B C2 H4 SINGLE n 1.092 0.0100 0.978 0.0189 loop_ _chem_comp_angle.comp_id @@ -80,42 +109,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O0B F1 C4 C3 112.804 1.50 -O0B F1 C4 F3 106.361 1.50 -O0B F1 C4 F2 106.361 1.50 -O0B C3 C4 F3 112.804 1.50 -O0B C3 C4 F2 112.804 1.50 -O0B F3 C4 F2 106.361 1.50 -O0B C2 CA N 111.883 2.59 -O0B C2 CA C 111.299 1.50 -O0B C2 CA HA 107.847 1.50 -O0B N CA C 112.134 2.59 -O0B N CA HA 108.372 1.54 -O0B C CA HA 108.186 1.50 -O0B CA C O 120.289 1.60 -O0B CA C H1 119.547 2.53 -O0B O C H1 120.163 1.50 -O0B CA N H2 109.453 3.00 -O0B CA N H 109.453 3.00 -O0B H2 N H 107.559 3.00 -O0B C4 C3 C2 113.967 1.67 -O0B C4 C3 H6 109.125 1.50 -O0B C4 C3 H5 109.125 1.50 -O0B C2 C3 H6 108.471 1.50 -O0B C2 C3 H5 108.471 1.50 -O0B H6 C3 H5 107.715 1.50 -O0B C2 C1 H13 109.662 1.50 -O0B C2 C1 H11 109.662 1.50 -O0B C2 C1 H12 109.662 1.50 -O0B H13 C1 H11 109.411 1.50 -O0B H13 C1 H12 109.411 1.50 -O0B H11 C1 H12 109.411 1.50 -O0B C3 C2 C1 111.118 1.50 -O0B C3 C2 CA 111.439 1.50 -O0B C3 C2 H4 107.675 1.50 -O0B C1 C2 CA 111.173 1.50 -O0B C1 C2 H4 107.601 1.50 -O0B CA C2 H4 107.639 1.50 +O0B F1 C4 C3 112.997 2.65 +O0B F1 C4 F3 105.990 1.50 +O0B F1 C4 F2 105.990 1.50 +O0B C3 C4 F3 112.997 2.65 +O0B C3 C4 F2 112.997 2.65 +O0B F3 C4 F2 105.990 1.50 +O0B C2 CA N 110.837 1.50 +O0B C2 CA C 111.703 1.50 +O0B C2 CA HA 108.373 1.50 +O0B N CA C 108.738 1.50 +O0B N CA HA 108.328 1.50 +O0B C CA HA 108.550 1.50 +O0B CA C O 117.155 1.50 +O0B CA C OXT 117.155 1.50 +O0B O C OXT 125.690 1.50 +O0B CA N H2 109.990 2.80 +O0B CA N H 109.990 2.80 +O0B CA N H3 109.990 2.80 +O0B H2 N H 109.032 3.00 +O0B H2 N H3 109.032 3.00 +O0B H N H3 109.032 3.00 +O0B C4 C3 C2 114.088 3.00 +O0B C4 C3 H6 108.618 1.50 +O0B C4 C3 H5 108.618 1.50 +O0B C2 C3 H6 108.447 1.50 +O0B C2 C3 H5 108.447 1.50 +O0B H6 C3 H5 107.693 2.03 +O0B C2 C1 H13 109.633 1.50 +O0B C2 C1 H11 109.633 1.50 +O0B C2 C1 H12 109.633 1.50 +O0B H13 C1 H11 109.390 1.50 +O0B H13 C1 H12 109.390 1.50 +O0B H11 C1 H12 109.390 1.50 +O0B C3 C2 C1 111.084 3.00 +O0B C3 C2 CA 111.584 1.50 +O0B C3 C2 H4 107.672 1.76 +O0B C1 C2 CA 110.951 1.50 +O0B C1 C2 H4 107.597 1.50 +O0B CA C2 H4 107.422 1.50 loop_ _chem_comp_tor.comp_id @@ -127,12 +159,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O0B sp3_sp3_1 C2 C3 C4 F1 180.000 10.0 3 -O0B sp2_sp3_1 O C CA C2 0.000 10.0 6 -O0B sp3_sp3_37 C2 CA N H2 180.000 10.0 3 -O0B sp3_sp3_28 C3 C2 CA N 180.000 10.0 3 -O0B sp3_sp3_10 C1 C2 C3 C4 180.000 10.0 3 -O0B sp3_sp3_19 H13 C1 C2 C3 180.000 10.0 3 +O0B sp3_sp3_1 C2 C3 C4 F1 180.000 10.0 3 +O0B sp2_sp3_1 O C CA C2 0.000 20.0 6 +O0B sp3_sp3_2 C2 CA N H2 180.000 10.0 3 +O0B sp3_sp3_3 C3 C2 CA N 180.000 10.0 3 +O0B sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +O0B sp3_sp3_5 H13 C1 C2 C3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -142,19 +174,19 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O0B chir_1 C4 F1 F3 F2 both -O0B chir_2 CA N C C2 positive -O0B chir_3 C2 CA C3 C1 positive +O0B chir_1 CA N C C2 positive +O0B chir_2 C2 CA C3 C1 positive +O0B chir_3 C4 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 -O0B plan-1 CA 0.020 -O0B plan-1 C 0.020 -O0B plan-1 H1 0.020 -O0B plan-1 O 0.020 +O0B plan-1 C 0.020 +O0B plan-1 CA 0.020 +O0B plan-1 O 0.020 +O0B plan-1 OXT 0.020 loop_ _pdbx_chem_comp_descriptor.comp_id @@ -162,19 +194,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O0B InChI InChI 1.03 InChI=1S/C6H10F3NO/c1-4(5(10)3-11)2-6(7,8)9/h3-5H,2,10H2,1H3/t4-,5+/m0/s1 -O0B InChIKey InChI 1.03 LTCCWCHCWMGFFS-CRCLSJGQSA-N -O0B SMILES_CANONICAL CACTVS 3.385 C[C@@H](CC(F)(F)F)[C@H](N)C=O -O0B SMILES CACTVS 3.385 C[CH](CC(F)(F)F)[CH](N)C=O -O0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](CC(F)(F)F)[C@@H](C=O)N -O0B SMILES "OpenEye OEToolkits" 2.0.7 CC(CC(F)(F)F)C(C=O)N +O0B InChI InChI 1.06 "InChI=1S/C6H10F3NO2/c1-3(2-6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3-,4-/m0/s1" +O0B InChIKey InChI 1.06 IISHLMOFSAYIEX-IMJSIDKUSA-N +O0B SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CC(F)(F)F)[C@H](N)C(O)=O" +O0B SMILES CACTVS 3.385 "C[CH](CC(F)(F)F)[CH](N)C(O)=O" +O0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CC(F)(F)F)[C@@H](C(=O)O)N" +O0B SMILES "OpenEye OEToolkits" 2.0.7 "CC(CC(F)(F)F)C(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 -O0B acedrg 243 "dictionary generator" -O0B acedrg_database 11 "data source" -O0B rdkit 2017.03.2 "Chemoinformatics tool" -O0B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O0B acedrg 314 "dictionary generator" +O0B acedrg_database 12 "data source" +O0B rdkit 2023.03.3 "Chemoinformatics tool" +O0B servalcat 0.4.102 'optimization tool' diff --git a/o/O4Q.cif b/o/O4Q.cif index 3d42c7187f..437bfde42e 100644 --- a/o/O4Q.cif +++ b/o/O4Q.cif @@ -7,56 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O4Q O4Q (~{E})-4-chloranyl-3-methyl-but-3-enal NON-POLYMER 14 7 . +O4Q O4Q "(~{E})-4-chloranyl-3-methyl-but-3-enal" NON-POLYMER 14 8 . data_comp_O4Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O4Q C24 C C1 0 -30.359 -7.602 -39.492 -O4Q C26 C C 0 -31.537 -5.368 -39.542 -O4Q C28 C C1 0 -32.665 -5.576 -38.883 -O4Q C25 C CH2 0 -30.938 -6.482 -40.351 -O4Q C27 C CH3 0 -30.750 -4.080 -39.570 -O4Q O30 O O 0 -29.417 -7.441 -38.774 -O4Q CL1 CL CL 0 -33.454 -4.383 -37.922 -O4Q H1 H H 0 -30.802 -8.440 -39.567 -O4Q H281 H H 0 -33.063 -6.433 -38.944 -O4Q H251 H H 0 -31.632 -6.851 -40.931 -O4Q H252 H H 0 -30.232 -6.117 -40.919 -O4Q H272 H H 0 -31.189 -3.407 -39.028 -O4Q H271 H H 0 -30.685 -3.762 -40.485 -O4Q H273 H H 0 -29.858 -4.240 -39.222 +O4Q C24 C1 C C 0 1.623 0.805 1.030 +O4Q C26 C2 C C 0 -0.370 -0.026 -0.284 +O4Q C28 C3 C C1 0 -1.501 0.667 -0.166 +O4Q C25 C4 C CH2 0 0.961 0.682 -0.338 +O4Q C27 C5 C CH3 0 -0.367 -1.533 -0.357 +O4Q O30 O1 O O 0 2.231 -0.189 1.481 +O4Q CL1 CL1 CL CL 0 -3.077 -0.029 -0.096 +O4Q OXT OXT O OC -1 1.527 1.895 1.635 +O4Q H281 H281 H H 0 -1.490 1.617 -0.112 +O4Q H251 H251 H H 0 0.835 1.580 -0.703 +O4Q H252 H252 H H 0 1.565 0.198 -0.934 +O4Q H272 H272 H H 0 0.543 -1.869 -0.355 +O4Q H271 H271 H H 0 -0.811 -1.817 -1.171 +O4Q H273 H273 H H 0 -0.842 -1.894 0.407 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O4Q C24 C(CCHH)(O)2 +O4Q C26 C(CCHH)(CClH)(CH3) +O4Q C28 C(CCC)(Cl)(H) +O4Q C25 C(CCC)(COO)(H)2 +O4Q C27 C(CCC)(H)3 +O4Q O30 O(CCO) +O4Q CL1 Cl(CCH) +O4Q OXT O(CCO) +O4Q H281 H(CClC) +O4Q H251 H(CCCH) +O4Q H252 H(CCCH) +O4Q H272 H(CCHH) +O4Q H271 H(CCHH) +O4Q 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 -O4Q C26 C25 SINGLE n 1.500 0.0100 1.500 0.0100 -O4Q C24 C25 SINGLE n 1.526 0.0198 1.526 0.0198 -O4Q C26 C28 DOUBLE n 1.317 0.0148 1.317 0.0148 -O4Q C26 C27 SINGLE n 1.506 0.0116 1.506 0.0116 -O4Q C24 O30 DOUBLE n 1.195 0.0200 1.195 0.0200 -O4Q C28 CL1 SINGLE n 1.721 0.0151 1.721 0.0151 -O4Q C24 H1 SINGLE n 1.082 0.0130 0.950 0.0200 -O4Q C28 H281 SINGLE n 1.082 0.0130 0.947 0.0102 -O4Q C25 H251 SINGLE n 1.089 0.0100 0.976 0.0200 -O4Q C25 H252 SINGLE n 1.089 0.0100 0.976 0.0200 -O4Q C27 H272 SINGLE n 1.089 0.0100 0.971 0.0140 -O4Q C27 H271 SINGLE n 1.089 0.0100 0.971 0.0140 -O4Q C27 H273 SINGLE n 1.089 0.0100 0.971 0.0140 +O4Q C26 C25 SINGLE n 1.500 0.0120 1.500 0.0120 +O4Q C24 C25 SINGLE n 1.524 0.0124 1.524 0.0124 +O4Q C26 C28 DOUBLE n 1.324 0.0116 1.324 0.0116 +O4Q C26 C27 SINGLE n 1.499 0.0136 1.499 0.0136 +O4Q C24 O30 DOUBLE n 1.250 0.0156 1.250 0.0156 +O4Q C28 CL1 SINGLE n 1.720 0.0168 1.720 0.0168 +O4Q C24 OXT SINGLE n 1.250 0.0156 1.250 0.0156 +O4Q C28 H281 SINGLE n 1.085 0.0150 0.949 0.0200 +O4Q C25 H251 SINGLE n 1.092 0.0100 0.975 0.0189 +O4Q C25 H252 SINGLE n 1.092 0.0100 0.975 0.0189 +O4Q C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +O4Q C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +O4Q C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -65,27 +85,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O4Q C25 C24 O30 122.573 1.72 -O4Q C25 C24 H1 115.198 1.50 -O4Q O30 C24 H1 122.229 1.50 -O4Q C25 C26 C28 122.181 3.00 -O4Q C25 C26 C27 115.638 2.45 -O4Q C28 C26 C27 122.181 3.00 -O4Q C26 C28 CL1 121.074 3.00 -O4Q C26 C28 H281 119.306 2.19 -O4Q CL1 C28 H281 119.620 2.07 -O4Q C26 C25 C24 111.575 3.00 -O4Q C26 C25 H251 108.142 1.50 -O4Q C26 C25 H252 108.142 1.50 -O4Q C24 C25 H251 108.731 1.50 -O4Q C24 C25 H252 108.731 1.50 -O4Q H251 C25 H252 107.635 1.72 -O4Q C26 C27 H272 109.483 1.50 -O4Q C26 C27 H271 109.483 1.50 -O4Q C26 C27 H273 109.483 1.50 -O4Q H272 C27 H271 109.342 1.50 -O4Q H272 C27 H273 109.342 1.50 -O4Q H271 C27 H273 109.342 1.50 +O4Q C25 C24 O30 118.100 1.82 +O4Q C25 C24 OXT 118.100 1.82 +O4Q O30 C24 OXT 123.799 1.82 +O4Q C25 C26 C28 121.176 3.00 +O4Q C25 C26 C27 116.527 2.29 +O4Q C28 C26 C27 122.298 3.00 +O4Q C26 C28 CL1 121.546 3.00 +O4Q C26 C28 H281 121.252 3.00 +O4Q CL1 C28 H281 117.202 3.00 +O4Q C26 C25 C24 110.957 3.00 +O4Q C26 C25 H251 108.544 1.50 +O4Q C26 C25 H252 108.544 1.50 +O4Q C24 C25 H251 108.135 1.50 +O4Q C24 C25 H252 108.135 1.50 +O4Q H251 C25 H252 107.806 1.50 +O4Q C26 C27 H272 109.449 1.50 +O4Q C26 C27 H271 109.449 1.50 +O4Q C26 C27 H273 109.449 1.50 +O4Q H272 C27 H271 109.310 2.16 +O4Q H272 C27 H273 109.310 2.16 +O4Q H271 C27 H273 109.310 2.16 loop_ _chem_comp_tor.comp_id @@ -97,27 +117,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O4Q sp2_sp3_8 O30 C24 C25 C26 120.000 10.0 6 -O4Q sp2_sp2_1 C25 C26 C28 CL1 180.000 5.0 2 -O4Q sp2_sp3_2 C28 C26 C25 C24 120.000 10.0 6 -O4Q sp2_sp3_13 C25 C26 C27 H272 0.000 10.0 6 +O4Q sp2_sp3_1 O30 C24 C25 C26 120.000 20.0 6 +O4Q sp2_sp2_1 C25 C26 C28 CL1 180.000 5.0 2 +O4Q sp2_sp3_2 C28 C26 C25 C24 120.000 20.0 6 +O4Q sp2_sp3_3 C25 C26 C27 H272 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 -O4Q plan-1 C24 0.020 -O4Q plan-1 C25 0.020 -O4Q plan-1 H1 0.020 -O4Q plan-1 O30 0.020 -O4Q plan-2 C25 0.020 -O4Q plan-2 C26 0.020 -O4Q plan-2 C27 0.020 -O4Q plan-2 C28 0.020 -O4Q plan-3 C26 0.020 -O4Q plan-3 C28 0.020 -O4Q plan-3 CL1 0.020 +O4Q plan-1 C24 0.020 +O4Q plan-1 C25 0.020 +O4Q plan-1 O30 0.020 +O4Q plan-1 OXT 0.020 +O4Q plan-2 C25 0.020 +O4Q plan-2 C26 0.020 +O4Q plan-2 C27 0.020 +O4Q plan-2 C28 0.020 +O4Q plan-3 C26 0.020 +O4Q plan-3 C28 0.020 +O4Q plan-3 CL1 0.020 O4Q plan-3 H281 0.020 loop_ @@ -126,19 +146,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O4Q InChI InChI 1.03 InChI=1S/C5H7ClO/c1-5(4-6)2-3-7/h3-4H,2H2,1H3/b5-4+ -O4Q InChIKey InChI 1.03 WISSPHPODCILOI-SNAWJCMRSA-N -O4Q SMILES_CANONICAL CACTVS 3.385 CC(/CC=O)=C\Cl -O4Q SMILES CACTVS 3.385 CC(CC=O)=CCl -O4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C/C(=C\Cl)/CC=O -O4Q SMILES "OpenEye OEToolkits" 2.0.7 CC(=CCl)CC=O +O4Q InChI InChI 1.06 "InChI=1S/C5H7ClO2/c1-4(3-6)2-5(7)8/h3H,2H2,1H3,(H,7,8)/b4-3+" +O4Q InChIKey InChI 1.06 YPLVUIMDZKTOMU-ONEGZZNKSA-N +O4Q SMILES_CANONICAL CACTVS 3.385 "CC(/CC(O)=O)=C\Cl" +O4Q SMILES CACTVS 3.385 "CC(CC(O)=O)=CCl" +O4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C\Cl)/CC(=O)O" +O4Q SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCl)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 -O4Q acedrg 243 "dictionary generator" -O4Q acedrg_database 11 "data source" -O4Q rdkit 2017.03.2 "Chemoinformatics tool" -O4Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O4Q acedrg 314 "dictionary generator" +O4Q acedrg_database 12 "data source" +O4Q rdkit 2023.03.3 "Chemoinformatics tool" +O4Q servalcat 0.4.102 'optimization tool' diff --git a/o/O6H.cif b/o/O6H.cif index 9c538770f0..5b0e0ec658 100644 --- a/o/O6H.cif +++ b/o/O6H.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O6H O6H 2,4,6-trimethyl-L-phenylalanine NON-POLYMER 31 14 . +O6H O6H 2,4,6-trimethyl-L-phenylalanine peptide 32 15 . data_comp_O6H loop_ @@ -20,79 +20,118 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O6H N N N NT2 0 -2.362 -2.963 1.363 -O6H CA CA C CH1 0 -3.028 -3.888 2.285 -O6H C C C C1 0 -4.212 -4.609 1.614 -O6H O O O O 0 -4.243 -5.798 1.564 -O6H CG CG C CR6 0 -2.445 -2.703 4.481 -O6H CB CB C CH2 0 -3.540 -3.159 3.538 -O6H CD1 CD1 C CR6 0 -1.871 -3.616 5.396 -O6H CF1 CF1 C CH3 0 -2.311 -5.072 5.488 -O6H CD2 CD2 C CR6 0 -1.980 -1.367 4.460 -O6H CF2 CF2 C CH3 0 -2.540 -0.314 3.511 -O6H CE1 CE1 C CR16 0 -0.862 -3.175 6.257 -O6H CE2 CE2 C CR16 0 -0.968 -0.984 5.346 -O6H CZ CZ C CR6 0 -0.397 -1.868 6.249 -O6H CH CH C CH3 0 0.696 -1.422 7.192 -O6H H H1 H H 0 -1.558 -2.728 1.699 -O6H H2 H2 H H 0 -2.213 -3.374 0.573 -O6H HA HA H H 0 -2.374 -4.566 2.565 -O6H H3 H3 H H 0 -4.917 -4.098 1.241 -O6H HB1 HB1 H H 0 -4.148 -3.755 4.020 -O6H HB2 HB2 H H 0 -4.067 -2.387 3.252 -O6H HF11 HF11 H H 0 -1.800 -5.531 6.174 -O6H HF12 HF12 H H 0 -2.166 -5.512 4.636 -O6H HF13 HF13 H H 0 -3.255 -5.112 5.714 -O6H HF23 HF23 H H 0 -2.044 0.515 3.605 -O6H HF22 HF22 H H 0 -3.474 -0.153 3.721 -O6H HF21 HF21 H H 0 -2.466 -0.627 2.596 -O6H HE1 HE1 H H 0 -0.482 -3.787 6.867 -O6H HE2 HE2 H H 0 -0.661 -0.092 5.330 -O6H HH2 HH2 H H 0 0.683 -1.975 7.990 -O6H HH3 HH3 H H 0 0.553 -0.495 7.441 -O6H HH1 HH1 H H 0 1.559 -1.509 6.755 +O6H N N N NT3 1 -2.384 0.024 1.865 +O6H CA CA C CH1 0 -2.340 0.693 0.532 +O6H C C C C 0 -3.782 0.976 0.071 +O6H O O O O 0 -4.624 0.050 0.148 +O6H CG CG C CR6 0 -0.064 -0.160 -0.425 +O6H CB CB C CH2 0 -1.586 -0.115 -0.538 +O6H CD1 CD1 C CR6 0 0.593 -1.253 0.201 +O6H CF1 CF1 C CH3 0 -0.143 -2.448 0.803 +O6H CD2 CD2 C CR6 0 0.730 0.891 -0.957 +O6H CF2 CF2 C CH3 0 0.148 2.119 -1.656 +O6H CE1 CE1 C CR16 0 1.987 -1.257 0.277 +O6H CE2 CE2 C CR16 0 2.119 0.820 -0.842 +O6H CZ CZ C CR6 0 2.765 -0.236 -0.231 +O6H CH CH C CH3 0 4.274 -0.277 -0.130 +O6H OXT OXT O OC -1 -4.015 2.129 -0.356 +O6H H H H H 0 -1.551 -0.064 2.201 +O6H H2 H2 H H 0 -2.768 -0.790 1.805 +O6H H3 H3 H H 0 -2.865 0.524 2.442 +O6H HA HA H H 0 -1.874 1.564 0.645 +O6H HB1 HB1 H H 0 -1.829 0.242 -1.419 +O6H HB2 HB2 H H 0 -1.943 -1.026 -0.532 +O6H HF11 HF11 H H 0 0.493 -3.096 1.152 +O6H HF12 HF12 H H 0 -0.680 -2.883 0.119 +O6H HF13 HF13 H H 0 -0.717 -2.152 1.527 +O6H HF23 HF23 H H 0 0.859 2.729 -1.917 +O6H HF22 HF22 H H 0 -0.454 2.587 -1.053 +O6H HF21 HF21 H H 0 -0.339 1.844 -2.451 +O6H HE1 HE1 H H 0 2.419 -1.987 0.697 +O6H HE2 HE2 H H 0 2.642 1.526 -1.195 +O6H HH2 HH2 H H 0 4.538 -0.762 0.671 +O6H HH3 HH3 H H 0 4.626 0.629 -0.084 +O6H HH1 HH1 H H 0 4.640 -0.724 -0.911 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6H N N(CCCH)(H)3 +O6H CA C(CC[6a]HH)(NH3)(COO)(H) +O6H C C(CCHN)(O)2 +O6H O O(CCO) +O6H CG C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>} +O6H CB C(C[6a]C[6a]2)(CCHN)(H)2 +O6H CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|C<4>} +O6H CF1 C(C[6a]C[6a]2)(H)3 +O6H CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|C<4>} +O6H CF2 C(C[6a]C[6a]2)(H)3 +O6H CE1 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|H<1>} +O6H CE2 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|H<1>} +O6H CZ C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +O6H CH C(C[6a]C[6a]2)(H)3 +O6H OXT O(CCO) +O6H H H(NCHH) +O6H H2 H(NCHH) +O6H H3 H(NCHH) +O6H HA H(CCCN) +O6H HB1 H(CC[6a]CH) +O6H HB2 H(CC[6a]CH) +O6H HF11 H(CC[6a]HH) +O6H HF12 H(CC[6a]HH) +O6H HF13 H(CC[6a]HH) +O6H HF23 H(CC[6a]HH) +O6H HF22 H(CC[6a]HH) +O6H HF21 H(CC[6a]HH) +O6H HE1 H(C[6a]C[6a]2) +O6H HE2 H(C[6a]C[6a]2) +O6H HH2 H(CC[6a]HH) +O6H HH3 H(CC[6a]HH) +O6H HH1 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 -O6H N CA SINGLE n 1.466 0.0118 1.466 0.0118 -O6H C O DOUBLE n 1.191 0.0200 1.191 0.0200 -O6H CA C SINGLE n 1.539 0.0100 1.539 0.0100 -O6H CA CB SINGLE n 1.535 0.0103 1.535 0.0103 -O6H CD2 CF2 SINGLE n 1.510 0.0199 1.510 0.0199 -O6H CG CB SINGLE n 1.509 0.0100 1.509 0.0100 -O6H CG CD2 DOUBLE y 1.403 0.0105 1.403 0.0105 +O6H N CA SINGLE n 1.489 0.0100 1.489 0.0100 +O6H C O DOUBLE n 1.251 0.0183 1.251 0.0183 +O6H CA C SINGLE n 1.531 0.0171 1.531 0.0171 +O6H CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +O6H CD2 CF2 SINGLE n 1.510 0.0159 1.510 0.0159 +O6H CG CB SINGLE n 1.514 0.0106 1.514 0.0106 +O6H CG CD2 DOUBLE y 1.407 0.0100 1.407 0.0100 O6H CD2 CE2 SINGLE y 1.393 0.0100 1.393 0.0100 -O6H CG CD1 SINGLE y 1.403 0.0105 1.403 0.0105 -O6H CE2 CZ DOUBLE y 1.386 0.0100 1.386 0.0100 -O6H CD1 CF1 SINGLE n 1.510 0.0199 1.510 0.0199 +O6H CG CD1 SINGLE y 1.407 0.0100 1.407 0.0100 +O6H CE2 CZ DOUBLE y 1.386 0.0119 1.386 0.0119 +O6H CD1 CF1 SINGLE n 1.510 0.0159 1.510 0.0159 O6H CD1 CE1 DOUBLE y 1.393 0.0100 1.393 0.0100 -O6H CE1 CZ SINGLE y 1.386 0.0100 1.386 0.0100 +O6H CE1 CZ SINGLE y 1.386 0.0119 1.386 0.0119 O6H CZ CH SINGLE n 1.511 0.0100 1.511 0.0100 -O6H N H SINGLE n 1.036 0.0160 0.902 0.0200 -O6H N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -O6H CA HA SINGLE n 1.089 0.0100 0.984 0.0149 -O6H C H3 SINGLE n 1.082 0.0130 0.947 0.0200 -O6H CB HB1 SINGLE n 1.089 0.0100 0.980 0.0164 -O6H CB HB2 SINGLE n 1.089 0.0100 0.980 0.0164 -O6H CF1 HF11 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CF1 HF12 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CF1 HF13 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CF2 HF23 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CF2 HF22 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CF2 HF21 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CE1 HE1 SINGLE n 1.082 0.0130 0.944 0.0155 -O6H CE2 HE2 SINGLE n 1.082 0.0130 0.944 0.0155 -O6H CH HH2 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CH HH3 SINGLE n 1.089 0.0100 0.971 0.0135 -O6H CH HH1 SINGLE n 1.089 0.0100 0.971 0.0135 +O6H C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +O6H N H SINGLE n 1.018 0.0520 0.902 0.0102 +O6H N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +O6H N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +O6H CA HA SINGLE n 1.092 0.0100 0.994 0.0200 +O6H CB HB1 SINGLE n 1.092 0.0100 0.983 0.0163 +O6H CB HB2 SINGLE n 1.092 0.0100 0.983 0.0163 +O6H CF1 HF11 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CF1 HF12 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CF1 HF13 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CF2 HF23 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CF2 HF22 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CF2 HF21 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CE1 HE1 SINGLE n 1.085 0.0150 0.947 0.0147 +O6H CE2 HE2 SINGLE n 1.085 0.0150 0.947 0.0147 +O6H CH HH2 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CH HH3 SINGLE n 1.092 0.0100 0.972 0.0144 +O6H CH HH1 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -101,60 +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 -O6H CA N H 109.453 3.00 -O6H CA N H2 109.453 3.00 -O6H H N H2 107.559 3.00 -O6H N CA C 112.134 2.59 -O6H N CA CB 110.386 2.27 -O6H N CA HA 108.372 1.54 -O6H C CA CB 108.756 3.00 -O6H C CA HA 108.186 1.50 -O6H CB CA HA 108.240 1.50 -O6H O C CA 120.289 1.60 -O6H O C H3 120.163 1.50 -O6H CA C H3 119.547 2.53 -O6H CB CG CD2 120.296 1.67 -O6H CB CG CD1 120.296 1.67 -O6H CD2 CG CD1 119.408 1.50 -O6H CA CB CG 113.420 1.89 -O6H CA CB HB1 108.793 1.50 -O6H CA CB HB2 108.793 1.50 -O6H CG CB HB1 108.906 1.50 -O6H CG CB HB2 108.906 1.50 -O6H HB1 CB HB2 107.782 1.50 -O6H CG CD1 CF1 121.699 1.50 -O6H CG CD1 CE1 119.076 1.50 -O6H CF1 CD1 CE1 119.225 1.50 -O6H CD1 CF1 HF11 109.545 1.50 -O6H CD1 CF1 HF12 109.545 1.50 -O6H CD1 CF1 HF13 109.545 1.50 -O6H HF11 CF1 HF12 109.348 1.50 -O6H HF11 CF1 HF13 109.348 1.50 -O6H HF12 CF1 HF13 109.348 1.50 -O6H CF2 CD2 CG 121.699 1.50 -O6H CF2 CD2 CE2 119.225 1.50 -O6H CG CD2 CE2 119.076 1.50 -O6H CD2 CF2 HF23 109.545 1.50 -O6H CD2 CF2 HF22 109.545 1.50 -O6H CD2 CF2 HF21 109.545 1.50 -O6H HF23 CF2 HF22 109.348 1.50 -O6H HF23 CF2 HF21 109.348 1.50 -O6H HF22 CF2 HF21 109.348 1.50 -O6H CD1 CE1 CZ 122.230 1.50 -O6H CD1 CE1 HE1 118.841 1.50 -O6H CZ CE1 HE1 118.930 1.50 -O6H CD2 CE2 CZ 122.230 1.50 -O6H CD2 CE2 HE2 118.841 1.50 -O6H CZ CE2 HE2 118.930 1.50 -O6H CE2 CZ CE1 117.981 1.50 -O6H CE2 CZ CH 121.010 1.50 -O6H CE1 CZ CH 121.010 1.50 -O6H CZ CH HH2 109.567 1.50 -O6H CZ CH HH3 109.567 1.50 -O6H CZ CH HH1 109.567 1.50 -O6H HH2 CH HH3 109.348 1.50 -O6H HH2 CH HH1 109.348 1.50 -O6H HH3 CH HH1 109.348 1.50 +O6H CA N H 109.791 3.00 +O6H CA N H2 109.791 3.00 +O6H CA N H3 109.791 3.00 +O6H H N H2 109.032 3.00 +O6H H N H3 109.032 3.00 +O6H H2 N H3 109.032 3.00 +O6H N CA C 109.085 1.50 +O6H N CA CB 109.965 3.00 +O6H N CA HA 108.547 1.50 +O6H C CA CB 111.980 3.00 +O6H C CA HA 108.746 1.50 +O6H CB CA HA 108.686 1.50 +O6H O C CA 117.219 3.00 +O6H O C OXT 125.562 1.50 +O6H CA C OXT 117.219 3.00 +O6H CB CG CD2 120.287 2.93 +O6H CB CG CD1 120.287 2.93 +O6H CD2 CG CD1 119.426 1.50 +O6H CA CB CG 114.371 2.32 +O6H CA CB HB1 108.494 1.50 +O6H CA CB HB2 108.494 1.50 +O6H CG CB HB1 108.878 1.50 +O6H CG CB HB2 108.878 1.50 +O6H HB1 CB HB2 107.843 2.16 +O6H CG CD1 CF1 121.633 1.50 +O6H CG CD1 CE1 119.082 1.50 +O6H CF1 CD1 CE1 119.285 1.50 +O6H CD1 CF1 HF11 109.560 1.50 +O6H CD1 CF1 HF12 109.560 1.50 +O6H CD1 CF1 HF13 109.560 1.50 +O6H HF11 CF1 HF12 109.334 1.91 +O6H HF11 CF1 HF13 109.334 1.91 +O6H HF12 CF1 HF13 109.334 1.91 +O6H CF2 CD2 CG 121.633 1.50 +O6H CF2 CD2 CE2 119.285 1.50 +O6H CG CD2 CE2 119.082 1.50 +O6H CD2 CF2 HF23 109.560 1.50 +O6H CD2 CF2 HF22 109.560 1.50 +O6H CD2 CF2 HF21 109.560 1.50 +O6H HF23 CF2 HF22 109.334 1.91 +O6H HF23 CF2 HF21 109.334 1.91 +O6H HF22 CF2 HF21 109.334 1.91 +O6H CD1 CE1 CZ 122.167 1.50 +O6H CD1 CE1 HE1 118.850 1.50 +O6H CZ CE1 HE1 118.983 1.50 +O6H CD2 CE2 CZ 122.167 1.50 +O6H CD2 CE2 HE2 118.850 1.50 +O6H CZ CE2 HE2 118.983 1.50 +O6H CE2 CZ CE1 118.075 1.50 +O6H CE2 CZ CH 120.962 1.50 +O6H CE1 CZ CH 120.962 1.50 +O6H CZ CH HH2 109.565 1.50 +O6H CZ CH HH3 109.565 1.50 +O6H CZ CH HH1 109.565 1.50 +O6H HH2 CH HH3 109.334 1.91 +O6H HH2 CH HH1 109.334 1.91 +O6H HH3 CH HH1 109.334 1.91 loop_ _chem_comp_tor.comp_id @@ -166,19 +208,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O6H sp3_sp3_1 C CA N H 180.000 10.0 3 -O6H const_14 CD1 CE1 CZ CH 180.000 10.0 2 -O6H const_10 CD2 CE2 CZ CH 180.000 10.0 2 -O6H sp2_sp3_25 CE2 CZ CH HH2 150.000 10.0 6 -O6H sp2_sp3_1 O C CA N 0.000 10.0 6 -O6H sp3_sp3_7 N CA CB CG 180.000 10.0 3 -O6H sp2_sp3_14 CD2 CG CB CA -90.000 10.0 6 -O6H const_24 CF1 CD1 CG CB 0.000 10.0 2 -O6H const_sp2_sp2_4 CF2 CD2 CG CB 0.000 5.0 2 -O6H const_19 CF1 CD1 CE1 CZ 180.000 10.0 2 -O6H sp2_sp3_19 CG CD1 CF1 HF11 150.000 10.0 6 -O6H const_sp2_sp2_7 CF2 CD2 CE2 CZ 180.000 5.0 2 -O6H sp2_sp3_7 CG CD2 CF2 HF23 150.000 10.0 6 +O6H chi1 N CA CB CG -60.000 10.0 3 +O6H chi2 CA CB CG CD1 90.000 20.0 6 +O6H const_0 CZ CE2 CD2 CG 0.000 0.0 1 +O6H const_1 CB CG CD1 CE1 0.000 0.0 1 +O6H const_2 CE1 CZ CE2 CD2 0.000 0.0 1 +O6H const_3 CG CD1 CE1 CZ 0.000 0.0 1 +O6H const_4 CD1 CE1 CZ CE2 0.000 0.0 1 +O6H sp3_sp3_1 C CA N H 180.000 10.0 3 +O6H sp2_sp3_1 CG CD1 CF1 HF11 150.000 20.0 6 +O6H sp2_sp3_2 CG CD2 CF2 HF23 150.000 20.0 6 +O6H const_5 CE2 CD2 CG CD1 0.000 0.0 1 +O6H sp2_sp3_3 CE2 CZ CH HH2 150.000 20.0 6 +O6H sp2_sp3_4 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -209,8 +251,20 @@ O6H plan-1 HE1 0.020 O6H plan-1 HE2 0.020 O6H plan-2 C 0.020 O6H plan-2 CA 0.020 -O6H plan-2 H3 0.020 O6H plan-2 O 0.020 +O6H 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 +O6H ring-1 CG YES +O6H ring-1 CD1 YES +O6H ring-1 CD2 YES +O6H ring-1 CE1 YES +O6H ring-1 CE2 YES +O6H ring-1 CZ YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -218,19 +272,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O6H InChI InChI 1.03 InChI=1S/C12H17NO/c1-8-4-9(2)12(10(3)5-8)6-11(13)7-14/h4-5,7,11H,6,13H2,1-3H3/t11-/m0/s1 -O6H InChIKey InChI 1.03 FOSMJUMIWSFXPN-NSHDSACASA-N -O6H SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c(C[C@H](N)C=O)c(C)c1 -O6H SMILES CACTVS 3.385 Cc1cc(C)c(C[CH](N)C=O)c(C)c1 -O6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(c(c(c1)C)C[C@@H](C=O)N)C -O6H SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(c(c(c1)C)CC(C=O)N)C +O6H InChI InChI 1.06 "InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1" +O6H InChIKey InChI 1.06 CRNOZLNQYAUXRK-NSHDSACASA-N +O6H SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(C[C@H](N)C(O)=O)c(C)c1" +O6H SMILES CACTVS 3.385 "Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1" +O6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)C[C@@H](C(=O)O)N)C" +O6H SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)CC(C(=O)O)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 -O6H acedrg 243 "dictionary generator" -O6H acedrg_database 11 "data source" -O6H rdkit 2017.03.2 "Chemoinformatics tool" -O6H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6H acedrg 314 "dictionary generator" +O6H acedrg_database 12 "data source" +O6H rdkit 2023.03.3 "Chemoinformatics tool" +O6H servalcat 0.4.102 'optimization tool' diff --git a/o/ORT.cif b/o/ORT.cif index e9d65157ff..b6556def1f 100644 --- a/o/ORT.cif +++ b/o/ORT.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ORT ORT (4~{S})-4-azanyl-5-oxidanylidene-pentanehydrazide NON-POLYMER 21 10 . +ORT ORT "(4~{S})-4-azanyl-5-oxidanylidene-pentanehydrazide" NON-POLYMER 22 11 . data_comp_ORT loop_ @@ -20,58 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ORT N1 N1 N NH1 0 -17.668 2.055 21.688 -ORT C4 C4 C CH2 0 -15.469 2.903 21.251 -ORT C5 C5 C C 0 -16.890 3.133 21.714 -ORT O O1 O O 0 -12.939 4.781 22.509 -ORT C C1 C C1 0 -12.786 3.631 22.785 -ORT CA C2 C CH1 0 -13.956 2.792 23.333 -ORT C3 C3 C CH2 0 -14.644 2.028 22.192 -ORT N2 N2 N NT2 0 -19.017 2.084 22.101 -ORT N N4 N NT2 0 -14.896 3.609 24.103 -ORT O3 O3 O O 0 -17.295 4.233 22.085 -ORT H1 H1 H H 0 -17.353 1.290 21.410 -ORT H10 H2 H H 0 -15.030 3.772 21.148 -ORT H3 H3 H H 0 -15.495 2.479 20.367 -ORT H4 H4 H H 0 -11.939 3.224 22.669 -ORT HA H5 H H 0 -13.573 2.120 23.950 -ORT H6 H6 H H 0 -13.953 1.568 21.671 -ORT H7 H7 H H 0 -15.222 1.342 22.585 -ORT H8 H8 H H 0 -19.015 2.221 22.995 -ORT H9 H9 H H 0 -19.359 1.261 21.950 -ORT H H10 H H 0 -14.490 3.911 24.850 -ORT H2 H11 H H 0 -15.594 3.099 24.362 +ORT N1 N1 N NH1 0 2.716 -0.786 -0.023 +ORT C4 C4 C CH2 0 0.437 -0.606 0.769 +ORT C5 C5 C C 0 1.903 -0.238 0.885 +ORT O O1 O O 0 -2.887 1.726 0.932 +ORT C C1 C C 0 -2.653 0.496 0.859 +ORT CA C2 C CH1 0 -1.820 -0.002 -0.340 +ORT C3 C3 C CH2 0 -0.331 0.328 -0.165 +ORT N2 N2 N N32 0 4.115 -0.566 -0.059 +ORT N N4 N NT3 1 -2.369 0.588 -1.594 +ORT O3 O3 O O 0 2.322 0.523 1.765 +ORT OXT OXT O OC -1 -3.038 -0.366 1.680 +ORT H1 H1 H H 0 2.417 -1.309 -0.645 +ORT H10 H10 H H 0 0.034 -0.574 1.664 +ORT H3 H3 H H 0 0.363 -1.530 0.443 +ORT HA HA H H 0 -1.925 -0.987 -0.401 +ORT H6 H6 H H 0 0.095 0.306 -1.047 +ORT H7 H7 H H 0 -0.253 1.244 0.175 +ORT H8 H8 H H 0 4.364 -0.106 0.676 +ORT H9 H9 H H 0 4.509 -1.374 -0.022 +ORT H H H H 0 -3.238 0.360 -1.678 +ORT H2 H2 H H 0 -1.929 0.279 -2.318 +ORT H4 H4 H H 0 -2.315 1.488 -1.577 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ORT N1 N(CCO)(NHH)(H) +ORT C4 C(CCHH)(CNO)(H)2 +ORT C5 C(CCHH)(NHN)(O) +ORT O O(CCO) +ORT C C(CCHN)(O)2 +ORT CA C(CCHH)(NH3)(COO)(H) +ORT C3 C(CCHH)(CCHN)(H)2 +ORT N2 N(NCH)(H)2 +ORT N N(CCCH)(H)3 +ORT O3 O(CCN) +ORT OXT O(CCO) +ORT H1 H(NCN) +ORT H10 H(CCCH) +ORT H3 H(CCCH) +ORT HA H(CCCN) +ORT H6 H(CCCH) +ORT H7 H(CCCH) +ORT H8 H(NHN) +ORT H9 H(NHN) +ORT H H(NCHH) +ORT H2 H(NCHH) +ORT H4 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 -ORT C4 C5 SINGLE n 1.510 0.0100 1.510 0.0100 -ORT C4 C3 SINGLE n 1.522 0.0131 1.522 0.0131 -ORT C5 O3 DOUBLE n 1.229 0.0102 1.229 0.0102 -ORT N1 C5 SINGLE n 1.327 0.0100 1.327 0.0100 -ORT N1 N2 SINGLE n 1.411 0.0100 1.411 0.0100 -ORT CA C3 SINGLE n 1.533 0.0100 1.533 0.0100 -ORT O C DOUBLE n 1.191 0.0200 1.191 0.0200 -ORT C CA SINGLE n 1.539 0.0100 1.539 0.0100 -ORT CA N SINGLE n 1.463 0.0141 1.463 0.0141 -ORT N1 H1 SINGLE n 1.016 0.0100 0.871 0.0200 -ORT C4 H10 SINGLE n 1.089 0.0100 0.981 0.0185 -ORT C4 H3 SINGLE n 1.089 0.0100 0.981 0.0185 -ORT C H4 SINGLE n 1.082 0.0130 0.947 0.0200 -ORT CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -ORT C3 H6 SINGLE n 1.089 0.0100 0.980 0.0178 -ORT C3 H7 SINGLE n 1.089 0.0100 0.980 0.0178 -ORT N2 H8 SINGLE n 1.036 0.0160 0.904 0.0200 -ORT N2 H9 SINGLE n 1.036 0.0160 0.904 0.0200 -ORT N H SINGLE n 1.036 0.0160 0.902 0.0200 -ORT N H2 SINGLE n 1.036 0.0160 0.902 0.0200 +ORT C4 C5 SINGLE n 1.513 0.0100 1.513 0.0100 +ORT C4 C3 SINGLE n 1.525 0.0100 1.525 0.0100 +ORT C5 O3 DOUBLE n 1.234 0.0183 1.234 0.0183 +ORT N1 C5 SINGLE n 1.330 0.0100 1.330 0.0100 +ORT N1 N2 SINGLE n 1.414 0.0100 1.414 0.0100 +ORT CA C3 SINGLE n 1.529 0.0100 1.529 0.0100 +ORT O C DOUBLE n 1.251 0.0183 1.251 0.0183 +ORT C CA SINGLE n 1.538 0.0113 1.538 0.0113 +ORT CA N SINGLE n 1.487 0.0100 1.487 0.0100 +ORT C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +ORT N1 H1 SINGLE n 1.013 0.0120 0.865 0.0100 +ORT C4 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +ORT C4 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +ORT CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +ORT C3 H6 SINGLE n 1.092 0.0100 0.980 0.0168 +ORT C3 H7 SINGLE n 1.092 0.0100 0.980 0.0168 +ORT N2 H8 SINGLE n 1.018 0.0520 0.900 0.0200 +ORT N2 H9 SINGLE n 1.018 0.0520 0.900 0.0200 +ORT N H SINGLE n 1.018 0.0520 0.902 0.0102 +ORT N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +ORT N H4 SINGLE n 1.018 0.0520 0.902 0.0102 loop_ _chem_comp_angle.comp_id @@ -80,39 +109,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ORT C5 N1 N2 122.274 1.50 -ORT C5 N1 H1 120.040 2.41 -ORT N2 N1 H1 117.686 2.61 -ORT C5 C4 C3 112.984 1.82 -ORT C5 C4 H10 108.877 1.50 -ORT C5 C4 H3 108.877 1.50 -ORT C3 C4 H10 109.204 1.50 -ORT C3 C4 H3 109.204 1.50 -ORT H10 C4 H3 107.846 1.50 -ORT C4 C5 O3 122.999 1.50 -ORT C4 C5 N1 114.480 1.50 -ORT O3 C5 N1 122.521 1.50 -ORT O C CA 120.289 1.60 -ORT O C H4 120.163 1.50 -ORT CA C H4 119.547 2.53 -ORT C3 CA C 110.294 1.95 -ORT C3 CA N 111.883 2.59 -ORT C3 CA HA 108.223 1.50 -ORT C CA N 112.134 2.59 -ORT C CA HA 108.186 1.50 -ORT N CA HA 108.372 1.54 -ORT C4 C3 CA 113.079 1.50 -ORT C4 C3 H6 109.107 1.50 -ORT C4 C3 H7 109.107 1.50 -ORT CA C3 H6 108.562 1.50 -ORT CA C3 H7 108.562 1.50 -ORT H6 C3 H7 107.844 1.50 -ORT N1 N2 H8 106.810 2.44 -ORT N1 N2 H9 106.810 2.44 -ORT H8 N2 H9 107.713 3.00 -ORT CA N H 109.453 3.00 -ORT CA N H2 109.453 3.00 -ORT H N H2 107.559 3.00 +ORT C5 N1 N2 122.957 1.50 +ORT C5 N1 H1 119.750 3.00 +ORT N2 N1 H1 117.293 3.00 +ORT C5 C4 C3 112.892 2.93 +ORT C5 C4 H10 108.948 1.50 +ORT C5 C4 H3 108.948 1.50 +ORT C3 C4 H10 109.355 1.50 +ORT C3 C4 H3 109.355 1.50 +ORT H10 C4 H3 107.827 1.56 +ORT C4 C5 O3 122.974 1.50 +ORT C4 C5 N1 114.741 1.50 +ORT O3 C5 N1 122.285 1.50 +ORT O C CA 117.148 1.60 +ORT O C OXT 125.704 1.50 +ORT CA C OXT 117.148 1.60 +ORT C3 CA C 111.059 3.00 +ORT C3 CA N 110.440 2.46 +ORT C3 CA HA 109.080 2.33 +ORT C CA N 109.258 1.50 +ORT C CA HA 108.774 1.79 +ORT N CA HA 108.387 1.58 +ORT C4 C3 CA 113.998 1.50 +ORT C4 C3 H6 108.907 1.50 +ORT C4 C3 H7 108.907 1.50 +ORT CA C3 H6 108.677 1.74 +ORT CA C3 H7 108.677 1.74 +ORT H6 C3 H7 107.655 1.50 +ORT N1 N2 H8 106.909 3.00 +ORT N1 N2 H9 106.909 3.00 +ORT H8 N2 H9 107.689 3.00 +ORT CA N H 109.990 3.00 +ORT CA N H2 109.990 3.00 +ORT CA N H4 109.990 3.00 +ORT H N H2 109.032 3.00 +ORT H N H4 109.032 3.00 +ORT H2 N H4 109.032 3.00 loop_ _chem_comp_tor.comp_id @@ -124,13 +156,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ORT sp2_sp2_1 C4 C5 N1 N2 180.000 5.0 2 -ORT sp2_sp3_7 C5 N1 N2 H8 0.000 10.0 6 -ORT sp2_sp3_2 O3 C5 C4 C3 120.000 10.0 6 -ORT sp3_sp3_1 CA C3 C4 C5 180.000 10.0 3 -ORT sp2_sp3_11 O C CA C3 0.000 10.0 6 -ORT sp3_sp3_10 C CA C3 C4 180.000 10.0 3 -ORT sp3_sp3_19 C3 CA N H 180.000 10.0 3 +ORT sp2_sp2_1 C4 C5 N1 N2 180.000 5.0 2 +ORT sp2_sp3_1 C5 N1 N2 H8 0.000 20.0 6 +ORT sp2_sp3_2 O3 C5 C4 C3 120.000 20.0 6 +ORT sp3_sp3_1 CA C3 C4 C5 180.000 10.0 3 +ORT sp2_sp3_3 O C CA C3 0.000 20.0 6 +ORT sp3_sp3_2 C4 C3 CA C 180.000 10.0 3 +ORT sp3_sp3_3 C3 CA N H 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -147,18 +179,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ORT plan-1 C5 0.020 -ORT plan-1 H1 0.020 -ORT plan-1 N1 0.020 -ORT plan-1 N2 0.020 -ORT plan-2 C4 0.020 -ORT plan-2 C5 0.020 -ORT plan-2 N1 0.020 -ORT plan-2 O3 0.020 -ORT plan-3 C 0.020 -ORT plan-3 CA 0.020 -ORT plan-3 H4 0.020 -ORT plan-3 O 0.020 +ORT plan-1 C5 0.020 +ORT plan-1 H1 0.020 +ORT plan-1 N1 0.020 +ORT plan-1 N2 0.020 +ORT plan-2 C4 0.020 +ORT plan-2 C5 0.020 +ORT plan-2 N1 0.020 +ORT plan-2 O3 0.020 +ORT plan-3 C 0.020 +ORT plan-3 CA 0.020 +ORT plan-3 O 0.020 +ORT plan-3 OXT 0.020 loop_ _pdbx_chem_comp_descriptor.comp_id @@ -166,19 +198,26 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ORT InChI InChI 1.03 InChI=1S/C5H11N3O2/c6-4(3-9)1-2-5(10)8-7/h3-4H,1-2,6-7H2,(H,8,10)/t4-/m0/s1 -ORT InChIKey InChI 1.03 RRMHBOHVDYQTJV-BYPYZUCNSA-N -ORT SMILES_CANONICAL CACTVS 3.385 NNC(=O)CC[C@H](N)C=O -ORT SMILES CACTVS 3.385 NNC(=O)CC[CH](N)C=O -ORT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C(CC(=O)NN)[C@@H](C=O)N -ORT SMILES "OpenEye OEToolkits" 2.0.7 C(CC(=O)NN)C(C=O)N +ORT InChI InChI 1.06 "InChI=1S/C5H11N3O3/c6-3(5(10)11)1-2-4(9)8-7/h3H,1-2,6-7H2,(H,8,9)(H,10,11)/t3-/m0/s1" +ORT InChIKey InChI 1.06 MOFBPUBBBREDCE-VKHMYHEASA-N +ORT SMILES_CANONICAL CACTVS 3.385 "NNC(=O)CC[C@H](N)C(O)=O" +ORT SMILES CACTVS 3.385 "NNC(=O)CC[CH](N)C(O)=O" +ORT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)NN)[C@@H](C(=O)O)N" +ORT SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(=O)NN)C(C(=O)O)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 +ORT acedrg 314 "dictionary generator" +ORT acedrg_database 12 "data source" +ORT rdkit 2023.03.3 "Chemoinformatics tool" +ORT servalcat 0.4.102 'optimization tool' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ORT acedrg 243 "dictionary generator" -ORT acedrg_database 11 "data source" -ORT rdkit 2017.03.2 "Chemoinformatics tool" -ORT refmac5 5.8.0238 "optimization tool" +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +ORT peptide H4 H3 diff --git a/p/PX1.cif b/p/PX1.cif index 7168f1cf31..7092248799 100644 --- a/p/PX1.cif +++ b/p/PX1.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PX1 PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE NON-POLYMER 36 23 . +PX1 PX1 "(1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE" NON-POLYMER 37 25 . data_comp_PX1 loop_ @@ -20,91 +20,135 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PX1 C1 C1 C CR6 0 11.560 61.376 46.979 -PX1 C0 C C C1 0 11.223 61.114 48.408 -PX1 O1 O O OH1 0 12.219 61.256 49.292 -PX1 C2 C2 C CR6 0 12.404 62.461 46.627 -PX1 N2 N2 N NH1 0 12.932 63.283 47.580 -PX1 C3 C3 C CR6 0 12.712 62.703 45.280 -PX1 O3 O3 O O 0 13.463 63.669 45.004 -PX1 C4 C4 C CR6 0 12.199 61.894 44.259 -PX1 O5 O5 O O2 0 10.836 59.999 43.604 -PX1 C6 C6 C CR6 0 9.478 58.106 42.934 -PX1 C7 C7 C CR6 0 8.638 57.034 43.301 -PX1 C8 C8 C CR16 0 8.331 56.790 44.654 -PX1 C9 C9 C CR6 0 8.838 57.591 45.658 -PX1 "C0'" "C'" C C1 0 8.473 57.274 47.054 -PX1 "O1'" "O'" O O 0 7.500 56.639 47.414 -PX1 N10 N10 N NRD6 0 10.213 59.500 46.286 -PX1 C11 C11 C CR66 0 11.028 60.543 45.948 -PX1 C12 C12 C CR66 0 11.359 60.814 44.581 -PX1 C13 C13 C CR66 0 10.015 58.944 43.924 -PX1 C14 C14 C CR66 0 9.707 58.703 45.299 -PX1 C15 C15 C CH3 0 12.561 62.197 42.822 -PX1 C16 C16 C CH3 0 9.787 58.342 41.479 -PX1 N7 N7 N NH2 0 8.108 56.209 42.335 -PX1 H1 H H H 0 10.362 60.863 48.690 -PX1 H4 HA H H 0 12.056 61.580 50.073 -PX1 H3 H2 H H 0 12.915 64.169 47.465 -PX1 H8 H8 H H 0 7.770 56.069 44.880 -PX1 H9 H9 H H 0 9.054 57.594 47.737 -PX1 H151 H151 H H 0 12.095 61.595 42.219 -PX1 H152 H152 H H 0 13.521 62.091 42.700 -PX1 H153 H153 H H 0 12.312 63.114 42.611 -PX1 H161 H161 H H 0 10.429 59.062 41.377 -PX1 H162 H162 H H 0 8.970 58.577 41.006 -PX1 H163 H163 H H 0 10.157 57.531 41.089 -PX1 H7N1 H7N1 H H 0 8.328 55.360 42.319 -PX1 H7N2 H7N2 H H 0 7.551 56.534 41.741 +PX1 C1 C1 C CR6 0 -2.742 0.617 -0.206 +PX1 C0 C C C 0 -3.216 2.051 -0.279 +PX1 O1 O O OH1 0 -2.377 3.022 -0.293 +PX1 C2 C2 C CR6 0 -3.649 -0.449 -0.190 +PX1 N2 N2 N NH1 0 -5.012 -0.227 -0.243 +PX1 C3 C3 C CR6 0 -3.194 -1.767 -0.122 +PX1 O3 O3 O O 0 -4.046 -2.681 -0.110 +PX1 C4 C4 C CR6 0 -1.832 -2.070 -0.068 +PX1 O5 O5 O O 0 0.390 -1.350 -0.023 +PX1 C6 C6 C CR6 0 2.637 -0.681 0.025 +PX1 C7 C7 C CR6 0 3.620 0.353 0.016 +PX1 C8 C8 C CR16 0 3.194 1.680 -0.056 +PX1 C9 C9 C CR6 0 1.871 2.048 -0.113 +PX1 "C0'" C' C C 0 1.531 3.533 -0.186 +PX1 "O1'" O' O O 0 0.325 3.868 -0.235 +PX1 N10 N10 N NRD6 0 -0.434 1.302 -0.158 +PX1 C11 C11 C CR66 0 -1.338 0.317 -0.148 +PX1 C12 C12 C CR66 0 -0.945 -1.052 -0.079 +PX1 C13 C13 C CR66 0 1.319 -0.344 -0.033 +PX1 C14 C14 C CR66 0 0.872 1.008 -0.103 +PX1 C15 C15 C CH3 0 -1.417 -3.515 0.007 +PX1 C16 C16 C CH3 0 3.020 -2.140 0.097 +PX1 N7 N7 N NH2 0 5.011 0.109 0.063 +PX1 "OXT'" OXT' O OC -1 2.470 4.366 -0.194 +PX1 OXT OXT O OH1 0 -4.469 2.325 -0.328 +PX1 H4 H4 H H 0 -2.695 3.844 -0.336 +PX1 H3 H3 H H 0 -5.543 -0.933 -0.231 +PX1 H8 H8 H H 0 3.847 2.358 -0.063 +PX1 H151 H151 H H 0 -0.497 -3.616 -0.277 +PX1 H152 H152 H H 0 -1.976 -4.050 -0.577 +PX1 H153 H153 H H 0 -1.508 -3.832 0.919 +PX1 H161 H161 H H 0 2.342 -2.646 0.569 +PX1 H162 H162 H H 0 3.853 -2.244 0.577 +PX1 H163 H163 H H 0 3.120 -2.497 -0.799 +PX1 H7N1 H7N1 H H 0 5.571 0.790 0.096 +PX1 H7N2 H7N2 H H 0 5.363 -0.692 0.036 +PX1 HXT HXT H H 0 -4.706 3.174 -0.370 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PX1 C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PX1 C0 C(C[6a]C[6a,6a]C[6a])(OH)2 +PX1 O1 O(CC[6a]O)(H) +PX1 C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NH){1|C<3>,1|C<4>,1|N<2>} +PX1 N2 N(C[6a]C[6a]2)(H) +PX1 C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} +PX1 O3 O(C[6a]C[6a]2) +PX1 C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){2|C<3>,2|N<2>} +PX1 O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} +PX1 C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]N)(CH3){1|H<1>,1|N<2>,2|C<3>} +PX1 C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(NHH){1|O<2>,2|C<3>} +PX1 C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<2>} +PX1 C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|N<3>,1|O<2>,2|C<3>} +PX1 "C0'" C(C[6a]C[6a,6a]C[6a])(O)2 +PX1 "O1'" O(CC[6a]O) +PX1 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|O<2>,6|C<3>} +PX1 C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>} +PX1 C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} +PX1 C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|N<3>,4|C<3>} +PX1 C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>} +PX1 C15 C(C[6a]C[6a,6a]C[6a])(H)3 +PX1 C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PX1 N7 N(C[6a]C[6a]2)(H)2 +PX1 "OXT'" O(CC[6a]O) +PX1 OXT O(CC[6a]O)(H) +PX1 H4 H(OC) +PX1 H3 H(NC[6a]) +PX1 H8 H(C[6a]C[6a]2) +PX1 H151 H(CC[6a]HH) +PX1 H152 H(CC[6a]HH) +PX1 H153 H(CC[6a]HH) +PX1 H161 H(CC[6a]HH) +PX1 H162 H(CC[6a]HH) +PX1 H163 H(CC[6a]HH) +PX1 H7N1 H(NC[6a]H) +PX1 H7N2 H(NC[6a]H) +PX1 HXT 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 -PX1 C1 C0 DOUBLE n 1.478 0.0200 1.478 0.0200 -PX1 C1 C2 SINGLE y 1.406 0.0182 1.406 0.0182 -PX1 C1 C11 SINGLE y 1.413 0.0194 1.413 0.0194 -PX1 C0 O1 SINGLE n 1.338 0.0153 1.338 0.0153 -PX1 C2 N2 DOUBLE n 1.358 0.0200 1.358 0.0200 -PX1 C2 C3 SINGLE y 1.390 0.0144 1.390 0.0144 -PX1 C3 O3 DOUBLE n 1.250 0.0137 1.250 0.0137 -PX1 C3 C4 SINGLE y 1.391 0.0111 1.391 0.0111 -PX1 C4 C12 DOUBLE y 1.397 0.0100 1.397 0.0100 -PX1 C4 C15 SINGLE n 1.507 0.0123 1.507 0.0123 -PX1 O5 C12 SINGLE y 1.371 0.0100 1.371 0.0100 -PX1 O5 C13 SINGLE y 1.371 0.0100 1.371 0.0100 -PX1 C6 C7 SINGLE y 1.403 0.0107 1.403 0.0107 -PX1 C6 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -PX1 C6 C16 SINGLE n 1.502 0.0100 1.502 0.0100 -PX1 C7 C8 DOUBLE y 1.399 0.0150 1.399 0.0150 -PX1 C7 N7 SINGLE n 1.373 0.0200 1.373 0.0200 -PX1 C8 C9 SINGLE y 1.373 0.0121 1.373 0.0121 -PX1 C9 "C0'" SINGLE n 1.469 0.0145 1.469 0.0145 -PX1 C9 C14 DOUBLE y 1.437 0.0196 1.437 0.0196 -PX1 "C0'" "O1'" DOUBLE n 1.214 0.0198 1.214 0.0198 -PX1 N10 C11 DOUBLE y 1.349 0.0200 1.349 0.0200 -PX1 N10 C14 SINGLE y 1.349 0.0200 1.349 0.0200 -PX1 C11 C12 SINGLE y 1.409 0.0200 1.409 0.0200 -PX1 C13 C14 SINGLE y 1.409 0.0200 1.409 0.0200 -PX1 C0 H1 SINGLE n 1.082 0.0130 0.941 0.0180 -PX1 O1 H4 SINGLE n 0.966 0.0059 0.861 0.0200 -PX1 N2 H3 SINGLE n 1.016 0.0100 0.893 0.0200 -PX1 C8 H8 SINGLE n 1.082 0.0130 0.942 0.0177 -PX1 "C0'" H9 SINGLE n 1.082 0.0130 0.953 0.0200 -PX1 C15 H151 SINGLE n 1.089 0.0100 0.973 0.0200 -PX1 C15 H152 SINGLE n 1.089 0.0100 0.973 0.0200 -PX1 C15 H153 SINGLE n 1.089 0.0100 0.973 0.0200 -PX1 C16 H161 SINGLE n 1.089 0.0100 0.973 0.0200 -PX1 C16 H162 SINGLE n 1.089 0.0100 0.973 0.0200 -PX1 C16 H163 SINGLE n 1.089 0.0100 0.973 0.0200 -PX1 N7 H7N1 SINGLE n 1.016 0.0100 0.877 0.0200 -PX1 N7 H7N2 SINGLE n 1.016 0.0100 0.877 0.0200 +PX1 C1 C0 DOUBLE n 1.497 0.0161 1.497 0.0161 +PX1 C1 C2 SINGLE y 1.396 0.0129 1.396 0.0129 +PX1 C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 +PX1 C0 O1 SINGLE n 1.263 0.0200 1.263 0.0200 +PX1 C2 N2 DOUBLE n 1.376 0.0200 1.376 0.0200 +PX1 C2 C3 SINGLE y 1.392 0.0159 1.392 0.0159 +PX1 C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 +PX1 C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 +PX1 C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 +PX1 C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +PX1 O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 +PX1 O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 +PX1 C6 C7 SINGLE y 1.397 0.0200 1.397 0.0200 +PX1 C6 C13 DOUBLE y 1.356 0.0177 1.356 0.0177 +PX1 C6 C16 SINGLE n 1.504 0.0100 1.504 0.0100 +PX1 C7 C8 DOUBLE y 1.388 0.0141 1.388 0.0141 +PX1 C7 N7 SINGLE n 1.387 0.0200 1.387 0.0200 +PX1 C8 C9 SINGLE y 1.365 0.0138 1.365 0.0138 +PX1 C9 "C0'" SINGLE n 1.514 0.0100 1.514 0.0100 +PX1 C9 C14 DOUBLE y 1.431 0.0183 1.431 0.0183 +PX1 "C0'" "O1'" DOUBLE n 1.252 0.0135 1.252 0.0135 +PX1 N10 C11 DOUBLE y 1.332 0.0200 1.332 0.0200 +PX1 N10 C14 SINGLE y 1.332 0.0200 1.332 0.0200 +PX1 C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 +PX1 C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 +PX1 "C0'" "OXT'" SINGLE n 1.252 0.0135 1.252 0.0135 +PX1 C0 OXT SINGLE n 1.263 0.0200 1.263 0.0200 +PX1 O1 H4 SINGLE n 0.966 0.0059 0.881 0.0200 +PX1 N2 H3 SINGLE n 1.013 0.0120 0.881 0.0200 +PX1 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0186 +PX1 C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 N7 H7N1 SINGLE n 1.013 0.0120 0.880 0.0200 +PX1 N7 H7N2 SINGLE n 1.013 0.0120 0.880 0.0200 +PX1 OXT HXT SINGLE n 0.966 0.0059 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -113,67 +157,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PX1 C0 C1 C2 120.065 1.72 -PX1 C0 C1 C11 119.737 2.03 -PX1 C2 C1 C11 120.198 1.50 -PX1 C1 C0 O1 115.960 1.50 -PX1 C1 C0 H1 122.818 1.50 -PX1 O1 C0 H1 121.222 3.00 -PX1 C0 O1 H4 120.000 3.00 -PX1 C1 C2 N2 121.640 3.00 -PX1 C1 C2 C3 120.184 1.50 -PX1 N2 C2 C3 118.176 3.00 -PX1 C2 N2 H3 120.000 3.00 -PX1 C2 C3 O3 118.768 1.97 -PX1 C2 C3 C4 120.574 1.50 -PX1 O3 C3 C4 120.658 1.74 -PX1 C3 C4 C12 119.447 1.50 -PX1 C3 C4 C15 120.188 1.50 -PX1 C12 C4 C15 120.365 1.73 -PX1 C12 O5 C13 120.045 1.50 -PX1 C7 C6 C13 120.412 1.50 -PX1 C7 C6 C16 120.237 1.50 -PX1 C13 C6 C16 119.351 1.73 -PX1 C6 C7 C8 119.985 1.61 -PX1 C6 C7 N7 120.137 1.67 -PX1 C8 C7 N7 119.878 1.50 -PX1 C7 C8 C9 120.212 1.81 -PX1 C7 C8 H8 120.257 1.50 -PX1 C9 C8 H8 119.531 1.50 -PX1 C8 C9 "C0'" 118.242 1.50 -PX1 C8 C9 C14 119.367 1.53 -PX1 "C0'" C9 C14 122.391 2.03 -PX1 C9 "C0'" "O1'" 125.507 2.08 -PX1 C9 "C0'" H9 117.088 1.50 -PX1 "O1'" "C0'" H9 117.402 1.60 -PX1 C11 N10 C14 118.236 1.50 -PX1 C1 C11 N10 118.679 1.50 -PX1 C1 C11 C12 119.798 1.50 -PX1 N10 C11 C12 121.523 1.50 -PX1 C4 C12 O5 120.865 1.50 -PX1 C4 C12 C11 119.798 1.50 -PX1 O5 C12 C11 119.337 1.50 -PX1 O5 C13 C6 120.651 1.50 -PX1 O5 C13 C14 119.337 1.50 -PX1 C6 C13 C14 120.012 1.50 -PX1 C9 C14 N10 118.465 1.50 -PX1 C9 C14 C13 120.012 1.50 -PX1 N10 C14 C13 121.523 1.50 -PX1 C4 C15 H151 109.469 1.50 -PX1 C4 C15 H152 109.469 1.50 -PX1 C4 C15 H153 109.469 1.50 -PX1 H151 C15 H152 109.180 1.50 -PX1 H151 C15 H153 109.180 1.50 -PX1 H152 C15 H153 109.180 1.50 -PX1 C6 C16 H161 109.749 1.50 -PX1 C6 C16 H162 109.749 1.50 -PX1 C6 C16 H163 109.749 1.50 -PX1 H161 C16 H162 109.180 1.50 -PX1 H161 C16 H163 109.180 1.50 -PX1 H162 C16 H163 109.180 1.50 -PX1 C7 N7 H7N1 119.789 2.29 -PX1 C7 N7 H7N2 119.789 2.29 -PX1 H7N1 N7 H7N2 120.421 3.00 +PX1 C0 C1 C2 120.859 2.00 +PX1 C0 C1 C11 119.085 3.00 +PX1 C2 C1 C11 120.057 1.76 +PX1 C1 C0 O1 122.378 3.00 +PX1 C1 C0 OXT 122.378 3.00 +PX1 O1 C0 OXT 115.243 3.00 +PX1 C0 O1 H4 112.354 3.00 +PX1 C1 C2 N2 120.513 3.00 +PX1 C1 C2 C3 119.699 3.00 +PX1 N2 C2 C3 119.788 3.00 +PX1 C2 N2 H3 115.758 3.00 +PX1 C2 C3 O3 119.662 3.00 +PX1 C2 C3 C4 120.475 1.50 +PX1 O3 C3 C4 119.864 1.50 +PX1 C3 C4 C12 118.505 1.50 +PX1 C3 C4 C15 118.987 1.50 +PX1 C12 C4 C15 122.509 1.50 +PX1 C12 O5 C13 120.181 2.78 +PX1 C7 C6 C13 120.056 1.76 +PX1 C7 C6 C16 120.275 1.50 +PX1 C13 C6 C16 119.669 1.50 +PX1 C6 C7 C8 119.467 3.00 +PX1 C6 C7 N7 120.436 2.43 +PX1 C8 C7 N7 120.096 1.50 +PX1 C7 C8 C9 119.846 3.00 +PX1 C7 C8 H8 120.452 1.50 +PX1 C9 C8 H8 119.702 1.50 +PX1 C8 C9 "C0'" 118.953 3.00 +PX1 C8 C9 C14 119.368 1.50 +PX1 "C0'" C9 C14 121.679 3.00 +PX1 C9 "C0'" "O1'" 117.706 1.50 +PX1 C9 "C0'" "OXT'" 117.706 1.50 +PX1 "O1'" "C0'" "OXT'" 124.588 1.50 +PX1 C11 N10 C14 118.058 1.50 +PX1 C1 C11 N10 120.026 2.63 +PX1 C1 C11 C12 118.568 1.50 +PX1 N10 C11 C12 121.406 1.50 +PX1 C4 C12 O5 117.829 1.50 +PX1 C4 C12 C11 122.697 1.50 +PX1 O5 C12 C11 119.474 1.50 +PX1 O5 C13 C6 117.830 1.77 +PX1 O5 C13 C14 119.474 1.50 +PX1 C6 C13 C14 122.696 1.50 +PX1 C9 C14 N10 120.027 2.63 +PX1 C9 C14 C13 118.567 1.50 +PX1 N10 C14 C13 121.406 1.50 +PX1 C4 C15 H151 109.471 1.50 +PX1 C4 C15 H152 109.471 1.50 +PX1 C4 C15 H153 109.471 1.50 +PX1 H151 C15 H152 109.207 2.17 +PX1 H151 C15 H153 109.207 2.17 +PX1 H152 C15 H153 109.207 2.17 +PX1 C6 C16 H161 109.710 1.50 +PX1 C6 C16 H162 109.710 1.50 +PX1 C6 C16 H163 109.710 1.50 +PX1 H161 C16 H162 109.207 2.17 +PX1 H161 C16 H163 109.207 2.17 +PX1 H162 C16 H163 109.207 2.17 +PX1 C7 N7 H7N1 119.788 3.00 +PX1 C7 N7 H7N2 119.788 3.00 +PX1 H7N1 N7 H7N2 120.423 3.00 +PX1 C0 OXT HXT 112.354 3.00 loop_ _chem_comp_tor.comp_id @@ -185,75 +230,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PX1 sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PX1 const_50 C0 C1 C11 N10 0.000 10.0 2 -PX1 const_18 C0 C1 C2 N2 0.000 10.0 2 -PX1 const_37 N7 C7 C8 C9 180.000 10.0 2 -PX1 sp2_sp2_9 C6 C7 N7 H7N1 180.000 5.0 2 -PX1 const_40 C7 C8 C9 "C0'" 180.000 10.0 2 -PX1 sp2_sp2_13 "O1'" "C0'" C9 C8 180.000 5.0 2 -PX1 const_46 N10 C14 C9 "C0'" 0.000 10.0 2 -PX1 const_sp2_sp2_8 C1 C11 N10 C14 180.000 5.0 2 -PX1 const_10 C9 C14 N10 C11 180.000 10.0 2 -PX1 const_sp2_sp2_3 C1 C11 C12 C4 0.000 5.0 2 -PX1 const_12 O5 C13 C14 C9 180.000 10.0 2 -PX1 sp2_sp2_5 C1 C0 O1 H4 180.000 5.0 2 -PX1 sp2_sp2_7 C1 C2 N2 H3 180.000 5.0 2 -PX1 const_22 N2 C2 C3 O3 0.000 10.0 2 -PX1 const_26 O3 C3 C4 C15 0.000 10.0 2 -PX1 const_30 O5 C12 C4 C15 0.000 10.0 2 -PX1 sp2_sp3_1 C3 C4 C15 H151 150.000 10.0 6 -PX1 const_sp2_sp2_2 C4 C12 O5 C13 180.000 5.0 2 -PX1 const_52 C6 C13 O5 C12 180.000 10.0 2 -PX1 const_34 C16 C6 C7 N7 0.000 10.0 2 -PX1 const_56 O5 C13 C6 C16 0.000 10.0 2 -PX1 sp2_sp3_7 C7 C6 C16 H161 150.000 10.0 6 +PX1 sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PX1 const_0 C0 C1 C11 N10 0.000 0.0 1 +PX1 const_1 C0 C1 C2 N2 0.000 0.0 1 +PX1 const_2 N7 C7 C8 C9 180.000 0.0 1 +PX1 sp2_sp2_2 C6 C7 N7 H7N1 180.000 5.0 2 +PX1 const_3 C7 C8 C9 "C0'" 180.000 0.0 1 +PX1 sp2_sp2_3 "O1'" "C0'" C9 C8 180.000 5.0 2 +PX1 const_4 N10 C14 C9 "C0'" 0.000 0.0 1 +PX1 const_5 C1 C11 N10 C14 180.000 0.0 1 +PX1 const_6 C9 C14 N10 C11 180.000 0.0 1 +PX1 const_7 C1 C11 C12 C4 0.000 0.0 1 +PX1 const_8 O5 C13 C14 C9 180.000 0.0 1 +PX1 sp2_sp2_4 OXT C0 O1 H4 0.000 5.0 2 +PX1 sp2_sp2_5 O1 C0 OXT HXT 0.000 5.0 2 +PX1 sp2_sp2_6 C1 C2 N2 H3 180.000 5.0 2 +PX1 const_9 N2 C2 C3 O3 0.000 0.0 1 +PX1 const_10 O3 C3 C4 C15 0.000 0.0 1 +PX1 const_11 O5 C12 C4 C15 0.000 0.0 1 +PX1 sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PX1 const_12 C4 C12 O5 C13 180.000 0.0 1 +PX1 const_13 C6 C13 O5 C12 180.000 0.0 1 +PX1 const_14 C16 C6 C7 N7 0.000 0.0 1 +PX1 const_15 O5 C13 C6 C16 0.000 0.0 1 +PX1 sp2_sp3_2 C7 C6 C16 H161 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 -PX1 plan-1 C0 0.020 -PX1 plan-1 C1 0.020 -PX1 plan-1 C11 0.020 -PX1 plan-1 C12 0.020 -PX1 plan-1 C13 0.020 -PX1 plan-1 C14 0.020 -PX1 plan-1 C15 0.020 -PX1 plan-1 C2 0.020 -PX1 plan-1 C3 0.020 -PX1 plan-1 C4 0.020 -PX1 plan-1 C6 0.020 -PX1 plan-1 C9 0.020 -PX1 plan-1 N10 0.020 -PX1 plan-1 N2 0.020 -PX1 plan-1 O3 0.020 -PX1 plan-1 O5 0.020 -PX1 plan-2 "C0'" 0.020 -PX1 plan-2 C13 0.020 -PX1 plan-2 C14 0.020 -PX1 plan-2 C16 0.020 -PX1 plan-2 C6 0.020 -PX1 plan-2 C7 0.020 -PX1 plan-2 C8 0.020 -PX1 plan-2 C9 0.020 -PX1 plan-2 H8 0.020 -PX1 plan-2 N10 0.020 -PX1 plan-2 N7 0.020 -PX1 plan-2 O5 0.020 -PX1 plan-3 C0 0.020 -PX1 plan-3 C1 0.020 -PX1 plan-3 H1 0.020 -PX1 plan-3 O1 0.020 -PX1 plan-4 "C0'" 0.020 -PX1 plan-4 C9 0.020 -PX1 plan-4 H9 0.020 -PX1 plan-4 "O1'" 0.020 -PX1 plan-5 C7 0.020 -PX1 plan-5 H7N1 0.020 -PX1 plan-5 H7N2 0.020 -PX1 plan-5 N7 0.020 +PX1 plan-1 C0 0.020 +PX1 plan-1 C1 0.020 +PX1 plan-1 C11 0.020 +PX1 plan-1 C12 0.020 +PX1 plan-1 C15 0.020 +PX1 plan-1 C2 0.020 +PX1 plan-1 C3 0.020 +PX1 plan-1 C4 0.020 +PX1 plan-1 N10 0.020 +PX1 plan-1 N2 0.020 +PX1 plan-1 O3 0.020 +PX1 plan-1 O5 0.020 +PX1 plan-2 "C0'" 0.020 +PX1 plan-2 C13 0.020 +PX1 plan-2 C14 0.020 +PX1 plan-2 C16 0.020 +PX1 plan-2 C6 0.020 +PX1 plan-2 C7 0.020 +PX1 plan-2 C8 0.020 +PX1 plan-2 C9 0.020 +PX1 plan-2 H8 0.020 +PX1 plan-2 N10 0.020 +PX1 plan-2 N7 0.020 +PX1 plan-2 O5 0.020 +PX1 plan-3 C1 0.020 +PX1 plan-3 C11 0.020 +PX1 plan-3 C12 0.020 +PX1 plan-3 C13 0.020 +PX1 plan-3 C14 0.020 +PX1 plan-3 C4 0.020 +PX1 plan-3 C6 0.020 +PX1 plan-3 C9 0.020 +PX1 plan-3 N10 0.020 +PX1 plan-3 O5 0.020 +PX1 plan-4 C0 0.020 +PX1 plan-4 C1 0.020 +PX1 plan-4 O1 0.020 +PX1 plan-4 OXT 0.020 +PX1 plan-5 "C0'" 0.020 +PX1 plan-5 C9 0.020 +PX1 plan-5 "O1'" 0.020 +PX1 plan-5 "OXT'" 0.020 +PX1 plan-6 C7 0.020 +PX1 plan-6 H7N1 0.020 +PX1 plan-6 H7N2 0.020 +PX1 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 +PX1 ring-1 C1 YES +PX1 ring-1 C2 YES +PX1 ring-1 C3 YES +PX1 ring-1 C4 YES +PX1 ring-1 C11 YES +PX1 ring-1 C12 YES +PX1 ring-2 C6 YES +PX1 ring-2 C7 YES +PX1 ring-2 C8 YES +PX1 ring-2 C9 YES +PX1 ring-2 C13 YES +PX1 ring-2 C14 YES +PX1 ring-3 O5 YES +PX1 ring-3 N10 YES +PX1 ring-3 C11 YES +PX1 ring-3 C12 YES +PX1 ring-3 C13 YES +PX1 ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -261,20 +337,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PX1 SMILES ACDLabs 12.01 O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=C\O -PX1 SMILES_CANONICAL CACTVS 3.370 Cc1c(N)cc(C=O)c2N=C3C(=C(C)C(=O)C(=N)\C3=C/O)Oc12 -PX1 SMILES CACTVS 3.370 Cc1c(N)cc(C=O)c2N=C3C(=C(C)C(=O)C(=N)C3=CO)Oc12 -PX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C/1\C(=CO)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C=O" -PX1 SMILES "OpenEye OEToolkits" 1.7.2 Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=CO)C3=N2)C)C=O)N -PX1 InChI InChI 1.03 InChI=1S/C16H13N3O4/c1-6-10(17)3-8(4-20)12-15(6)23-16-7(2)14(22)11(18)9(5-21)13(16)19-12/h3-5,18,21H,17H2,1-2H3/b9-5?,18-11- -PX1 InChIKey InChI 1.03 PZGNXKJNUKVXRH-VAHUQRLUSA-N +PX1 SMILES ACDLabs 12.01 "O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=C\O" +PX1 InChI InChI 1.06 "InChI=1S/C16H13N3O6/c1-4-7(17)3-6(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3,18,23-24H,17H2,1-2H3,(H,21,22)/b18-9-" +PX1 InChIKey InChI 1.06 LOBCIKZSYRQAOC-NVMNQCDNSA-N +PX1 SMILES_CANONICAL CACTVS 3.385 "Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)C3=C(O)O)Oc12" +PX1 SMILES CACTVS 3.385 "Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)C3=C(O)O)Oc12" +PX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/C(=C(O)O)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C(=O)O" +PX1 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=C(O)O)C3=N2)C)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 -PX1 acedrg 243 "dictionary generator" -PX1 acedrg_database 11 "data source" -PX1 rdkit 2017.03.2 "Chemoinformatics tool" -PX1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PX1 acedrg 314 "dictionary generator" +PX1 acedrg_database 12 "data source" +PX1 rdkit 2023.03.3 "Chemoinformatics tool" +PX1 servalcat 0.4.102 'optimization tool' diff --git a/p/PXA.cif b/p/PXA.cif index a7103bde4a..ea64cd198f 100644 --- a/p/PXA.cif +++ b/p/PXA.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PXA PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-AZA)PHENOXAZINE NON-POLYMER 33 22 . +PXA PXA "2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-AZA)PHENOXAZINE" NON-POLYMER 33 24 . data_comp_PXA loop_ @@ -20,85 +20,123 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PXA C1 C1 C CR6 0 3.038 23.686 10.782 -PXA C0 C C C1 0 3.127 22.240 10.518 -PXA O1 O O O 0 2.355 21.399 10.932 -PXA C2 C2 C CR6 0 2.747 24.601 9.720 -PXA N2 N2 N NH2 0 2.540 24.168 8.413 -PXA C3 C3 C CR6 0 2.666 26.039 10.020 -PXA O3 O3 O O 0 2.411 26.856 9.092 -PXA C4 C4 C CR6 0 2.879 26.521 11.384 -PXA O5 O5 O O2 0 3.367 26.027 13.701 -PXA C6 C6 C CR6 0 3.859 25.516 16.029 -PXA C7 C7 C CR16 0 4.135 24.544 16.985 -PXA N8 N8 N NRD6 0 4.207 23.230 16.693 -PXA C9 C9 C CR6 0 4.007 22.804 15.431 -PXA "C0'" "C'" C C1 0 4.103 21.326 15.180 -PXA "O1'" "O'" O O 0 3.534 20.546 15.911 -PXA N10 N10 N NRD6 0 3.519 23.298 13.117 -PXA C11 C11 C CR66 0 3.246 24.187 12.134 -PXA C12 C12 C CR66 0 3.162 25.602 12.409 -PXA C13 C13 C CR66 0 3.644 25.124 14.700 -PXA C14 C14 C CR66 0 3.716 23.743 14.379 -PXA C15 C15 C CH3 0 2.789 28.005 11.661 -PXA C16 C16 C CH3 0 3.799 26.960 16.446 -PXA H1 H H H 0 3.852 21.942 9.977 -PXA HN21 HN21 H H 0 3.033 24.493 7.764 -PXA HN22 HN22 H H 0 1.919 23.574 8.244 -PXA H7 H7 H H 0 4.279 24.818 17.877 -PXA "H1'" "H'" H H 0 4.611 21.014 14.441 -PXA H151 H151 H H 0 2.989 28.189 12.593 -PXA H152 H152 H H 0 1.890 28.318 11.460 -PXA H153 H153 H H 0 3.426 28.479 11.099 -PXA H161 H161 H H 0 3.592 27.526 15.685 -PXA H162 H162 H H 0 4.658 27.228 16.816 -PXA H163 H163 H H 0 3.112 27.075 17.124 +PXA C1 C1 C CR6 0 2.189 1.177 0.408 +PXA C0 C C C 0 2.471 2.657 0.669 +PXA O1 O O O 0 1.511 3.460 0.705 +PXA C2 C2 C CR6 0 3.235 0.235 0.361 +PXA N2 N2 N NH2 0 4.550 0.534 0.539 +PXA C3 C3 C CR6 0 2.946 -1.182 0.109 +PXA O3 O3 O O 0 3.895 -1.996 0.072 +PXA C4 C4 C CR6 0 1.645 -1.632 -0.090 +PXA O5 O5 O O 0 -0.630 -1.189 -0.249 +PXA C6 C6 C CR6 0 -2.972 -0.780 -0.419 +PXA C7 C7 C CR16 0 -3.996 0.149 -0.371 +PXA N8 N8 N NRD6 0 -3.782 1.453 -0.145 +PXA C9 C9 C CR6 0 -2.575 1.963 0.055 +PXA "C0'" C' C C 0 -2.529 3.464 0.298 +PXA "O1'" O' O O 0 -1.431 4.037 0.497 +PXA N10 N10 N NRD6 0 -0.192 1.525 0.225 +PXA C11 C11 C CR66 0 0.847 0.678 0.195 +PXA C12 C12 C CR66 0 0.644 -0.729 -0.048 +PXA C13 C13 C CR66 0 -1.679 -0.312 -0.215 +PXA C14 C14 C CR66 0 -1.431 1.065 0.028 +PXA C15 C15 C CH3 0 1.419 -3.098 -0.347 +PXA C16 C16 C CH3 0 -3.247 -2.238 -0.675 +PXA "OXT'" OXT' O OC -1 -3.617 4.096 0.290 +PXA OXT OXT O OC -1 3.665 3.000 0.837 +PXA HN21 HN21 H H 0 5.156 -0.105 0.497 +PXA HN22 HN22 H H 0 4.816 1.356 0.697 +PXA H7 H7 H H 0 -4.881 -0.151 -0.508 +PXA H151 H151 H H 0 0.497 -3.333 -0.168 +PXA H152 H152 H H 0 1.985 -3.627 0.236 +PXA H153 H153 H H 0 1.629 -3.301 -1.271 +PXA H161 H161 H H 0 -2.612 -2.585 -1.321 +PXA H162 H162 H H 0 -4.146 -2.353 -1.024 +PXA H163 H163 H H 0 -3.162 -2.737 0.153 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PXA C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PXA C0 C(C[6a]C[6a,6a]C[6a])(O)2 +PXA O1 O(CC[6a]O) +PXA C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|C<4>,1|N<2>} +PXA N2 N(C[6a]C[6a]2)(H)2 +PXA C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} +PXA O3 O(C[6a]C[6a]2) +PXA C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|N<3>,2|C<3>} +PXA O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} +PXA C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]N[6a]H)(CH3){1|N<2>,2|C<3>} +PXA C7 C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +PXA N8 N[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>} +PXA C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a])(COO){1|H<1>,1|O<2>,2|C<3>} +PXA "C0'" C(C[6a]C[6a,6a]N[6a])(O)2 +PXA "O1'" O(CC[6a]O) +PXA N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,1|O<2>,5|C<3>} +PXA C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>} +PXA C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} +PXA C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +PXA C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]N[6a]C){1|C<4>,3|C<3>} +PXA C15 C(C[6a]C[6a,6a]C[6a])(H)3 +PXA C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PXA "OXT'" O(CC[6a]O) +PXA OXT O(CC[6a]O) +PXA HN21 H(NC[6a]H) +PXA HN22 H(NC[6a]H) +PXA H7 H(C[6a]C[6a]N[6a]) +PXA H151 H(CC[6a]HH) +PXA H152 H(CC[6a]HH) +PXA H153 H(CC[6a]HH) +PXA H161 H(CC[6a]HH) +PXA H162 H(CC[6a]HH) +PXA H163 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 -PXA C1 C0 SINGLE n 1.469 0.0145 1.469 0.0145 -PXA C1 C2 DOUBLE y 1.429 0.0137 1.429 0.0137 -PXA C1 C11 SINGLE y 1.437 0.0196 1.437 0.0196 -PXA C0 O1 DOUBLE n 1.214 0.0198 1.214 0.0198 -PXA C2 N2 SINGLE n 1.388 0.0200 1.388 0.0200 -PXA C2 C3 SINGLE y 1.466 0.0191 1.466 0.0191 -PXA C3 O3 DOUBLE n 1.259 0.0179 1.259 0.0179 -PXA C3 C4 SINGLE y 1.453 0.0149 1.453 0.0149 -PXA C4 C12 DOUBLE y 1.397 0.0100 1.397 0.0100 -PXA C4 C15 SINGLE n 1.507 0.0123 1.507 0.0123 -PXA O5 C12 SINGLE y 1.371 0.0100 1.371 0.0100 -PXA O5 C13 SINGLE y 1.371 0.0100 1.371 0.0100 -PXA C6 C7 SINGLE y 1.382 0.0133 1.382 0.0133 -PXA C6 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -PXA C6 C16 SINGLE n 1.502 0.0100 1.502 0.0100 -PXA C7 N8 DOUBLE y 1.338 0.0125 1.338 0.0125 -PXA N8 C9 SINGLE y 1.341 0.0106 1.341 0.0106 -PXA C9 "C0'" SINGLE n 1.497 0.0200 1.497 0.0200 -PXA C9 C14 DOUBLE y 1.428 0.0186 1.428 0.0186 -PXA "C0'" "O1'" DOUBLE n 1.211 0.0153 1.211 0.0153 -PXA N10 C11 DOUBLE y 1.347 0.0114 1.347 0.0114 -PXA N10 C14 SINGLE y 1.347 0.0114 1.347 0.0114 -PXA C11 C12 SINGLE y 1.409 0.0200 1.409 0.0200 -PXA C13 C14 SINGLE y 1.409 0.0200 1.409 0.0200 -PXA C0 H1 SINGLE n 1.082 0.0130 0.953 0.0200 -PXA N2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -PXA N2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 -PXA C7 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -PXA "C0'" "H1'" SINGLE n 1.082 0.0130 0.949 0.0200 -PXA C15 H151 SINGLE n 1.089 0.0100 0.973 0.0200 -PXA C15 H152 SINGLE n 1.089 0.0100 0.973 0.0200 -PXA C15 H153 SINGLE n 1.089 0.0100 0.973 0.0200 -PXA C16 H161 SINGLE n 1.089 0.0100 0.973 0.0200 -PXA C16 H162 SINGLE n 1.089 0.0100 0.973 0.0200 -PXA C16 H163 SINGLE n 1.089 0.0100 0.973 0.0200 +PXA C1 C0 SINGLE n 1.509 0.0147 1.509 0.0147 +PXA C1 C2 DOUBLE y 1.402 0.0100 1.402 0.0100 +PXA C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 +PXA C0 O1 DOUBLE n 1.252 0.0135 1.252 0.0135 +PXA C2 N2 SINGLE n 1.345 0.0200 1.345 0.0200 +PXA C2 C3 SINGLE y 1.470 0.0200 1.470 0.0200 +PXA C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 +PXA C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 +PXA C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 +PXA C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +PXA O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 +PXA O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 +PXA C6 C7 SINGLE y 1.384 0.0148 1.384 0.0148 +PXA C6 C13 DOUBLE y 1.397 0.0200 1.397 0.0200 +PXA C6 C16 SINGLE n 1.503 0.0126 1.503 0.0126 +PXA C7 N8 DOUBLE y 1.338 0.0137 1.338 0.0137 +PXA N8 C9 SINGLE y 1.322 0.0100 1.322 0.0100 +PXA C9 "C0'" SINGLE n 1.516 0.0100 1.516 0.0100 +PXA C9 C14 DOUBLE y 1.437 0.0200 1.437 0.0200 +PXA "C0'" "O1'" DOUBLE n 1.255 0.0175 1.255 0.0175 +PXA N10 C11 DOUBLE y 1.329 0.0200 1.329 0.0200 +PXA N10 C14 SINGLE y 1.329 0.0200 1.329 0.0200 +PXA C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 +PXA C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 +PXA "C0'" "OXT'" SINGLE n 1.255 0.0175 1.255 0.0175 +PXA C0 OXT SINGLE n 1.252 0.0135 1.252 0.0135 +PXA N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +PXA N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 +PXA C7 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +PXA C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 +PXA C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 +PXA C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 +PXA C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 +PXA C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 +PXA C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -107,63 +145,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PXA C0 C1 C2 120.886 2.32 -PXA C0 C1 C11 118.824 2.03 -PXA C2 C1 C11 120.291 1.50 -PXA C1 C0 O1 125.507 2.08 -PXA C1 C0 H1 117.088 1.50 -PXA O1 C0 H1 117.402 1.60 -PXA C1 C2 N2 121.480 1.50 -PXA C1 C2 C3 119.858 1.80 -PXA N2 C2 C3 118.662 1.50 -PXA C2 N2 HN21 119.789 2.29 -PXA C2 N2 HN22 119.789 2.29 -PXA HN21 N2 HN22 120.421 3.00 -PXA C2 C3 O3 119.594 2.16 -PXA C2 C3 C4 120.530 1.50 -PXA O3 C3 C4 119.876 1.74 -PXA C3 C4 C12 119.540 1.50 -PXA C3 C4 C15 120.142 1.50 -PXA C12 C4 C15 120.319 1.73 -PXA C12 O5 C13 120.045 1.50 -PXA C7 C6 C13 119.944 1.50 -PXA C7 C6 C16 120.008 1.50 -PXA C13 C6 C16 120.048 1.73 -PXA C6 C7 N8 121.953 1.50 -PXA C6 C7 H7 118.998 1.50 -PXA N8 C7 H7 119.049 1.50 -PXA C7 N8 C9 118.378 1.50 -PXA N8 C9 "C0'" 117.707 1.86 -PXA N8 C9 C14 120.637 1.87 -PXA "C0'" C9 C14 121.656 2.03 -PXA C9 "C0'" "O1'" 119.984 1.71 -PXA C9 "C0'" "H1'" 119.354 3.00 -PXA "O1'" "C0'" "H1'" 120.662 1.71 -PXA C11 N10 C14 118.236 1.50 -PXA C1 C11 N10 118.587 1.50 -PXA C1 C11 C12 119.891 1.50 -PXA N10 C11 C12 121.523 1.50 -PXA C4 C12 O5 120.772 1.50 -PXA C4 C12 C11 119.891 1.50 -PXA O5 C12 C11 119.337 1.50 -PXA O5 C13 C6 121.119 1.50 -PXA O5 C13 C14 119.337 1.50 -PXA C6 C13 C14 119.544 1.50 -PXA C9 C14 N10 118.933 1.50 -PXA C9 C14 C13 119.544 1.50 -PXA N10 C14 C13 121.523 1.50 -PXA C4 C15 H151 109.469 1.50 -PXA C4 C15 H152 109.469 1.50 -PXA C4 C15 H153 109.469 1.50 -PXA H151 C15 H152 109.180 1.50 -PXA H151 C15 H153 109.180 1.50 -PXA H152 C15 H153 109.180 1.50 -PXA C6 C16 H161 109.749 1.50 -PXA C6 C16 H162 109.749 1.50 -PXA C6 C16 H163 109.749 1.50 -PXA H161 C16 H162 109.180 1.50 -PXA H161 C16 H163 109.180 1.50 -PXA H162 C16 H163 109.180 1.50 +PXA C0 C1 C2 122.070 3.00 +PXA C0 C1 C11 119.255 3.00 +PXA C2 C1 C11 118.674 3.00 +PXA C1 C0 O1 117.488 1.50 +PXA C1 C0 OXT 117.488 1.50 +PXA O1 C0 OXT 125.024 1.50 +PXA C1 C2 N2 121.932 3.00 +PXA C1 C2 C3 119.909 3.00 +PXA N2 C2 C3 118.160 2.11 +PXA C2 N2 HN21 119.788 3.00 +PXA C2 N2 HN22 119.788 3.00 +PXA HN21 N2 HN22 120.423 3.00 +PXA C2 C3 O3 120.305 3.00 +PXA C2 C3 C4 120.617 1.72 +PXA O3 C3 C4 119.078 1.50 +PXA C3 C4 C12 118.848 1.50 +PXA C3 C4 C15 118.815 1.50 +PXA C12 C4 C15 122.337 1.50 +PXA C12 O5 C13 120.181 2.78 +PXA C7 C6 C13 119.065 1.76 +PXA C7 C6 C16 119.750 2.92 +PXA C13 C6 C16 121.185 1.50 +PXA C6 C7 N8 122.723 1.50 +PXA C6 C7 H7 118.335 1.50 +PXA N8 C7 H7 118.943 1.50 +PXA C7 N8 C9 118.077 3.00 +PXA N8 C9 "C0'" 118.082 3.00 +PXA N8 C9 C14 119.764 3.00 +PXA "C0'" C9 C14 122.154 3.00 +PXA C9 "C0'" "O1'" 117.647 3.00 +PXA C9 "C0'" "OXT'" 117.647 3.00 +PXA "O1'" "C0'" "OXT'" 124.707 2.55 +PXA C11 N10 C14 118.058 1.50 +PXA C1 C11 N10 119.683 2.63 +PXA C1 C11 C12 118.911 1.50 +PXA N10 C11 C12 121.406 1.50 +PXA C4 C12 O5 117.485 1.50 +PXA C4 C12 C11 123.040 1.50 +PXA O5 C12 C11 119.474 1.50 +PXA O5 C13 C6 118.820 1.77 +PXA O5 C13 C14 119.474 1.50 +PXA C6 C13 C14 121.706 1.50 +PXA C9 C14 N10 119.928 1.50 +PXA C9 C14 C13 118.666 1.72 +PXA N10 C14 C13 121.406 1.50 +PXA C4 C15 H151 109.471 1.50 +PXA C4 C15 H152 109.471 1.50 +PXA C4 C15 H153 109.471 1.50 +PXA H151 C15 H152 109.207 2.17 +PXA H151 C15 H153 109.207 2.17 +PXA H152 C15 H153 109.207 2.17 +PXA C6 C16 H161 109.710 1.50 +PXA C6 C16 H162 109.710 1.50 +PXA C6 C16 H163 109.710 1.50 +PXA H161 C16 H162 109.207 2.17 +PXA H161 C16 H163 109.207 2.17 +PXA H162 C16 H163 109.207 2.17 loop_ _chem_comp_tor.comp_id @@ -175,72 +213,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PXA sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PXA const_46 C0 C1 C11 N10 0.000 10.0 2 -PXA const_18 C0 C1 C2 N2 0.000 10.0 2 -PXA const_35 C6 C7 N8 C9 0.000 10.0 2 -PXA const_38 "C0'" C9 N8 C7 180.000 10.0 2 -PXA sp2_sp2_10 "O1'" "C0'" C9 N8 0.000 5.0 2 -PXA const_42 N10 C14 C9 "C0'" 0.000 10.0 2 -PXA const_sp2_sp2_8 C1 C11 N10 C14 180.000 5.0 2 -PXA const_10 C9 C14 N10 C11 180.000 10.0 2 -PXA const_sp2_sp2_3 C1 C11 C12 C4 0.000 5.0 2 -PXA const_12 O5 C13 C14 C9 180.000 10.0 2 -PXA sp2_sp2_5 C1 C2 N2 HN21 180.000 5.0 2 -PXA const_22 N2 C2 C3 O3 0.000 10.0 2 -PXA const_26 O3 C3 C4 C15 0.000 10.0 2 -PXA const_30 O5 C12 C4 C15 0.000 10.0 2 -PXA sp2_sp3_1 C3 C4 C15 H151 150.000 10.0 6 -PXA const_sp2_sp2_2 C4 C12 O5 C13 180.000 5.0 2 -PXA const_48 C6 C13 O5 C12 180.000 10.0 2 -PXA const_33 C16 C6 C7 N8 180.000 10.0 2 -PXA const_52 O5 C13 C6 C16 0.000 10.0 2 -PXA sp2_sp3_7 C7 C6 C16 H161 150.000 10.0 6 +PXA sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PXA const_0 C0 C1 C11 N10 0.000 0.0 1 +PXA const_1 C0 C1 C2 N2 0.000 0.0 1 +PXA const_2 C6 C7 N8 C9 0.000 0.0 1 +PXA const_3 "C0'" C9 N8 C7 180.000 0.0 1 +PXA sp2_sp2_2 "O1'" "C0'" C9 N8 0.000 5.0 2 +PXA const_4 N10 C14 C9 "C0'" 0.000 0.0 1 +PXA const_5 C1 C11 N10 C14 180.000 0.0 1 +PXA const_6 C9 C14 N10 C11 180.000 0.0 1 +PXA const_7 C1 C11 C12 C4 0.000 0.0 1 +PXA const_8 O5 C13 C14 C9 180.000 0.0 1 +PXA sp2_sp2_3 C1 C2 N2 HN21 180.000 5.0 2 +PXA const_9 N2 C2 C3 O3 0.000 0.0 1 +PXA const_10 O3 C3 C4 C15 0.000 0.0 1 +PXA const_11 O5 C12 C4 C15 0.000 0.0 1 +PXA sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PXA const_12 C4 C12 O5 C13 180.000 0.0 1 +PXA const_13 C6 C13 O5 C12 180.000 0.0 1 +PXA const_14 C16 C6 C7 N8 180.000 0.0 1 +PXA const_15 O5 C13 C6 C16 0.000 0.0 1 +PXA sp2_sp3_2 C7 C6 C16 H161 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 -PXA plan-1 C0 0.020 -PXA plan-1 C1 0.020 -PXA plan-1 C11 0.020 -PXA plan-1 C12 0.020 -PXA plan-1 C13 0.020 -PXA plan-1 C14 0.020 -PXA plan-1 C15 0.020 -PXA plan-1 C2 0.020 -PXA plan-1 C3 0.020 -PXA plan-1 C4 0.020 -PXA plan-1 C6 0.020 -PXA plan-1 C9 0.020 -PXA plan-1 N10 0.020 -PXA plan-1 N2 0.020 -PXA plan-1 O3 0.020 -PXA plan-1 O5 0.020 -PXA plan-2 "C0'" 0.020 -PXA plan-2 C13 0.020 -PXA plan-2 C14 0.020 -PXA plan-2 C16 0.020 -PXA plan-2 C6 0.020 -PXA plan-2 C7 0.020 -PXA plan-2 C9 0.020 -PXA plan-2 H7 0.020 -PXA plan-2 N10 0.020 -PXA plan-2 N8 0.020 -PXA plan-2 O5 0.020 -PXA plan-3 C0 0.020 -PXA plan-3 C1 0.020 -PXA plan-3 H1 0.020 -PXA plan-3 O1 0.020 -PXA plan-4 C2 0.020 -PXA plan-4 HN21 0.020 -PXA plan-4 HN22 0.020 -PXA plan-4 N2 0.020 -PXA plan-5 "C0'" 0.020 -PXA plan-5 C9 0.020 -PXA plan-5 "H1'" 0.020 -PXA plan-5 "O1'" 0.020 +PXA plan-1 C0 0.020 +PXA plan-1 C1 0.020 +PXA plan-1 C11 0.020 +PXA plan-1 C12 0.020 +PXA plan-1 C15 0.020 +PXA plan-1 C2 0.020 +PXA plan-1 C3 0.020 +PXA plan-1 C4 0.020 +PXA plan-1 N10 0.020 +PXA plan-1 N2 0.020 +PXA plan-1 O3 0.020 +PXA plan-1 O5 0.020 +PXA plan-2 "C0'" 0.020 +PXA plan-2 C13 0.020 +PXA plan-2 C14 0.020 +PXA plan-2 C16 0.020 +PXA plan-2 C6 0.020 +PXA plan-2 C7 0.020 +PXA plan-2 C9 0.020 +PXA plan-2 H7 0.020 +PXA plan-2 N10 0.020 +PXA plan-2 N8 0.020 +PXA plan-2 O5 0.020 +PXA plan-3 C1 0.020 +PXA plan-3 C11 0.020 +PXA plan-3 C12 0.020 +PXA plan-3 C13 0.020 +PXA plan-3 C14 0.020 +PXA plan-3 C4 0.020 +PXA plan-3 C6 0.020 +PXA plan-3 C9 0.020 +PXA plan-3 N10 0.020 +PXA plan-3 O5 0.020 +PXA plan-4 C0 0.020 +PXA plan-4 C1 0.020 +PXA plan-4 O1 0.020 +PXA plan-4 OXT 0.020 +PXA plan-5 C2 0.020 +PXA plan-5 HN21 0.020 +PXA plan-5 HN22 0.020 +PXA plan-5 N2 0.020 +PXA plan-6 "C0'" 0.020 +PXA plan-6 C9 0.020 +PXA plan-6 "O1'" 0.020 +PXA plan-6 "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 +PXA ring-1 C1 YES +PXA ring-1 C2 YES +PXA ring-1 C3 YES +PXA ring-1 C4 YES +PXA ring-1 C11 YES +PXA ring-1 C12 YES +PXA ring-2 C6 YES +PXA ring-2 C7 YES +PXA ring-2 N8 YES +PXA ring-2 C9 YES +PXA ring-2 C13 YES +PXA ring-2 C14 YES +PXA ring-3 O5 YES +PXA ring-3 N10 YES +PXA ring-3 C11 YES +PXA ring-3 C12 YES +PXA ring-3 C13 YES +PXA ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -248,20 +316,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PXA SMILES ACDLabs 10.04 O=CC=2C1=Nc3c(ncc(c3OC1=C(C(=O)C=2N)C)C)C=O -PXA SMILES_CANONICAL CACTVS 3.341 Cc1cnc(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12 -PXA SMILES CACTVS 3.341 Cc1cnc(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12 -PXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O -PXA SMILES "OpenEye OEToolkits" 1.5.0 Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O -PXA InChI InChI 1.03 InChI=1S/C15H11N3O4/c1-6-3-17-9(5-20)12-14(6)22-15-7(2)13(21)10(16)8(4-19)11(15)18-12/h3-5H,16H2,1-2H3 -PXA InChIKey InChI 1.03 OUQHVIJNCRNPSK-UHFFFAOYSA-N +PXA SMILES ACDLabs 10.04 "O=CC=2C1=Nc3c(ncc(c3OC1=C(C(=O)C=2N)C)C)C=O" +PXA InChI InChI 1.06 "InChI=1S/C15H11N3O6/c1-4-3-17-10(15(22)23)9-12(4)24-13-5(2)11(19)7(16)6(14(20)21)8(13)18-9/h3H,16H2,1-2H3,(H,20,21)(H,22,23)" +PXA InChIKey InChI 1.06 HKYXOCMZOYRJAU-UHFFFAOYSA-N +PXA SMILES_CANONICAL CACTVS 3.385 "Cc1cnc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12" +PXA SMILES CACTVS 3.385 "Cc1cnc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12" +PXA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O" +PXA SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)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 -PXA acedrg 243 "dictionary generator" -PXA acedrg_database 11 "data source" -PXA rdkit 2017.03.2 "Chemoinformatics tool" -PXA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PXA acedrg 314 "dictionary generator" +PXA acedrg_database 12 "data source" +PXA rdkit 2023.03.3 "Chemoinformatics tool" +PXA servalcat 0.4.102 'optimization tool' diff --git a/p/PXF.cif b/p/PXF.cif index b24284b99b..e7b34e1be3 100644 --- a/p/PXF.cif +++ b/p/PXF.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PXF PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE NON-POLYMER 34 23 . +PXF PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE NON-POLYMER 34 25 . data_comp_PXF loop_ @@ -20,87 +20,126 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PXF C1 C1 C CR6 0 3.434 23.449 10.433 -PXF C0 C C C1 0 3.503 21.995 10.213 -PXF O1 O O O 0 2.657 21.190 10.544 -PXF C2 C2 C CR6 0 3.315 24.347 9.325 -PXF N2 N2 N NH2 0 3.260 23.890 8.011 -PXF C3 C3 C CR6 0 3.249 25.793 9.584 -PXF O3 O3 O O 0 3.143 26.596 8.615 -PXF C4 C4 C CR6 0 3.304 26.300 10.954 -PXF O5 O5 O O2 0 3.475 25.848 13.325 -PXF C6 C6 C CR6 0 3.646 25.417 15.705 -PXF C7 C7 C CR16 0 3.762 24.502 16.740 -PXF C8 C8 C CR6 0 3.824 23.143 16.498 -PXF F8 F8 F F 0 3.936 22.303 17.544 -PXF C9 C9 C CR6 0 3.773 22.642 15.207 -PXF "C0'" "C'" C C1 0 3.842 21.190 14.979 -PXF "O1'" "O'" O O 0 4.712 20.613 14.360 -PXF N10 N10 N NRD6 0 3.601 23.094 12.828 -PXF C11 C11 C CR66 0 3.488 23.975 11.790 -PXF C12 C12 C CR66 0 3.421 25.398 12.026 -PXF C13 C13 C CR66 0 3.590 24.970 14.376 -PXF C14 C14 C CR66 0 3.652 23.574 14.104 -PXF C15 C15 C CH3 0 3.233 27.793 11.189 -PXF C16 C16 C CH3 0 3.584 26.879 16.057 -PXF H1 H H H 0 4.279 21.659 9.773 -PXF HN21 HN21 H H 0 3.842 24.183 7.424 -PXF HN22 HN22 H H 0 2.644 23.312 7.776 -PXF H7 H7 H H 0 3.798 24.830 17.630 -PXF "H1'" "H'" H H 0 3.143 20.659 15.351 -PXF H151 H151 H H 0 3.286 27.991 12.137 -PXF H152 H152 H H 0 2.394 28.137 10.837 -PXF H153 H153 H H 0 3.973 28.228 10.730 -PXF H161 H161 H H 0 3.488 27.419 15.257 -PXF H162 H162 H H 0 4.401 27.138 16.519 -PXF H163 H163 H H 0 2.824 27.041 16.642 +PXF C1 C1 C CR6 0 2.225 -1.353 0.270 +PXF C0 C C C 0 2.400 -2.763 0.834 +PXF O1 O O O 0 3.561 -3.232 0.877 +PXF C2 C2 C CR6 0 3.335 -0.619 -0.193 +PXF N2 N2 N NH2 0 4.617 -1.073 -0.187 +PXF C3 C3 C CR6 0 3.157 0.734 -0.732 +PXF O3 O3 O O 0 4.160 1.362 -1.134 +PXF C4 C4 C CR6 0 1.900 1.325 -0.802 +PXF O5 O5 O O 0 -0.390 1.221 -0.428 +PXF C6 C6 C CR6 0 -2.724 1.222 -0.092 +PXF C7 C7 C CR16 0 -3.849 0.553 0.344 +PXF C8 C8 C CR6 0 -3.787 -0.717 0.866 +PXF F8 F8 F F 0 -4.942 -1.289 1.271 +PXF C9 C9 C CR6 0 -2.581 -1.413 0.985 +PXF "C0'" C' C C 0 -2.610 -2.817 1.574 +PXF "O1'" O' O O 0 -1.530 -3.440 1.685 +PXF N10 N10 N NRD6 0 -0.173 -1.351 0.613 +PXF C11 C11 C CR66 0 0.930 -0.708 0.187 +PXF C12 C12 C CR66 0 0.838 0.622 -0.355 +PXF C13 C13 C CR66 0 -1.504 0.559 0.008 +PXF C14 C14 C CR66 0 -1.375 -0.753 0.537 +PXF C15 C15 C CH3 0 1.785 2.717 -1.363 +PXF C16 C16 C CH3 0 -2.832 2.614 -0.660 +PXF "OXT'" OXT' O OC -1 -3.717 -3.290 1.923 +PXF OXT OXT O OC -1 1.389 -3.389 1.223 +PXF HN21 HN21 H H 0 5.267 -0.560 -0.492 +PXF HN22 HN22 H H 0 4.820 -1.872 0.115 +PXF H7 H7 H H 0 -4.687 0.996 0.280 +PXF H151 H151 H H 0 0.877 2.891 -1.649 +PXF H152 H152 H H 0 2.369 2.813 -2.131 +PXF H153 H153 H H 0 2.038 3.362 -0.684 +PXF H161 H161 H H 0 -2.147 3.179 -0.270 +PXF H162 H162 H H 0 -3.704 2.990 -0.460 +PXF H163 H163 H H 0 -2.711 2.581 -1.622 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PXF C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PXF C0 C(C[6a]C[6a,6a]C[6a])(O)2 +PXF O1 O(CC[6a]O) +PXF C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|C<4>,1|N<2>} +PXF N2 N(C[6a]C[6a]2)(H)2 +PXF C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} +PXF O3 O(C[6a]C[6a]2) +PXF C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|N<3>,2|C<3>} +PXF O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} +PXF C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CH3){1|F<1>,1|N<2>,2|C<3>} +PXF C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]F)(H){1|O<2>,2|C<3>} +PXF C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|N<2>} +PXF F8 F(C[6a]C[6a]2) +PXF C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]F)(COO){1|H<1>,1|O<2>,2|C<3>} +PXF "C0'" C(C[6a]C[6a,6a]C[6a])(O)2 +PXF "O1'" O(CC[6a]O) +PXF N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|O<2>,6|C<3>} +PXF C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>} +PXF C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} +PXF C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>} +PXF C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|F<1>,3|C<3>} +PXF C15 C(C[6a]C[6a,6a]C[6a])(H)3 +PXF C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PXF "OXT'" O(CC[6a]O) +PXF OXT O(CC[6a]O) +PXF HN21 H(NC[6a]H) +PXF HN22 H(NC[6a]H) +PXF H7 H(C[6a]C[6a]2) +PXF H151 H(CC[6a]HH) +PXF H152 H(CC[6a]HH) +PXF H153 H(CC[6a]HH) +PXF H161 H(CC[6a]HH) +PXF H162 H(CC[6a]HH) +PXF H163 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 -PXF C1 C0 SINGLE n 1.469 0.0145 1.469 0.0145 -PXF C1 C2 DOUBLE y 1.429 0.0137 1.429 0.0137 -PXF C1 C11 SINGLE y 1.437 0.0196 1.437 0.0196 -PXF C0 O1 DOUBLE n 1.214 0.0198 1.214 0.0198 -PXF C2 N2 SINGLE n 1.388 0.0200 1.388 0.0200 -PXF C2 C3 SINGLE y 1.466 0.0191 1.466 0.0191 -PXF C3 O3 DOUBLE n 1.259 0.0179 1.259 0.0179 -PXF C3 C4 SINGLE y 1.453 0.0149 1.453 0.0149 -PXF C4 C12 DOUBLE y 1.397 0.0100 1.397 0.0100 -PXF C4 C15 SINGLE n 1.507 0.0123 1.507 0.0123 -PXF O5 C12 SINGLE y 1.371 0.0100 1.371 0.0100 -PXF O5 C13 SINGLE y 1.371 0.0100 1.371 0.0100 -PXF C6 C7 SINGLE y 1.380 0.0100 1.380 0.0100 -PXF C6 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -PXF C6 C16 SINGLE n 1.502 0.0100 1.502 0.0100 -PXF C7 C8 DOUBLE y 1.376 0.0100 1.376 0.0100 -PXF C8 F8 SINGLE n 1.346 0.0102 1.346 0.0102 -PXF C8 C9 SINGLE y 1.380 0.0123 1.380 0.0123 -PXF C9 "C0'" SINGLE n 1.469 0.0145 1.469 0.0145 -PXF C9 C14 DOUBLE y 1.437 0.0196 1.437 0.0196 -PXF "C0'" "O1'" DOUBLE n 1.214 0.0198 1.214 0.0198 -PXF N10 C11 DOUBLE y 1.349 0.0200 1.349 0.0200 -PXF N10 C14 SINGLE y 1.349 0.0200 1.349 0.0200 -PXF C11 C12 SINGLE y 1.409 0.0200 1.409 0.0200 -PXF C13 C14 SINGLE y 1.409 0.0200 1.409 0.0200 -PXF C0 H1 SINGLE n 1.082 0.0130 0.953 0.0200 -PXF N2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -PXF N2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 -PXF C7 H7 SINGLE n 1.082 0.0130 0.950 0.0100 -PXF "C0'" "H1'" SINGLE n 1.082 0.0130 0.953 0.0200 -PXF C15 H151 SINGLE n 1.089 0.0100 0.973 0.0200 -PXF C15 H152 SINGLE n 1.089 0.0100 0.973 0.0200 -PXF C15 H153 SINGLE n 1.089 0.0100 0.973 0.0200 -PXF C16 H161 SINGLE n 1.089 0.0100 0.973 0.0200 -PXF C16 H162 SINGLE n 1.089 0.0100 0.973 0.0200 -PXF C16 H163 SINGLE n 1.089 0.0100 0.973 0.0200 +PXF C1 C0 SINGLE n 1.509 0.0147 1.509 0.0147 +PXF C1 C2 DOUBLE y 1.402 0.0100 1.402 0.0100 +PXF C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 +PXF C0 O1 DOUBLE n 1.252 0.0135 1.252 0.0135 +PXF C2 N2 SINGLE n 1.345 0.0200 1.345 0.0200 +PXF C2 C3 SINGLE y 1.470 0.0200 1.470 0.0200 +PXF C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 +PXF C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 +PXF C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 +PXF C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +PXF O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 +PXF O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 +PXF C6 C7 SINGLE y 1.376 0.0144 1.376 0.0144 +PXF C6 C13 DOUBLE y 1.397 0.0200 1.397 0.0200 +PXF C6 C16 SINGLE n 1.503 0.0126 1.503 0.0126 +PXF C7 C8 DOUBLE y 1.372 0.0122 1.372 0.0122 +PXF C8 F8 SINGLE n 1.351 0.0103 1.351 0.0103 +PXF C8 C9 SINGLE y 1.385 0.0152 1.385 0.0152 +PXF C9 "C0'" SINGLE n 1.514 0.0100 1.514 0.0100 +PXF C9 C14 DOUBLE y 1.431 0.0183 1.431 0.0183 +PXF "C0'" "O1'" DOUBLE n 1.252 0.0135 1.252 0.0135 +PXF N10 C11 DOUBLE y 1.332 0.0200 1.332 0.0200 +PXF N10 C14 SINGLE y 1.332 0.0200 1.332 0.0200 +PXF C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 +PXF C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 +PXF "C0'" "OXT'" SINGLE n 1.252 0.0135 1.252 0.0135 +PXF C0 OXT SINGLE n 1.252 0.0135 1.252 0.0135 +PXF N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +PXF N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 +PXF C7 H7 SINGLE n 1.085 0.0150 0.950 0.0100 +PXF C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 +PXF C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 +PXF C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 +PXF C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 +PXF C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 +PXF C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -109,65 +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 -PXF C0 C1 C2 120.886 2.32 -PXF C0 C1 C11 118.824 2.03 -PXF C2 C1 C11 120.291 1.50 -PXF C1 C0 O1 125.507 2.08 -PXF C1 C0 H1 117.088 1.50 -PXF O1 C0 H1 117.402 1.60 -PXF C1 C2 N2 121.480 1.50 -PXF C1 C2 C3 119.858 1.80 -PXF N2 C2 C3 118.662 1.50 -PXF C2 N2 HN21 119.789 2.29 -PXF C2 N2 HN22 119.789 2.29 -PXF HN21 N2 HN22 120.421 3.00 -PXF C2 C3 O3 119.594 2.16 -PXF C2 C3 C4 120.530 1.50 -PXF O3 C3 C4 119.876 1.74 -PXF C3 C4 C12 119.540 1.50 -PXF C3 C4 C15 120.142 1.50 -PXF C12 C4 C15 120.319 1.73 -PXF C12 O5 C13 120.045 1.50 -PXF C7 C6 C13 119.667 1.50 -PXF C7 C6 C16 119.820 2.09 -PXF C13 C6 C16 120.514 1.73 -PXF C6 C7 C8 120.353 1.50 -PXF C6 C7 H7 118.934 1.50 -PXF C8 C7 H7 120.712 1.50 -PXF C7 C8 F8 119.249 1.50 -PXF C7 C8 C9 120.572 1.50 -PXF F8 C8 C9 120.180 1.50 -PXF C8 C9 "C0'" 119.982 1.55 -PXF C8 C9 C14 119.373 1.53 -PXF "C0'" C9 C14 120.645 2.03 -PXF C9 "C0'" "O1'" 125.507 2.08 -PXF C9 "C0'" "H1'" 117.088 1.50 -PXF "O1'" "C0'" "H1'" 117.402 1.60 -PXF C11 N10 C14 118.236 1.50 -PXF C1 C11 N10 118.587 1.50 -PXF C1 C11 C12 119.891 1.50 -PXF N10 C11 C12 121.523 1.50 -PXF C4 C12 O5 120.772 1.50 -PXF C4 C12 C11 119.891 1.50 -PXF O5 C12 C11 119.337 1.50 -PXF O5 C13 C6 120.645 1.50 -PXF O5 C13 C14 119.337 1.50 -PXF C6 C13 C14 120.018 1.50 -PXF C9 C14 N10 118.460 1.50 -PXF C9 C14 C13 120.018 1.50 -PXF N10 C14 C13 121.523 1.50 -PXF C4 C15 H151 109.469 1.50 -PXF C4 C15 H152 109.469 1.50 -PXF C4 C15 H153 109.469 1.50 -PXF H151 C15 H152 109.180 1.50 -PXF H151 C15 H153 109.180 1.50 -PXF H152 C15 H153 109.180 1.50 -PXF C6 C16 H161 109.749 1.50 -PXF C6 C16 H162 109.749 1.50 -PXF C6 C16 H163 109.749 1.50 -PXF H161 C16 H162 109.180 1.50 -PXF H161 C16 H163 109.180 1.50 -PXF H162 C16 H163 109.180 1.50 +PXF C0 C1 C2 122.070 3.00 +PXF C0 C1 C11 119.255 3.00 +PXF C2 C1 C11 118.674 3.00 +PXF C1 C0 O1 117.488 1.50 +PXF C1 C0 OXT 117.488 1.50 +PXF O1 C0 OXT 125.024 1.50 +PXF C1 C2 N2 121.932 3.00 +PXF C1 C2 C3 119.909 3.00 +PXF N2 C2 C3 118.160 2.11 +PXF C2 N2 HN21 119.788 3.00 +PXF C2 N2 HN22 119.788 3.00 +PXF HN21 N2 HN22 120.423 3.00 +PXF C2 C3 O3 120.305 3.00 +PXF C2 C3 C4 120.617 1.72 +PXF O3 C3 C4 119.078 1.50 +PXF C3 C4 C12 118.848 1.50 +PXF C3 C4 C15 118.815 1.50 +PXF C12 C4 C15 122.337 1.50 +PXF C12 O5 C13 120.181 2.78 +PXF C7 C6 C13 117.340 1.50 +PXF C7 C6 C16 120.290 3.00 +PXF C13 C6 C16 122.370 1.50 +PXF C6 C7 C8 120.597 1.50 +PXF C6 C7 H7 118.824 1.50 +PXF C8 C7 H7 120.579 1.50 +PXF C7 C8 F8 119.193 1.50 +PXF C7 C8 C9 120.667 1.50 +PXF F8 C8 C9 120.140 1.50 +PXF C8 C9 "C0'" 120.110 3.00 +PXF C8 C9 C14 119.221 1.54 +PXF "C0'" C9 C14 120.669 3.00 +PXF C9 "C0'" "O1'" 117.488 1.50 +PXF C9 "C0'" "OXT'" 117.488 1.50 +PXF "O1'" "C0'" "OXT'" 125.024 1.50 +PXF C11 N10 C14 118.058 1.50 +PXF C1 C11 N10 119.683 2.63 +PXF C1 C11 C12 118.911 1.50 +PXF N10 C11 C12 121.406 1.50 +PXF C4 C12 O5 117.485 1.50 +PXF C4 C12 C11 123.040 1.50 +PXF O5 C12 C11 119.474 1.50 +PXF O5 C13 C6 117.374 1.77 +PXF O5 C13 C14 119.474 1.50 +PXF C6 C13 C14 123.152 1.50 +PXF C9 C14 N10 119.571 2.63 +PXF C9 C14 C13 119.023 1.50 +PXF N10 C14 C13 121.406 1.50 +PXF C4 C15 H151 109.471 1.50 +PXF C4 C15 H152 109.471 1.50 +PXF C4 C15 H153 109.471 1.50 +PXF H151 C15 H152 109.207 2.17 +PXF H151 C15 H153 109.207 2.17 +PXF H152 C15 H153 109.207 2.17 +PXF C6 C16 H161 109.451 1.50 +PXF C6 C16 H162 109.451 1.50 +PXF C6 C16 H163 109.451 1.50 +PXF H161 C16 H162 109.207 2.17 +PXF H161 C16 H163 109.207 2.17 +PXF H162 C16 H163 109.207 2.17 loop_ _chem_comp_tor.comp_id @@ -179,73 +218,103 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PXF sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PXF const_50 C0 C1 C11 N10 0.000 10.0 2 -PXF const_18 C0 C1 C2 N2 0.000 10.0 2 -PXF const_36 C6 C7 C8 F8 180.000 10.0 2 -PXF const_42 F8 C8 C9 "C0'" 0.000 10.0 2 -PXF sp2_sp2_9 "O1'" "C0'" C9 C8 180.000 5.0 2 -PXF const_46 N10 C14 C9 "C0'" 0.000 10.0 2 -PXF const_sp2_sp2_8 C1 C11 N10 C14 180.000 5.0 2 -PXF const_10 C9 C14 N10 C11 180.000 10.0 2 -PXF const_sp2_sp2_3 C1 C11 C12 C4 0.000 5.0 2 -PXF const_12 O5 C13 C14 C9 180.000 10.0 2 -PXF sp2_sp2_5 C1 C2 N2 HN21 180.000 5.0 2 -PXF const_22 N2 C2 C3 O3 0.000 10.0 2 -PXF const_26 O3 C3 C4 C15 0.000 10.0 2 -PXF const_30 O5 C12 C4 C15 0.000 10.0 2 -PXF sp2_sp3_1 C3 C4 C15 H151 150.000 10.0 6 -PXF const_sp2_sp2_2 C4 C12 O5 C13 180.000 5.0 2 -PXF const_52 C6 C13 O5 C12 180.000 10.0 2 -PXF const_33 C16 C6 C7 C8 180.000 10.0 2 -PXF const_56 O5 C13 C6 C16 0.000 10.0 2 -PXF sp2_sp3_7 C7 C6 C16 H161 150.000 10.0 6 +PXF sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PXF const_0 C0 C1 C11 N10 0.000 0.0 1 +PXF const_1 C0 C1 C2 N2 0.000 0.0 1 +PXF const_2 C6 C7 C8 F8 180.000 0.0 1 +PXF const_3 F8 C8 C9 "C0'" 0.000 0.0 1 +PXF sp2_sp2_2 "O1'" "C0'" C9 C8 180.000 5.0 2 +PXF const_4 N10 C14 C9 "C0'" 0.000 0.0 1 +PXF const_5 C1 C11 N10 C14 180.000 0.0 1 +PXF const_6 C9 C14 N10 C11 180.000 0.0 1 +PXF const_7 C1 C11 C12 C4 0.000 0.0 1 +PXF const_8 O5 C13 C14 C9 180.000 0.0 1 +PXF sp2_sp2_3 C1 C2 N2 HN21 180.000 5.0 2 +PXF const_9 N2 C2 C3 O3 0.000 0.0 1 +PXF const_10 O3 C3 C4 C15 0.000 0.0 1 +PXF const_11 O5 C12 C4 C15 0.000 0.0 1 +PXF sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PXF const_12 C4 C12 O5 C13 180.000 0.0 1 +PXF const_13 C6 C13 O5 C12 180.000 0.0 1 +PXF const_14 C16 C6 C7 C8 180.000 0.0 1 +PXF const_15 O5 C13 C6 C16 0.000 0.0 1 +PXF sp2_sp3_2 C7 C6 C16 H161 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 -PXF plan-1 C0 0.020 -PXF plan-1 C1 0.020 -PXF plan-1 C11 0.020 -PXF plan-1 C12 0.020 -PXF plan-1 C13 0.020 -PXF plan-1 C14 0.020 -PXF plan-1 C15 0.020 -PXF plan-1 C2 0.020 -PXF plan-1 C3 0.020 -PXF plan-1 C4 0.020 -PXF plan-1 C6 0.020 -PXF plan-1 C9 0.020 -PXF plan-1 N10 0.020 -PXF plan-1 N2 0.020 -PXF plan-1 O3 0.020 -PXF plan-1 O5 0.020 -PXF plan-2 "C0'" 0.020 -PXF plan-2 C13 0.020 -PXF plan-2 C14 0.020 -PXF plan-2 C16 0.020 -PXF plan-2 C6 0.020 -PXF plan-2 C7 0.020 -PXF plan-2 C8 0.020 -PXF plan-2 C9 0.020 -PXF plan-2 F8 0.020 -PXF plan-2 H7 0.020 -PXF plan-2 N10 0.020 -PXF plan-2 O5 0.020 -PXF plan-3 C0 0.020 -PXF plan-3 C1 0.020 -PXF plan-3 H1 0.020 -PXF plan-3 O1 0.020 -PXF plan-4 C2 0.020 -PXF plan-4 HN21 0.020 -PXF plan-4 HN22 0.020 -PXF plan-4 N2 0.020 -PXF plan-5 "C0'" 0.020 -PXF plan-5 C9 0.020 -PXF plan-5 "H1'" 0.020 -PXF plan-5 "O1'" 0.020 +PXF plan-1 C0 0.020 +PXF plan-1 C1 0.020 +PXF plan-1 C11 0.020 +PXF plan-1 C12 0.020 +PXF plan-1 C15 0.020 +PXF plan-1 C2 0.020 +PXF plan-1 C3 0.020 +PXF plan-1 C4 0.020 +PXF plan-1 N10 0.020 +PXF plan-1 N2 0.020 +PXF plan-1 O3 0.020 +PXF plan-1 O5 0.020 +PXF plan-2 "C0'" 0.020 +PXF plan-2 C13 0.020 +PXF plan-2 C14 0.020 +PXF plan-2 C16 0.020 +PXF plan-2 C6 0.020 +PXF plan-2 C7 0.020 +PXF plan-2 C8 0.020 +PXF plan-2 C9 0.020 +PXF plan-2 F8 0.020 +PXF plan-2 H7 0.020 +PXF plan-2 N10 0.020 +PXF plan-2 O5 0.020 +PXF plan-3 C1 0.020 +PXF plan-3 C11 0.020 +PXF plan-3 C12 0.020 +PXF plan-3 C13 0.020 +PXF plan-3 C14 0.020 +PXF plan-3 C4 0.020 +PXF plan-3 C6 0.020 +PXF plan-3 C9 0.020 +PXF plan-3 N10 0.020 +PXF plan-3 O5 0.020 +PXF plan-4 C0 0.020 +PXF plan-4 C1 0.020 +PXF plan-4 O1 0.020 +PXF plan-4 OXT 0.020 +PXF plan-5 C2 0.020 +PXF plan-5 HN21 0.020 +PXF plan-5 HN22 0.020 +PXF plan-5 N2 0.020 +PXF plan-6 "C0'" 0.020 +PXF plan-6 C9 0.020 +PXF plan-6 "O1'" 0.020 +PXF plan-6 "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 +PXF ring-1 C1 YES +PXF ring-1 C2 YES +PXF ring-1 C3 YES +PXF ring-1 C4 YES +PXF ring-1 C11 YES +PXF ring-1 C12 YES +PXF ring-2 C6 YES +PXF ring-2 C7 YES +PXF ring-2 C8 YES +PXF ring-2 C9 YES +PXF ring-2 C13 YES +PXF ring-2 C14 YES +PXF ring-3 O5 YES +PXF ring-3 N10 YES +PXF ring-3 C11 YES +PXF ring-3 C12 YES +PXF ring-3 C13 YES +PXF ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -253,20 +322,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PXF SMILES ACDLabs 12.01 C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C -PXF InChI InChI 1.03 InChI=1S/C16H11FN2O4/c1-6-3-10(17)8(4-20)12-15(6)23-16-7(2)14(22)11(18)9(5-21)13(16)19-12/h3-5H,18H2,1-2H3 -PXF InChIKey InChI 1.03 FZXCPKZDZYBQBV-UHFFFAOYSA-N -PXF SMILES_CANONICAL CACTVS 3.385 Cc1cc(F)c(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12 -PXF SMILES CACTVS 3.385 Cc1cc(F)c(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12 -PXF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O)F -PXF SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O)F +PXF SMILES ACDLabs 12.01 "C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C" +PXF InChI InChI 1.06 "InChI=1S/C16H11FN2O6/c1-4-3-6(17)7(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3H,18H2,1-2H3,(H,21,22)(H,23,24)" +PXF InChIKey InChI 1.06 ICZZEXATIFONSA-UHFFFAOYSA-N +PXF SMILES_CANONICAL CACTVS 3.385 "Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12" +PXF SMILES CACTVS 3.385 "Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12" +PXF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F" +PXF SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=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 -PXF acedrg 243 "dictionary generator" -PXF acedrg_database 11 "data source" -PXF rdkit 2017.03.2 "Chemoinformatics tool" -PXF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PXF acedrg 314 "dictionary generator" +PXF acedrg_database 12 "data source" +PXF rdkit 2023.03.3 "Chemoinformatics tool" +PXF servalcat 0.4.102 'optimization tool' diff --git a/p/PXZ.cif b/p/PXZ.cif index 5c9053e9e9..68f5b3bafd 100644 --- a/p/PXZ.cif +++ b/p/PXZ.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PXZ PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE NON-POLYMER 34 22 . +PXZ PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE NON-POLYMER 34 24 . data_comp_PXZ loop_ @@ -20,87 +20,126 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PXZ C1 C1 C CR6 0 11.002 11.080 16.805 -PXZ C0 C C C1 0 11.144 9.708 17.319 -PXZ O1 O O O 0 11.374 8.724 16.647 -PXZ C2 C2 C CR6 0 12.049 11.679 16.033 -PXZ N2 N2 N NH2 0 13.228 10.999 15.741 -PXZ C3 C3 C CR6 0 11.873 13.052 15.536 -PXZ O3 O3 O O 0 12.789 13.590 14.855 -PXZ C4 C4 C CR6 0 10.643 13.789 15.827 -PXZ O5 O5 O O2 0 8.465 13.851 16.877 -PXZ C6 C6 C CR6 0 6.277 13.941 17.918 -PXZ C7 C7 C CR16 0 5.303 13.309 18.667 -PXZ C8 C8 C CR16 0 5.471 11.995 19.144 -PXZ C9 C9 C CR6 0 6.620 11.288 18.878 -PXZ "C0'" "C'" C C1 0 6.733 9.919 19.405 -PXZ "O1'" "O'" O O 0 5.855 9.081 19.388 -PXZ N10 N10 N NRD6 0 8.805 11.235 17.823 -PXZ C11 C11 C CR66 0 9.787 11.833 17.084 -PXZ C12 C12 C CR66 0 9.630 13.179 16.588 -PXZ C13 C13 C CR66 0 7.469 13.262 17.619 -PXZ C14 C14 C CR66 0 7.661 11.926 18.093 -PXZ C15 C15 C CH3 0 10.488 15.199 15.304 -PXZ C16 C16 C CH3 0 6.016 15.346 17.448 -PXZ H1 H H H 0 11.048 9.585 18.259 -PXZ HN21 HN21 H H 0 14.000 11.349 15.966 -PXZ HN22 HN22 H H 0 13.194 10.223 15.334 -PXZ H7 H7 H H 0 4.504 13.772 18.864 -PXZ H8 H8 H H 0 4.790 11.596 19.650 -PXZ "H1'" "H'" H H 0 7.569 9.671 19.791 -PXZ H151 H151 H H 0 9.578 15.511 15.434 -PXZ H152 H152 H H 0 10.698 15.218 14.354 -PXZ H153 H153 H H 0 11.100 15.790 15.778 -PXZ H161 H161 H H 0 6.779 15.687 16.954 -PXZ H162 H162 H H 0 5.853 15.922 18.216 -PXZ H163 H163 H H 0 5.233 15.357 16.871 +PXZ C1 C1 C CR6 0 2.094 -1.534 -0.345 +PXZ C0 C C C 0 2.117 -3.027 -0.679 +PXZ O1 O O O 0 1.031 -3.632 -0.820 +PXZ C2 C2 C CR6 0 3.294 -0.814 -0.184 +PXZ N2 N2 N NH2 0 4.538 -1.349 -0.306 +PXZ C3 C3 C CR6 0 3.261 0.618 0.136 +PXZ O3 O3 O O 0 4.342 1.231 0.274 +PXZ C4 C4 C CR6 0 2.058 1.298 0.288 +PXZ O5 O5 O O 0 -0.265 1.291 0.293 +PXZ C6 C6 C CR6 0 -2.624 1.403 0.325 +PXZ C7 C7 C CR16 0 -3.825 0.748 0.177 +PXZ C8 C8 C CR16 0 -3.898 -0.622 -0.128 +PXZ C9 C9 C CR6 0 -2.763 -1.394 -0.302 +PXZ "C0'" C' C C 0 -2.944 -2.870 -0.633 +PXZ "O1'" O' O O 0 -4.109 -3.325 -0.740 +PXZ N10 N10 N NRD6 0 -0.326 -1.426 -0.316 +PXZ C11 C11 C CR66 0 0.858 -0.798 -0.178 +PXZ C12 C12 C CR66 0 0.909 0.605 0.137 +PXZ C13 C13 C CR66 0 -1.463 0.647 0.152 +PXZ C14 C14 C CR66 0 -1.475 -0.746 -0.160 +PXZ C15 C15 C CH3 0 2.092 2.766 0.619 +PXZ C16 C16 C CH3 0 -2.585 2.873 0.651 +PXZ "OXT'" OXT' O OC -1 -1.923 -3.577 -0.786 +PXZ OXT OXT O OC -1 3.236 -3.579 -0.795 +PXZ HN21 HN21 H H 0 5.249 -0.840 -0.192 +PXZ HN22 HN22 H H 0 4.657 -2.197 -0.498 +PXZ H7 H7 H H 0 -4.625 1.234 0.288 +PXZ H8 H8 H H 0 -4.743 -1.021 -0.216 +PXZ H151 H151 H H 0 1.252 3.185 0.381 +PXZ H152 H152 H H 0 2.800 3.202 0.120 +PXZ H153 H153 H H 0 2.250 2.880 1.569 +PXZ H161 H161 H H 0 -1.938 3.034 1.356 +PXZ H162 H162 H H 0 -3.459 3.173 0.949 +PXZ H163 H163 H H 0 -2.328 3.373 -0.139 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PXZ C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PXZ C0 C(C[6a]C[6a,6a]C[6a])(O)2 +PXZ O1 O(CC[6a]O) +PXZ C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|C<4>,1|N<2>} +PXZ N2 N(C[6a]C[6a]2)(H)2 +PXZ C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} +PXZ O3 O(C[6a]C[6a]2) +PXZ C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|N<3>,2|C<3>} +PXZ O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} +PXZ C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,2|C<3>} +PXZ C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +PXZ C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>} +PXZ C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,2|C<3>} +PXZ "C0'" C(C[6a]C[6a,6a]C[6a])(O)2 +PXZ "O1'" O(CC[6a]O) +PXZ N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|O<2>,6|C<3>} +PXZ C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>} +PXZ C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} +PXZ C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>} +PXZ C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>} +PXZ C15 C(C[6a]C[6a,6a]C[6a])(H)3 +PXZ C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PXZ "OXT'" O(CC[6a]O) +PXZ OXT O(CC[6a]O) +PXZ HN21 H(NC[6a]H) +PXZ HN22 H(NC[6a]H) +PXZ H7 H(C[6a]C[6a]2) +PXZ H8 H(C[6a]C[6a]2) +PXZ H151 H(CC[6a]HH) +PXZ H152 H(CC[6a]HH) +PXZ H153 H(CC[6a]HH) +PXZ H161 H(CC[6a]HH) +PXZ H162 H(CC[6a]HH) +PXZ H163 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 -PXZ C1 C0 SINGLE n 1.469 0.0145 1.469 0.0145 -PXZ C1 C2 DOUBLE y 1.429 0.0137 1.429 0.0137 -PXZ C1 C11 SINGLE y 1.437 0.0196 1.437 0.0196 -PXZ C0 O1 DOUBLE n 1.214 0.0198 1.214 0.0198 -PXZ C2 N2 SINGLE n 1.388 0.0200 1.388 0.0200 -PXZ C2 C3 SINGLE y 1.466 0.0191 1.466 0.0191 -PXZ C3 O3 DOUBLE n 1.259 0.0179 1.259 0.0179 -PXZ C3 C4 SINGLE y 1.453 0.0149 1.453 0.0149 -PXZ C4 C12 DOUBLE y 1.397 0.0100 1.397 0.0100 -PXZ C4 C15 SINGLE n 1.507 0.0123 1.507 0.0123 -PXZ O5 C12 SINGLE y 1.371 0.0100 1.371 0.0100 -PXZ O5 C13 SINGLE y 1.371 0.0100 1.371 0.0100 -PXZ C6 C7 SINGLE y 1.378 0.0100 1.378 0.0100 -PXZ C6 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -PXZ C6 C16 SINGLE n 1.502 0.0100 1.502 0.0100 -PXZ C7 C8 DOUBLE y 1.404 0.0100 1.404 0.0100 -PXZ C8 C9 SINGLE y 1.372 0.0100 1.372 0.0100 -PXZ C9 "C0'" SINGLE n 1.469 0.0145 1.469 0.0145 -PXZ C9 C14 DOUBLE y 1.437 0.0196 1.437 0.0196 -PXZ "C0'" "O1'" DOUBLE n 1.214 0.0198 1.214 0.0198 -PXZ N10 C11 DOUBLE y 1.349 0.0200 1.349 0.0200 -PXZ N10 C14 SINGLE y 1.349 0.0200 1.349 0.0200 -PXZ C11 C12 SINGLE y 1.409 0.0200 1.409 0.0200 -PXZ C13 C14 SINGLE y 1.409 0.0200 1.409 0.0200 -PXZ C0 H1 SINGLE n 1.082 0.0130 0.953 0.0200 -PXZ N2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -PXZ N2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 -PXZ C7 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -PXZ C8 H8 SINGLE n 1.082 0.0130 0.938 0.0129 -PXZ "C0'" "H1'" SINGLE n 1.082 0.0130 0.953 0.0200 -PXZ C15 H151 SINGLE n 1.089 0.0100 0.973 0.0200 -PXZ C15 H152 SINGLE n 1.089 0.0100 0.973 0.0200 -PXZ C15 H153 SINGLE n 1.089 0.0100 0.973 0.0200 -PXZ C16 H161 SINGLE n 1.089 0.0100 0.973 0.0200 -PXZ C16 H162 SINGLE n 1.089 0.0100 0.973 0.0200 -PXZ C16 H163 SINGLE n 1.089 0.0100 0.973 0.0200 +PXZ C1 C0 SINGLE n 1.509 0.0147 1.509 0.0147 +PXZ C1 C2 DOUBLE y 1.402 0.0100 1.402 0.0100 +PXZ C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 +PXZ C0 O1 DOUBLE n 1.252 0.0135 1.252 0.0135 +PXZ C2 N2 SINGLE n 1.345 0.0200 1.345 0.0200 +PXZ C2 C3 SINGLE y 1.470 0.0200 1.470 0.0200 +PXZ C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 +PXZ C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 +PXZ C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 +PXZ C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +PXZ O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 +PXZ O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 +PXZ C6 C7 SINGLE y 1.375 0.0133 1.375 0.0133 +PXZ C6 C13 DOUBLE y 1.397 0.0200 1.397 0.0200 +PXZ C6 C16 SINGLE n 1.503 0.0126 1.503 0.0126 +PXZ C7 C8 DOUBLE y 1.405 0.0100 1.405 0.0100 +PXZ C8 C9 SINGLE y 1.376 0.0129 1.376 0.0129 +PXZ C9 "C0'" SINGLE n 1.514 0.0100 1.514 0.0100 +PXZ C9 C14 DOUBLE y 1.431 0.0183 1.431 0.0183 +PXZ "C0'" "O1'" DOUBLE n 1.252 0.0135 1.252 0.0135 +PXZ N10 C11 DOUBLE y 1.332 0.0200 1.332 0.0200 +PXZ N10 C14 SINGLE y 1.332 0.0200 1.332 0.0200 +PXZ C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 +PXZ C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 +PXZ "C0'" "OXT'" SINGLE n 1.252 0.0135 1.252 0.0135 +PXZ C0 OXT SINGLE n 1.252 0.0135 1.252 0.0135 +PXZ N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +PXZ N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 +PXZ C7 H7 SINGLE n 1.085 0.0150 0.942 0.0100 +PXZ C8 H8 SINGLE n 1.085 0.0150 0.940 0.0144 +PXZ C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 +PXZ C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 +PXZ C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 +PXZ C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 +PXZ C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 +PXZ C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -109,65 +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 -PXZ C0 C1 C2 120.886 2.32 -PXZ C0 C1 C11 118.824 2.03 -PXZ C2 C1 C11 120.291 1.50 -PXZ C1 C0 O1 125.507 2.08 -PXZ C1 C0 H1 117.088 1.50 -PXZ O1 C0 H1 117.402 1.60 -PXZ C1 C2 N2 121.480 1.50 -PXZ C1 C2 C3 119.858 1.80 -PXZ N2 C2 C3 118.662 1.50 -PXZ C2 N2 HN21 119.789 2.29 -PXZ C2 N2 HN22 119.789 2.29 -PXZ HN21 N2 HN22 120.421 3.00 -PXZ C2 C3 O3 119.594 2.16 -PXZ C2 C3 C4 120.530 1.50 -PXZ O3 C3 C4 119.876 1.74 -PXZ C3 C4 C12 119.540 1.50 -PXZ C3 C4 C15 120.142 1.50 -PXZ C12 C4 C15 120.319 1.73 -PXZ C12 O5 C13 120.045 1.50 -PXZ C7 C6 C13 119.347 1.50 -PXZ C7 C6 C16 119.979 2.09 -PXZ C13 C6 C16 120.673 1.73 -PXZ C6 C7 C8 121.304 1.50 -PXZ C6 C7 H7 119.206 1.50 -PXZ C8 C7 H7 119.490 1.50 -PXZ C7 C8 C9 120.898 1.50 -PXZ C7 C8 H8 119.593 1.50 -PXZ C9 C8 H8 119.509 1.50 -PXZ C8 C9 "C0'" 118.398 1.50 -PXZ C8 C9 C14 119.054 1.53 -PXZ "C0'" C9 C14 122.548 2.03 -PXZ C9 "C0'" "O1'" 125.507 2.08 -PXZ C9 "C0'" "H1'" 117.088 1.50 -PXZ "O1'" "C0'" "H1'" 117.402 1.60 -PXZ C11 N10 C14 118.236 1.50 -PXZ C1 C11 N10 118.587 1.50 -PXZ C1 C11 C12 119.891 1.50 -PXZ N10 C11 C12 121.523 1.50 -PXZ C4 C12 O5 120.772 1.50 -PXZ C4 C12 C11 119.891 1.50 -PXZ O5 C12 C11 119.337 1.50 -PXZ O5 C13 C6 120.964 1.50 -PXZ O5 C13 C14 119.337 1.50 -PXZ C6 C13 C14 119.699 1.50 -PXZ C9 C14 N10 118.779 1.50 -PXZ C9 C14 C13 119.699 1.50 -PXZ N10 C14 C13 121.523 1.50 -PXZ C4 C15 H151 109.469 1.50 -PXZ C4 C15 H152 109.469 1.50 -PXZ C4 C15 H153 109.469 1.50 -PXZ H151 C15 H152 109.180 1.50 -PXZ H151 C15 H153 109.180 1.50 -PXZ H152 C15 H153 109.180 1.50 -PXZ C6 C16 H161 109.749 1.50 -PXZ C6 C16 H162 109.749 1.50 -PXZ C6 C16 H163 109.749 1.50 -PXZ H161 C16 H162 109.180 1.50 -PXZ H161 C16 H163 109.180 1.50 -PXZ H162 C16 H163 109.180 1.50 +PXZ C0 C1 C2 122.070 3.00 +PXZ C0 C1 C11 119.255 3.00 +PXZ C2 C1 C11 118.674 3.00 +PXZ C1 C0 O1 117.488 1.50 +PXZ C1 C0 OXT 117.488 1.50 +PXZ O1 C0 OXT 125.024 1.50 +PXZ C1 C2 N2 121.932 3.00 +PXZ C1 C2 C3 119.909 3.00 +PXZ N2 C2 C3 118.160 2.11 +PXZ C2 N2 HN21 119.788 3.00 +PXZ C2 N2 HN22 119.788 3.00 +PXZ HN21 N2 HN22 120.423 3.00 +PXZ C2 C3 O3 120.305 3.00 +PXZ C2 C3 C4 120.617 1.72 +PXZ O3 C3 C4 119.078 1.50 +PXZ C3 C4 C12 118.848 1.50 +PXZ C3 C4 C15 118.815 1.50 +PXZ C12 C4 C15 122.337 1.50 +PXZ C12 O5 C13 120.181 2.78 +PXZ C7 C6 C13 116.936 1.50 +PXZ C7 C6 C16 120.492 3.00 +PXZ C13 C6 C16 122.572 1.50 +PXZ C6 C7 C8 121.311 1.50 +PXZ C6 C7 H7 119.203 1.50 +PXZ C8 C7 H7 119.486 1.50 +PXZ C7 C8 C9 120.965 1.50 +PXZ C7 C8 H8 119.768 1.50 +PXZ C9 C8 H8 119.267 1.50 +PXZ C8 C9 "C0'" 118.927 3.00 +PXZ C8 C9 C14 119.420 1.50 +PXZ "C0'" C9 C14 121.653 3.00 +PXZ C9 "C0'" "O1'" 117.706 1.50 +PXZ C9 "C0'" "OXT'" 117.706 1.50 +PXZ "O1'" "C0'" "OXT'" 124.588 1.50 +PXZ C11 N10 C14 118.058 1.50 +PXZ C1 C11 N10 119.683 2.63 +PXZ C1 C11 C12 118.911 1.50 +PXZ N10 C11 C12 121.406 1.50 +PXZ C4 C12 O5 117.485 1.50 +PXZ C4 C12 C11 123.040 1.50 +PXZ O5 C12 C11 119.474 1.50 +PXZ O5 C13 C6 117.777 1.77 +PXZ O5 C13 C14 119.474 1.50 +PXZ C6 C13 C14 122.749 1.50 +PXZ C9 C14 N10 119.975 2.63 +PXZ C9 C14 C13 118.619 1.50 +PXZ N10 C14 C13 121.406 1.50 +PXZ C4 C15 H151 109.471 1.50 +PXZ C4 C15 H152 109.471 1.50 +PXZ C4 C15 H153 109.471 1.50 +PXZ H151 C15 H152 109.207 2.17 +PXZ H151 C15 H153 109.207 2.17 +PXZ H152 C15 H153 109.207 2.17 +PXZ C6 C16 H161 109.451 1.50 +PXZ C6 C16 H162 109.451 1.50 +PXZ C6 C16 H163 109.451 1.50 +PXZ H161 C16 H162 109.207 2.17 +PXZ H161 C16 H163 109.207 2.17 +PXZ H162 C16 H163 109.207 2.17 loop_ _chem_comp_tor.comp_id @@ -179,73 +218,103 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PXZ sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PXZ const_50 C0 C1 C11 N10 0.000 10.0 2 -PXZ const_18 C0 C1 C2 N2 0.000 10.0 2 -PXZ const_35 C6 C7 C8 C9 0.000 10.0 2 -PXZ const_40 C7 C8 C9 "C0'" 180.000 10.0 2 -PXZ sp2_sp2_9 "O1'" "C0'" C9 C8 180.000 5.0 2 -PXZ const_46 N10 C14 C9 "C0'" 0.000 10.0 2 -PXZ const_sp2_sp2_8 C1 C11 N10 C14 180.000 5.0 2 -PXZ const_10 C9 C14 N10 C11 180.000 10.0 2 -PXZ const_sp2_sp2_3 C1 C11 C12 C4 0.000 5.0 2 -PXZ const_12 O5 C13 C14 C9 180.000 10.0 2 -PXZ sp2_sp2_5 C1 C2 N2 HN21 180.000 5.0 2 -PXZ const_22 N2 C2 C3 O3 0.000 10.0 2 -PXZ const_26 O3 C3 C4 C15 0.000 10.0 2 -PXZ const_30 O5 C12 C4 C15 0.000 10.0 2 -PXZ sp2_sp3_1 C3 C4 C15 H151 150.000 10.0 6 -PXZ const_sp2_sp2_2 C4 C12 O5 C13 180.000 5.0 2 -PXZ const_52 C6 C13 O5 C12 180.000 10.0 2 -PXZ const_33 C16 C6 C7 C8 180.000 10.0 2 -PXZ const_56 O5 C13 C6 C16 0.000 10.0 2 -PXZ sp2_sp3_7 C7 C6 C16 H161 150.000 10.0 6 +PXZ sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PXZ const_0 C0 C1 C11 N10 0.000 0.0 1 +PXZ const_1 C0 C1 C2 N2 0.000 0.0 1 +PXZ const_2 C6 C7 C8 C9 0.000 0.0 1 +PXZ const_3 C7 C8 C9 "C0'" 180.000 0.0 1 +PXZ sp2_sp2_2 "O1'" "C0'" C9 C8 180.000 5.0 2 +PXZ const_4 N10 C14 C9 "C0'" 0.000 0.0 1 +PXZ const_5 C1 C11 N10 C14 180.000 0.0 1 +PXZ const_6 C9 C14 N10 C11 180.000 0.0 1 +PXZ const_7 C1 C11 C12 C4 0.000 0.0 1 +PXZ const_8 O5 C13 C14 C9 180.000 0.0 1 +PXZ sp2_sp2_3 C1 C2 N2 HN21 180.000 5.0 2 +PXZ const_9 N2 C2 C3 O3 0.000 0.0 1 +PXZ const_10 O3 C3 C4 C15 0.000 0.0 1 +PXZ const_11 O5 C12 C4 C15 0.000 0.0 1 +PXZ sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PXZ const_12 C4 C12 O5 C13 180.000 0.0 1 +PXZ const_13 C6 C13 O5 C12 180.000 0.0 1 +PXZ const_14 C16 C6 C7 C8 180.000 0.0 1 +PXZ const_15 O5 C13 C6 C16 0.000 0.0 1 +PXZ sp2_sp3_2 C7 C6 C16 H161 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 -PXZ plan-1 C0 0.020 -PXZ plan-1 C1 0.020 -PXZ plan-1 C11 0.020 -PXZ plan-1 C12 0.020 -PXZ plan-1 C13 0.020 -PXZ plan-1 C14 0.020 -PXZ plan-1 C15 0.020 -PXZ plan-1 C2 0.020 -PXZ plan-1 C3 0.020 -PXZ plan-1 C4 0.020 -PXZ plan-1 C6 0.020 -PXZ plan-1 C9 0.020 -PXZ plan-1 N10 0.020 -PXZ plan-1 N2 0.020 -PXZ plan-1 O3 0.020 -PXZ plan-1 O5 0.020 -PXZ plan-2 "C0'" 0.020 -PXZ plan-2 C13 0.020 -PXZ plan-2 C14 0.020 -PXZ plan-2 C16 0.020 -PXZ plan-2 C6 0.020 -PXZ plan-2 C7 0.020 -PXZ plan-2 C8 0.020 -PXZ plan-2 C9 0.020 -PXZ plan-2 H7 0.020 -PXZ plan-2 H8 0.020 -PXZ plan-2 N10 0.020 -PXZ plan-2 O5 0.020 -PXZ plan-3 C0 0.020 -PXZ plan-3 C1 0.020 -PXZ plan-3 H1 0.020 -PXZ plan-3 O1 0.020 -PXZ plan-4 C2 0.020 -PXZ plan-4 HN21 0.020 -PXZ plan-4 HN22 0.020 -PXZ plan-4 N2 0.020 -PXZ plan-5 "C0'" 0.020 -PXZ plan-5 C9 0.020 -PXZ plan-5 "H1'" 0.020 -PXZ plan-5 "O1'" 0.020 +PXZ plan-1 C0 0.020 +PXZ plan-1 C1 0.020 +PXZ plan-1 C11 0.020 +PXZ plan-1 C12 0.020 +PXZ plan-1 C15 0.020 +PXZ plan-1 C2 0.020 +PXZ plan-1 C3 0.020 +PXZ plan-1 C4 0.020 +PXZ plan-1 N10 0.020 +PXZ plan-1 N2 0.020 +PXZ plan-1 O3 0.020 +PXZ plan-1 O5 0.020 +PXZ plan-2 "C0'" 0.020 +PXZ plan-2 C13 0.020 +PXZ plan-2 C14 0.020 +PXZ plan-2 C16 0.020 +PXZ plan-2 C6 0.020 +PXZ plan-2 C7 0.020 +PXZ plan-2 C8 0.020 +PXZ plan-2 C9 0.020 +PXZ plan-2 H7 0.020 +PXZ plan-2 H8 0.020 +PXZ plan-2 N10 0.020 +PXZ plan-2 O5 0.020 +PXZ plan-3 C1 0.020 +PXZ plan-3 C11 0.020 +PXZ plan-3 C12 0.020 +PXZ plan-3 C13 0.020 +PXZ plan-3 C14 0.020 +PXZ plan-3 C4 0.020 +PXZ plan-3 C6 0.020 +PXZ plan-3 C9 0.020 +PXZ plan-3 N10 0.020 +PXZ plan-3 O5 0.020 +PXZ plan-4 C0 0.020 +PXZ plan-4 C1 0.020 +PXZ plan-4 O1 0.020 +PXZ plan-4 OXT 0.020 +PXZ plan-5 C2 0.020 +PXZ plan-5 HN21 0.020 +PXZ plan-5 HN22 0.020 +PXZ plan-5 N2 0.020 +PXZ plan-6 "C0'" 0.020 +PXZ plan-6 C9 0.020 +PXZ plan-6 "O1'" 0.020 +PXZ plan-6 "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 +PXZ ring-1 C1 YES +PXZ ring-1 C2 YES +PXZ ring-1 C3 YES +PXZ ring-1 C4 YES +PXZ ring-1 C11 YES +PXZ ring-1 C12 YES +PXZ ring-2 C6 YES +PXZ ring-2 C7 YES +PXZ ring-2 C8 YES +PXZ ring-2 C9 YES +PXZ ring-2 C13 YES +PXZ ring-2 C14 YES +PXZ ring-3 O5 YES +PXZ ring-3 N10 YES +PXZ ring-3 C11 YES +PXZ ring-3 C12 YES +PXZ ring-3 C13 YES +PXZ ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -253,20 +322,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PXZ SMILES ACDLabs 10.04 O=CC=2C1=Nc3c(OC1=C(C(=O)C=2N)C)c(ccc3C=O)C -PXZ SMILES_CANONICAL CACTVS 3.341 Cc1ccc(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12 -PXZ SMILES CACTVS 3.341 Cc1ccc(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12 -PXZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O -PXZ SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O -PXZ InChI InChI 1.03 InChI=1S/C16H12N2O4/c1-7-3-4-9(5-19)12-15(7)22-16-8(2)14(21)11(17)10(6-20)13(16)18-12/h3-6H,17H2,1-2H3 -PXZ InChIKey InChI 1.03 DVSBNVQZBAXORT-UHFFFAOYSA-N +PXZ SMILES ACDLabs 10.04 "O=CC=2C1=Nc3c(OC1=C(C(=O)C=2N)C)c(ccc3C=O)C" +PXZ InChI InChI 1.06 "InChI=1S/C16H12N2O6/c1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h3-4H,17H2,1-2H3,(H,20,21)(H,22,23)" +PXZ InChIKey InChI 1.06 KXRMREPJUITWDU-UHFFFAOYSA-N +PXZ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12" +PXZ SMILES CACTVS 3.385 "Cc1ccc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12" +PXZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O" +PXZ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)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 -PXZ acedrg 243 "dictionary generator" -PXZ acedrg_database 11 "data source" -PXZ rdkit 2017.03.2 "Chemoinformatics tool" -PXZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PXZ acedrg 314 "dictionary generator" +PXZ acedrg_database 12 "data source" +PXZ rdkit 2023.03.3 "Chemoinformatics tool" +PXZ servalcat 0.4.102 'optimization tool' diff --git a/q/Q2E.cif b/q/Q2E.cif index 103fa10794..193d12c24d 100644 --- a/q/Q2E.cif +++ b/q/Q2E.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q2E Q2E (2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal NON-POLYMER 30 16 . +Q2E Q2E "(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal" NON-POLYMER 31 17 . data_comp_Q2E loop_ @@ -20,78 +20,116 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q2E C1 C1 C CR5 0 -3.630 -35.849 -3.061 -Q2E C2 C2 C CR56 0 -3.705 -35.515 -5.279 -Q2E C3 C3 C CR16 0 -3.409 -35.226 -6.611 -Q2E C4 C4 C CR16 0 -4.431 -35.345 -7.529 -Q2E C5 C5 C CR16 0 -5.717 -35.742 -7.145 -Q2E C6 C6 C CR16 0 -6.012 -36.029 -5.827 -Q2E C7 C7 C CR56 0 -4.994 -35.917 -4.866 -Q2E C8 C8 C CR5 0 -4.925 -36.126 -3.449 -Q2E C C9 C C1 0 -8.295 -36.017 -1.581 -Q2E N N1 N NT2 0 -6.381 -34.414 -1.410 -Q2E CA CA C CH1 0 -7.047 -35.415 -2.252 -Q2E O O O O 0 -8.227 -36.466 -0.479 -Q2E CB CB C CH2 0 -6.082 -36.562 -2.599 -Q2E S S S S2 0 -2.950 -35.929 -1.456 -Q2E C9 C C CH3 0 -2.208 -37.474 -0.877 -Q2E N1 N N NR5 0 -2.901 -35.484 -4.159 -Q2E H1 H1 H H 0 -2.543 -34.959 -6.870 -Q2E H8 H2 H H 0 -4.259 -35.156 -8.434 -Q2E H3 H3 H H 0 -6.394 -35.814 -7.799 -Q2E H4 H4 H H 0 -6.882 -36.296 -5.575 -Q2E H5 H5 H H 0 -9.117 -36.029 -2.049 -Q2E H H6 H H 0 -6.995 -33.924 -0.967 -Q2E H2 H7 H H 0 -5.910 -33.847 -1.930 -Q2E HA H9 H H 0 -7.328 -34.979 -3.088 -Q2E H10 H10 H H 0 -5.743 -36.953 -1.769 -Q2E H11 H11 H H 0 -6.579 -37.259 -3.075 -Q2E H12 H12 H H 0 -1.604 -37.809 -1.551 -Q2E H13 H13 H H 0 -2.906 -38.121 -0.715 -Q2E H14 H14 H H 0 -1.723 -37.307 -0.060 -Q2E H15 H15 H H 0 -2.013 -35.244 -4.216 +Q2E C1 C1 C CR5 0 -0.991 1.125 -0.605 +Q2E C2 C2 C CR56 0 -1.939 -0.908 -0.530 +Q2E C3 C3 C CR16 0 -2.780 -2.005 -0.689 +Q2E C4 C4 C CR16 0 -2.401 -3.184 -0.089 +Q2E C5 C5 C CR16 0 -1.222 -3.280 0.649 +Q2E C6 C6 C CR16 0 -0.388 -2.195 0.808 +Q2E C7 C7 C CR56 0 -0.743 -0.979 0.210 +Q2E C8 C8 C CR5 0 -0.148 0.321 0.158 +Q2E C C9 C C 0 3.576 1.363 0.488 +Q2E N N1 N NT3 1 2.726 -0.774 -0.430 +Q2E CA CA C CH1 0 2.367 0.639 -0.125 +Q2E O O O O 0 4.202 0.779 1.405 +Q2E CB CB C CH2 0 1.145 0.718 0.805 +Q2E S S S S2 0 -0.690 2.818 -0.961 +Q2E C9 C C CH3 0 -2.039 3.444 -1.963 +Q2E N1 N N NR15 0 -2.062 0.378 -1.011 +Q2E OXT OXT O OC -1 3.852 2.493 0.028 +Q2E H1 H1 H H 0 -3.577 -1.942 -1.188 +Q2E H8 H8 H H 0 -2.950 -3.942 -0.180 +Q2E H3 H3 H H 0 -0.992 -4.103 1.048 +Q2E H4 H4 H H 0 0.406 -2.268 1.308 +Q2E H H H H 0 3.450 -0.788 -0.969 +Q2E H2 H2 H H 0 2.056 -1.200 -0.860 +Q2E H5 H5 H H 0 2.928 -1.227 0.324 +Q2E HA HA H H 0 2.133 1.089 -0.982 +Q2E H10 H10 H H 0 1.306 0.136 1.579 +Q2E H11 H11 H H 0 1.066 1.636 1.143 +Q2E H12 H12 H H 0 -2.878 3.250 -1.529 +Q2E H13 H13 H H 0 -2.019 3.021 -2.828 +Q2E H14 H14 H H 0 -1.945 4.398 -2.069 +Q2E H15 H15 H H 0 -2.721 0.652 -1.494 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q2E C1 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>} +Q2E 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|S<2>,2|H<1>} +Q2E C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +Q2E C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +Q2E C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +Q2E 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>} +Q2E C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<2>,3|H<1>} +Q2E C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){2|C<3>,2|H<1>} +Q2E C C(CCHN)(O)2 +Q2E N N(CCCH)(H)3 +Q2E CA C(CC[5a]HH)(NH3)(COO)(H) +Q2E O O(CCO) +Q2E CB C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2 +Q2E S S(C[5a]C[5a]N[5a])(CH3) +Q2E C9 C(SC[5a])(H)3 +Q2E N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>} +Q2E OXT O(CCO) +Q2E H1 H(C[6a]C[5a,6a]C[6a]) +Q2E H8 H(C[6a]C[6a]2) +Q2E H3 H(C[6a]C[6a]2) +Q2E H4 H(C[6a]C[5a,6a]C[6a]) +Q2E H H(NCHH) +Q2E H2 H(NCHH) +Q2E H5 H(NCHH) +Q2E HA H(CCCN) +Q2E H10 H(CC[5a]CH) +Q2E H11 H(CC[5a]CH) +Q2E H12 H(CHHS) +Q2E H13 H(CHHS) +Q2E H14 H(CHHS) +Q2E H15 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 -Q2E C4 C5 DOUBLE y 1.395 0.0112 1.395 0.0112 -Q2E C3 C4 SINGLE y 1.376 0.0100 1.376 0.0100 +Q2E C4 C5 DOUBLE y 1.394 0.0120 1.394 0.0120 +Q2E C3 C4 SINGLE y 1.376 0.0101 1.376 0.0101 Q2E C5 C6 SINGLE y 1.377 0.0100 1.377 0.0100 Q2E C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 Q2E C6 C7 DOUBLE y 1.401 0.0100 1.401 0.0100 Q2E C2 C7 SINGLE y 1.411 0.0100 1.411 0.0100 Q2E C2 N1 SINGLE y 1.378 0.0100 1.378 0.0100 -Q2E C7 C8 SINGLE y 1.437 0.0100 1.437 0.0100 -Q2E C1 N1 SINGLE y 1.365 0.0100 1.365 0.0100 -Q2E C1 C8 DOUBLE y 1.375 0.0154 1.375 0.0154 -Q2E C8 CB SINGLE n 1.499 0.0100 1.499 0.0100 -Q2E C1 S SINGLE n 1.744 0.0119 1.744 0.0119 -Q2E CA CB SINGLE n 1.539 0.0101 1.539 0.0101 -Q2E C CA SINGLE n 1.539 0.0100 1.539 0.0100 -Q2E N CA SINGLE n 1.466 0.0118 1.466 0.0118 -Q2E C O DOUBLE n 1.191 0.0200 1.191 0.0200 -Q2E S C9 SINGLE n 1.809 0.0191 1.809 0.0191 -Q2E C3 H1 SINGLE n 1.082 0.0130 0.942 0.0188 -Q2E C4 H8 SINGLE n 1.082 0.0130 0.941 0.0181 -Q2E C5 H3 SINGLE n 1.082 0.0130 0.944 0.0181 -Q2E C6 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -Q2E C H5 SINGLE n 1.082 0.0130 0.947 0.0200 -Q2E N H SINGLE n 1.036 0.0160 0.902 0.0200 -Q2E N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -Q2E CA HA SINGLE n 1.089 0.0100 0.984 0.0149 -Q2E CB H10 SINGLE n 1.089 0.0100 0.979 0.0197 -Q2E CB H11 SINGLE n 1.089 0.0100 0.979 0.0197 -Q2E C9 H12 SINGLE n 1.089 0.0100 0.965 0.0106 -Q2E C9 H13 SINGLE n 1.089 0.0100 0.965 0.0106 -Q2E C9 H14 SINGLE n 1.089 0.0100 0.965 0.0106 -Q2E N1 H15 SINGLE n 1.016 0.0100 0.922 0.0200 +Q2E C7 C8 SINGLE y 1.432 0.0100 1.432 0.0100 +Q2E C1 N1 SINGLE y 1.359 0.0132 1.359 0.0132 +Q2E C1 C8 DOUBLE y 1.382 0.0200 1.382 0.0200 +Q2E C8 CB SINGLE n 1.498 0.0100 1.498 0.0100 +Q2E C1 S SINGLE n 1.752 0.0109 1.752 0.0109 +Q2E CA CB SINGLE n 1.535 0.0100 1.535 0.0100 +Q2E C CA SINGLE n 1.532 0.0129 1.532 0.0129 +Q2E N CA SINGLE n 1.486 0.0100 1.486 0.0100 +Q2E C O DOUBLE n 1.251 0.0183 1.251 0.0183 +Q2E S C9 SINGLE n 1.791 0.0145 1.791 0.0145 +Q2E C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +Q2E C3 H1 SINGLE n 1.085 0.0150 0.942 0.0181 +Q2E C4 H8 SINGLE n 1.085 0.0150 0.941 0.0176 +Q2E C5 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +Q2E C6 H4 SINGLE n 1.085 0.0150 0.942 0.0199 +Q2E N H SINGLE n 1.018 0.0520 0.902 0.0102 +Q2E N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +Q2E N H5 SINGLE n 1.018 0.0520 0.902 0.0102 +Q2E CA HA SINGLE n 1.092 0.0100 0.995 0.0200 +Q2E CB H10 SINGLE n 1.092 0.0100 0.981 0.0100 +Q2E CB H11 SINGLE n 1.092 0.0100 0.981 0.0100 +Q2E C9 H12 SINGLE n 1.092 0.0100 0.964 0.0134 +Q2E C9 H13 SINGLE n 1.092 0.0100 0.964 0.0134 +Q2E C9 H14 SINGLE n 1.092 0.0100 0.964 0.0134 +Q2E N1 H15 SINGLE n 1.013 0.0120 0.863 0.0114 loop_ _chem_comp_angle.comp_id @@ -100,58 +138,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q2E N1 C1 C8 107.981 2.30 -Q2E N1 C1 S 123.965 2.05 -Q2E C8 C1 S 128.054 2.21 -Q2E C3 C2 C7 122.250 1.50 -Q2E C3 C2 N1 129.884 1.50 -Q2E C7 C2 N1 107.865 1.50 -Q2E C4 C3 C2 117.385 1.50 -Q2E C4 C3 H1 121.477 1.50 -Q2E C2 C3 H1 121.137 1.50 -Q2E C5 C4 C3 121.628 1.50 -Q2E C5 C4 H8 119.240 1.50 -Q2E C3 C4 H8 119.132 1.50 -Q2E C4 C5 C6 121.212 1.50 -Q2E C4 C5 H3 119.316 1.50 -Q2E C6 C5 H3 119.471 1.50 -Q2E C5 C6 C7 118.817 1.50 -Q2E C5 C6 H4 120.678 1.50 -Q2E C7 C6 H4 120.505 1.50 -Q2E C6 C7 C2 118.706 1.50 -Q2E C6 C7 C8 133.754 1.50 -Q2E C2 C7 C8 107.539 1.50 -Q2E C7 C8 C1 107.854 1.50 -Q2E C7 C8 CB 124.760 1.63 -Q2E C1 C8 CB 127.386 2.95 -Q2E CA C O 120.289 1.60 -Q2E CA C H5 119.547 2.53 -Q2E O C H5 120.163 1.50 -Q2E CA N H 109.453 3.00 -Q2E CA N H2 109.453 3.00 -Q2E H N H2 107.559 3.00 -Q2E CB CA C 108.756 3.00 -Q2E CB CA N 110.386 2.27 -Q2E CB CA HA 108.480 1.50 -Q2E C CA N 112.134 2.59 -Q2E C CA HA 108.186 1.50 -Q2E N CA HA 108.372 1.54 -Q2E C8 CB CA 112.993 1.87 -Q2E C8 CB H10 108.962 1.50 -Q2E C8 CB H11 108.962 1.50 -Q2E CA CB H10 108.816 1.50 -Q2E CA CB H11 108.816 1.50 -Q2E H10 CB H11 107.759 1.50 -Q2E C1 S C9 120.000 3.00 -Q2E S C9 H12 109.066 1.50 -Q2E S C9 H13 109.066 1.50 -Q2E S C9 H14 109.066 1.50 -Q2E H12 C9 H13 109.466 1.50 -Q2E H12 C9 H14 109.466 1.50 -Q2E H13 C9 H14 109.466 1.50 -Q2E C2 N1 C1 108.760 1.50 -Q2E C2 N1 H15 121.618 3.00 -Q2E C1 N1 H15 129.622 3.00 +Q2E N1 C1 C8 108.357 1.50 +Q2E N1 C1 S 124.323 3.00 +Q2E C8 C1 S 127.321 3.00 +Q2E C3 C2 C7 122.273 1.50 +Q2E C3 C2 N1 129.707 1.50 +Q2E C7 C2 N1 108.019 1.50 +Q2E C4 C3 C2 117.418 1.50 +Q2E C4 C3 H1 121.386 1.50 +Q2E C2 C3 H1 121.196 1.50 +Q2E C5 C4 C3 121.574 1.50 +Q2E C5 C4 H8 119.272 1.50 +Q2E C3 C4 H8 119.154 1.50 +Q2E C4 C5 C6 121.228 1.50 +Q2E C4 C5 H3 119.348 1.50 +Q2E C6 C5 H3 119.424 1.50 +Q2E C5 C6 C7 118.811 1.50 +Q2E C5 C6 H4 120.709 1.50 +Q2E C7 C6 H4 120.479 1.50 +Q2E C6 C7 C2 118.695 1.50 +Q2E C6 C7 C8 133.856 1.52 +Q2E C2 C7 C8 107.449 1.50 +Q2E C7 C8 C1 107.217 2.01 +Q2E C7 C8 CB 126.707 2.39 +Q2E C1 C8 CB 126.076 3.00 +Q2E CA C O 117.155 2.01 +Q2E CA C OXT 117.155 2.01 +Q2E O C OXT 125.691 1.50 +Q2E CA N H 109.786 3.00 +Q2E CA N H2 109.786 3.00 +Q2E CA N H5 109.786 3.00 +Q2E H N H2 109.032 3.00 +Q2E H N H5 109.032 3.00 +Q2E H2 N H5 109.032 3.00 +Q2E CB CA C 111.156 1.50 +Q2E CB CA N 110.346 1.50 +Q2E CB CA HA 108.429 1.50 +Q2E C CA N 109.790 1.50 +Q2E C CA HA 108.682 1.50 +Q2E N CA HA 108.404 1.50 +Q2E C8 CB CA 114.021 1.50 +Q2E C8 CB H10 108.909 1.50 +Q2E C8 CB H11 108.909 1.50 +Q2E CA CB H10 108.522 1.50 +Q2E CA CB H11 108.522 1.50 +Q2E H10 CB H11 107.959 3.00 +Q2E C1 S C9 100.687 3.00 +Q2E S C9 H12 109.578 2.48 +Q2E S C9 H13 109.578 2.48 +Q2E S C9 H14 109.578 2.48 +Q2E H12 C9 H13 109.547 1.50 +Q2E H12 C9 H14 109.547 1.50 +Q2E H13 C9 H14 109.547 1.50 +Q2E C2 N1 C1 108.958 1.50 +Q2E C2 N1 H15 125.315 2.11 +Q2E C1 N1 H15 125.727 2.94 loop_ _chem_comp_tor.comp_id @@ -163,22 +204,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q2E sp2_sp2_1 N1 C1 S C9 180.000 5.0 2 -Q2E const_sp2_sp2_3 S C1 N1 C2 180.000 5.0 2 -Q2E const_40 S C1 C8 CB 0.000 10.0 2 -Q2E sp3_sp3_1 C CA CB C8 180.000 10.0 3 -Q2E sp3_sp3_17 H12 C9 S C1 -60.000 10.0 3 -Q2E const_sp2_sp2_7 C3 C2 N1 C1 180.000 5.0 2 -Q2E const_17 C7 C2 C3 C4 0.000 10.0 2 -Q2E const_sp2_sp2_9 C3 C2 C7 C6 0.000 5.0 2 -Q2E const_21 C2 C3 C4 C5 0.000 10.0 2 -Q2E const_25 C3 C4 C5 C6 0.000 10.0 2 -Q2E const_29 C4 C5 C6 C7 0.000 10.0 2 -Q2E const_33 C5 C6 C7 C2 0.000 10.0 2 -Q2E const_16 C6 C7 C8 CB 0.000 10.0 2 -Q2E sp2_sp3_2 C7 C8 CB CA -90.000 10.0 6 -Q2E sp2_sp3_7 O C CA CB 0.000 10.0 6 -Q2E sp3_sp3_10 CB CA N H 180.000 10.0 3 +Q2E const_0 N1 C1 C8 C7 0.000 0.0 1 +Q2E const_1 C8 C1 N1 C2 0.000 0.0 1 +Q2E sp2_sp2_1 N1 C1 S C9 180.000 5.0 2 +Q2E const_2 C7 C2 C3 C4 0.000 0.0 1 +Q2E const_3 C3 C2 C7 C6 0.000 0.0 1 +Q2E const_4 C7 C2 N1 C1 0.000 0.0 1 +Q2E const_5 C2 C3 C4 C5 0.000 0.0 1 +Q2E const_6 C3 C4 C5 C6 0.000 0.0 1 +Q2E const_7 C4 C5 C6 C7 0.000 0.0 1 +Q2E const_8 C5 C6 C7 C2 0.000 0.0 1 +Q2E const_9 C2 C7 C8 C1 0.000 0.0 1 +Q2E sp2_sp3_1 C7 C8 CB H10 150.000 20.0 6 +Q2E sp2_sp3_2 S C9 S C1 180.000 20.0 3 +Q2E sp3_sp3_1 C CA CB C8 180.000 10.0 3 +Q2E sp3_sp3_2 CB CA N H 180.000 10.0 3 +Q2E sp2_sp3_3 O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -198,23 +239,46 @@ _chem_comp_plane_atom.dist_esd Q2E plan-1 C1 0.020 Q2E plan-1 C2 0.020 Q2E plan-1 C3 0.020 -Q2E plan-1 C4 0.020 -Q2E plan-1 C5 0.020 Q2E plan-1 C6 0.020 Q2E plan-1 C7 0.020 Q2E plan-1 C8 0.020 Q2E plan-1 CB 0.020 -Q2E plan-1 H1 0.020 Q2E plan-1 H15 0.020 -Q2E plan-1 H8 0.020 -Q2E plan-1 H3 0.020 -Q2E plan-1 H4 0.020 Q2E plan-1 N1 0.020 Q2E plan-1 S 0.020 -Q2E plan-2 C 0.020 -Q2E plan-2 CA 0.020 -Q2E plan-2 H5 0.020 -Q2E plan-2 O 0.020 +Q2E plan-2 C2 0.020 +Q2E plan-2 C3 0.020 +Q2E plan-2 C4 0.020 +Q2E plan-2 C5 0.020 +Q2E plan-2 C6 0.020 +Q2E plan-2 C7 0.020 +Q2E plan-2 C8 0.020 +Q2E plan-2 H1 0.020 +Q2E plan-2 H3 0.020 +Q2E plan-2 H4 0.020 +Q2E plan-2 H8 0.020 +Q2E plan-2 N1 0.020 +Q2E plan-3 C 0.020 +Q2E plan-3 CA 0.020 +Q2E plan-3 O 0.020 +Q2E plan-3 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 +Q2E ring-1 C1 YES +Q2E ring-1 C2 YES +Q2E ring-1 C7 YES +Q2E ring-1 C8 YES +Q2E ring-1 N1 YES +Q2E ring-2 C2 YES +Q2E ring-2 C3 YES +Q2E ring-2 C4 YES +Q2E ring-2 C5 YES +Q2E ring-2 C6 YES +Q2E ring-2 C7 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -222,19 +286,26 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q2E InChI InChI 1.03 InChI=1S/C12H14N2OS/c1-16-12-10(6-8(13)7-15)9-4-2-3-5-11(9)14-12/h2-5,7-8,14H,6,13H2,1H3/t8-/m0/s1 -Q2E InChIKey InChI 1.03 IAKINSWMXVDWST-QMMMGPOBSA-N -Q2E SMILES_CANONICAL CACTVS 3.385 CSc1[nH]c2ccccc2c1C[C@H](N)C=O -Q2E SMILES CACTVS 3.385 CSc1[nH]c2ccccc2c1C[CH](N)C=O -Q2E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CSc1c(c2ccccc2[nH]1)C[C@@H](C=O)N -Q2E SMILES "OpenEye OEToolkits" 2.0.7 CSc1c(c2ccccc2[nH]1)CC(C=O)N +Q2E InChI InChI 1.06 "InChI=1S/C12H14N2O2S/c1-17-11-8(6-9(13)12(15)16)7-4-2-3-5-10(7)14-11/h2-5,9,14H,6,13H2,1H3,(H,15,16)/t9-/m0/s1" +Q2E InChIKey InChI 1.06 ASASMVXRFIQKAP-VIFPVBQESA-N +Q2E SMILES_CANONICAL CACTVS 3.385 "CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O" +Q2E SMILES CACTVS 3.385 "CSc1[nH]c2ccccc2c1C[CH](N)C(O)=O" +Q2E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSc1c(c2ccccc2[nH]1)C[C@@H](C(=O)O)N" +Q2E SMILES "OpenEye OEToolkits" 2.0.7 "CSc1c(c2ccccc2[nH]1)CC(C(=O)O)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 +Q2E acedrg 314 "dictionary generator" +Q2E acedrg_database 12 "data source" +Q2E rdkit 2023.03.3 "Chemoinformatics tool" +Q2E servalcat 0.4.102 'optimization tool' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q2E acedrg 243 "dictionary generator" -Q2E acedrg_database 11 "data source" -Q2E rdkit 2017.03.2 "Chemoinformatics tool" -Q2E refmac5 5.8.0238 "optimization tool" +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +Q2E peptide H5 H3 diff --git a/q/QCL.cif b/q/QCL.cif index ef45e81c5a..25e76232d8 100644 --- a/q/QCL.cif +++ b/q/QCL.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 -QCL QCL 8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde NON-POLYMER 40 20 . -# +QCL QCL "8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde" NON-POLYMER 40 21 . + data_comp_QCL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QCL CZ1 C CH3 0 60.374 22.975 51.570 -QCL CE1 C CH2 0 60.717 22.820 50.100 -QCL CD C CH1 0 60.955 21.378 49.630 -QCL CE2 C CH2 0 62.183 20.762 50.307 -QCL CZ2 C CH3 0 62.739 19.547 49.603 -QCL CG C CH2 0 59.710 20.517 49.811 -QCL OB O O2 0 59.654 19.543 48.745 -QCL C8 C CR6 0 58.705 18.579 48.741 -QCL C9 C CR16 0 57.543 18.604 49.474 -QCL C10 C CR6 0 56.637 17.526 49.359 -QCL C C C1 0 55.367 17.483 50.123 -QCL O O O 0 55.058 18.280 50.982 -QCL N11 N NRD6 0 56.848 16.483 48.569 -QCL C7 C CR66 0 57.995 16.434 47.822 -QCL C6 C CR66 0 58.968 17.473 47.872 -QCL C5 C CR16 0 60.136 17.356 47.070 -QCL C4 C CR16 0 60.325 16.268 46.265 -QCL C3 C CR16 0 59.368 15.239 46.212 -QCL C2 C CR6 0 58.218 15.304 46.970 -QCL N N NH2 0 57.281 14.289 46.913 -QCL H1 H H 0 60.281 23.920 51.783 -QCL H2 H H 0 61.081 22.591 52.116 -QCL H3 H H 0 59.535 22.520 51.762 -QCL H4 H H 0 61.525 23.344 49.912 -QCL H5 H H 0 59.986 23.201 49.568 -QCL H6 H H 0 61.151 21.421 48.662 -QCL H7 H H 0 61.945 20.514 51.226 -QCL H8 H H 0 62.887 21.445 50.354 -QCL H9 H H 0 63.590 19.298 50.004 -QCL H10 H H 0 62.873 19.749 48.660 -QCL H11 H H 0 62.113 18.806 49.688 -QCL H12 H H 0 58.909 21.084 49.787 -QCL H13 H H 0 59.736 20.063 50.680 -QCL H14 H H 0 57.344 19.325 50.052 -QCL H15 H H 0 54.760 16.781 49.921 -QCL H16 H H 0 60.791 18.034 47.089 -QCL H17 H H 0 61.108 16.205 45.737 -QCL H18 H H 0 59.514 14.494 45.650 -QCL H19 H H 0 56.562 14.321 47.405 -QCL H20 H H 0 57.399 13.607 46.383 +QCL CZ1 C1 C CH3 0 -3.423 -2.578 -0.192 +QCL CE1 C2 C CH2 0 -3.650 -1.255 0.525 +QCL CD C3 C CH1 0 -2.823 -0.058 -0.019 +QCL CE2 C4 C CH2 0 -3.677 1.160 -0.464 +QCL CZ2 C5 C CH3 0 -3.373 1.686 -1.860 +QCL CG C6 C CH2 0 -1.674 0.359 0.962 +QCL OB O1 O O 0 -0.424 -0.235 0.505 +QCL C8 C7 C CR6 0 0.727 0.459 0.281 +QCL C9 C8 C CR16 0 0.932 1.823 0.344 +QCL C10 C9 C CR6 0 2.219 2.332 0.063 +QCL C C10 C C 0 2.456 3.836 0.135 +QCL O O2 O O 0 3.611 4.254 -0.121 +QCL N11 N1 N NRD6 0 3.264 1.596 -0.266 +QCL C7 C11 C CR66 0 3.072 0.249 -0.336 +QCL C6 C12 C CR66 0 1.828 -0.376 -0.076 +QCL C5 C13 C CR16 0 1.744 -1.784 -0.178 +QCL C4 C14 C CR16 0 2.837 -2.525 -0.521 +QCL C3 C15 C CR16 0 4.072 -1.912 -0.781 +QCL CA C16 C CR6 0 4.200 -0.540 -0.692 +QCL N N2 N NH2 0 5.398 0.101 -0.941 +QCL OXT O3 O OC -1 1.495 4.583 0.445 +QCL H1 H1 H H 0 -3.986 -3.264 0.215 +QCL H20 H20 H H 0 -2.486 -2.843 -0.113 +QCL H3 H3 H H 0 -3.655 -2.489 -1.136 +QCL H4 H4 H H 0 -4.604 -1.045 0.465 +QCL H5 H5 H H 0 -3.449 -1.388 1.474 +QCL H6 H6 H H 0 -2.343 -0.382 -0.824 +QCL H7 H7 H H 0 -4.625 0.917 -0.441 +QCL H8 H8 H H 0 -3.557 1.894 0.172 +QCL H9 H9 H H 0 -3.941 2.458 -2.043 +QCL H10 H10 H H 0 -3.555 0.990 -2.519 +QCL H11 H11 H H 0 -2.436 1.954 -1.921 +QCL H12 H12 H H 0 -1.599 1.334 1.001 +QCL H13 H13 H H 0 -1.865 0.049 1.873 +QCL H14 H14 H H 0 0.232 2.412 0.573 +QCL H16 H16 H H 0 0.928 -2.222 -0.008 +QCL H17 H17 H H 0 2.764 -3.465 -0.585 +QCL H18 H18 H H 0 4.818 -2.438 -1.018 +QCL H H H H 0 5.456 0.979 -0.878 +QCL H2 H2 H H 0 6.118 -0.358 -1.166 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QCL CZ1 C(CCHH)(H)3 +QCL CE1 C(CCCH)(CH3)(H)2 +QCL CD C(CCHH)2(CHHO)(H) +QCL CE2 C(CCCH)(CH3)(H)2 +QCL CZ2 C(CCHH)(H)3 +QCL CG C(OC[6a])(CCCH)(H)2 +QCL OB O(C[6a]C[6a,6a]C[6a])(CCHH) +QCL C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|N<2>,3|C<3>} +QCL C9 C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +QCL C10 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>} +QCL C C(C[6a]C[6a]N[6a])(O)2 +QCL O O(CC[6a]O) +QCL N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>} +QCL C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|O<2>,2|H<1>,3|C<3>} +QCL C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>} +QCL C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +QCL C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +QCL C3 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QCL CA C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHH){1|H<1>,3|C<3>} +QCL N N(C[6a]C[6a,6a]C[6a])(H)2 +QCL OXT O(CC[6a]O) +QCL H1 H(CCHH) +QCL H20 H(CCHH) +QCL H3 H(CCHH) +QCL H4 H(CCCH) +QCL H5 H(CCCH) +QCL H6 H(CC3) +QCL H7 H(CCCH) +QCL H8 H(CCCH) +QCL H9 H(CCHH) +QCL H10 H(CCHH) +QCL H11 H(CCHH) +QCL H12 H(CCHO) +QCL H13 H(CCHO) +QCL H14 H(C[6a]C[6a]2) +QCL H16 H(C[6a]C[6a,6a]C[6a]) +QCL H17 H(C[6a]C[6a]2) +QCL H18 H(C[6a]C[6a]2) +QCL H H(NC[6a]H) +QCL H2 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 -QCL C4 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -QCL C5 C4 DOUBLE y 1.361 0.0115 1.361 0.0115 -QCL C3 C2 DOUBLE y 1.374 0.0125 1.374 0.0125 -QCL C6 C5 SINGLE y 1.416 0.0100 1.416 0.0100 -QCL C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QCL C7 C2 SINGLE y 1.427 0.0100 1.427 0.0100 -QCL C7 C6 SINGLE y 1.418 0.0100 1.418 0.0100 -QCL C8 C6 DOUBLE y 1.423 0.0100 1.423 0.0100 -QCL N11 C7 DOUBLE y 1.366 0.0100 1.366 0.0100 -QCL CE2 CZ2 SINGLE n 1.511 0.0200 1.511 0.0200 -QCL OB C8 SINGLE n 1.347 0.0100 1.347 0.0100 -QCL CG OB SINGLE n 1.442 0.0100 1.442 0.0100 -QCL C10 N11 SINGLE y 1.321 0.0102 1.321 0.0102 -QCL C8 C9 SINGLE y 1.367 0.0100 1.367 0.0100 -QCL C9 C10 DOUBLE y 1.408 0.0108 1.408 0.0108 -QCL C10 C SINGLE n 1.481 0.0100 1.481 0.0100 -QCL CD CG SINGLE n 1.512 0.0200 1.512 0.0200 -QCL CD CE2 SINGLE n 1.526 0.0185 1.526 0.0185 -QCL CE1 CD SINGLE n 1.526 0.0185 1.526 0.0185 -QCL C O DOUBLE n 1.211 0.0153 1.211 0.0153 -QCL CZ1 CE1 SINGLE n 1.511 0.0200 1.511 0.0200 -QCL CZ1 H1 SINGLE n 1.089 0.0100 0.973 0.0157 -QCL CZ1 H2 SINGLE n 1.089 0.0100 0.973 0.0157 -QCL CZ1 H3 SINGLE n 1.089 0.0100 0.973 0.0157 -QCL CE1 H4 SINGLE n 1.089 0.0100 0.981 0.0160 -QCL CE1 H5 SINGLE n 1.089 0.0100 0.981 0.0160 -QCL CD H6 SINGLE n 1.089 0.0100 0.989 0.0162 -QCL CE2 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -QCL CE2 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -QCL CZ2 H9 SINGLE n 1.089 0.0100 0.973 0.0157 -QCL CZ2 H10 SINGLE n 1.089 0.0100 0.973 0.0157 -QCL CZ2 H11 SINGLE n 1.089 0.0100 0.973 0.0157 -QCL CG H12 SINGLE n 1.089 0.0100 0.981 0.0108 -QCL CG H13 SINGLE n 1.089 0.0100 0.981 0.0108 -QCL C9 H14 SINGLE n 1.082 0.0130 0.946 0.0120 -QCL C H15 SINGLE n 1.082 0.0130 0.949 0.0200 -QCL C5 H16 SINGLE n 1.082 0.0130 0.944 0.0200 -QCL C4 H17 SINGLE n 1.082 0.0130 0.947 0.0200 -QCL C3 H18 SINGLE n 1.082 0.0130 0.945 0.0196 -QCL N H19 SINGLE n 1.016 0.0100 0.871 0.0200 -QCL N H20 SINGLE n 1.016 0.0100 0.871 0.0200 +QCL C4 C3 SINGLE y 1.405 0.0111 1.405 0.0111 +QCL C5 C4 DOUBLE y 1.364 0.0100 1.364 0.0100 +QCL C3 CA DOUBLE y 1.383 0.0200 1.383 0.0200 +QCL C6 C5 SINGLE y 1.411 0.0100 1.411 0.0100 +QCL CA N SINGLE n 1.373 0.0200 1.373 0.0200 +QCL C7 CA SINGLE y 1.421 0.0112 1.421 0.0112 +QCL C7 C6 SINGLE y 1.415 0.0100 1.415 0.0100 +QCL C8 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +QCL N11 C7 DOUBLE y 1.364 0.0100 1.364 0.0100 +QCL CE2 CZ2 SINGLE n 1.518 0.0129 1.518 0.0129 +QCL OB C8 SINGLE n 1.350 0.0100 1.350 0.0100 +QCL CG OB SINGLE n 1.442 0.0128 1.442 0.0128 +QCL C10 N11 SINGLE y 1.321 0.0100 1.321 0.0100 +QCL C8 C9 SINGLE y 1.367 0.0123 1.367 0.0123 +QCL C9 C10 DOUBLE y 1.409 0.0116 1.409 0.0116 +QCL C10 C SINGLE n 1.518 0.0100 1.518 0.0100 +QCL CD CG SINGLE n 1.510 0.0200 1.510 0.0200 +QCL CD CE2 SINGLE n 1.536 0.0100 1.536 0.0100 +QCL CE1 CD SINGLE n 1.536 0.0100 1.536 0.0100 +QCL C O DOUBLE n 1.251 0.0186 1.251 0.0186 +QCL CZ1 CE1 SINGLE n 1.518 0.0129 1.518 0.0129 +QCL C OXT SINGLE n 1.251 0.0186 1.251 0.0186 +QCL CZ1 H1 SINGLE n 1.092 0.0100 0.976 0.0140 +QCL CZ1 H20 SINGLE n 1.092 0.0100 0.976 0.0140 +QCL CZ1 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +QCL CE1 H4 SINGLE n 1.092 0.0100 0.979 0.0127 +QCL CE1 H5 SINGLE n 1.092 0.0100 0.979 0.0127 +QCL CD H6 SINGLE n 1.092 0.0100 0.988 0.0200 +QCL CE2 H7 SINGLE n 1.092 0.0100 0.979 0.0127 +QCL CE2 H8 SINGLE n 1.092 0.0100 0.979 0.0127 +QCL CZ2 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +QCL CZ2 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +QCL CZ2 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +QCL CG H12 SINGLE n 1.092 0.0100 0.981 0.0100 +QCL CG H13 SINGLE n 1.092 0.0100 0.981 0.0100 +QCL C9 H14 SINGLE n 1.085 0.0150 0.944 0.0109 +QCL C5 H16 SINGLE n 1.085 0.0150 0.943 0.0200 +QCL C4 H17 SINGLE n 1.085 0.0150 0.945 0.0200 +QCL C3 H18 SINGLE n 1.085 0.0150 0.943 0.0168 +QCL N H SINGLE n 1.013 0.0120 0.881 0.0200 +QCL N H2 SINGLE n 1.013 0.0120 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,77 +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 -QCL CE1 CZ1 H1 109.566 1.50 -QCL CE1 CZ1 H2 109.566 1.50 -QCL CE1 CZ1 H3 109.566 1.50 -QCL H1 CZ1 H2 109.380 1.50 -QCL H1 CZ1 H3 109.380 1.50 -QCL H2 CZ1 H3 109.380 1.50 -QCL CD CE1 CZ1 114.215 1.50 -QCL CD CE1 H4 108.471 1.50 -QCL CD CE1 H5 108.471 1.50 -QCL CZ1 CE1 H4 108.717 1.50 -QCL CZ1 CE1 H5 108.717 1.50 -QCL H4 CE1 H5 107.862 1.50 -QCL CG CD CE2 111.094 2.85 -QCL CG CD CE1 111.094 2.85 -QCL CG CD H6 108.221 1.50 -QCL CE2 CD CE1 111.631 1.85 -QCL CE2 CD H6 107.675 1.50 -QCL CE1 CD H6 107.675 1.50 -QCL CZ2 CE2 CD 114.215 1.50 -QCL CZ2 CE2 H7 108.717 1.50 -QCL CZ2 CE2 H8 108.717 1.50 -QCL CD CE2 H7 108.471 1.50 -QCL CD CE2 H8 108.471 1.50 -QCL H7 CE2 H8 107.862 1.50 -QCL CE2 CZ2 H9 109.566 1.50 -QCL CE2 CZ2 H10 109.566 1.50 -QCL CE2 CZ2 H11 109.566 1.50 -QCL H9 CZ2 H10 109.380 1.50 -QCL H9 CZ2 H11 109.380 1.50 -QCL H10 CZ2 H11 109.380 1.50 -QCL OB CG CD 108.560 1.65 -QCL OB CG H12 110.128 1.50 -QCL OB CG H13 110.128 1.50 -QCL CD CG H12 109.978 1.50 -QCL CD CG H13 109.978 1.50 -QCL H12 CG H13 108.397 1.50 -QCL C8 OB CG 118.153 1.50 -QCL C6 C8 OB 114.875 2.31 -QCL C6 C8 C9 120.564 1.50 -QCL OB C8 C9 124.561 1.50 -QCL C8 C9 C10 118.540 1.50 -QCL C8 C9 H14 121.064 1.50 -QCL C10 C9 H14 120.396 1.50 -QCL N11 C10 C9 122.728 1.50 -QCL N11 C10 C 115.228 1.50 -QCL C9 C10 C 122.044 1.50 -QCL C10 C O 124.088 1.50 -QCL C10 C H15 117.267 1.50 -QCL O C H15 118.645 3.00 -QCL C7 N11 C10 118.187 1.50 -QCL C2 C7 C6 119.331 1.50 -QCL C2 C7 N11 118.784 1.50 -QCL C6 C7 N11 121.885 1.50 -QCL C5 C6 C7 119.247 1.50 -QCL C5 C6 C8 122.658 1.50 -QCL C7 C6 C8 118.095 1.50 -QCL C4 C5 C6 120.628 1.50 -QCL C4 C5 H16 119.738 1.50 -QCL C6 C5 H16 119.634 1.50 -QCL C3 C4 C5 120.503 1.50 -QCL C3 C4 H17 119.614 1.50 -QCL C5 C4 H17 119.883 1.50 -QCL C4 C3 C2 120.596 1.50 -QCL C4 C3 H18 119.757 1.50 -QCL C2 C3 H18 119.647 1.50 -QCL C3 C2 N 121.169 2.14 -QCL C3 C2 C7 119.695 1.50 -QCL N C2 C7 119.136 1.79 -QCL C2 N H19 120.453 1.73 -QCL C2 N H20 120.453 1.73 -QCL H19 N H20 119.094 2.24 +QCL CE1 CZ1 H1 109.644 2.81 +QCL CE1 CZ1 H20 109.644 2.81 +QCL CE1 CZ1 H3 109.644 2.81 +QCL H1 CZ1 H20 109.381 1.50 +QCL H1 CZ1 H3 109.381 1.50 +QCL H20 CZ1 H3 109.381 1.50 +QCL CD CE1 CZ1 114.284 1.50 +QCL CD CE1 H4 108.686 1.50 +QCL CD CE1 H5 108.686 1.50 +QCL CZ1 CE1 H4 108.722 1.50 +QCL CZ1 CE1 H5 108.722 1.50 +QCL H4 CE1 H5 107.774 1.50 +QCL CG CD CE2 110.332 1.50 +QCL CG CD CE1 110.332 1.50 +QCL CG CD H6 108.214 3.00 +QCL CE2 CD CE1 112.463 1.85 +QCL CE2 CD H6 107.481 1.50 +QCL CE1 CD H6 107.481 1.50 +QCL CZ2 CE2 CD 114.284 1.50 +QCL CZ2 CE2 H7 108.722 1.50 +QCL CZ2 CE2 H8 108.722 1.50 +QCL CD CE2 H7 108.686 1.50 +QCL CD CE2 H8 108.686 1.50 +QCL H7 CE2 H8 107.774 1.50 +QCL CE2 CZ2 H9 109.644 2.81 +QCL CE2 CZ2 H10 109.644 2.81 +QCL CE2 CZ2 H11 109.644 2.81 +QCL H9 CZ2 H10 109.381 1.50 +QCL H9 CZ2 H11 109.381 1.50 +QCL H10 CZ2 H11 109.381 1.50 +QCL OB CG CD 108.536 2.90 +QCL OB CG H12 110.121 1.50 +QCL OB CG H13 110.121 1.50 +QCL CD CG H12 110.172 1.50 +QCL CD CG H13 110.172 1.50 +QCL H12 CG H13 108.369 1.50 +QCL C8 OB CG 117.870 1.50 +QCL C6 C8 OB 115.095 1.50 +QCL C6 C8 C9 119.424 1.50 +QCL OB C8 C9 125.481 1.50 +QCL C8 C9 C10 118.004 1.50 +QCL C8 C9 H14 121.029 1.50 +QCL C10 C9 H14 120.967 1.50 +QCL N11 C10 C9 125.429 1.50 +QCL N11 C10 C 116.500 1.50 +QCL C9 C10 C 118.071 1.50 +QCL C10 C O 117.241 1.50 +QCL C10 C OXT 117.241 1.50 +QCL O C OXT 125.519 2.17 +QCL C7 N11 C10 116.706 1.50 +QCL CA C7 C6 119.464 1.50 +QCL CA C7 N11 117.504 1.50 +QCL C6 C7 N11 123.032 1.50 +QCL C5 C6 C7 119.226 1.50 +QCL C5 C6 C8 123.369 1.50 +QCL C7 C6 C8 117.405 1.50 +QCL C4 C5 C6 120.456 1.50 +QCL C4 C5 H16 119.768 1.50 +QCL C6 C5 H16 119.776 1.50 +QCL C3 C4 C5 120.741 1.50 +QCL C3 C4 H17 119.439 1.50 +QCL C5 C4 H17 119.820 1.50 +QCL C4 C3 CA 120.308 1.50 +QCL C4 C3 H18 119.902 1.50 +QCL CA C3 H18 119.789 1.50 +QCL C3 CA N 121.546 3.00 +QCL C3 CA C7 119.805 1.50 +QCL N CA C7 118.650 3.00 +QCL CA N H 120.127 3.00 +QCL CA N H2 120.127 3.00 +QCL H N H2 119.747 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,26 +247,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QCL sp3_sp3_40 CD CE1 CZ1 H1 180.000 10.0 3 -QCL const_10 C2 C7 N11 C10 180.000 10.0 2 -QCL const_sp2_sp2_5 C5 C6 C7 C2 0.000 5.0 2 -QCL const_19 N C2 C7 C6 180.000 10.0 2 -QCL const_33 C4 C5 C6 C7 0.000 10.0 2 -QCL const_29 C3 C4 C5 C6 0.000 10.0 2 -QCL const_25 C2 C3 C4 C5 0.000 10.0 2 -QCL const_23 N C2 C3 C4 180.000 10.0 2 -QCL sp2_sp2_1 C3 C2 N H19 180.000 5.0 2 -QCL sp3_sp3_34 CG CD CE1 CZ1 60.000 10.0 3 -QCL sp3_sp3_22 CG CD CE2 CZ2 180.000 10.0 3 -QCL sp3_sp3_16 CE2 CD CG OB 60.000 10.0 3 -QCL sp3_sp3_1 CD CE2 CZ2 H9 180.000 10.0 3 -QCL sp3_sp3_10 CD CG OB C8 180.000 10.0 3 -QCL sp2_sp2_5 C6 C8 OB CG 180.000 5.0 2 -QCL const_sp2_sp2_4 C5 C6 C8 OB 0.000 5.0 2 -QCL const_39 OB C8 C9 C10 180.000 10.0 2 -QCL const_15 C C10 C9 C8 180.000 10.0 2 -QCL sp2_sp2_8 O C C10 N11 0.000 5.0 2 -QCL const_12 C C10 N11 C7 180.000 10.0 2 +QCL sp3_sp3_1 CD CE1 CZ1 H1 180.000 10.0 3 +QCL const_0 CA C7 N11 C10 180.000 0.0 1 +QCL const_1 C5 C6 C7 CA 0.000 0.0 1 +QCL const_2 C6 C7 CA N 180.000 0.0 1 +QCL const_3 C4 C5 C6 C7 0.000 0.0 1 +QCL const_4 C3 C4 C5 C6 0.000 0.0 1 +QCL const_5 CA C3 C4 C5 0.000 0.0 1 +QCL const_6 C4 C3 CA N 180.000 0.0 1 +QCL sp2_sp2_1 C3 CA N H 180.000 5.0 2 +QCL sp3_sp3_2 CG CD CE1 CZ1 60.000 10.0 3 +QCL sp3_sp3_3 CG CD CE2 CZ2 180.000 10.0 3 +QCL sp3_sp3_4 CE2 CD CG OB 60.000 10.0 3 +QCL sp3_sp3_5 CD CE2 CZ2 H9 180.000 10.0 3 +QCL sp2_sp3_1 CD CG OB C8 180.000 20.0 3 +QCL sp2_sp2_2 C6 C8 OB CG 180.000 5.0 2 +QCL const_7 C5 C6 C8 OB 0.000 0.0 1 +QCL const_8 OB C8 C9 C10 180.000 0.0 1 +QCL const_9 C C10 C9 C8 180.000 0.0 1 +QCL sp2_sp2_3 O C C10 N11 0.000 5.0 2 +QCL const_10 C C10 N11 C7 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -228,55 +276,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QCL chir_1 CD CG CE2 CE1 both +QCL chir_1 CD CG CE2 CE1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QCL plan-1 C 0.020 -QCL plan-1 C10 0.020 -QCL plan-1 C2 0.020 -QCL plan-1 C3 0.020 -QCL plan-1 C4 0.020 -QCL plan-1 C5 0.020 -QCL plan-1 C6 0.020 -QCL plan-1 C7 0.020 -QCL plan-1 C8 0.020 -QCL plan-1 C9 0.020 -QCL plan-1 H14 0.020 -QCL plan-1 H16 0.020 -QCL plan-1 H17 0.020 -QCL plan-1 H18 0.020 -QCL plan-1 N 0.020 -QCL plan-1 N11 0.020 -QCL plan-1 OB 0.020 -QCL plan-2 C 0.020 -QCL plan-2 C10 0.020 -QCL plan-2 H15 0.020 -QCL plan-2 O 0.020 -QCL plan-3 C2 0.020 -QCL plan-3 H19 0.020 -QCL plan-3 H20 0.020 -QCL plan-3 N 0.020 +QCL plan-1 C 0.020 +QCL plan-1 C10 0.020 +QCL plan-1 C5 0.020 +QCL plan-1 C6 0.020 +QCL plan-1 C7 0.020 +QCL plan-1 C8 0.020 +QCL plan-1 C9 0.020 +QCL plan-1 CA 0.020 +QCL plan-1 H14 0.020 +QCL plan-1 N11 0.020 +QCL plan-1 OB 0.020 +QCL plan-2 C3 0.020 +QCL plan-2 C4 0.020 +QCL plan-2 C5 0.020 +QCL plan-2 C6 0.020 +QCL plan-2 C7 0.020 +QCL plan-2 C8 0.020 +QCL plan-2 CA 0.020 +QCL plan-2 H16 0.020 +QCL plan-2 H17 0.020 +QCL plan-2 H18 0.020 +QCL plan-2 N 0.020 +QCL plan-2 N11 0.020 +QCL plan-3 C 0.020 +QCL plan-3 C10 0.020 +QCL plan-3 O 0.020 +QCL plan-3 OXT 0.020 +QCL plan-4 CA 0.020 +QCL plan-4 H 0.020 +QCL plan-4 H2 0.020 +QCL 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 +QCL ring-1 C8 YES +QCL ring-1 C9 YES +QCL ring-1 C10 YES +QCL ring-1 N11 YES +QCL ring-1 C7 YES +QCL ring-1 C6 YES +QCL ring-2 C7 YES +QCL ring-2 C6 YES +QCL ring-2 C5 YES +QCL ring-2 C4 YES +QCL ring-2 C3 YES +QCL ring-2 CA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QCL InChI InChI 1.03 InChI=1S/C16H20N2O2/c1-3-11(4-2)10-20-15-8-12(9-19)18-16-13(15)6-5-7-14(16)17/h5-9,11H,3-4,10,17H2,1-2H3 -QCL InChIKey InChI 1.03 AQOQCQJUNUSUOP-UHFFFAOYSA-N -QCL SMILES_CANONICAL CACTVS 3.385 CCC(CC)COc1cc(C=O)nc2c(N)cccc12 -QCL SMILES CACTVS 3.385 CCC(CC)COc1cc(C=O)nc2c(N)cccc12 -QCL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CCC(CC)COc1cc(nc2c1cccc2N)C=O -QCL SMILES "OpenEye OEToolkits" 2.0.5 CCC(CC)COc1cc(nc2c1cccc2N)C=O +QCL InChI InChI 1.06 "InChI=1S/C16H20N2O3/c1-3-10(4-2)9-21-14-8-13(16(19)20)18-15-11(14)6-5-7-12(15)17/h5-8,10H,3-4,9,17H2,1-2H3,(H,19,20)" +QCL InChIKey InChI 1.06 KNUNTLVQQZHNHC-UHFFFAOYSA-N +QCL SMILES_CANONICAL CACTVS 3.385 "CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O" +QCL SMILES CACTVS 3.385 "CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O" +QCL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)COc1cc(nc2c1cccc2N)C(=O)O" +QCL SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)COc1cc(nc2c1cccc2N)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 -QCL acedrg 243 "dictionary generator" -QCL acedrg_database 11 "data source" -QCL rdkit 2017.03.2 "Chemoinformatics tool" -QCL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QCL acedrg 314 "dictionary generator" +QCL acedrg_database 12 "data source" +QCL rdkit 2023.03.3 "Chemoinformatics tool" +QCL servalcat 0.4.102 'optimization tool' diff --git a/q/QCN.cif b/q/QCN.cif index 1183a9961a..cc168aa0a3 100644 --- a/q/QCN.cif +++ b/q/QCN.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QCN QCN (2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal NON-POLYMER 35 16 . +QCN QCN "(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal" NON-POLYMER 36 17 . data_comp_QCN loop_ @@ -20,87 +20,130 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QCN C1 C1 C CT 0 -24.912 15.977 -13.427 -QCN C2 C2 C CH3 0 -24.374 15.187 -14.627 -QCN C3 C3 C CH3 0 -23.960 17.161 -13.207 -QCN C4 C4 C CH3 0 -24.803 15.076 -12.189 -QCN N N N NT2 0 -29.778 13.824 -11.888 -QCN CA CA C CH1 0 -30.578 14.228 -13.049 -QCN CB CB C CH2 0 -29.679 14.474 -14.270 -QCN CG CG C CR6 0 -28.700 15.606 -14.083 -QCN CD1 CD1 C CR16 0 -29.116 16.928 -14.129 -QCN CE1 CE1 C CR16 0 -28.219 17.969 -13.956 -QCN CZ CZ C CR6 0 -26.874 17.710 -13.731 -QCN OH OH O OH1 0 -26.151 18.871 -13.586 -QCN CE2 CE2 C CR6 0 -26.392 16.376 -13.671 -QCN CD2 CD2 C CR16 0 -27.345 15.361 -13.855 -QCN C C C C1 0 -31.640 13.182 -13.432 -QCN O O O O 0 -32.524 13.468 -14.177 -QCN H1 H1 H H 0 -24.504 15.705 -15.441 -QCN H22 H2 H H 0 -24.847 14.341 -14.705 -QCN H3 H3 H H 0 -23.424 15.013 -14.505 -QCN H4 H4 H H 0 -24.247 17.674 -12.432 -QCN H5 H5 H H 0 -23.955 17.730 -13.996 -QCN H6 H6 H H 0 -23.059 16.830 -13.051 -QCN H7 H7 H H 0 -25.261 15.497 -11.440 -QCN H8 H8 H H 0 -23.867 14.942 -11.959 -QCN H9 H9 H H 0 -25.212 14.213 -12.371 -QCN H H10 H H 0 -30.296 13.389 -11.290 -QCN H2 H11 H H 0 -29.452 14.557 -11.475 -QCN HA H13 H H 0 -31.039 15.070 -12.832 -QCN H14 H14 H H 0 -30.246 14.671 -15.044 -QCN H15 H15 H H 0 -29.182 13.652 -14.466 -QCN H16 H16 H H 0 -30.026 17.122 -14.281 -QCN H17 H17 H H 0 -28.523 18.861 -13.992 -QCN H18 H18 H H 0 -25.932 19.331 -14.280 -QCN H19 H19 H H 0 -27.049 14.463 -13.822 -QCN H20 H20 H H 0 -31.586 12.308 -13.071 +QCN C1 C1 C CT 0 -2.537 0.482 -0.180 +QCN C2 C2 C CH3 0 -3.441 1.402 0.703 +QCN C3 C3 C CH3 0 -3.306 -0.812 -0.621 +QCN C4 C4 C CH3 0 -2.351 1.288 -1.529 +QCN N N N NT3 1 3.744 -1.544 -0.419 +QCN CA CA C CH1 0 3.182 -0.300 -1.023 +QCN CB CB C CH2 0 2.597 0.648 0.034 +QCN CG CG C CR6 0 1.280 0.194 0.656 +QCN CD1 CD1 C CR16 0 1.259 -0.517 1.834 +QCN CE1 CE1 C CR16 0 0.069 -0.926 2.396 +QCN CZ CZ C CR6 0 -1.134 -0.624 1.783 +QCN OH OH O OH1 0 -2.191 -1.119 2.501 +QCN CE2 CE2 C CR6 0 -1.214 0.109 0.562 +QCN CD2 CD2 C CR16 0 0.062 0.491 0.053 +QCN C C C C 0 4.279 0.398 -1.846 +QCN O O O O 0 5.406 0.555 -1.319 +QCN OXT OXT O OC -1 3.964 0.766 -3.000 +QCN H1 H1 H H 0 -4.275 1.602 0.239 +QCN H22 H22 H H 0 -2.974 2.234 0.897 +QCN H3 H3 H H 0 -3.647 0.958 1.538 +QCN H4 H4 H H 0 -4.114 -0.575 -1.112 +QCN H5 H5 H H 0 -3.554 -1.330 0.158 +QCN H6 H6 H H 0 -2.733 -1.356 -1.191 +QCN H7 H7 H H 0 -1.815 0.769 -2.156 +QCN H8 H8 H H 0 -1.898 2.132 -1.352 +QCN H9 H9 H H 0 -3.218 1.476 -1.936 +QCN H H H H 0 4.073 -2.073 -1.072 +QCN H2 H2 H H 0 3.106 -2.008 0.019 +QCN H10 H10 H H 0 4.415 -1.348 0.152 +QCN HA HA H H 0 2.448 -0.564 -1.641 +QCN H14 H14 H H 0 3.264 0.763 0.748 +QCN H15 H15 H H 0 2.462 1.530 -0.381 +QCN H16 H16 H H 0 2.073 -0.730 2.264 +QCN H17 H17 H H 0 0.072 -1.413 3.202 +QCN H18 H18 H H 0 -2.973 -0.995 2.227 +QCN H19 H19 H H 0 0.090 0.980 -0.753 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QCN C1 C(C[6a]C[6a]2)(CH3)3 +QCN C2 C(CC[6a]CC)(H)3 +QCN C3 C(CC[6a]CC)(H)3 +QCN C4 C(CC[6a]CC)(H)3 +QCN N N(CCCH)(H)3 +QCN CA C(CC[6a]HH)(NH3)(COO)(H) +QCN CB C(C[6a]C[6a]2)(CCHN)(H)2 +QCN CG C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>} +QCN CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +QCN CE1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|C<4>} +QCN CZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +QCN OH O(C[6a]C[6a]2)(H) +QCN CE2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|H<1>} +QCN CD2 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +QCN C C(CCHN)(O)2 +QCN O O(CCO) +QCN OXT O(CCO) +QCN H1 H(CCHH) +QCN H22 H(CCHH) +QCN H3 H(CCHH) +QCN H4 H(CCHH) +QCN H5 H(CCHH) +QCN H6 H(CCHH) +QCN H7 H(CCHH) +QCN H8 H(CCHH) +QCN H9 H(CCHH) +QCN H H(NCHH) +QCN H2 H(NCHH) +QCN H10 H(NCHH) +QCN HA H(CCCN) +QCN H14 H(CC[6a]CH) +QCN H15 H(CC[6a]CH) +QCN H16 H(C[6a]C[6a]2) +QCN H17 H(C[6a]C[6a]2) +QCN H18 H(OC[6a]) +QCN 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 -QCN C O DOUBLE n 1.191 0.0200 1.191 0.0200 -QCN CB CG SINGLE n 1.508 0.0100 1.508 0.0100 -QCN CA CB SINGLE n 1.535 0.0103 1.535 0.0103 -QCN CA C SINGLE n 1.539 0.0100 1.539 0.0100 -QCN CG CD1 DOUBLE y 1.385 0.0110 1.385 0.0110 -QCN CD1 CE1 SINGLE y 1.383 0.0100 1.383 0.0100 -QCN CG CD2 SINGLE y 1.394 0.0100 1.394 0.0100 -QCN CE1 CZ DOUBLE y 1.383 0.0100 1.383 0.0100 -QCN N CA SINGLE n 1.466 0.0118 1.466 0.0118 -QCN CE2 CD2 DOUBLE y 1.396 0.0100 1.396 0.0100 -QCN C1 C2 SINGLE n 1.532 0.0112 1.532 0.0112 +QCN C O DOUBLE n 1.251 0.0183 1.251 0.0183 +QCN CB CG SINGLE n 1.523 0.0100 1.523 0.0100 +QCN CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +QCN CA C SINGLE n 1.531 0.0171 1.531 0.0171 +QCN CG CD1 DOUBLE y 1.389 0.0172 1.389 0.0172 +QCN CD1 CE1 SINGLE y 1.383 0.0103 1.383 0.0103 +QCN CG CD2 SINGLE y 1.390 0.0114 1.390 0.0114 +QCN CE1 CZ DOUBLE y 1.384 0.0100 1.384 0.0100 +QCN N CA SINGLE n 1.489 0.0100 1.489 0.0100 +QCN CE2 CD2 DOUBLE y 1.395 0.0163 1.395 0.0163 +QCN C1 C2 SINGLE n 1.530 0.0187 1.530 0.0187 QCN CZ CE2 SINGLE y 1.407 0.0100 1.407 0.0100 -QCN CZ OH SINGLE n 1.374 0.0155 1.374 0.0155 +QCN CZ OH SINGLE n 1.364 0.0107 1.364 0.0107 QCN C1 CE2 SINGLE n 1.540 0.0100 1.540 0.0100 -QCN C1 C4 SINGLE n 1.532 0.0112 1.532 0.0112 -QCN C1 C3 SINGLE n 1.532 0.0112 1.532 0.0112 -QCN C2 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C2 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C2 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C3 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C3 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C3 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C4 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C4 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN C4 H9 SINGLE n 1.089 0.0100 0.973 0.0141 -QCN N H SINGLE n 1.036 0.0160 0.902 0.0200 -QCN N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -QCN CA HA SINGLE n 1.089 0.0100 0.984 0.0149 -QCN CB H14 SINGLE n 1.089 0.0100 0.980 0.0164 -QCN CB H15 SINGLE n 1.089 0.0100 0.980 0.0164 -QCN CD1 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -QCN CE1 H17 SINGLE n 1.082 0.0130 0.942 0.0141 -QCN OH H18 SINGLE n 0.966 0.0059 0.861 0.0200 -QCN CD2 H19 SINGLE n 1.082 0.0130 0.946 0.0164 -QCN C H20 SINGLE n 1.082 0.0130 0.947 0.0200 +QCN C1 C4 SINGLE n 1.530 0.0187 1.530 0.0187 +QCN C1 C3 SINGLE n 1.530 0.0187 1.530 0.0187 +QCN C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +QCN C2 H1 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C2 H22 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C2 H3 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C3 H4 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C3 H5 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C3 H6 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C4 H7 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C4 H8 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN C4 H9 SINGLE n 1.092 0.0100 0.972 0.0176 +QCN N H SINGLE n 1.018 0.0520 0.902 0.0102 +QCN N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +QCN N H10 SINGLE n 1.018 0.0520 0.902 0.0102 +QCN CA HA SINGLE n 1.092 0.0100 0.994 0.0200 +QCN CB H14 SINGLE n 1.092 0.0100 0.983 0.0163 +QCN CB H15 SINGLE n 1.092 0.0100 0.983 0.0163 +QCN CD1 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +QCN CE1 H17 SINGLE n 1.085 0.0150 0.941 0.0137 +QCN OH H18 SINGLE n 0.966 0.0059 0.858 0.0200 +QCN CD2 H19 SINGLE n 1.085 0.0150 0.947 0.0147 loop_ _chem_comp_angle.comp_id @@ -109,67 +152,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QCN C2 C1 CE2 110.727 1.50 -QCN C2 C1 C4 108.339 1.50 -QCN C2 C1 C3 108.339 1.50 -QCN CE2 C1 C4 110.727 1.50 -QCN CE2 C1 C3 110.727 1.50 -QCN C4 C1 C3 108.339 1.50 -QCN C1 C2 H1 109.561 1.50 -QCN C1 C2 H22 109.561 1.50 -QCN C1 C2 H3 109.561 1.50 -QCN H1 C2 H22 109.375 1.50 -QCN H1 C2 H3 109.375 1.50 -QCN H22 C2 H3 109.375 1.50 -QCN C1 C3 H4 109.561 1.50 -QCN C1 C3 H5 109.561 1.50 -QCN C1 C3 H6 109.561 1.50 -QCN H4 C3 H5 109.375 1.50 -QCN H4 C3 H6 109.375 1.50 -QCN H5 C3 H6 109.375 1.50 -QCN C1 C4 H7 109.561 1.50 -QCN C1 C4 H8 109.561 1.50 -QCN C1 C4 H9 109.561 1.50 -QCN H7 C4 H8 109.375 1.50 -QCN H7 C4 H9 109.375 1.50 -QCN H8 C4 H9 109.375 1.50 -QCN CA N H 109.453 3.00 -QCN CA N H2 109.453 3.00 -QCN H N H2 107.559 3.00 -QCN CB CA C 108.756 3.00 -QCN CB CA N 110.386 2.27 -QCN CB CA HA 108.240 1.50 -QCN C CA N 112.134 2.59 -QCN C CA HA 108.186 1.50 -QCN N CA HA 108.372 1.54 -QCN CG CB CA 113.420 1.89 -QCN CG CB H14 108.862 1.50 -QCN CG CB H15 108.862 1.50 -QCN CA CB H14 108.793 1.50 -QCN CA CB H15 108.793 1.50 -QCN H14 CB H15 107.782 1.50 -QCN CB CG CD1 121.221 1.50 -QCN CB CG CD2 121.062 1.50 -QCN CD1 CG CD2 117.717 1.50 -QCN CG CD1 CE1 121.248 1.50 -QCN CG CD1 H16 119.426 1.50 -QCN CE1 CD1 H16 119.319 1.50 -QCN CD1 CE1 CZ 119.723 1.50 -QCN CD1 CE1 H17 120.361 1.50 -QCN CZ CE1 H17 119.916 1.50 -QCN CE1 CZ CE2 120.579 1.50 -QCN CE1 CZ OH 119.711 3.00 -QCN CE2 CZ OH 119.711 3.00 -QCN CZ OH H18 120.000 3.00 -QCN CD2 CE2 CZ 117.742 1.50 -QCN CD2 CE2 C1 120.800 1.50 -QCN CZ CE2 C1 121.458 1.50 -QCN CG CD2 CE2 122.997 1.50 -QCN CG CD2 H19 119.034 1.50 -QCN CE2 CD2 H19 117.968 1.50 -QCN O C CA 120.289 1.60 -QCN O C H20 120.163 1.50 -QCN CA C H20 119.547 2.53 +QCN C2 C1 CE2 110.727 1.86 +QCN C2 C1 C4 108.339 3.00 +QCN C2 C1 C3 108.339 3.00 +QCN CE2 C1 C4 110.727 1.86 +QCN CE2 C1 C3 110.727 1.86 +QCN C4 C1 C3 108.339 3.00 +QCN C1 C2 H1 109.580 1.50 +QCN C1 C2 H22 109.580 1.50 +QCN C1 C2 H3 109.580 1.50 +QCN H1 C2 H22 109.326 1.62 +QCN H1 C2 H3 109.326 1.62 +QCN H22 C2 H3 109.326 1.62 +QCN C1 C3 H4 109.580 1.50 +QCN C1 C3 H5 109.580 1.50 +QCN C1 C3 H6 109.580 1.50 +QCN H4 C3 H5 109.326 1.62 +QCN H4 C3 H6 109.326 1.62 +QCN H5 C3 H6 109.326 1.62 +QCN C1 C4 H7 109.580 1.50 +QCN C1 C4 H8 109.580 1.50 +QCN C1 C4 H9 109.580 1.50 +QCN H7 C4 H8 109.326 1.62 +QCN H7 C4 H9 109.326 1.62 +QCN H8 C4 H9 109.326 1.62 +QCN CA N H 109.791 3.00 +QCN CA N H2 109.791 3.00 +QCN CA N H10 109.791 3.00 +QCN H N H2 109.032 3.00 +QCN H N H10 109.032 3.00 +QCN H2 N H10 109.032 3.00 +QCN CB CA C 111.980 3.00 +QCN CB CA N 109.965 3.00 +QCN CB CA HA 108.686 1.50 +QCN C CA N 109.085 1.50 +QCN C CA HA 108.746 1.50 +QCN N CA HA 108.547 1.50 +QCN CG CB CA 114.693 2.05 +QCN CG CB H14 108.859 1.50 +QCN CG CB H15 108.859 1.50 +QCN CA CB H14 108.494 1.50 +QCN CA CB H15 108.494 1.50 +QCN H14 CB H15 107.843 2.16 +QCN CB CG CD1 120.906 1.50 +QCN CB CG CD2 120.980 1.50 +QCN CD1 CG CD2 118.114 1.50 +QCN CG CD1 CE1 121.722 1.50 +QCN CG CD1 H16 119.200 1.50 +QCN CE1 CD1 H16 119.078 1.50 +QCN CD1 CE1 CZ 119.915 1.50 +QCN CD1 CE1 H17 120.254 1.50 +QCN CZ CE1 H17 119.831 1.50 +QCN CE1 CZ CE2 121.053 1.50 +QCN CE1 CZ OH 119.383 3.00 +QCN CE2 CZ OH 119.564 1.50 +QCN CZ OH H18 108.427 3.00 +QCN CD2 CE2 CZ 115.898 1.50 +QCN CD2 CE2 C1 121.651 1.50 +QCN CZ CE2 C1 122.452 1.50 +QCN CG CD2 CE2 123.299 1.50 +QCN CG CD2 H19 118.924 1.50 +QCN CE2 CD2 H19 117.777 1.50 +QCN O C CA 117.219 3.00 +QCN O C OXT 125.562 1.50 +QCN CA C OXT 117.219 3.00 loop_ _chem_comp_tor.comp_id @@ -181,21 +227,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QCN sp3_sp3_19 C4 C1 C2 H1 60.000 10.0 3 -QCN sp2_sp3_14 CD2 CE2 C1 C2 -90.000 10.0 6 -QCN sp3_sp3_37 C2 C1 C3 H4 60.000 10.0 3 -QCN sp3_sp3_25 C2 C1 C4 H7 180.000 10.0 3 -QCN sp2_sp2_1 CE1 CZ OH H18 180.000 5.0 2 -QCN const_16 C1 CE2 CZ OH 0.000 10.0 2 -QCN const_18 CG CD2 CE2 C1 180.000 10.0 2 -QCN sp3_sp3_10 CB CA N H 180.000 10.0 3 -QCN sp2_sp3_7 O C CA CB 0.000 10.0 6 -QCN sp3_sp3_1 C CA CB CG 180.000 10.0 3 -QCN sp2_sp3_2 CD1 CG CB CA -90.000 10.0 6 -QCN const_22 CE2 CD2 CG CB 180.000 10.0 2 -QCN const_sp2_sp2_2 CE1 CD1 CG CB 180.000 5.0 2 -QCN const_sp2_sp2_5 CG CD1 CE1 CZ 0.000 5.0 2 -QCN const_10 CD1 CE1 CZ OH 180.000 10.0 2 +QCN sp3_sp3_1 C4 C1 C2 H1 60.000 10.0 3 +QCN sp2_sp3_1 CD2 CE2 C1 C2 -90.000 20.0 6 +QCN sp3_sp3_2 C2 C1 C3 H4 60.000 10.0 3 +QCN sp3_sp3_3 C2 C1 C4 H7 180.000 10.0 3 +QCN sp2_sp2_1 CE1 CZ OH H18 180.000 5.0 2 +QCN const_0 C1 CE2 CZ OH 0.000 0.0 1 +QCN const_1 CG CD2 CE2 C1 180.000 0.0 1 +QCN sp3_sp3_4 CB CA N H 180.000 10.0 3 +QCN sp2_sp3_2 O C CA CB 0.000 20.0 6 +QCN sp3_sp3_5 C CA CB CG 180.000 10.0 3 +QCN sp2_sp3_3 CD1 CG CB CA -90.000 20.0 6 +QCN const_2 CE2 CD2 CG CB 180.000 0.0 1 +QCN const_3 CE1 CD1 CG CB 180.000 0.0 1 +QCN const_4 CG CD1 CE1 CZ 0.000 0.0 1 +QCN const_5 CD1 CE1 CZ OH 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -205,8 +251,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QCN chir_1 C1 CE2 C2 C4 both -QCN chir_2 CA N C CB positive +QCN chir_1 CA N C CB positive +QCN chir_2 C1 CE2 C2 C4 both loop_ _chem_comp_plane_atom.comp_id @@ -227,8 +273,20 @@ QCN plan-1 H19 0.020 QCN plan-1 OH 0.020 QCN plan-2 C 0.020 QCN plan-2 CA 0.020 -QCN plan-2 H20 0.020 QCN plan-2 O 0.020 +QCN 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 +QCN ring-1 CG YES +QCN ring-1 CD1 YES +QCN ring-1 CE1 YES +QCN ring-1 CZ YES +QCN ring-1 CE2 YES +QCN ring-1 CD2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -236,19 +294,26 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QCN InChI InChI 1.03 InChI=1S/C13H19NO2/c1-13(2,3)11-7-9(4-5-12(11)16)6-10(14)8-15/h4-5,7-8,10,16H,6,14H2,1-3H3/t10-/m0/s1 -QCN InChIKey InChI 1.03 ZDZVZAZXDTYDPS-JTQLQIEISA-N -QCN SMILES_CANONICAL CACTVS 3.385 CC(C)(C)c1cc(C[C@H](N)C=O)ccc1O -QCN SMILES CACTVS 3.385 CC(C)(C)c1cc(C[CH](N)C=O)ccc1O -QCN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(C)c1cc(ccc1O)C[C@@H](C=O)N -QCN SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(C)c1cc(ccc1O)CC(C=O)N +QCN InChI InChI 1.06 "InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1" +QCN InChIKey InChI 1.06 OPICDRDJURXPOL-JTQLQIEISA-N +QCN SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cc(C[C@H](N)C(O)=O)ccc1O" +QCN SMILES CACTVS 3.385 "CC(C)(C)c1cc(C[CH](N)C(O)=O)ccc1O" +QCN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(ccc1O)C[C@@H](C(=O)O)N" +QCN SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(ccc1O)CC(C(=O)O)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 +QCN acedrg 314 "dictionary generator" +QCN acedrg_database 12 "data source" +QCN rdkit 2023.03.3 "Chemoinformatics tool" +QCN servalcat 0.4.102 'optimization tool' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QCN acedrg 243 "dictionary generator" -QCN acedrg_database 11 "data source" -QCN rdkit 2017.03.2 "Chemoinformatics tool" -QCN refmac5 5.8.0238 "optimization tool" +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +QCN peptide H10 H3 diff --git a/q/QDD.cif b/q/QDD.cif index 159ba6ecb2..bc3c389753 100644 --- a/q/QDD.cif +++ b/q/QDD.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 -QDD QDD "2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid" NON-POLYMER 26 17 . -# +QDD QDD "2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid" NON-POLYMER 26 18 . + data_comp_QDD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QDD OD1 O O 0 46.077 39.906 11.899 -QDD CG C C 0 45.787 41.064 12.251 -QDD OD2 O OC -1 46.118 42.082 11.616 -QDD CB C CH2 0 44.980 41.249 13.533 -QDD C8 C CR6 0 43.688 42.009 13.334 -QDD C9 C CR16 0 43.588 43.328 13.766 -QDD C10 C CR6 0 42.387 44.043 13.583 -QDD C C C1 0 42.229 45.449 14.026 -QDD O O O 0 43.099 46.097 14.567 -QDD N11 N NRD6 0 41.319 43.512 13.005 -QDD C7 C CR66 0 41.371 42.215 12.562 -QDD C6 C CR66 0 42.545 41.411 12.703 -QDD C5 C CR16 0 42.519 40.074 12.217 -QDD C4 C CR16 0 41.398 39.565 11.628 -QDD C3 C CR16 0 40.241 40.351 11.486 -QDD C2 C CR6 0 40.211 41.653 11.938 -QDD N N NH2 0 39.068 42.418 11.794 -QDD H2 H H 0 45.531 41.722 14.178 -QDD H3 H H 0 44.781 40.374 13.907 -QDD H4 H H 0 44.328 43.736 14.181 -QDD H5 H H 0 41.388 45.863 13.874 -QDD H6 H H 0 43.285 39.526 12.301 -QDD H7 H H 0 41.398 38.673 11.310 -QDD H8 H H 0 39.474 39.982 11.075 -QDD H9 H H 0 39.041 43.236 12.095 -QDD H10 H H 0 38.362 42.090 11.402 +QDD OD1 O1 O O 0 -4.056 -0.143 -0.006 +QDD CG C1 C C 0 -3.384 0.599 -0.755 +QDD OD2 O2 O OC -1 -3.525 0.651 -1.996 +QDD CB C2 C CH2 0 -2.330 1.492 -0.116 +QDD C8 C3 C CR6 0 -1.106 0.746 0.369 +QDD C9 C4 C CR16 0 -0.985 0.468 1.679 +QDD C10 C5 C CR6 0 0.148 -0.233 2.180 +QDD C C6 C C 0 0.263 -0.532 3.670 +QDD O O3 O O 0 -0.657 -0.147 4.432 +QDD N11 N1 N NRD6 0 1.130 -0.650 1.405 +QDD C7 C7 C CR66 0 1.044 -0.392 0.067 +QDD C6 C8 C CR66 0 -0.063 0.310 -0.517 +QDD C5 C9 C CR16 0 -0.021 0.508 -1.924 +QDD C4 C10 C CR16 0 1.017 0.056 -2.682 +QDD C3 C11 C CR16 0 2.093 -0.628 -2.100 +QDD C2 C12 C CR6 0 2.117 -0.854 -0.743 +QDD N N2 N NH2 0 3.159 -1.525 -0.133 +QDD OXT OXT O OC -1 1.282 -1.153 4.059 +QDD H5 H5 H H 0 -2.737 1.964 0.630 +QDD H3 H3 H H 0 -2.055 2.163 -0.763 +QDD H4 H4 H H 0 -1.665 0.750 2.266 +QDD H6 H6 H H 0 -0.728 0.965 -2.354 +QDD H7 H7 H H 0 1.014 0.205 -3.615 +QDD H8 H8 H H 0 2.804 -0.935 -2.640 +QDD H H H H 0 3.154 -1.659 0.739 +QDD H2 H2 H H 0 3.841 -1.827 -0.605 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QDD OD1 O(CCO) +QDD CG C(CC[6a]HH)(O)2 +QDD OD2 O(CCO) +QDD CB C(C[6a]C[6a,6a]C[6a])(COO)(H)2 +QDD C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,3|C<3>} +QDD C9 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]C)(H){2|C<3>} +QDD C10 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>} +QDD C C(C[6a]C[6a]N[6a])(O)2 +QDD O O(CC[6a]O) +QDD N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>} +QDD C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +QDD C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>} +QDD C5 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>} +QDD C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +QDD C3 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QDD C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHH){1|H<1>,3|C<3>} +QDD N N(C[6a]C[6a,6a]C[6a])(H)2 +QDD OXT O(CC[6a]O) +QDD H5 H(CC[6a]CH) +QDD H3 H(CC[6a]CH) +QDD H4 H(C[6a]C[6a]2) +QDD H6 H(C[6a]C[6a,6a]C[6a]) +QDD H7 H(C[6a]C[6a]2) +QDD H8 H(C[6a]C[6a]2) +QDD H H(NC[6a]H) +QDD H2 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 -QDD OD1 CG DOUBLE n 1.244 0.0200 1.244 0.0200 -QDD C4 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -QDD C3 C2 DOUBLE y 1.374 0.0125 1.374 0.0125 -QDD C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QDD CG OD2 SINGLE n 1.244 0.0200 1.244 0.0200 -QDD C5 C4 DOUBLE y 1.361 0.0115 1.361 0.0115 -QDD C7 C2 SINGLE y 1.427 0.0100 1.427 0.0100 -QDD CG CB SINGLE n 1.525 0.0126 1.525 0.0126 -QDD C6 C5 SINGLE y 1.417 0.0100 1.417 0.0100 -QDD C7 C6 SINGLE y 1.421 0.0106 1.421 0.0106 -QDD N11 C7 DOUBLE y 1.366 0.0100 1.366 0.0100 -QDD C8 C6 DOUBLE y 1.428 0.0100 1.428 0.0100 -QDD C10 N11 SINGLE y 1.321 0.0102 1.321 0.0102 -QDD C9 C10 DOUBLE y 1.407 0.0106 1.407 0.0106 -QDD C10 C SINGLE n 1.481 0.0100 1.481 0.0100 -QDD C8 C9 SINGLE y 1.387 0.0121 1.387 0.0121 -QDD CB C8 SINGLE n 1.509 0.0100 1.509 0.0100 -QDD C O DOUBLE n 1.211 0.0153 1.211 0.0153 -QDD CB H2 SINGLE n 1.089 0.0100 0.972 0.0100 -QDD CB H3 SINGLE n 1.089 0.0100 0.972 0.0100 -QDD C9 H4 SINGLE n 1.082 0.0130 0.942 0.0177 -QDD C H5 SINGLE n 1.082 0.0130 0.949 0.0200 -QDD C5 H6 SINGLE n 1.082 0.0130 0.948 0.0200 -QDD C4 H7 SINGLE n 1.082 0.0130 0.947 0.0200 -QDD C3 H8 SINGLE n 1.082 0.0130 0.945 0.0196 -QDD N H9 SINGLE n 1.016 0.0100 0.871 0.0200 -QDD N H10 SINGLE n 1.016 0.0100 0.871 0.0200 +QDD OD1 CG DOUBLE n 1.250 0.0165 1.250 0.0165 +QDD C4 C3 SINGLE y 1.405 0.0111 1.405 0.0111 +QDD C3 C2 DOUBLE y 1.383 0.0200 1.383 0.0200 +QDD C2 N SINGLE n 1.373 0.0200 1.373 0.0200 +QDD CG OD2 SINGLE n 1.250 0.0165 1.250 0.0165 +QDD C5 C4 DOUBLE y 1.362 0.0128 1.362 0.0128 +QDD C7 C2 SINGLE y 1.421 0.0112 1.421 0.0112 +QDD CG CB SINGLE n 1.521 0.0100 1.521 0.0100 +QDD C6 C5 SINGLE y 1.416 0.0100 1.416 0.0100 +QDD C7 C6 SINGLE y 1.433 0.0100 1.433 0.0100 +QDD N11 C7 DOUBLE y 1.366 0.0100 1.366 0.0100 +QDD C8 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 +QDD C10 N11 SINGLE y 1.317 0.0100 1.317 0.0100 +QDD C9 C10 DOUBLE y 1.415 0.0149 1.415 0.0149 +QDD C10 C SINGLE n 1.518 0.0100 1.518 0.0100 +QDD C8 C9 SINGLE y 1.343 0.0100 1.343 0.0100 +QDD CB C8 SINGLE n 1.508 0.0100 1.508 0.0100 +QDD C O DOUBLE n 1.251 0.0186 1.251 0.0186 +QDD C OXT SINGLE n 1.251 0.0186 1.251 0.0186 +QDD CB H5 SINGLE n 1.092 0.0100 0.972 0.0100 +QDD CB H3 SINGLE n 1.092 0.0100 0.972 0.0100 +QDD C9 H4 SINGLE n 1.085 0.0150 0.942 0.0153 +QDD C5 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +QDD C4 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +QDD C3 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +QDD N H SINGLE n 1.013 0.0120 0.881 0.0200 +QDD N H2 SINGLE n 1.013 0.0120 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -91,49 +123,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QDD OD1 CG OD2 123.767 1.50 -QDD OD1 CG CB 118.108 1.50 -QDD OD2 CG CB 118.108 1.50 -QDD CG CB C8 113.654 3.00 -QDD CG CB H2 108.717 1.50 -QDD CG CB H3 108.717 1.50 -QDD C8 CB H2 109.024 1.50 -QDD C8 CB H3 109.024 1.50 -QDD H2 CB H3 107.692 1.50 -QDD C6 C8 C9 118.933 1.50 -QDD C6 C8 CB 120.616 1.50 -QDD C9 C8 CB 120.451 1.50 -QDD C10 C9 C8 120.289 1.50 -QDD C10 C9 H4 120.425 1.50 -QDD C8 C9 H4 119.286 1.50 -QDD N11 C10 C9 122.645 1.50 -QDD N11 C10 C 115.270 1.50 -QDD C9 C10 C 122.085 1.50 -QDD C10 C O 124.088 1.50 -QDD C10 C H5 117.267 1.50 -QDD O C H5 118.645 3.00 -QDD C7 N11 C10 118.105 1.50 -QDD C2 C7 C6 119.306 1.50 -QDD C2 C7 N11 118.892 1.50 -QDD C6 C7 N11 121.802 1.50 -QDD C5 C6 C7 119.221 1.50 -QDD C5 C6 C8 122.552 1.50 -QDD C7 C6 C8 118.227 1.50 -QDD C4 C5 C6 120.756 1.50 -QDD C4 C5 H6 119.683 1.50 -QDD C6 C5 H6 119.561 1.50 -QDD C3 C4 C5 120.478 1.50 -QDD C3 C4 H7 119.627 1.50 -QDD C5 C4 H7 119.896 1.50 -QDD C4 C3 C2 120.570 1.50 -QDD C4 C3 H8 119.770 1.50 -QDD C2 C3 H8 119.660 1.50 -QDD C3 C2 N 121.182 2.14 -QDD C3 C2 C7 119.669 1.50 -QDD N C2 C7 119.149 1.79 -QDD C2 N H9 120.453 1.73 -QDD C2 N H10 120.453 1.73 -QDD H9 N H10 119.094 2.24 +QDD OD1 CG OD2 123.974 1.50 +QDD OD1 CG CB 118.013 1.50 +QDD OD2 CG CB 118.013 1.50 +QDD CG CB C8 114.058 1.50 +QDD CG CB H5 108.729 1.50 +QDD CG CB H3 108.729 1.50 +QDD C8 CB H5 108.706 1.50 +QDD C8 CB H3 108.706 1.50 +QDD H5 CB H3 107.616 1.50 +QDD C6 C8 C9 118.933 1.50 +QDD C6 C8 CB 120.780 1.96 +QDD C9 C8 CB 120.287 2.27 +QDD C10 C9 C8 120.335 1.50 +QDD C10 C9 H4 120.470 1.50 +QDD C8 C9 H4 119.195 1.50 +QDD N11 C10 C9 122.770 1.87 +QDD N11 C10 C 117.829 1.50 +QDD C9 C10 C 119.401 1.50 +QDD C10 C O 117.241 1.50 +QDD C10 C OXT 117.241 1.50 +QDD O C OXT 125.519 2.17 +QDD C7 N11 C10 116.734 1.50 +QDD C2 C7 C6 119.942 1.50 +QDD C2 C7 N11 117.414 1.50 +QDD C6 C7 N11 122.644 1.50 +QDD C5 C6 C7 116.495 1.50 +QDD C5 C6 C8 124.920 1.50 +QDD C7 C6 C8 118.585 1.50 +QDD C4 C5 C6 121.275 1.50 +QDD C4 C5 H6 119.380 1.50 +QDD C6 C5 H6 119.345 1.50 +QDD C3 C4 C5 121.219 1.50 +QDD C3 C4 H7 119.200 1.50 +QDD C5 C4 H7 119.581 1.50 +QDD C4 C3 C2 120.786 1.50 +QDD C4 C3 H8 119.663 1.50 +QDD C2 C3 H8 119.550 1.50 +QDD C3 C2 N 121.307 3.00 +QDD C3 C2 C7 120.283 1.50 +QDD N C2 C7 118.411 3.00 +QDD C2 N H 120.127 3.00 +QDD C2 N H2 120.127 3.00 +QDD H N H2 119.747 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -144,73 +177,100 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QDD const_sp2_sp2_5 C5 C6 C7 C2 0.000 5.0 2 -QDD const_19 N C2 C7 C6 180.000 10.0 2 -QDD const_33 C4 C5 C6 C7 0.000 10.0 2 -QDD const_29 C3 C4 C5 C6 0.000 10.0 2 -QDD const_25 C2 C3 C4 C5 0.000 10.0 2 -QDD const_23 N C2 C3 C4 180.000 10.0 2 -QDD sp2_sp2_1 C3 C2 N H9 180.000 5.0 2 -QDD sp2_sp3_2 OD1 CG CB C8 120.000 10.0 6 -QDD sp2_sp3_8 C6 C8 CB CG -90.000 10.0 6 -QDD const_sp2_sp2_4 C5 C6 C8 CB 0.000 5.0 2 -QDD const_39 CB C8 C9 C10 180.000 10.0 2 -QDD const_15 C C10 C9 C8 180.000 10.0 2 -QDD sp2_sp2_6 O C C10 N11 0.000 5.0 2 -QDD const_12 C C10 N11 C7 180.000 10.0 2 -QDD const_10 C2 C7 N11 C10 180.000 10.0 2 +QDD const_0 C5 C6 C7 C2 0.000 0.0 1 +QDD const_1 N C2 C7 C6 180.000 0.0 1 +QDD const_2 C4 C5 C6 C7 0.000 0.0 1 +QDD const_3 C3 C4 C5 C6 0.000 0.0 1 +QDD const_4 C2 C3 C4 C5 0.000 0.0 1 +QDD const_5 N C2 C3 C4 180.000 0.0 1 +QDD sp2_sp2_1 C3 C2 N H 180.000 5.0 2 +QDD sp2_sp3_1 OD1 CG CB C8 120.000 20.0 6 +QDD sp2_sp3_2 C6 C8 CB CG -90.000 20.0 6 +QDD const_6 C5 C6 C8 CB 0.000 0.0 1 +QDD const_7 CB C8 C9 C10 180.000 0.0 1 +QDD const_8 C C10 C9 C8 180.000 0.0 1 +QDD sp2_sp2_2 O C C10 N11 0.000 5.0 2 +QDD const_9 C C10 N11 C7 180.000 0.0 1 +QDD const_10 C2 C7 N11 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 -QDD plan-1 C 0.020 -QDD plan-1 C10 0.020 -QDD plan-1 C2 0.020 -QDD plan-1 C3 0.020 -QDD plan-1 C4 0.020 -QDD plan-1 C5 0.020 -QDD plan-1 C6 0.020 -QDD plan-1 C7 0.020 -QDD plan-1 C8 0.020 -QDD plan-1 C9 0.020 -QDD plan-1 CB 0.020 -QDD plan-1 H4 0.020 -QDD plan-1 H6 0.020 -QDD plan-1 H7 0.020 -QDD plan-1 H8 0.020 -QDD plan-1 N 0.020 -QDD plan-1 N11 0.020 -QDD plan-2 CB 0.020 -QDD plan-2 CG 0.020 -QDD plan-2 OD1 0.020 -QDD plan-2 OD2 0.020 -QDD plan-3 C 0.020 -QDD plan-3 C10 0.020 -QDD plan-3 H5 0.020 -QDD plan-3 O 0.020 -QDD plan-4 C2 0.020 -QDD plan-4 H10 0.020 -QDD plan-4 H9 0.020 -QDD plan-4 N 0.020 +QDD plan-1 C2 0.020 +QDD plan-1 C3 0.020 +QDD plan-1 C4 0.020 +QDD plan-1 C5 0.020 +QDD plan-1 C6 0.020 +QDD plan-1 C7 0.020 +QDD plan-1 C8 0.020 +QDD plan-1 H6 0.020 +QDD plan-1 H7 0.020 +QDD plan-1 H8 0.020 +QDD plan-1 N 0.020 +QDD plan-1 N11 0.020 +QDD plan-2 C 0.020 +QDD plan-2 C10 0.020 +QDD plan-2 C2 0.020 +QDD plan-2 C5 0.020 +QDD plan-2 C6 0.020 +QDD plan-2 C7 0.020 +QDD plan-2 C8 0.020 +QDD plan-2 C9 0.020 +QDD plan-2 CB 0.020 +QDD plan-2 H4 0.020 +QDD plan-2 N11 0.020 +QDD plan-3 CB 0.020 +QDD plan-3 CG 0.020 +QDD plan-3 OD1 0.020 +QDD plan-3 OD2 0.020 +QDD plan-4 C 0.020 +QDD plan-4 C10 0.020 +QDD plan-4 O 0.020 +QDD plan-4 OXT 0.020 +QDD plan-5 C2 0.020 +QDD plan-5 H 0.020 +QDD plan-5 H2 0.020 +QDD 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 +QDD ring-1 C7 YES +QDD ring-1 C6 YES +QDD ring-1 C5 YES +QDD ring-1 C4 YES +QDD ring-1 C3 YES +QDD ring-1 C2 YES +QDD ring-2 C8 YES +QDD ring-2 C9 YES +QDD ring-2 C10 YES +QDD ring-2 N11 YES +QDD ring-2 C7 YES +QDD 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 -QDD InChI InChI 1.03 InChI=1S/C12H10N2O3/c13-10-3-1-2-9-7(5-11(16)17)4-8(6-15)14-12(9)10/h1-4,6H,5,13H2,(H,16,17) -QDD InChIKey InChI 1.03 DUFBLPKLVQQBPI-UHFFFAOYSA-N -QDD SMILES_CANONICAL CACTVS 3.385 Nc1cccc2c(CC(O)=O)cc(C=O)nc12 -QDD SMILES CACTVS 3.385 Nc1cccc2c(CC(O)=O)cc(C=O)nc12 -QDD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(cc(nc2c(c1)N)C=O)CC(=O)O -QDD SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(cc(nc2c(c1)N)C=O)CC(=O)O +QDD InChI InChI 1.06 "InChI=1S/C12H10N2O4/c13-8-3-1-2-7-6(5-10(15)16)4-9(12(17)18)14-11(7)8/h1-4H,5,13H2,(H,15,16)(H,17,18)" +QDD InChIKey InChI 1.06 GLEDWRQWHYYQNO-UHFFFAOYSA-N +QDD SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O" +QDD SMILES CACTVS 3.385 "Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O" +QDD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(nc2c(c1)N)C(=O)O)CC(=O)O" +QDD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(nc2c(c1)N)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 -QDD acedrg 243 "dictionary generator" -QDD acedrg_database 11 "data source" -QDD rdkit 2017.03.2 "Chemoinformatics tool" -QDD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QDD acedrg 314 "dictionary generator" +QDD acedrg_database 12 "data source" +QDD rdkit 2023.03.3 "Chemoinformatics tool" +QDD servalcat 0.4.102 'optimization tool' diff --git a/q/QNL.cif b/q/QNL.cif deleted file mode 100644 index 5f85ee3995..0000000000 --- a/q/QNL.cif +++ /dev/null @@ -1,281 +0,0 @@ -# -data_comp_list -loop_ -_chem_comp.id -_chem_comp.three_letter_code -_chem_comp.name -_chem_comp.group -_chem_comp.number_atoms_all -_chem_comp.number_atoms_nh -_chem_comp.desc_level -QNL QNL ~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide NON-POLYMER 39 21 . -# -data_comp_QNL -# -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.type_energy -_chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -QNL CE1 C CH3 0 10.968 -1.449 23.055 -QNL CD C CH1 0 9.649 -2.155 22.798 -QNL CE2 C CH3 0 8.474 -1.206 22.935 -QNL CG C CH2 0 9.653 -2.796 21.427 -QNL OB O O2 0 8.602 -3.786 21.396 -QNL C8 C CR6 0 8.307 -4.443 20.250 -QNL C9 C CR16 0 9.110 -4.501 19.137 -QNL C10 C CR6 0 8.672 -5.238 18.014 -QNL C C C1 0 9.482 -5.340 16.777 -QNL O O O 0 10.618 -4.934 16.668 -QNL N11 N NRD6 0 7.518 -5.888 17.980 -QNL C7 C CR66 0 6.698 -5.853 19.077 -QNL C6 C CR66 0 7.055 -5.136 20.254 -QNL C5 C CR16 0 6.157 -5.142 21.356 -QNL C4 C CR16 0 4.975 -5.823 21.288 -QNL C3 C CR16 0 4.614 -6.534 20.129 -QNL C2 C CR6 0 5.448 -6.559 19.034 -QNL N N NH1 0 5.172 -7.243 17.841 -QNL CN C C 0 3.990 -7.320 17.183 -QNL CH3 C CH3 0 3.793 -8.570 16.373 -QNL ON O O 0 3.132 -6.444 17.229 -QNL H1 H H 0 10.948 -1.035 23.936 -QNL H2 H H 0 11.107 -0.764 22.379 -QNL H3 H H 0 11.695 -2.094 23.017 -QNL H4 H H 0 9.547 -2.873 23.475 -QNL H5 H H 0 7.642 -1.706 22.867 -QNL H6 H H 0 8.510 -0.540 22.226 -QNL H7 H H 0 8.515 -0.761 23.799 -QNL H8 H H 0 10.522 -3.219 21.259 -QNL H9 H H 0 9.500 -2.116 20.737 -QNL H10 H H 0 9.944 -4.055 19.110 -QNL H11 H H 0 9.078 -5.753 16.024 -QNL H12 H H 0 6.375 -4.674 22.144 -QNL H13 H H 0 4.388 -5.817 22.031 -QNL H14 H H 0 3.791 -6.997 20.105 -QNL H15 H H 0 5.850 -7.669 17.486 -QNL H16 H H 0 2.860 -8.647 16.115 -QNL H17 H H 0 4.046 -9.344 16.903 -QNL H18 H H 0 4.345 -8.531 15.576 -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -QNL CN CH3 SINGLE n 1.501 0.0141 1.501 0.0141 -QNL C O DOUBLE n 1.211 0.0153 1.211 0.0153 -QNL C10 C SINGLE n 1.481 0.0100 1.481 0.0100 -QNL N CN SINGLE n 1.353 0.0109 1.353 0.0109 -QNL CN ON DOUBLE n 1.226 0.0169 1.226 0.0169 -QNL C2 N SINGLE n 1.400 0.0100 1.400 0.0100 -QNL C10 N11 DOUBLE y 1.321 0.0102 1.321 0.0102 -QNL C9 C10 SINGLE y 1.408 0.0108 1.408 0.0108 -QNL N11 C7 SINGLE y 1.366 0.0100 1.366 0.0100 -QNL C7 C2 SINGLE y 1.430 0.0100 1.430 0.0100 -QNL C3 C2 DOUBLE y 1.373 0.0100 1.373 0.0100 -QNL C7 C6 DOUBLE y 1.418 0.0100 1.418 0.0100 -QNL C8 C9 DOUBLE y 1.367 0.0100 1.367 0.0100 -QNL C4 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -QNL C8 C6 SINGLE y 1.423 0.0100 1.423 0.0100 -QNL OB C8 SINGLE n 1.347 0.0100 1.347 0.0100 -QNL C6 C5 SINGLE y 1.416 0.0100 1.416 0.0100 -QNL CG OB SINGLE n 1.442 0.0100 1.442 0.0100 -QNL CD CG SINGLE n 1.512 0.0100 1.512 0.0100 -QNL C5 C4 DOUBLE y 1.361 0.0115 1.361 0.0115 -QNL CE1 CD SINGLE n 1.517 0.0156 1.517 0.0156 -QNL CD CE2 SINGLE n 1.517 0.0156 1.517 0.0156 -QNL CE1 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -QNL CE1 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -QNL CE1 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -QNL CD H4 SINGLE n 1.089 0.0100 0.992 0.0191 -QNL CE2 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -QNL CE2 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -QNL CE2 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -QNL CG H8 SINGLE n 1.089 0.0100 0.981 0.0108 -QNL CG H9 SINGLE n 1.089 0.0100 0.981 0.0108 -QNL C9 H10 SINGLE n 1.082 0.0130 0.946 0.0120 -QNL C H11 SINGLE n 1.082 0.0130 0.949 0.0200 -QNL C5 H12 SINGLE n 1.082 0.0130 0.944 0.0200 -QNL C4 H13 SINGLE n 1.082 0.0130 0.947 0.0200 -QNL C3 H14 SINGLE n 1.082 0.0130 0.945 0.0196 -QNL N H15 SINGLE n 1.016 0.0100 0.874 0.0200 -QNL CH3 H16 SINGLE n 1.089 0.0100 0.971 0.0140 -QNL CH3 H17 SINGLE n 1.089 0.0100 0.971 0.0140 -QNL CH3 H18 SINGLE n 1.089 0.0100 0.971 0.0140 -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -QNL CD CE1 H1 109.473 1.50 -QNL CD CE1 H2 109.473 1.50 -QNL CD CE1 H3 109.473 1.50 -QNL H1 CE1 H2 109.411 1.50 -QNL H1 CE1 H3 109.411 1.50 -QNL H2 CE1 H3 109.411 1.50 -QNL CG CD CE1 110.253 1.67 -QNL CG CD CE2 110.253 1.67 -QNL CG CD H4 108.204 1.50 -QNL CE1 CD CE2 111.532 1.50 -QNL CE1 CD H4 108.179 1.50 -QNL CE2 CD H4 108.179 1.50 -QNL CD CE2 H5 109.473 1.50 -QNL CD CE2 H6 109.473 1.50 -QNL CD CE2 H7 109.473 1.50 -QNL H5 CE2 H6 109.411 1.50 -QNL H5 CE2 H7 109.411 1.50 -QNL H6 CE2 H7 109.411 1.50 -QNL OB CG CD 107.846 1.50 -QNL OB CG H8 110.128 1.50 -QNL OB CG H9 110.128 1.50 -QNL CD CG H8 109.971 1.50 -QNL CD CG H9 109.971 1.50 -QNL H8 CG H9 108.397 1.50 -QNL C8 OB CG 118.153 1.50 -QNL C9 C8 C6 120.564 1.50 -QNL C9 C8 OB 124.561 1.50 -QNL C6 C8 OB 114.875 2.31 -QNL C10 C9 C8 118.540 1.50 -QNL C10 C9 H10 120.396 1.50 -QNL C8 C9 H10 121.064 1.50 -QNL C C10 N11 115.228 1.50 -QNL C C10 C9 122.044 1.50 -QNL N11 C10 C9 122.728 1.50 -QNL O C C10 124.088 1.50 -QNL O C H11 118.645 3.00 -QNL C10 C H11 117.267 1.50 -QNL C10 N11 C7 118.187 1.50 -QNL N11 C7 C2 118.654 1.50 -QNL N11 C7 C6 121.885 1.50 -QNL C2 C7 C6 119.461 1.50 -QNL C7 C6 C8 118.095 1.50 -QNL C7 C6 C5 119.376 1.50 -QNL C8 C6 C5 122.529 1.50 -QNL C6 C5 C4 120.758 1.50 -QNL C6 C5 H12 119.569 1.50 -QNL C4 C5 H12 119.673 1.50 -QNL C3 C4 C5 120.633 1.50 -QNL C3 C4 H13 119.549 1.50 -QNL C5 C4 H13 119.818 1.50 -QNL C2 C3 C4 120.129 1.50 -QNL C2 C3 H14 120.123 1.50 -QNL C4 C3 H14 119.748 1.50 -QNL N C2 C7 115.412 1.50 -QNL N C2 C3 124.944 1.50 -QNL C7 C2 C3 119.644 1.50 -QNL CN N C2 127.161 2.38 -QNL CN N H15 117.142 1.78 -QNL C2 N H15 115.697 1.54 -QNL CH3 CN N 114.946 1.50 -QNL CH3 CN ON 121.692 1.50 -QNL N CN ON 123.362 1.50 -QNL CN CH3 H16 109.546 1.50 -QNL CN CH3 H17 109.546 1.50 -QNL CN CH3 H18 109.546 1.50 -QNL H16 CH3 H17 109.365 1.50 -QNL H16 CH3 H18 109.365 1.50 -QNL H17 CH3 H18 109.365 1.50 -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 -QNL sp3_sp3_13 CG CD CE1 H1 180.000 10.0 3 -QNL const_12 C2 C7 N11 C10 180.000 10.0 2 -QNL const_13 C8 C6 C7 N11 0.000 10.0 2 -QNL const_20 N C2 C7 N11 0.000 10.0 2 -QNL const_33 C4 C5 C6 C7 0.000 10.0 2 -QNL const_29 C3 C4 C5 C6 0.000 10.0 2 -QNL const_25 C2 C3 C4 C5 0.000 10.0 2 -QNL const_23 N C2 C3 C4 180.000 10.0 2 -QNL sp2_sp2_9 C7 C2 N CN 180.000 5.0 2 -QNL sp2_sp2_5 CH3 CN N C2 180.000 5.0 2 -QNL sp2_sp3_1 N CN CH3 H16 0.000 10.0 6 -QNL sp3_sp3_25 CG CD CE2 H5 60.000 10.0 3 -QNL sp3_sp3_7 CE1 CD CG OB 60.000 10.0 3 -QNL sp3_sp3_1 CD CG OB C8 180.000 10.0 3 -QNL sp2_sp2_13 C9 C8 OB CG 180.000 5.0 2 -QNL const_38 C7 C6 C8 OB 180.000 10.0 2 -QNL const_sp2_sp2_3 OB C8 C9 C10 180.000 5.0 2 -QNL const_sp2_sp2_7 C C10 C9 C8 180.000 5.0 2 -QNL const_10 C C10 N11 C7 180.000 10.0 2 -QNL sp2_sp2_2 O C C10 N11 0.000 5.0 2 -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -QNL chir_1 CD CG CE1 CE2 both -loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -QNL plan-1 C 0.020 -QNL plan-1 C10 0.020 -QNL plan-1 C2 0.020 -QNL plan-1 C3 0.020 -QNL plan-1 C4 0.020 -QNL plan-1 C5 0.020 -QNL plan-1 C6 0.020 -QNL plan-1 C7 0.020 -QNL plan-1 C8 0.020 -QNL plan-1 C9 0.020 -QNL plan-1 H10 0.020 -QNL plan-1 H12 0.020 -QNL plan-1 H13 0.020 -QNL plan-1 H14 0.020 -QNL plan-1 N 0.020 -QNL plan-1 N11 0.020 -QNL plan-1 OB 0.020 -QNL plan-2 C 0.020 -QNL plan-2 C10 0.020 -QNL plan-2 H11 0.020 -QNL plan-2 O 0.020 -QNL plan-3 C2 0.020 -QNL plan-3 CN 0.020 -QNL plan-3 H15 0.020 -QNL plan-3 N 0.020 -QNL plan-4 CH3 0.020 -QNL plan-4 CN 0.020 -QNL plan-4 N 0.020 -QNL plan-4 ON 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 -QNL InChI InChI 1.03 InChI=1S/C16H18N2O3/c1-10(2)9-21-15-7-12(8-19)18-16-13(15)5-4-6-14(16)17-11(3)20/h4-8,10H,9H2,1-3H3,(H,17,20) -QNL InChIKey InChI 1.03 BLUSXJLREUZROL-UHFFFAOYSA-N -QNL SMILES_CANONICAL CACTVS 3.385 CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12 -QNL SMILES CACTVS 3.385 CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12 -QNL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)COc1cc(nc2c1cccc2NC(=O)C)C=O -QNL SMILES "OpenEye OEToolkits" 2.0.6 CC(C)COc1cc(nc2c1cccc2NC(=O)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 -QNL acedrg 243 "dictionary generator" -QNL acedrg_database 11 "data source" -QNL rdkit 2017.03.2 "Chemoinformatics tool" -QNL refmac5 5.8.0238 "optimization tool" diff --git a/q/QOL.cif b/q/QOL.cif index a3c98b0d6c..f9621f34b1 100644 --- a/q/QOL.cif +++ b/q/QOL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,102 +7,145 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QOL QOL 8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde NON-POLYMER 36 20 . -# +QOL QOL "8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde" NON-POLYMER 36 21 . + data_comp_QOL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QOL OZ1 O OH1 0 60.446 22.734 51.002 -QOL CE1 C CH2 0 60.528 22.821 49.588 -QOL CD C CH1 0 60.683 21.477 48.946 -QOL CE2 C CH2 0 61.960 20.823 49.371 -QOL OZ2 O OH1 0 62.253 19.682 48.583 -QOL CG C CH2 0 59.491 20.591 49.240 -QOL OB O O2 0 59.535 19.451 48.355 -QOL C8 C CR6 0 58.590 18.484 48.419 -QOL C9 C CR16 0 57.473 18.512 49.219 -QOL C10 C CR6 0 56.571 17.425 49.173 -QOL C C C1 0 55.346 17.384 50.007 -QOL O O O 0 55.013 18.259 50.777 -QOL N11 N NRD6 0 56.747 16.370 48.391 -QOL C7 C CR66 0 57.852 16.316 47.582 -QOL C6 C CR66 0 58.816 17.364 47.559 -QOL C5 C CR16 0 59.939 17.242 46.695 -QOL C4 C CR16 0 60.093 16.142 45.901 -QOL C3 C CR16 0 59.144 15.104 45.919 -QOL C2 C CR6 0 58.038 15.173 46.738 -QOL N N NH2 0 57.108 14.149 46.751 -QOL H1 H H 0 60.574 23.502 51.331 -QOL H2 H H 0 61.291 23.388 49.347 -QOL H3 H H 0 59.716 23.253 49.248 -QOL H4 H H 0 60.728 21.616 47.968 -QOL H5 H H 0 61.893 20.554 50.312 -QOL H6 H H 0 62.699 21.463 49.293 -QOL H7 H H 0 63.027 19.404 48.783 -QOL H8 H H 0 58.660 21.095 49.099 -QOL H9 H H 0 59.517 20.295 50.174 -QOL H10 H H 0 57.300 19.241 49.795 -QOL H11 H H 0 54.790 16.619 49.929 -QOL H12 H H 0 60.588 17.926 46.667 -QOL H13 H H 0 60.846 16.075 45.331 -QOL H14 H H 0 59.266 14.350 45.363 -QOL H15 H H 0 56.408 14.192 47.269 -QOL H16 H H 0 57.213 13.450 46.241 +QOL OZ1 O1 O OH1 0 2.832 1.030 -1.895 +QOL CE1 C1 C CH2 0 3.696 0.129 -1.205 +QOL CD C2 C CH1 0 3.206 -0.186 0.201 +QOL CE2 C3 C CH2 0 4.279 -0.854 1.050 +QOL OZ2 O2 O OH1 0 5.375 0.012 1.334 +QOL CG C4 C CH2 0 1.874 -0.966 0.202 +QOL OB O3 O O 0 0.780 -0.039 -0.019 +QOL C8 C5 C CR6 0 -0.524 -0.413 0.080 +QOL C9 C6 C CR16 0 -1.019 -1.687 0.265 +QOL C10 C7 C CR6 0 -2.419 -1.864 0.336 +QOL C C8 C C 0 -2.982 -3.265 0.548 +QOL O O4 O O 0 -4.229 -3.386 0.605 +QOL N11 N1 N NRD6 0 -3.307 -0.892 0.231 +QOL C7 C9 C CR66 0 -2.825 0.369 0.042 +QOL C6 C10 C CR66 0 -1.444 0.669 -0.046 +QOL C5 C11 C CR16 0 -1.052 2.013 -0.242 +QOL C4 C12 C CR16 0 -1.986 3.002 -0.351 +QOL C3 C13 C CR16 0 -3.357 2.712 -0.267 +QOL CA C14 C CR6 0 -3.784 1.412 -0.073 +QOL N N2 N NH2 0 -5.124 1.088 0.014 +QOL OXT O5 O OC -1 -2.180 -4.226 0.654 +QOL H1 H1 H H 0 3.146 1.177 -2.666 +QOL H20 H20 H H 0 3.768 -0.703 -1.724 +QOL H3 H3 H H 0 4.593 0.530 -1.164 +QOL H4 H4 H H 0 3.006 0.681 0.632 +QOL H5 H5 H H 0 3.890 -1.148 1.905 +QOL H6 H6 H H 0 4.615 -1.654 0.589 +QOL H7 H7 H H 0 5.937 -0.401 1.812 +QOL H8 H8 H H 0 1.881 -1.649 -0.503 +QOL H9 H9 H H 0 1.750 -1.421 1.063 +QOL H10 H10 H H 0 -0.440 -2.426 0.350 +QOL H12 H12 H H 0 -0.139 2.236 -0.302 +QOL H13 H13 H H 0 -1.709 3.896 -0.483 +QOL H14 H14 H H 0 -3.991 3.407 -0.344 +QOL H H H H 0 -5.373 0.251 0.138 +QOL H2 H2 H H 0 -5.745 1.711 -0.055 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QOL OZ1 O(CCHH)(H) +QOL CE1 C(CCCH)(OH)(H)2 +QOL CD C(CHHO)3(H) +QOL CE2 C(CCCH)(OH)(H)2 +QOL OZ2 O(CCHH)(H) +QOL CG C(OC[6a])(CCCH)(H)2 +QOL OB O(C[6a]C[6a,6a]C[6a])(CCHH) +QOL C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|N<2>,3|C<3>} +QOL C9 C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +QOL C10 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>} +QOL C C(C[6a]C[6a]N[6a])(O)2 +QOL O O(CC[6a]O) +QOL N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>} +QOL C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|O<2>,2|H<1>,3|C<3>} +QOL C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>} +QOL C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +QOL C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +QOL C3 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QOL CA C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHH){1|H<1>,3|C<3>} +QOL N N(C[6a]C[6a,6a]C[6a])(H)2 +QOL OXT O(CC[6a]O) +QOL H1 H(OC) +QOL H20 H(CCHO) +QOL H3 H(CCHO) +QOL H4 H(CC3) +QOL H5 H(CCHO) +QOL H6 H(CCHO) +QOL H7 H(OC) +QOL H8 H(CCHO) +QOL H9 H(CCHO) +QOL H10 H(C[6a]C[6a]2) +QOL H12 H(C[6a]C[6a,6a]C[6a]) +QOL H13 H(C[6a]C[6a]2) +QOL H14 H(C[6a]C[6a]2) +QOL H H(NC[6a]H) +QOL H2 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 -QOL C4 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -QOL C3 C2 DOUBLE y 1.374 0.0125 1.374 0.0125 -QOL C5 C4 DOUBLE y 1.361 0.0115 1.361 0.0115 -QOL C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QOL C7 C2 SINGLE y 1.427 0.0100 1.427 0.0100 -QOL C6 C5 SINGLE y 1.416 0.0100 1.416 0.0100 -QOL CE2 OZ2 SINGLE n 1.417 0.0200 1.417 0.0200 -QOL C7 C6 SINGLE y 1.418 0.0100 1.418 0.0100 -QOL N11 C7 DOUBLE y 1.366 0.0100 1.366 0.0100 -QOL C8 C6 DOUBLE y 1.423 0.0100 1.423 0.0100 -QOL C10 N11 SINGLE y 1.321 0.0102 1.321 0.0102 -QOL OB C8 SINGLE n 1.347 0.0100 1.347 0.0100 -QOL C8 C9 SINGLE y 1.367 0.0100 1.367 0.0100 -QOL CG OB SINGLE n 1.442 0.0100 1.442 0.0100 -QOL C9 C10 DOUBLE y 1.408 0.0108 1.408 0.0108 -QOL C10 C SINGLE n 1.481 0.0100 1.481 0.0100 -QOL CD CE2 SINGLE n 1.493 0.0200 1.493 0.0200 -QOL CD CG SINGLE n 1.512 0.0200 1.512 0.0200 -QOL CE1 CD SINGLE n 1.493 0.0200 1.493 0.0200 -QOL C O DOUBLE n 1.211 0.0153 1.211 0.0153 -QOL OZ1 CE1 SINGLE n 1.417 0.0200 1.417 0.0200 -QOL OZ1 H1 SINGLE n 0.970 0.0120 0.846 0.0200 -QOL CE1 H2 SINGLE n 1.089 0.0100 0.981 0.0174 -QOL CE1 H3 SINGLE n 1.089 0.0100 0.981 0.0174 -QOL CD H4 SINGLE n 1.089 0.0100 0.989 0.0162 -QOL CE2 H5 SINGLE n 1.089 0.0100 0.981 0.0174 -QOL CE2 H6 SINGLE n 1.089 0.0100 0.981 0.0174 -QOL OZ2 H7 SINGLE n 0.970 0.0120 0.846 0.0200 -QOL CG H8 SINGLE n 1.089 0.0100 0.981 0.0108 -QOL CG H9 SINGLE n 1.089 0.0100 0.981 0.0108 -QOL C9 H10 SINGLE n 1.082 0.0130 0.946 0.0120 -QOL C H11 SINGLE n 1.082 0.0130 0.949 0.0200 -QOL C5 H12 SINGLE n 1.082 0.0130 0.944 0.0200 -QOL C4 H13 SINGLE n 1.082 0.0130 0.947 0.0200 -QOL C3 H14 SINGLE n 1.082 0.0130 0.945 0.0196 -QOL N H15 SINGLE n 1.016 0.0100 0.871 0.0200 -QOL N H16 SINGLE n 1.016 0.0100 0.871 0.0200 +QOL C4 C3 SINGLE y 1.405 0.0111 1.405 0.0111 +QOL C3 CA DOUBLE y 1.383 0.0200 1.383 0.0200 +QOL C5 C4 DOUBLE y 1.364 0.0100 1.364 0.0100 +QOL CA N SINGLE n 1.373 0.0200 1.373 0.0200 +QOL C7 CA SINGLE y 1.421 0.0112 1.421 0.0112 +QOL C6 C5 SINGLE y 1.411 0.0100 1.411 0.0100 +QOL CE2 OZ2 SINGLE n 1.424 0.0117 1.424 0.0117 +QOL C7 C6 SINGLE y 1.415 0.0100 1.415 0.0100 +QOL N11 C7 DOUBLE y 1.364 0.0100 1.364 0.0100 +QOL C8 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +QOL C10 N11 SINGLE y 1.321 0.0100 1.321 0.0100 +QOL OB C8 SINGLE n 1.350 0.0100 1.350 0.0100 +QOL C8 C9 SINGLE y 1.367 0.0123 1.367 0.0123 +QOL CG OB SINGLE n 1.442 0.0128 1.442 0.0128 +QOL C9 C10 DOUBLE y 1.409 0.0116 1.409 0.0116 +QOL C10 C SINGLE n 1.518 0.0100 1.518 0.0100 +QOL CD CE2 SINGLE n 1.491 0.0200 1.491 0.0200 +QOL CD CG SINGLE n 1.510 0.0200 1.510 0.0200 +QOL CE1 CD SINGLE n 1.491 0.0200 1.491 0.0200 +QOL C O DOUBLE n 1.251 0.0186 1.251 0.0186 +QOL OZ1 CE1 SINGLE n 1.424 0.0117 1.424 0.0117 +QOL C OXT SINGLE n 1.251 0.0186 1.251 0.0186 +QOL OZ1 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +QOL CE1 H20 SINGLE n 1.092 0.0100 0.983 0.0103 +QOL CE1 H3 SINGLE n 1.092 0.0100 0.983 0.0103 +QOL CD H4 SINGLE n 1.092 0.0100 0.988 0.0200 +QOL CE2 H5 SINGLE n 1.092 0.0100 0.983 0.0103 +QOL CE2 H6 SINGLE n 1.092 0.0100 0.983 0.0103 +QOL OZ2 H7 SINGLE n 0.972 0.0180 0.846 0.0200 +QOL CG H8 SINGLE n 1.092 0.0100 0.981 0.0100 +QOL CG H9 SINGLE n 1.092 0.0100 0.981 0.0100 +QOL C9 H10 SINGLE n 1.085 0.0150 0.944 0.0109 +QOL C5 H12 SINGLE n 1.085 0.0150 0.943 0.0200 +QOL C4 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +QOL C3 H14 SINGLE n 1.085 0.0150 0.943 0.0168 +QOL N H SINGLE n 1.013 0.0120 0.881 0.0200 +QOL N H2 SINGLE n 1.013 0.0120 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -111,67 +153,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QOL CE1 OZ1 H1 108.847 3.00 -QOL CD CE1 OZ1 112.029 1.88 -QOL CD CE1 H2 109.651 1.50 -QOL CD CE1 H3 109.651 1.50 -QOL OZ1 CE1 H2 109.168 1.50 -QOL OZ1 CE1 H3 109.168 1.50 -QOL H2 CE1 H3 107.918 1.50 -QOL CE2 CD CG 111.094 2.85 -QOL CE2 CD CE1 110.474 2.08 -QOL CE2 CD H4 107.777 1.50 -QOL CG CD CE1 111.094 2.85 -QOL CG CD H4 108.221 1.50 -QOL CE1 CD H4 107.777 1.50 -QOL OZ2 CE2 CD 112.029 1.88 -QOL OZ2 CE2 H5 109.168 1.50 -QOL OZ2 CE2 H6 109.168 1.50 -QOL CD CE2 H5 109.651 1.50 -QOL CD CE2 H6 109.651 1.50 -QOL H5 CE2 H6 107.918 1.50 -QOL CE2 OZ2 H7 108.847 3.00 -QOL OB CG CD 108.560 1.65 -QOL OB CG H8 110.128 1.50 -QOL OB CG H9 110.128 1.50 -QOL CD CG H8 109.978 1.50 -QOL CD CG H9 109.978 1.50 -QOL H8 CG H9 108.397 1.50 -QOL C8 OB CG 118.153 1.50 -QOL C6 C8 OB 114.875 2.31 -QOL C6 C8 C9 120.564 1.50 -QOL OB C8 C9 124.561 1.50 -QOL C8 C9 C10 118.540 1.50 -QOL C8 C9 H10 121.064 1.50 -QOL C10 C9 H10 120.396 1.50 -QOL N11 C10 C9 122.728 1.50 -QOL N11 C10 C 115.228 1.50 -QOL C9 C10 C 122.044 1.50 -QOL C10 C O 124.088 1.50 -QOL C10 C H11 117.267 1.50 -QOL O C H11 118.645 3.00 -QOL C7 N11 C10 118.187 1.50 -QOL C2 C7 C6 119.331 1.50 -QOL C2 C7 N11 118.784 1.50 -QOL C6 C7 N11 121.885 1.50 -QOL C5 C6 C7 119.247 1.50 -QOL C5 C6 C8 122.658 1.50 -QOL C7 C6 C8 118.095 1.50 -QOL C4 C5 C6 120.628 1.50 -QOL C4 C5 H12 119.738 1.50 -QOL C6 C5 H12 119.634 1.50 -QOL C3 C4 C5 120.503 1.50 -QOL C3 C4 H13 119.614 1.50 -QOL C5 C4 H13 119.883 1.50 -QOL C4 C3 C2 120.596 1.50 -QOL C4 C3 H14 119.757 1.50 -QOL C2 C3 H14 119.647 1.50 -QOL C3 C2 N 121.169 2.14 -QOL C3 C2 C7 119.695 1.50 -QOL N C2 C7 119.136 1.79 -QOL C2 N H15 120.453 1.73 -QOL C2 N H16 120.453 1.73 -QOL H15 N H16 119.094 2.24 +QOL CE1 OZ1 H1 109.105 3.00 +QOL CD CE1 OZ1 112.154 3.00 +QOL CD CE1 H20 109.614 1.50 +QOL CD CE1 H3 109.614 1.50 +QOL OZ1 CE1 H20 109.163 1.50 +QOL OZ1 CE1 H3 109.163 1.50 +QOL H20 CE1 H3 107.863 1.50 +QOL CE2 CD CG 110.837 3.00 +QOL CE2 CD CE1 110.630 2.72 +QOL CE2 CD H4 107.510 1.60 +QOL CG CD CE1 110.837 3.00 +QOL CG CD H4 108.214 3.00 +QOL CE1 CD H4 107.510 1.60 +QOL OZ2 CE2 CD 112.154 3.00 +QOL OZ2 CE2 H5 109.163 1.50 +QOL OZ2 CE2 H6 109.163 1.50 +QOL CD CE2 H5 109.614 1.50 +QOL CD CE2 H6 109.614 1.50 +QOL H5 CE2 H6 107.863 1.50 +QOL CE2 OZ2 H7 109.105 3.00 +QOL OB CG CD 108.536 2.90 +QOL OB CG H8 110.121 1.50 +QOL OB CG H9 110.121 1.50 +QOL CD CG H8 109.981 1.50 +QOL CD CG H9 109.981 1.50 +QOL H8 CG H9 108.369 1.50 +QOL C8 OB CG 117.870 1.50 +QOL C6 C8 OB 115.095 1.50 +QOL C6 C8 C9 119.424 1.50 +QOL OB C8 C9 125.481 1.50 +QOL C8 C9 C10 118.004 1.50 +QOL C8 C9 H10 121.029 1.50 +QOL C10 C9 H10 120.967 1.50 +QOL N11 C10 C9 125.429 1.50 +QOL N11 C10 C 116.500 1.50 +QOL C9 C10 C 118.071 1.50 +QOL C10 C O 117.241 1.50 +QOL C10 C OXT 117.241 1.50 +QOL O C OXT 125.519 2.17 +QOL C7 N11 C10 116.706 1.50 +QOL CA C7 C6 119.464 1.50 +QOL CA C7 N11 117.504 1.50 +QOL C6 C7 N11 123.032 1.50 +QOL C5 C6 C7 119.226 1.50 +QOL C5 C6 C8 123.369 1.50 +QOL C7 C6 C8 117.405 1.50 +QOL C4 C5 C6 120.456 1.50 +QOL C4 C5 H12 119.768 1.50 +QOL C6 C5 H12 119.776 1.50 +QOL C3 C4 C5 120.741 1.50 +QOL C3 C4 H13 119.439 1.50 +QOL C5 C4 H13 119.820 1.50 +QOL C4 C3 CA 120.308 1.50 +QOL C4 C3 H14 119.902 1.50 +QOL CA C3 H14 119.789 1.50 +QOL C3 CA N 121.546 3.00 +QOL C3 CA C7 119.805 1.50 +QOL N CA C7 118.650 3.00 +QOL CA N H 120.127 3.00 +QOL CA N H2 120.127 3.00 +QOL H N H2 119.747 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -182,26 +225,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QOL sp3_sp3_34 CD CE1 OZ1 H1 180.000 10.0 3 -QOL const_10 C2 C7 N11 C10 180.000 10.0 2 -QOL const_sp2_sp2_5 C5 C6 C7 C2 0.000 5.0 2 -QOL const_19 N C2 C7 C6 180.000 10.0 2 -QOL const_33 C4 C5 C6 C7 0.000 10.0 2 -QOL const_29 C3 C4 C5 C6 0.000 10.0 2 -QOL const_25 C2 C3 C4 C5 0.000 10.0 2 -QOL const_23 N C2 C3 C4 180.000 10.0 2 -QOL sp2_sp2_1 C3 C2 N H15 180.000 5.0 2 -QOL sp3_sp3_25 CE2 CD CE1 OZ1 180.000 10.0 3 -QOL sp3_sp3_7 CG CD CE2 OZ2 180.000 10.0 3 -QOL sp3_sp3_19 CE2 CD CG OB 60.000 10.0 3 -QOL sp3_sp3_1 CD CE2 OZ2 H7 180.000 10.0 3 -QOL sp3_sp3_4 CD CG OB C8 180.000 10.0 3 -QOL sp2_sp2_5 C6 C8 OB CG 180.000 5.0 2 -QOL const_sp2_sp2_4 C5 C6 C8 OB 0.000 5.0 2 -QOL const_39 OB C8 C9 C10 180.000 10.0 2 -QOL const_15 C C10 C9 C8 180.000 10.0 2 -QOL sp2_sp2_8 O C C10 N11 0.000 5.0 2 -QOL const_12 C C10 N11 C7 180.000 10.0 2 +QOL sp3_sp3_1 CD CE1 OZ1 H1 180.000 10.0 3 +QOL const_0 CA C7 N11 C10 180.000 0.0 1 +QOL const_1 C5 C6 C7 CA 0.000 0.0 1 +QOL const_2 C6 C7 CA N 180.000 0.0 1 +QOL const_3 C4 C5 C6 C7 0.000 0.0 1 +QOL const_4 C3 C4 C5 C6 0.000 0.0 1 +QOL const_5 CA C3 C4 C5 0.000 0.0 1 +QOL const_6 C4 C3 CA N 180.000 0.0 1 +QOL sp2_sp2_1 C3 CA N H 180.000 5.0 2 +QOL sp3_sp3_2 CE2 CD CE1 OZ1 180.000 10.0 3 +QOL sp3_sp3_3 CG CD CE2 OZ2 180.000 10.0 3 +QOL sp3_sp3_4 CE2 CD CG OB 60.000 10.0 3 +QOL sp3_sp3_5 CD CE2 OZ2 H7 180.000 10.0 3 +QOL sp2_sp3_1 CD CG OB C8 180.000 20.0 3 +QOL sp2_sp2_2 C6 C8 OB CG 180.000 5.0 2 +QOL const_7 C5 C6 C8 OB 0.000 0.0 1 +QOL const_8 OB C8 C9 C10 180.000 0.0 1 +QOL const_9 C C10 C9 C8 180.000 0.0 1 +QOL sp2_sp2_3 O C C10 N11 0.000 5.0 2 +QOL const_10 C C10 N11 C7 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -210,55 +254,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QOL chir_1 CD CG CE2 CE1 both +QOL chir_1 CD CG CE2 CE1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QOL plan-1 C 0.020 -QOL plan-1 C10 0.020 -QOL plan-1 C2 0.020 -QOL plan-1 C3 0.020 -QOL plan-1 C4 0.020 -QOL plan-1 C5 0.020 -QOL plan-1 C6 0.020 -QOL plan-1 C7 0.020 -QOL plan-1 C8 0.020 -QOL plan-1 C9 0.020 -QOL plan-1 H10 0.020 -QOL plan-1 H12 0.020 -QOL plan-1 H13 0.020 -QOL plan-1 H14 0.020 -QOL plan-1 N 0.020 -QOL plan-1 N11 0.020 -QOL plan-1 OB 0.020 -QOL plan-2 C 0.020 -QOL plan-2 C10 0.020 -QOL plan-2 H11 0.020 -QOL plan-2 O 0.020 -QOL plan-3 C2 0.020 -QOL plan-3 H15 0.020 -QOL plan-3 H16 0.020 -QOL plan-3 N 0.020 +QOL plan-1 C 0.020 +QOL plan-1 C10 0.020 +QOL plan-1 C5 0.020 +QOL plan-1 C6 0.020 +QOL plan-1 C7 0.020 +QOL plan-1 C8 0.020 +QOL plan-1 C9 0.020 +QOL plan-1 CA 0.020 +QOL plan-1 H10 0.020 +QOL plan-1 N11 0.020 +QOL plan-1 OB 0.020 +QOL plan-2 C3 0.020 +QOL plan-2 C4 0.020 +QOL plan-2 C5 0.020 +QOL plan-2 C6 0.020 +QOL plan-2 C7 0.020 +QOL plan-2 C8 0.020 +QOL plan-2 CA 0.020 +QOL plan-2 H12 0.020 +QOL plan-2 H13 0.020 +QOL plan-2 H14 0.020 +QOL plan-2 N 0.020 +QOL plan-2 N11 0.020 +QOL plan-3 C 0.020 +QOL plan-3 C10 0.020 +QOL plan-3 O 0.020 +QOL plan-3 OXT 0.020 +QOL plan-4 CA 0.020 +QOL plan-4 H 0.020 +QOL plan-4 H2 0.020 +QOL 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 +QOL ring-1 C8 YES +QOL ring-1 C9 YES +QOL ring-1 C10 YES +QOL ring-1 N11 YES +QOL ring-1 C7 YES +QOL ring-1 C6 YES +QOL ring-2 C7 YES +QOL ring-2 C6 YES +QOL ring-2 C5 YES +QOL ring-2 C4 YES +QOL ring-2 C3 YES +QOL ring-2 CA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QOL InChI InChI 1.03 InChI=1S/C14H16N2O4/c15-12-3-1-2-11-13(20-8-9(5-17)6-18)4-10(7-19)16-14(11)12/h1-4,7,9,17-18H,5-6,8,15H2 -QOL InChIKey InChI 1.03 NIXSOOMVRIEUBY-UHFFFAOYSA-N -QOL SMILES_CANONICAL CACTVS 3.385 Nc1cccc2c(OCC(CO)CO)cc(C=O)nc12 -QOL SMILES CACTVS 3.385 Nc1cccc2c(OCC(CO)CO)cc(C=O)nc12 -QOL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc2c(cc(nc2c(c1)N)C=O)OCC(CO)CO -QOL SMILES "OpenEye OEToolkits" 2.0.5 c1cc2c(cc(nc2c(c1)N)C=O)OCC(CO)CO +QOL InChI InChI 1.06 "InChI=1S/C14H16N2O5/c15-10-3-1-2-9-12(21-7-8(5-17)6-18)4-11(14(19)20)16-13(9)10/h1-4,8,17-18H,5-7,15H2,(H,19,20)" +QOL InChIKey InChI 1.06 XJOGBGMOAHLDPT-UHFFFAOYSA-N +QOL SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O" +QOL SMILES CACTVS 3.385 "Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O" +QOL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO" +QOL SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)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 -QOL acedrg 243 "dictionary generator" -QOL acedrg_database 11 "data source" -QOL rdkit 2017.03.2 "Chemoinformatics tool" -QOL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QOL acedrg 314 "dictionary generator" +QOL acedrg_database 12 "data source" +QOL rdkit 2023.03.3 "Chemoinformatics tool" +QOL servalcat 0.4.102 'optimization tool' diff --git a/q/QQ8.cif b/q/QQ8.cif index ef7aa821eb..91930f89ec 100644 --- a/q/QQ8.cif +++ b/q/QQ8.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QQ8 QQ8 (4~{S})-4-azanyl-5-formamido-pentanamide NON-POLYMER 24 11 . +QQ8 QQ8 "(4~{S})-4-azanyl-5-formamido-pentanamide" NON-POLYMER 25 12 . data_comp_QQ8 loop_ @@ -20,64 +20,96 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QQ8 O OCA O O 0 0.851 -13.275 -3.133 -QQ8 C CAO C C1 0 1.083 -13.452 -4.330 -QQ8 NM NM N NH1 0 1.303 -14.629 -4.898 -QQ8 CM CM C CH2 0 1.305 -15.897 -4.190 -QQ8 CA CAA C CH1 0 -0.109 -16.374 -3.853 -QQ8 N NA N NT2 0 -0.869 -16.720 -5.070 -QQ8 CB CB C CH2 0 -0.072 -17.567 -2.892 -QQ8 CG CG C CH2 0 -1.445 -17.964 -2.388 -QQ8 CD CD C C 0 -1.381 -19.067 -1.357 -QQ8 OE1 OE1 O O 0 -1.266 -20.243 -1.696 -QQ8 NE2 NE2 N NH2 0 -1.453 -18.704 -0.085 -QQ8 H1 H1 H H 0 1.111 -12.688 -4.918 -QQ8 H6 H2 H H 0 1.455 -14.638 -5.749 -QQ8 H3 H3 H H 0 1.822 -15.800 -3.356 -QQ8 H4 H4 H H 0 1.751 -16.578 -4.746 -QQ8 HA H5 H H 0 -0.583 -15.631 -3.397 -QQ8 H H6 H H 0 -0.416 -17.316 -5.548 -QQ8 H2 H7 H H 0 -0.976 -15.998 -5.575 -QQ8 H9 H9 H H 0 0.498 -17.337 -2.128 -QQ8 H10 H10 H H 0 0.336 -18.329 -3.354 -QQ8 H11 H11 H H 0 -1.989 -18.269 -3.145 -QQ8 H12 H12 H H 0 -1.887 -17.179 -2.001 -QQ8 H13 H13 H H 0 -1.430 -19.319 0.551 -QQ8 H14 H14 H H 0 -1.517 -17.851 0.138 +QQ8 O OCA O O 0 2.848 2.782 0.041 +QQ8 C CAO C C 0 3.239 1.652 -0.193 +QQ8 NM NM N NH1 0 2.548 0.510 0.036 +QQ8 CM CM C CH2 0 1.196 0.491 0.583 +QQ8 CA CAA C CH1 0 0.451 -0.834 0.341 +QQ8 N NA N N32 0 1.146 -1.957 1.008 +QQ8 CB CB C CH2 0 -1.047 -0.731 0.735 +QQ8 CG CG C CH2 0 -2.014 -0.506 -0.434 +QQ8 CD CD C C 0 -3.469 -0.509 -0.012 +QQ8 OE1 OE1 O O 0 -4.131 -1.553 -0.026 +QQ8 NE2 NE2 N NH2 0 -3.993 0.650 0.371 +QQ8 OXT OXT O OH1 0 4.415 1.388 -0.720 +QQ8 H6 H6 H H 0 2.937 -0.255 -0.141 +QQ8 H3 H3 H H 0 0.682 1.224 0.181 +QQ8 H4 H4 H H 0 1.244 0.653 1.550 +QQ8 HA HA H H 0 0.507 -1.039 -0.623 +QQ8 H H H H 0 0.784 -2.736 0.782 +QQ8 H2 H2 H H 0 1.123 -1.889 1.894 +QQ8 H9 H9 H H 0 -1.161 0.002 1.382 +QQ8 H10 H10 H H 0 -1.303 -1.562 1.191 +QQ8 H11 H11 H H 0 -1.885 -1.213 -1.103 +QQ8 H12 H12 H H 0 -1.809 0.352 -0.865 +QQ8 H13 H13 H H 0 -4.845 0.678 0.620 +QQ8 H14 H14 H H 0 -3.517 1.402 0.389 +QQ8 HXT HXT H H 0 4.858 2.081 -0.870 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QQ8 O O(CNO) +QQ8 C C(NCH)(OH)(O) +QQ8 NM N(CCHH)(COO)(H) +QQ8 CM C(CCHN)(NCH)(H)2 +QQ8 CA C(CCHH)(CHHN)(NHH)(H) +QQ8 N N(CCCH)(H)2 +QQ8 CB C(CCHH)(CCHN)(H)2 +QQ8 CG C(CCHH)(CNO)(H)2 +QQ8 CD C(CCHH)(NHH)(O) +QQ8 OE1 O(CCN) +QQ8 NE2 N(CCO)(H)2 +QQ8 OXT O(CNO)(H) +QQ8 H6 H(NCC) +QQ8 H3 H(CCHN) +QQ8 H4 H(CCHN) +QQ8 HA H(CCCN) +QQ8 H H(NCH) +QQ8 H2 H(NCH) +QQ8 H9 H(CCCH) +QQ8 H10 H(CCCH) +QQ8 H11 H(CCCH) +QQ8 H12 H(CCCH) +QQ8 H13 H(NCH) +QQ8 H14 H(NCH) +QQ8 HXT 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 -QQ8 CA N SINGLE n 1.476 0.0134 1.476 0.0134 -QQ8 C NM SINGLE n 1.324 0.0100 1.324 0.0100 -QQ8 NM CM SINGLE n 1.451 0.0100 1.451 0.0100 -QQ8 O C DOUBLE n 1.232 0.0100 1.232 0.0100 -QQ8 CM CA SINGLE n 1.529 0.0100 1.529 0.0100 -QQ8 CA CB SINGLE n 1.531 0.0150 1.531 0.0150 -QQ8 CB CG SINGLE n 1.514 0.0200 1.514 0.0200 -QQ8 CG CD SINGLE n 1.509 0.0100 1.509 0.0100 -QQ8 CD OE1 DOUBLE n 1.229 0.0102 1.229 0.0102 -QQ8 CD NE2 SINGLE n 1.323 0.0100 1.323 0.0100 -QQ8 C H1 SINGLE n 1.082 0.0130 0.964 0.0200 -QQ8 NM H6 SINGLE n 1.016 0.0100 0.864 0.0150 -QQ8 CM H3 SINGLE n 1.089 0.0100 0.986 0.0200 -QQ8 CM H4 SINGLE n 1.089 0.0100 0.986 0.0200 -QQ8 CA HA SINGLE n 1.089 0.0100 0.992 0.0135 -QQ8 N H SINGLE n 1.036 0.0160 0.888 0.0200 -QQ8 N H2 SINGLE n 1.036 0.0160 0.888 0.0200 -QQ8 CB H9 SINGLE n 1.089 0.0100 0.980 0.0160 -QQ8 CB H10 SINGLE n 1.089 0.0100 0.980 0.0160 -QQ8 CG H11 SINGLE n 1.089 0.0100 0.981 0.0185 -QQ8 CG H12 SINGLE n 1.089 0.0100 0.981 0.0185 -QQ8 NE2 H13 SINGLE n 1.016 0.0100 0.884 0.0200 -QQ8 NE2 H14 SINGLE n 1.016 0.0100 0.884 0.0200 +QQ8 CA N SINGLE n 1.473 0.0145 1.473 0.0145 +QQ8 C NM SINGLE n 1.333 0.0198 1.333 0.0198 +QQ8 NM CM SINGLE n 1.453 0.0100 1.453 0.0100 +QQ8 O C DOUBLE n 1.211 0.0167 1.211 0.0167 +QQ8 CM CA SINGLE n 1.527 0.0145 1.527 0.0145 +QQ8 CA CB SINGLE n 1.519 0.0189 1.519 0.0189 +QQ8 CB CG SINGLE n 1.524 0.0191 1.524 0.0191 +QQ8 CG CD SINGLE n 1.513 0.0100 1.513 0.0100 +QQ8 CD OE1 DOUBLE n 1.236 0.0100 1.236 0.0100 +QQ8 CD NE2 SINGLE n 1.325 0.0100 1.325 0.0100 +QQ8 C OXT SINGLE n 1.307 0.0186 1.307 0.0186 +QQ8 NM H6 SINGLE n 1.013 0.0120 0.871 0.0200 +QQ8 CM H3 SINGLE n 1.092 0.0100 0.981 0.0111 +QQ8 CM H4 SINGLE n 1.092 0.0100 0.981 0.0111 +QQ8 CA HA SINGLE n 1.092 0.0100 0.986 0.0200 +QQ8 N H SINGLE n 1.018 0.0520 0.886 0.0200 +QQ8 N H2 SINGLE n 1.018 0.0520 0.886 0.0200 +QQ8 CB H9 SINGLE n 1.092 0.0100 0.982 0.0192 +QQ8 CB H10 SINGLE n 1.092 0.0100 0.982 0.0192 +QQ8 CG H11 SINGLE n 1.092 0.0100 0.981 0.0172 +QQ8 CG H12 SINGLE n 1.092 0.0100 0.981 0.0172 +QQ8 NE2 H13 SINGLE n 1.013 0.0120 0.887 0.0200 +QQ8 NE2 H14 SINGLE n 1.013 0.0120 0.887 0.0200 +QQ8 OXT HXT SINGLE n 0.966 0.0059 0.836 0.0100 loop_ _chem_comp_angle.comp_id @@ -86,45 +118,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QQ8 NM C O 124.702 1.59 -QQ8 NM C H1 116.150 2.10 -QQ8 O C H1 119.148 2.52 -QQ8 C NM CM 124.001 1.64 -QQ8 C NM H6 117.761 3.00 -QQ8 CM NM H6 118.238 1.83 -QQ8 NM CM CA 112.167 1.50 -QQ8 NM CM H3 109.102 1.50 -QQ8 NM CM H4 109.102 1.50 -QQ8 CA CM H3 109.041 1.50 -QQ8 CA CM H4 109.041 1.50 -QQ8 H3 CM H4 107.806 1.50 -QQ8 N CA CM 111.883 2.59 -QQ8 N CA CB 110.129 2.63 -QQ8 N CA HA 107.944 1.55 -QQ8 CM CA CB 110.760 1.86 -QQ8 CM CA HA 108.031 1.50 -QQ8 CB CA HA 107.815 1.50 -QQ8 CA N H 109.715 3.00 -QQ8 CA N H2 109.715 3.00 -QQ8 H N H2 107.559 3.00 -QQ8 CA CB CG 112.740 1.50 -QQ8 CA CB H9 108.489 1.50 -QQ8 CA CB H10 108.489 1.50 -QQ8 CG CB H9 109.107 1.50 -QQ8 CG CB H10 109.107 1.50 -QQ8 H9 CB H10 107.844 1.50 -QQ8 CB CG CD 112.220 2.15 -QQ8 CB CG H11 109.204 1.50 -QQ8 CB CG H12 109.204 1.50 -QQ8 CD CG H11 109.082 1.50 -QQ8 CD CG H12 109.082 1.50 -QQ8 H11 CG H12 107.846 1.50 -QQ8 CG CD OE1 121.405 1.50 -QQ8 CG CD NE2 116.125 1.50 -QQ8 OE1 CD NE2 122.470 1.50 -QQ8 CD NE2 H13 120.022 1.65 -QQ8 CD NE2 H14 120.022 1.65 -QQ8 H13 NE2 H14 119.956 2.38 +QQ8 NM C O 125.248 1.50 +QQ8 NM C OXT 111.028 3.00 +QQ8 O C OXT 123.724 1.50 +QQ8 C NM CM 122.203 1.50 +QQ8 C NM H6 119.278 3.00 +QQ8 CM NM H6 118.518 3.00 +QQ8 NM CM CA 113.010 1.50 +QQ8 NM CM H3 109.104 1.50 +QQ8 NM CM H4 109.104 1.50 +QQ8 CA CM H3 108.933 1.50 +QQ8 CA CM H4 108.933 1.50 +QQ8 H3 CM H4 108.018 1.50 +QQ8 N CA CM 111.845 3.00 +QQ8 N CA CB 111.223 3.00 +QQ8 N CA HA 107.384 3.00 +QQ8 CM CA CB 109.948 1.50 +QQ8 CM CA HA 108.190 1.50 +QQ8 CB CA HA 107.855 2.00 +QQ8 CA N H 110.021 3.00 +QQ8 CA N H2 110.021 3.00 +QQ8 H N H2 108.140 3.00 +QQ8 CA CB CG 113.492 1.79 +QQ8 CA CB H9 108.555 1.50 +QQ8 CA CB H10 108.555 1.50 +QQ8 CG CB H9 108.907 1.50 +QQ8 CG CB H10 108.907 1.50 +QQ8 H9 CB H10 107.655 1.50 +QQ8 CB CG CD 113.265 1.50 +QQ8 CB CG H11 109.355 1.50 +QQ8 CB CG H12 109.355 1.50 +QQ8 CD CG H11 108.958 1.89 +QQ8 CD CG H12 108.958 1.89 +QQ8 H11 CG H12 107.827 1.56 +QQ8 CG CD OE1 121.487 1.50 +QQ8 CG CD NE2 116.074 1.76 +QQ8 OE1 CD NE2 122.439 1.50 +QQ8 CD NE2 H13 119.917 2.87 +QQ8 CD NE2 H14 119.917 2.87 +QQ8 H13 NE2 H14 120.165 3.00 +QQ8 C OXT HXT 110.328 3.00 loop_ _chem_comp_tor.comp_id @@ -136,14 +169,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QQ8 sp2_sp2_1 O C NM CM 180.000 5.0 2 -QQ8 sp2_sp3_2 C NM CM CA 120.000 10.0 6 -QQ8 sp3_sp3_7 N CA CM NM 180.000 10.0 3 -QQ8 sp3_sp3_1 CM CA N H 180.000 10.0 3 -QQ8 sp3_sp3_16 N CA CB CG 180.000 10.0 3 -QQ8 sp3_sp3_25 CA CB CG CD 180.000 10.0 3 -QQ8 sp2_sp3_8 OE1 CD CG CB 120.000 10.0 6 -QQ8 sp2_sp2_5 CG CD NE2 H13 180.000 5.0 2 +QQ8 sp2_sp2_1 NM C OXT HXT 180.000 5.0 2 +QQ8 sp2_sp2_2 O C NM CM 0.000 5.0 2 +QQ8 sp2_sp3_1 C NM CM CA 120.000 20.0 6 +QQ8 sp3_sp3_1 N CA CM NM 180.000 10.0 3 +QQ8 sp3_sp3_2 CM CA N H 180.000 10.0 3 +QQ8 sp3_sp3_3 N CA CB CG 180.000 10.0 3 +QQ8 sp3_sp3_4 CA CB CG CD 180.000 10.0 3 +QQ8 sp2_sp3_2 OE1 CD CG CB 120.000 20.0 6 +QQ8 sp2_sp2_3 CG CD NE2 H13 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -161,9 +195,9 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd QQ8 plan-1 C 0.020 -QQ8 plan-1 H1 0.020 QQ8 plan-1 NM 0.020 QQ8 plan-1 O 0.020 +QQ8 plan-1 OXT 0.020 QQ8 plan-2 C 0.020 QQ8 plan-2 CM 0.020 QQ8 plan-2 H6 0.020 @@ -183,19 +217,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QQ8 InChI InChI 1.03 InChI=1S/C6H13N3O2/c7-5(3-9-4-10)1-2-6(8)11/h4-5H,1-3,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1 -QQ8 InChIKey InChI 1.03 RDXCSUZPYWRWLJ-YFKPBYRVSA-N -QQ8 SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCC(N)=O)CNC=O -QQ8 SMILES CACTVS 3.385 N[CH](CCC(N)=O)CNC=O -QQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C(CC(=O)N)[C@@H](CNC=O)N -QQ8 SMILES "OpenEye OEToolkits" 2.0.7 C(CC(=O)N)C(CNC=O)N +QQ8 InChI InChI 1.06 "InChI=1S/C6H13N3O3/c7-4(1-2-5(8)10)3-9-6(11)12/h4,9H,1-3,7H2,(H2,8,10)(H,11,12)/t4-/m0/s1" +QQ8 InChIKey InChI 1.06 MISYRPXYMKXXTM-BYPYZUCNSA-N +QQ8 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(N)=O)CNC(O)=O" +QQ8 SMILES CACTVS 3.385 "N[CH](CCC(N)=O)CNC(O)=O" +QQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N)[C@@H](CNC(=O)O)N" +QQ8 SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N)C(CNC(=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 -QQ8 acedrg 243 "dictionary generator" -QQ8 acedrg_database 11 "data source" -QQ8 rdkit 2017.03.2 "Chemoinformatics tool" -QQ8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QQ8 acedrg 314 "dictionary generator" +QQ8 acedrg_database 12 "data source" +QQ8 rdkit 2023.03.3 "Chemoinformatics tool" +QQ8 servalcat 0.4.102 'optimization tool' diff --git a/q/QQB.cif b/q/QQB.cif index 2d88571544..6f51663606 100644 --- a/q/QQB.cif +++ b/q/QQB.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QQB QQB ~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide NON-POLYMER 33 17 . +QQB QQB "~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide" NON-POLYMER 34 18 . data_comp_QQB loop_ @@ -20,84 +20,125 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QQB CB CB C CH2 0 -0.947 -19.500 -12.551 -QQB O OCA O O 0 0.978 -17.959 -8.814 -QQB C CAO C C1 0 1.924 -17.645 -9.538 -QQB NM NM N NH1 0 2.138 -18.113 -10.759 -QQB CM CM C CH2 0 1.282 -19.075 -11.431 -QQB CA CAA C CH1 0 -0.019 -18.439 -11.939 -QQB N NA N NT2 0 0.263 -17.342 -12.881 -QQB CG1 CG1 C CR6 0 -2.359 -19.012 -12.802 -QQB CD2 CD2 C CR66 0 -3.300 -18.850 -11.723 -QQB CG2 CG2 C CR16 0 -3.005 -19.127 -10.355 -QQB CD3 CD3 C CR16 0 -3.939 -18.955 -9.373 -QQB CE3 CE3 C CR16 0 -5.230 -18.496 -9.688 -QQB CZ2 CZ2 C CR16 0 -5.563 -18.218 -10.978 -QQB CE2 CE2 C CR66 0 -4.621 -18.384 -12.025 -QQB CZ1 CZ1 C CR16 0 -4.965 -18.095 -13.369 -QQB CE1 CE1 C CR16 0 -4.058 -18.255 -14.369 -QQB CD1 CD1 C CR16 0 -2.757 -18.713 -14.076 -QQB H1 H1 H H 0 -0.980 -20.276 -11.953 -QQB H8 H2 H H 0 -0.559 -19.802 -13.400 -QQB H3 H3 H H 0 2.571 -17.010 -9.210 -QQB H4 H4 H H 0 2.834 -17.824 -11.180 -QQB H5 H5 H H 0 1.063 -19.806 -10.807 -QQB H6 H6 H H 0 1.770 -19.464 -12.194 -QQB HA H7 H H 0 -0.486 -18.052 -11.163 -QQB H H8 H H 0 0.457 -17.666 -13.685 -QQB H2 H9 H H 0 -0.449 -16.818 -12.963 -QQB H11 H11 H H 0 -2.148 -19.433 -10.118 -QQB H12 H12 H H 0 -3.716 -19.146 -8.475 -QQB H13 H13 H H 0 -5.869 -18.381 -9.002 -QQB H14 H14 H H 0 -6.432 -17.911 -11.180 -QQB H15 H15 H H 0 -5.834 -17.787 -13.571 -QQB H16 H16 H H 0 -4.301 -18.058 -15.264 -QQB H17 H17 H H 0 -2.140 -18.819 -14.783 +QQB CB CB C CH2 0 -0.437 -0.026 1.352 +QQB O OCA O O 0 -5.158 -0.208 -0.066 +QQB C CAO C C 0 -4.609 -0.996 -0.816 +QQB NM NM N NH1 0 -3.379 -1.542 -0.641 +QQB CM CM C CH2 0 -2.522 -1.274 0.505 +QQB CA CAA C CH1 0 -1.500 -0.156 0.242 +QQB N NA N N32 0 -2.136 1.160 0.011 +QQB CG1 CG1 C CR6 0 0.820 0.718 0.935 +QQB CD2 CD2 C CR66 0 1.922 0.106 0.237 +QQB CG2 CG2 C CR16 0 1.976 -1.264 -0.149 +QQB CD3 CD3 C CR16 0 3.052 -1.782 -0.809 +QQB CE3 CE3 C CR16 0 4.146 -0.972 -1.130 +QQB CZ2 CZ2 C CR16 0 4.147 0.339 -0.786 +QQB CE2 CE2 C CR66 0 3.050 0.914 -0.101 +QQB CZ1 CZ1 C CR16 0 3.059 2.282 0.254 +QQB CE1 CE1 C CR16 0 2.015 2.834 0.907 +QQB CD1 CD1 C CR16 0 0.901 2.048 1.244 +QQB OXT OXT O OH1 0 -5.153 -1.435 -1.931 +QQB H1 H1 H H 0 -0.844 0.426 2.118 +QQB H8 H8 H H 0 -0.189 -0.919 1.666 +QQB H4 H4 H H 0 -3.064 -2.091 -1.242 +QQB H5 H5 H H 0 -3.074 -1.024 1.277 +QQB H6 H6 H H 0 -2.041 -2.098 0.735 +QQB HA HA H H 0 -1.028 -0.373 -0.596 +QQB H H H H 0 -2.643 1.153 -0.716 +QQB H2 H2 H H 0 -2.638 1.420 0.697 +QQB H11 H11 H H 0 1.255 -1.833 0.052 +QQB H12 H12 H H 0 3.058 -2.694 -1.052 +QQB H13 H13 H H 0 4.886 -1.340 -1.587 +QQB H14 H14 H H 0 4.889 0.879 -1.006 +QQB H15 H15 H H 0 3.806 2.814 0.030 +QQB H16 H16 H H 0 2.034 3.751 1.138 +QQB H17 H17 H H 0 0.182 2.451 1.699 +QQB HXT HXT H H 0 -5.914 -1.111 -2.061 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QQB CB C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2 +QQB O O(CNO) +QQB C C(NCH)(OH)(O) +QQB NM N(CCHH)(COO)(H) +QQB CM C(CCHN)(NCH)(H)2 +QQB CA C(CC[6a]HH)(CHHN)(NHH)(H) +QQB N N(CCCH)(H)2 +QQB CG1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>} +QQB CD2 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>} +QQB CG2 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>} +QQB CD3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QQB CE3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QQB CZ2 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +QQB CE2 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,3|H<1>} +QQB CZ1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +QQB CE1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +QQB CD1 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QQB OXT O(CNO)(H) +QQB H1 H(CC[6a]CH) +QQB H8 H(CC[6a]CH) +QQB H4 H(NCC) +QQB H5 H(CCHN) +QQB H6 H(CCHN) +QQB HA H(CCCN) +QQB H H(NCH) +QQB H2 H(NCH) +QQB H11 H(C[6a]C[6a,6a]C[6a]) +QQB H12 H(C[6a]C[6a]2) +QQB H13 H(C[6a]C[6a]2) +QQB H14 H(C[6a]C[6a,6a]C[6a]) +QQB H15 H(C[6a]C[6a,6a]C[6a]) +QQB H16 H(C[6a]C[6a]2) +QQB H17 H(C[6a]C[6a]2) +QQB HXT 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 -QQB CE1 CD1 SINGLE y 1.406 0.0132 1.406 0.0132 -QQB CZ1 CE1 DOUBLE y 1.356 0.0130 1.356 0.0130 -QQB CG1 CD1 DOUBLE y 1.362 0.0100 1.362 0.0100 -QQB CE2 CZ1 SINGLE y 1.415 0.0105 1.415 0.0105 -QQB CA N SINGLE n 1.473 0.0130 1.473 0.0130 -QQB CB CG1 SINGLE n 1.511 0.0100 1.511 0.0100 +QQB CE1 CD1 SINGLE y 1.407 0.0137 1.407 0.0137 +QQB CZ1 CE1 DOUBLE y 1.355 0.0149 1.355 0.0149 +QQB CG1 CD1 DOUBLE y 1.365 0.0100 1.365 0.0100 +QQB CE2 CZ1 SINGLE y 1.415 0.0121 1.415 0.0121 +QQB CA N SINGLE n 1.473 0.0145 1.473 0.0145 +QQB CB CG1 SINGLE n 1.512 0.0104 1.512 0.0104 QQB CG1 CD2 SINGLE y 1.432 0.0100 1.432 0.0100 -QQB CB CA SINGLE n 1.535 0.0118 1.535 0.0118 -QQB CD2 CE2 DOUBLE y 1.424 0.0108 1.424 0.0108 -QQB CZ2 CE2 SINGLE y 1.415 0.0105 1.415 0.0105 -QQB CM CA SINGLE n 1.535 0.0129 1.535 0.0129 +QQB CB CA SINGLE n 1.535 0.0120 1.535 0.0120 +QQB CD2 CE2 DOUBLE y 1.424 0.0112 1.424 0.0112 +QQB CZ2 CE2 SINGLE y 1.415 0.0121 1.415 0.0121 +QQB CM CA SINGLE n 1.527 0.0145 1.527 0.0145 QQB CD2 CG2 SINGLE y 1.419 0.0100 1.419 0.0100 -QQB NM CM SINGLE n 1.451 0.0100 1.451 0.0100 -QQB CE3 CZ2 DOUBLE y 1.358 0.0118 1.358 0.0118 -QQB C NM SINGLE n 1.324 0.0100 1.324 0.0100 -QQB CG2 CD3 DOUBLE y 1.363 0.0100 1.363 0.0100 -QQB CD3 CE3 SINGLE y 1.402 0.0131 1.402 0.0131 -QQB O C DOUBLE n 1.232 0.0100 1.232 0.0100 -QQB CB H1 SINGLE n 1.089 0.0100 0.981 0.0150 -QQB CB H8 SINGLE n 1.089 0.0100 0.981 0.0150 -QQB C H3 SINGLE n 1.082 0.0130 0.964 0.0200 -QQB NM H4 SINGLE n 1.016 0.0100 0.864 0.0150 -QQB CM H5 SINGLE n 1.089 0.0100 0.986 0.0200 -QQB CM H6 SINGLE n 1.089 0.0100 0.986 0.0200 -QQB CA HA SINGLE n 1.089 0.0100 0.985 0.0149 -QQB N H SINGLE n 1.036 0.0160 0.888 0.0200 -QQB N H2 SINGLE n 1.036 0.0160 0.888 0.0200 -QQB CG2 H11 SINGLE n 1.082 0.0130 0.943 0.0180 -QQB CD3 H12 SINGLE n 1.082 0.0130 0.944 0.0184 -QQB CE3 H13 SINGLE n 1.082 0.0130 0.944 0.0184 -QQB CZ2 H14 SINGLE n 1.082 0.0130 0.944 0.0192 -QQB CZ1 H15 SINGLE n 1.082 0.0130 0.944 0.0192 -QQB CE1 H16 SINGLE n 1.082 0.0130 0.948 0.0200 -QQB CD1 H17 SINGLE n 1.082 0.0130 0.944 0.0200 +QQB NM CM SINGLE n 1.453 0.0100 1.453 0.0100 +QQB CE3 CZ2 DOUBLE y 1.359 0.0134 1.359 0.0134 +QQB C NM SINGLE n 1.333 0.0198 1.333 0.0198 +QQB CG2 CD3 DOUBLE y 1.364 0.0106 1.364 0.0106 +QQB CD3 CE3 SINGLE y 1.402 0.0144 1.402 0.0144 +QQB O C DOUBLE n 1.211 0.0167 1.211 0.0167 +QQB C OXT SINGLE n 1.307 0.0186 1.307 0.0186 +QQB CB H1 SINGLE n 1.092 0.0100 0.978 0.0101 +QQB CB H8 SINGLE n 1.092 0.0100 0.978 0.0101 +QQB NM H4 SINGLE n 1.013 0.0120 0.871 0.0200 +QQB CM H5 SINGLE n 1.092 0.0100 0.981 0.0111 +QQB CM H6 SINGLE n 1.092 0.0100 0.981 0.0111 +QQB CA HA SINGLE n 1.092 0.0100 0.986 0.0200 +QQB N H SINGLE n 1.018 0.0520 0.886 0.0200 +QQB N H2 SINGLE n 1.018 0.0520 0.886 0.0200 +QQB CG2 H11 SINGLE n 1.085 0.0150 0.943 0.0168 +QQB CD3 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +QQB CE3 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +QQB CZ2 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +QQB CZ1 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +QQB CE1 H16 SINGLE n 1.085 0.0150 0.945 0.0200 +QQB CD1 H17 SINGLE n 1.085 0.0150 0.942 0.0100 +QQB OXT HXT SINGLE n 0.966 0.0059 0.836 0.0100 loop_ _chem_comp_angle.comp_id @@ -106,63 +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 -QQB CG1 CB CA 113.900 1.50 -QQB CG1 CB H1 108.847 1.50 -QQB CG1 CB H8 108.847 1.50 -QQB CA CB H1 108.839 1.50 -QQB CA CB H8 108.839 1.50 -QQB H1 CB H8 107.735 1.50 -QQB NM C O 124.702 1.59 -QQB NM C H3 116.150 2.10 -QQB O C H3 119.148 2.52 -QQB CM NM C 124.001 1.64 -QQB CM NM H4 118.238 1.83 -QQB C NM H4 117.761 3.00 -QQB CA CM NM 112.167 1.50 -QQB CA CM H5 109.041 1.50 -QQB CA CM H6 109.041 1.50 -QQB NM CM H5 109.102 1.50 -QQB NM CM H6 109.102 1.50 -QQB H5 CM H6 107.806 1.50 -QQB N CA CB 111.883 2.59 -QQB N CA CM 111.883 2.59 -QQB N CA HA 107.944 1.55 -QQB CB CA CM 111.291 1.60 -QQB CB CA HA 107.624 1.50 -QQB CM CA HA 108.031 1.50 -QQB CA N H 109.715 3.00 -QQB CA N H2 109.715 3.00 -QQB H N H2 107.559 3.00 -QQB CD1 CG1 CB 120.722 1.55 -QQB CD1 CG1 CD2 118.971 1.50 -QQB CB CG1 CD2 120.307 1.50 -QQB CG1 CD2 CE2 119.147 1.50 -QQB CG1 CD2 CG2 123.238 1.50 -QQB CE2 CD2 CG2 117.614 1.50 -QQB CD2 CG2 CD3 121.247 1.50 -QQB CD2 CG2 H11 119.258 1.50 -QQB CD3 CG2 H11 119.494 1.50 -QQB CG2 CD3 CE3 120.402 1.50 -QQB CG2 CD3 H12 119.827 1.50 -QQB CE3 CD3 H12 119.771 1.50 -QQB CZ2 CE3 CD3 120.402 1.50 -QQB CZ2 CE3 H13 119.827 1.50 -QQB CD3 CE3 H13 119.771 1.50 -QQB CE2 CZ2 CE3 120.989 1.50 -QQB CE2 CZ2 H14 119.396 1.50 -QQB CE3 CZ2 H14 119.624 1.50 -QQB CZ1 CE2 CD2 119.229 1.50 -QQB CZ1 CE2 CZ2 121.434 1.50 -QQB CD2 CE2 CZ2 119.337 1.50 -QQB CE1 CZ1 CE2 120.890 1.50 -QQB CE1 CZ1 H15 119.669 1.50 -QQB CE2 CZ1 H15 119.441 1.50 -QQB CD1 CE1 CZ1 119.987 1.50 -QQB CD1 CE1 H16 120.032 1.50 -QQB CZ1 CE1 H16 119.981 1.50 -QQB CE1 CD1 CG1 121.776 1.50 -QQB CE1 CD1 H17 119.255 1.50 -QQB CG1 CD1 H17 118.969 1.50 +QQB CG1 CB CA 114.047 2.45 +QQB CG1 CB H1 108.975 1.50 +QQB CG1 CB H8 108.975 1.50 +QQB CA CB H1 108.760 1.50 +QQB CA CB H8 108.760 1.50 +QQB H1 CB H8 107.699 2.39 +QQB NM C O 125.248 1.50 +QQB NM C OXT 111.028 3.00 +QQB O C OXT 123.724 1.50 +QQB CM NM C 122.203 1.50 +QQB CM NM H4 118.518 3.00 +QQB C NM H4 119.278 3.00 +QQB CA CM NM 113.010 1.50 +QQB CA CM H5 108.933 1.50 +QQB CA CM H6 108.933 1.50 +QQB NM CM H5 109.104 1.50 +QQB NM CM H6 109.104 1.50 +QQB H5 CM H6 108.018 1.50 +QQB N CA CB 110.978 3.00 +QQB N CA CM 111.845 3.00 +QQB N CA HA 107.384 3.00 +QQB CB CA CM 110.668 3.00 +QQB CB CA HA 107.871 1.50 +QQB CM CA HA 108.190 1.50 +QQB CA N H 110.021 3.00 +QQB CA N H2 110.021 3.00 +QQB H N H2 108.140 3.00 +QQB CD1 CG1 CB 120.516 3.00 +QQB CD1 CG1 CD2 118.709 1.50 +QQB CB CG1 CD2 120.775 2.21 +QQB CG1 CD2 CE2 119.242 1.50 +QQB CG1 CD2 CG2 123.107 1.71 +QQB CE2 CD2 CG2 117.652 1.50 +QQB CD2 CG2 CD3 121.244 1.50 +QQB CD2 CG2 H11 119.254 1.50 +QQB CD3 CG2 H11 119.502 1.50 +QQB CG2 CD3 CE3 120.399 1.50 +QQB CG2 CD3 H12 119.816 1.50 +QQB CE3 CD3 H12 119.785 1.50 +QQB CZ2 CE3 CD3 120.399 1.50 +QQB CZ2 CE3 H13 119.816 1.50 +QQB CD3 CE3 H13 119.785 1.50 +QQB CE2 CZ2 CE3 120.969 1.50 +QQB CE2 CZ2 H14 119.398 1.50 +QQB CE3 CZ2 H14 119.634 1.50 +QQB CZ1 CE2 CD2 119.217 1.50 +QQB CZ1 CE2 CZ2 121.449 1.51 +QQB CD2 CE2 CZ2 119.335 1.50 +QQB CE1 CZ1 CE2 120.853 1.50 +QQB CE1 CZ1 H15 119.692 1.50 +QQB CE2 CZ1 H15 119.455 1.50 +QQB CD1 CE1 CZ1 120.050 1.50 +QQB CD1 CE1 H16 119.977 1.50 +QQB CZ1 CE1 H16 119.973 1.50 +QQB CE1 CD1 CG1 121.922 1.50 +QQB CE1 CD1 H17 119.265 1.50 +QQB CG1 CD1 H17 118.822 1.50 +QQB C OXT HXT 110.328 3.00 loop_ _chem_comp_tor.comp_id @@ -174,23 +216,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QQB sp3_sp3_7 N CA CB CG1 180.000 10.0 3 -QQB sp2_sp3_2 CD1 CG1 CB CA -90.000 10.0 6 -QQB const_29 CG2 CD3 CE3 CZ2 0.000 10.0 2 -QQB const_25 CD3 CE3 CZ2 CE2 0.000 10.0 2 -QQB const_23 CZ1 CE2 CZ2 CE3 180.000 10.0 2 -QQB const_13 CD2 CE2 CZ1 CE1 0.000 10.0 2 -QQB const_sp2_sp2_9 CD1 CE1 CZ1 CE2 0.000 5.0 2 -QQB const_sp2_sp2_5 CG1 CD1 CE1 CZ1 0.000 5.0 2 -QQB sp2_sp2_1 O C NM CM 180.000 5.0 2 -QQB sp2_sp3_8 C NM CM CA 120.000 10.0 6 -QQB sp3_sp3_16 N CA CM NM 180.000 10.0 3 -QQB sp3_sp3_1 CB CA N H 180.000 10.0 3 -QQB const_sp2_sp2_2 CE1 CD1 CG1 CB 180.000 5.0 2 -QQB const_38 CE2 CD2 CG1 CB 180.000 10.0 2 -QQB const_17 CG1 CD2 CE2 CZ1 0.000 10.0 2 -QQB const_43 CG1 CD2 CG2 CD3 180.000 10.0 2 -QQB const_33 CE3 CD3 CG2 CD2 0.000 10.0 2 +QQB sp3_sp3_1 N CA CB CG1 180.000 10.0 3 +QQB sp2_sp3_1 CD1 CG1 CB CA -90.000 20.0 6 +QQB const_0 CG2 CD3 CE3 CZ2 0.000 0.0 1 +QQB const_1 CD3 CE3 CZ2 CE2 0.000 0.0 1 +QQB const_2 CZ1 CE2 CZ2 CE3 180.000 0.0 1 +QQB const_3 CD2 CE2 CZ1 CE1 0.000 0.0 1 +QQB const_4 CD1 CE1 CZ1 CE2 0.000 0.0 1 +QQB const_5 CG1 CD1 CE1 CZ1 0.000 0.0 1 +QQB sp2_sp2_1 NM C OXT HXT 180.000 5.0 2 +QQB sp2_sp2_2 O C NM CM 0.000 5.0 2 +QQB sp2_sp3_2 C NM CM CA 120.000 20.0 6 +QQB sp3_sp3_2 N CA CM NM 180.000 10.0 3 +QQB sp3_sp3_3 CB CA N H 180.000 10.0 3 +QQB const_6 CE1 CD1 CG1 CB 180.000 0.0 1 +QQB const_7 CE2 CD2 CG1 CB 180.000 0.0 1 +QQB const_8 CG1 CD2 CE2 CZ1 0.000 0.0 1 +QQB const_9 CG1 CD2 CG2 CD3 180.000 0.0 1 +QQB const_10 CE3 CD3 CG2 CD2 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -207,11 +250,8 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QQB plan-1 CB 0.020 -QQB plan-1 CD1 0.020 QQB plan-1 CD2 0.020 QQB plan-1 CD3 0.020 -QQB plan-1 CE1 0.020 QQB plan-1 CE2 0.020 QQB plan-1 CE3 0.020 QQB plan-1 CG1 0.020 @@ -222,17 +262,44 @@ QQB plan-1 H11 0.020 QQB plan-1 H12 0.020 QQB plan-1 H13 0.020 QQB plan-1 H14 0.020 -QQB plan-1 H15 0.020 -QQB plan-1 H16 0.020 -QQB plan-1 H17 0.020 -QQB plan-2 C 0.020 -QQB plan-2 H3 0.020 -QQB plan-2 NM 0.020 -QQB plan-2 O 0.020 +QQB plan-2 CB 0.020 +QQB plan-2 CD1 0.020 +QQB plan-2 CD2 0.020 +QQB plan-2 CE1 0.020 +QQB plan-2 CE2 0.020 +QQB plan-2 CG1 0.020 +QQB plan-2 CG2 0.020 +QQB plan-2 CZ1 0.020 +QQB plan-2 CZ2 0.020 +QQB plan-2 H15 0.020 +QQB plan-2 H16 0.020 +QQB plan-2 H17 0.020 QQB plan-3 C 0.020 -QQB plan-3 CM 0.020 -QQB plan-3 H4 0.020 QQB plan-3 NM 0.020 +QQB plan-3 O 0.020 +QQB plan-3 OXT 0.020 +QQB plan-4 C 0.020 +QQB plan-4 CM 0.020 +QQB plan-4 H4 0.020 +QQB plan-4 NM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QQB ring-1 CD2 YES +QQB ring-1 CG2 YES +QQB ring-1 CD3 YES +QQB ring-1 CE3 YES +QQB ring-1 CZ2 YES +QQB ring-1 CE2 YES +QQB ring-2 CG1 YES +QQB ring-2 CD2 YES +QQB ring-2 CE2 YES +QQB ring-2 CZ1 YES +QQB ring-2 CE1 YES +QQB ring-2 CD1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -240,19 +307,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QQB InChI InChI 1.03 InChI=1S/C14H16N2O/c15-13(9-16-10-17)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10,13H,8-9,15H2,(H,16,17)/t13-/m0/s1 -QQB InChIKey InChI 1.03 PEGZNJDSRGUFQW-ZDUSSCGKSA-N -QQB SMILES_CANONICAL CACTVS 3.385 N[C@H](CNC=O)Cc1cccc2ccccc12 -QQB SMILES CACTVS 3.385 N[CH](CNC=O)Cc1cccc2ccccc12 -QQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)cccc2C[C@@H](CNC=O)N -QQB SMILES "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)cccc2CC(CNC=O)N +QQB InChI InChI 1.06 "InChI=1S/C14H16N2O2/c15-12(9-16-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9,15H2,(H,17,18)/t12-/m0/s1" +QQB InChIKey InChI 1.06 MYAGWVBNZBWFOS-LBPRGKRZSA-N +QQB SMILES_CANONICAL CACTVS 3.385 "N[C@H](CNC(O)=O)Cc1cccc2ccccc12" +QQB SMILES CACTVS 3.385 "N[CH](CNC(O)=O)Cc1cccc2ccccc12" +QQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2C[C@@H](CNC(=O)O)N" +QQB SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2CC(CNC(=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 -QQB acedrg 243 "dictionary generator" -QQB acedrg_database 11 "data source" -QQB rdkit 2017.03.2 "Chemoinformatics tool" -QQB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QQB acedrg 314 "dictionary generator" +QQB acedrg_database 12 "data source" +QQB rdkit 2023.03.3 "Chemoinformatics tool" +QQB servalcat 0.4.102 'optimization tool' diff --git a/q/QUJ.cif b/q/QUJ.cif index 11b8fda2c6..381cd316a1 100644 --- a/q/QUJ.cif +++ b/q/QUJ.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 -QUJ QUJ "8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid" NON-POLYMER 34 19 . -# +QUJ QUJ "8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid" NON-POLYMER 34 19 . + data_comp_QUJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QUJ C2 C CR6 0 -34.970 -0.907 -24.228 -QUJ C3 C CR16 0 -34.084 -1.844 -24.716 -QUJ C4 C CR16 0 -32.697 -1.618 -24.663 -QUJ C5 C CR16 0 -32.198 -0.467 -24.125 -QUJ C6 C CR66 0 -33.065 0.534 -23.607 -QUJ C8 C CR6 0 -32.608 1.764 -23.032 -QUJ C9 C CR16 0 -33.521 2.673 -22.554 -QUJ C10 C CR6 0 -34.892 2.347 -22.657 -QUJ O O O 0 -35.745 3.797 -21.020 -QUJ C C C 0 -35.926 3.307 -22.150 -QUJ N11 N NRD6 0 -35.366 1.231 -23.176 -QUJ C7 C CR66 0 -34.474 0.310 -23.658 -QUJ N N NH2 0 -36.333 -1.136 -24.283 -QUJ OB O O2 0 -31.263 1.912 -23.009 -QUJ CG C CH2 0 -30.661 3.155 -22.587 -QUJ CD C CH1 0 -29.159 3.019 -22.716 -QUJ CE2 C CH3 0 -28.442 4.162 -22.003 -QUJ CE1 C CH3 0 -28.763 2.931 -24.182 -QUJ OXT O OC -1 -36.896 3.553 -22.892 -QUJ H1 H H 0 -34.413 -2.646 -25.091 -QUJ H2 H H 0 -32.105 -2.274 -25.003 -QUJ H3 H H 0 -31.264 -0.338 -24.100 -QUJ H4 H H 0 -33.249 3.492 -22.167 -QUJ H6 H H 0 -36.894 -0.553 -23.957 -QUJ H7 H H 0 -36.645 -1.865 -24.645 -QUJ H8 H H 0 -30.902 3.345 -21.655 -QUJ H9 H H 0 -30.981 3.894 -23.147 -QUJ H10 H H 0 -28.891 2.171 -22.277 -QUJ H11 H H 0 -29.092 4.787 -21.637 -QUJ H12 H H 0 -27.864 4.633 -22.629 -QUJ H13 H H 0 -27.902 3.800 -21.279 -QUJ H14 H H 0 -27.793 2.942 -24.259 -QUJ H15 H H 0 -29.135 3.689 -24.665 -QUJ H16 H H 0 -29.107 2.104 -24.564 +QUJ C2 C1 C CR6 0 -3.599 1.262 0.079 +QUJ C3 C2 C CR16 0 -3.232 2.594 0.123 +QUJ C4 C3 C CR16 0 -1.876 2.954 0.176 +QUJ C5 C4 C CR16 0 -0.899 2.002 0.185 +QUJ C6 C5 C CR66 0 -1.229 0.628 0.141 +QUJ C8 C6 C CR6 0 -0.259 -0.418 0.147 +QUJ C9 C7 C CR16 0 -0.693 -1.725 0.100 +QUJ CA CA C CR6 0 -2.083 -1.974 0.049 +QUJ O O1 O O 0 -3.821 -3.598 -0.047 +QUJ C C9 C C 0 -2.580 -3.415 -0.002 +QUJ N11 N1 N NRD6 0 -3.015 -1.038 0.042 +QUJ C7 C10 C CR66 0 -2.594 0.256 0.087 +QUJ N N2 N NH2 0 -4.922 0.870 0.026 +QUJ OB O2 O O 0 1.023 0.030 0.200 +QUJ CG C11 C CH2 0 2.165 -0.865 0.223 +QUJ CD C12 C CH1 0 3.442 -0.016 0.356 +QUJ CE2 C13 C CH3 0 4.644 -0.868 0.785 +QUJ CE1 C14 C CH3 0 3.736 0.814 -0.903 +QUJ OXT O3 O OC -1 -1.735 -4.343 0.002 +QUJ H1 H1 H H 0 -3.896 3.263 0.118 +QUJ H5 H5 H H 0 -1.640 3.868 0.206 +QUJ H3 H3 H H 0 0.003 2.271 0.221 +QUJ H4 H4 H H 0 -0.080 -2.442 0.103 +QUJ H H H H 0 -5.133 0.014 -0.001 +QUJ H2 H2 H H 0 -5.571 1.469 0.020 +QUJ H8 H8 H H 0 2.195 -1.398 -0.600 +QUJ H9 H9 H H 0 2.089 -1.480 0.984 +QUJ H10 H10 H H 0 3.286 0.635 1.088 +QUJ H11 H11 H H 0 4.430 -1.346 1.605 +QUJ H12 H12 H H 0 5.413 -0.293 0.942 +QUJ H13 H13 H H 0 4.858 -1.510 0.086 +QUJ H14 H14 H H 0 4.530 1.358 -0.760 +QUJ H15 H15 H H 0 2.980 1.396 -1.094 +QUJ H16 H16 H H 0 3.884 0.220 -1.660 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QUJ C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHH){1|H<1>,3|C<3>} +QUJ C3 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QUJ C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +QUJ C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +QUJ C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>} +QUJ C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|N<2>,3|C<3>} +QUJ C9 C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +QUJ CA C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>} +QUJ O O(CC[6a]O) +QUJ C C(C[6a]C[6a]N[6a])(O)2 +QUJ N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>} +QUJ C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|O<2>,2|H<1>,3|C<3>} +QUJ N N(C[6a]C[6a,6a]C[6a])(H)2 +QUJ OB O(C[6a]C[6a,6a]C[6a])(CCHH) +QUJ CG C(OC[6a])(CCCH)(H)2 +QUJ CD C(CHHO)(CH3)2(H) +QUJ CE2 C(CCCH)(H)3 +QUJ CE1 C(CCCH)(H)3 +QUJ OXT O(CC[6a]O) +QUJ H1 H(C[6a]C[6a]2) +QUJ H5 H(C[6a]C[6a]2) +QUJ H3 H(C[6a]C[6a,6a]C[6a]) +QUJ H4 H(C[6a]C[6a]2) +QUJ H H(NC[6a]H) +QUJ H2 H(NC[6a]H) +QUJ H8 H(CCHO) +QUJ H9 H(CCHO) +QUJ H10 H(CC3) +QUJ H11 H(CCHH) +QUJ H12 H(CCHH) +QUJ H13 H(CCHH) +QUJ H14 H(CCHH) +QUJ H15 H(CCHH) +QUJ 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 -QUJ C3 C4 SINGLE y 1.403 0.0100 1.403 0.0100 -QUJ C4 C5 DOUBLE y 1.361 0.0115 1.361 0.0115 -QUJ C2 C3 DOUBLE y 1.374 0.0125 1.374 0.0125 -QUJ CD CE1 SINGLE n 1.517 0.0156 1.517 0.0156 -QUJ C5 C6 SINGLE y 1.416 0.0100 1.416 0.0100 -QUJ C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QUJ C2 C7 SINGLE y 1.427 0.0100 1.427 0.0100 -QUJ C6 C7 DOUBLE y 1.418 0.0100 1.418 0.0100 -QUJ C6 C8 SINGLE y 1.423 0.0100 1.423 0.0100 -QUJ N11 C7 SINGLE y 1.366 0.0100 1.366 0.0100 -QUJ C8 OB SINGLE n 1.347 0.0100 1.347 0.0100 -QUJ OB CG SINGLE n 1.442 0.0100 1.442 0.0100 -QUJ C8 C9 DOUBLE y 1.367 0.0100 1.367 0.0100 -QUJ C10 N11 DOUBLE y 1.317 0.0100 1.317 0.0100 -QUJ C9 C10 SINGLE y 1.410 0.0111 1.410 0.0111 -QUJ C10 C SINGLE n 1.495 0.0200 1.495 0.0200 -QUJ CG CD SINGLE n 1.512 0.0100 1.512 0.0100 -QUJ CD CE2 SINGLE n 1.517 0.0156 1.517 0.0156 -QUJ O C DOUBLE n 1.244 0.0200 1.244 0.0200 -QUJ C OXT SINGLE n 1.244 0.0200 1.244 0.0200 -QUJ C3 H1 SINGLE n 1.082 0.0130 0.945 0.0196 -QUJ C4 H2 SINGLE n 1.082 0.0130 0.947 0.0200 -QUJ C5 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -QUJ C9 H4 SINGLE n 1.082 0.0130 0.946 0.0120 -QUJ N H6 SINGLE n 1.016 0.0100 0.871 0.0200 -QUJ N H7 SINGLE n 1.016 0.0100 0.871 0.0200 -QUJ CG H8 SINGLE n 1.089 0.0100 0.981 0.0108 -QUJ CG H9 SINGLE n 1.089 0.0100 0.981 0.0108 -QUJ CD H10 SINGLE n 1.089 0.0100 0.992 0.0191 -QUJ CE2 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -QUJ CE2 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -QUJ CE2 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -QUJ CE1 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -QUJ CE1 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -QUJ CE1 H16 SINGLE n 1.089 0.0100 0.973 0.0146 +QUJ C3 C4 SINGLE y 1.405 0.0111 1.405 0.0111 +QUJ C4 C5 DOUBLE y 1.364 0.0100 1.364 0.0100 +QUJ C2 C3 DOUBLE y 1.383 0.0200 1.383 0.0200 +QUJ CD CE1 SINGLE n 1.511 0.0200 1.511 0.0200 +QUJ C5 C6 SINGLE y 1.411 0.0100 1.411 0.0100 +QUJ C2 N SINGLE n 1.373 0.0200 1.373 0.0200 +QUJ C2 C7 SINGLE y 1.421 0.0112 1.421 0.0112 +QUJ C6 C7 DOUBLE y 1.415 0.0100 1.415 0.0100 +QUJ C6 C8 SINGLE y 1.422 0.0100 1.422 0.0100 +QUJ N11 C7 SINGLE y 1.364 0.0100 1.364 0.0100 +QUJ C8 OB SINGLE n 1.350 0.0100 1.350 0.0100 +QUJ OB CG SINGLE n 1.442 0.0128 1.442 0.0128 +QUJ C8 C9 DOUBLE y 1.367 0.0123 1.367 0.0123 +QUJ CA N11 DOUBLE y 1.321 0.0100 1.321 0.0100 +QUJ C9 CA SINGLE y 1.409 0.0116 1.409 0.0116 +QUJ CA C SINGLE n 1.518 0.0100 1.518 0.0100 +QUJ CG CD SINGLE n 1.511 0.0200 1.511 0.0200 +QUJ CD CE2 SINGLE n 1.511 0.0200 1.511 0.0200 +QUJ O C DOUBLE n 1.251 0.0186 1.251 0.0186 +QUJ C OXT SINGLE n 1.251 0.0186 1.251 0.0186 +QUJ C3 H1 SINGLE n 1.085 0.0150 0.943 0.0168 +QUJ C4 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +QUJ C5 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +QUJ C9 H4 SINGLE n 1.085 0.0150 0.944 0.0109 +QUJ N H SINGLE n 1.013 0.0120 0.881 0.0200 +QUJ N H2 SINGLE n 1.013 0.0120 0.881 0.0200 +QUJ CG H8 SINGLE n 1.092 0.0100 0.981 0.0100 +QUJ CG H9 SINGLE n 1.092 0.0100 0.981 0.0100 +QUJ CD H10 SINGLE n 1.092 0.0100 0.992 0.0149 +QUJ CE2 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +QUJ CE2 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +QUJ CE2 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +QUJ CE1 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +QUJ CE1 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +QUJ CE1 H16 SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,65 +147,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QUJ C3 C2 N 121.169 2.14 -QUJ C3 C2 C7 119.695 1.50 -QUJ N C2 C7 119.136 1.79 -QUJ C4 C3 C2 120.596 1.50 -QUJ C4 C3 H1 119.757 1.50 -QUJ C2 C3 H1 119.647 1.50 -QUJ C3 C4 C5 120.503 1.50 -QUJ C3 C4 H2 119.614 1.50 -QUJ C5 C4 H2 119.883 1.50 -QUJ C4 C5 C6 120.628 1.50 -QUJ C4 C5 H3 119.738 1.50 -QUJ C6 C5 H3 119.634 1.50 -QUJ C5 C6 C7 119.247 1.50 -QUJ C5 C6 C8 123.077 1.50 -QUJ C7 C6 C8 117.676 1.50 -QUJ C6 C8 OB 115.085 2.31 -QUJ C6 C8 C9 120.145 1.50 -QUJ OB C8 C9 124.771 1.50 -QUJ C8 C9 C10 117.665 1.50 -QUJ C8 C9 H4 121.169 1.50 -QUJ C10 C9 H4 121.166 1.50 -QUJ N11 C10 C9 125.280 1.50 -QUJ N11 C10 C 115.007 1.72 -QUJ C9 C10 C 119.713 1.50 -QUJ C10 C O 117.314 1.50 -QUJ C10 C OXT 117.314 1.50 -QUJ O C OXT 125.371 1.50 -QUJ C7 N11 C10 117.768 1.50 -QUJ C2 C7 C6 119.331 1.50 -QUJ C2 C7 N11 119.203 1.50 -QUJ C6 C7 N11 121.466 1.50 -QUJ C2 N H6 120.453 1.73 -QUJ C2 N H7 120.453 1.73 -QUJ H6 N H7 119.094 2.24 -QUJ C8 OB CG 118.153 1.50 -QUJ OB CG CD 107.846 1.50 -QUJ OB CG H8 110.128 1.50 -QUJ OB CG H9 110.128 1.50 -QUJ CD CG H8 109.971 1.50 -QUJ CD CG H9 109.971 1.50 -QUJ H8 CG H9 108.397 1.50 -QUJ CE1 CD CG 110.253 1.67 -QUJ CE1 CD CE2 111.532 1.50 -QUJ CE1 CD H10 108.179 1.50 -QUJ CG CD CE2 110.253 1.67 -QUJ CG CD H10 108.204 1.50 -QUJ CE2 CD H10 108.179 1.50 -QUJ CD CE2 H11 109.473 1.50 -QUJ CD CE2 H12 109.473 1.50 -QUJ CD CE2 H13 109.473 1.50 -QUJ H11 CE2 H12 109.411 1.50 -QUJ H11 CE2 H13 109.411 1.50 -QUJ H12 CE2 H13 109.411 1.50 -QUJ CD CE1 H14 109.473 1.50 -QUJ CD CE1 H15 109.473 1.50 -QUJ CD CE1 H16 109.473 1.50 -QUJ H14 CE1 H15 109.411 1.50 -QUJ H14 CE1 H16 109.411 1.50 -QUJ H15 CE1 H16 109.411 1.50 +QUJ C3 C2 N 121.546 3.00 +QUJ C3 C2 C7 119.805 1.50 +QUJ N C2 C7 118.650 3.00 +QUJ C4 C3 C2 120.308 1.50 +QUJ C4 C3 H1 119.902 1.50 +QUJ C2 C3 H1 119.789 1.50 +QUJ C3 C4 C5 120.741 1.50 +QUJ C3 C4 H5 119.439 1.50 +QUJ C5 C4 H5 119.820 1.50 +QUJ C4 C5 C6 120.456 1.50 +QUJ C4 C5 H3 119.768 1.50 +QUJ C6 C5 H3 119.776 1.50 +QUJ C5 C6 C7 119.226 1.50 +QUJ C5 C6 C8 123.369 1.50 +QUJ C7 C6 C8 117.405 1.50 +QUJ C6 C8 OB 115.095 1.50 +QUJ C6 C8 C9 119.424 1.50 +QUJ OB C8 C9 125.481 1.50 +QUJ C8 C9 CA 118.004 1.50 +QUJ C8 C9 H4 121.029 1.50 +QUJ CA C9 H4 120.967 1.50 +QUJ N11 CA C9 125.429 1.50 +QUJ N11 CA C 116.500 1.50 +QUJ C9 CA C 118.071 1.50 +QUJ CA C O 117.241 1.50 +QUJ CA C OXT 117.241 1.50 +QUJ O C OXT 125.519 2.17 +QUJ C7 N11 CA 116.706 1.50 +QUJ C2 C7 C6 119.464 1.50 +QUJ C2 C7 N11 117.504 1.50 +QUJ C6 C7 N11 123.032 1.50 +QUJ C2 N H 120.127 3.00 +QUJ C2 N H2 120.127 3.00 +QUJ H N H2 119.747 3.00 +QUJ C8 OB CG 117.870 1.50 +QUJ OB CG CD 107.865 1.50 +QUJ OB CG H8 110.121 1.50 +QUJ OB CG H9 110.121 1.50 +QUJ CD CG H8 109.989 1.50 +QUJ CD CG H9 109.989 1.50 +QUJ H8 CG H9 108.369 1.50 +QUJ CE1 CD CG 110.188 3.00 +QUJ CE1 CD CE2 111.492 2.89 +QUJ CE1 CD H10 108.087 2.58 +QUJ CG CD CE2 110.188 3.00 +QUJ CG CD H10 108.285 2.00 +QUJ CE2 CD H10 108.087 2.58 +QUJ CD CE2 H11 109.441 1.50 +QUJ CD CE2 H12 109.441 1.50 +QUJ CD CE2 H13 109.441 1.50 +QUJ H11 CE2 H12 109.390 1.50 +QUJ H11 CE2 H13 109.390 1.50 +QUJ H12 CE2 H13 109.390 1.50 +QUJ CD CE1 H14 109.441 1.50 +QUJ CD CE1 H15 109.441 1.50 +QUJ CD CE1 H16 109.441 1.50 +QUJ H14 CE1 H15 109.390 1.50 +QUJ H14 CE1 H16 109.390 1.50 +QUJ H15 CE1 H16 109.390 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -176,24 +217,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QUJ const_19 N C2 C3 C4 180.000 10.0 2 -QUJ const_35 N C2 C7 C6 180.000 10.0 2 -QUJ sp2_sp2_1 C3 C2 N H6 180.000 5.0 2 -QUJ const_sp2_sp2_6 C2 C7 N11 C10 180.000 5.0 2 -QUJ sp3_sp3_10 CD CG OB C8 180.000 10.0 3 -QUJ sp3_sp3_16 CE1 CD CG OB 60.000 10.0 3 -QUJ sp3_sp3_22 CE1 CD CE2 H11 180.000 10.0 3 -QUJ sp3_sp3_1 CG CD CE1 H14 180.000 10.0 3 -QUJ const_21 C2 C3 C4 C5 0.000 10.0 2 -QUJ const_25 C3 C4 C5 C6 0.000 10.0 2 -QUJ const_29 C4 C5 C6 C7 0.000 10.0 2 -QUJ const_sp2_sp2_1 C5 C6 C7 C2 0.000 5.0 2 -QUJ const_40 C5 C6 C8 OB 0.000 10.0 2 -QUJ sp2_sp2_5 C6 C8 OB CG 180.000 5.0 2 -QUJ const_15 OB C8 C9 C10 180.000 10.0 2 -QUJ const_11 C C10 C9 C8 180.000 10.0 2 -QUJ const_sp2_sp2_8 C C10 N11 C7 180.000 5.0 2 -QUJ sp2_sp2_8 O C C10 N11 0.000 5.0 2 +QUJ const_0 N C2 C3 C4 180.000 0.0 1 +QUJ const_1 N C2 C7 C6 180.000 0.0 1 +QUJ sp2_sp2_1 C3 C2 N H 180.000 5.0 2 +QUJ const_2 C2 C7 N11 CA 180.000 0.0 1 +QUJ sp2_sp3_1 CD CG OB C8 180.000 20.0 3 +QUJ sp3_sp3_1 CE1 CD CG OB 60.000 10.0 3 +QUJ sp3_sp3_2 CE1 CD CE2 H11 180.000 10.0 3 +QUJ sp3_sp3_3 CG CD CE1 H14 180.000 10.0 3 +QUJ const_3 C2 C3 C4 C5 0.000 0.0 1 +QUJ const_4 C3 C4 C5 C6 0.000 0.0 1 +QUJ const_5 C4 C5 C6 C7 0.000 0.0 1 +QUJ const_6 C5 C6 C7 C2 0.000 0.0 1 +QUJ const_7 C5 C6 C8 OB 0.000 0.0 1 +QUJ sp2_sp2_2 C6 C8 OB CG 180.000 5.0 2 +QUJ const_8 OB C8 C9 CA 180.000 0.0 1 +QUJ const_9 C8 C9 CA C 180.000 0.0 1 +QUJ const_10 C CA N11 C7 180.000 0.0 1 +QUJ sp2_sp2_3 O C CA N11 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -202,55 +244,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QUJ chir_1 CD CG CE1 CE2 both +QUJ chir_1 CD CG CE1 CE2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QUJ plan-1 C 0.020 -QUJ plan-1 C10 0.020 -QUJ plan-1 C2 0.020 -QUJ plan-1 C3 0.020 -QUJ plan-1 C4 0.020 -QUJ plan-1 C5 0.020 -QUJ plan-1 C6 0.020 -QUJ plan-1 C7 0.020 -QUJ plan-1 C8 0.020 -QUJ plan-1 C9 0.020 -QUJ plan-1 H1 0.020 -QUJ plan-1 H2 0.020 -QUJ plan-1 H3 0.020 -QUJ plan-1 H4 0.020 -QUJ plan-1 N 0.020 -QUJ plan-1 N11 0.020 -QUJ plan-1 OB 0.020 -QUJ plan-2 C 0.020 -QUJ plan-2 C10 0.020 -QUJ plan-2 O 0.020 -QUJ plan-2 OXT 0.020 -QUJ plan-3 C2 0.020 -QUJ plan-3 H6 0.020 -QUJ plan-3 H7 0.020 -QUJ plan-3 N 0.020 +QUJ plan-1 C2 0.020 +QUJ plan-1 C3 0.020 +QUJ plan-1 C4 0.020 +QUJ plan-1 C5 0.020 +QUJ plan-1 C6 0.020 +QUJ plan-1 C7 0.020 +QUJ plan-1 C8 0.020 +QUJ plan-1 H1 0.020 +QUJ plan-1 H3 0.020 +QUJ plan-1 H5 0.020 +QUJ plan-1 N 0.020 +QUJ plan-1 N11 0.020 +QUJ plan-2 C 0.020 +QUJ plan-2 C2 0.020 +QUJ plan-2 C5 0.020 +QUJ plan-2 C6 0.020 +QUJ plan-2 C7 0.020 +QUJ plan-2 C8 0.020 +QUJ plan-2 C9 0.020 +QUJ plan-2 CA 0.020 +QUJ plan-2 H4 0.020 +QUJ plan-2 N11 0.020 +QUJ plan-2 OB 0.020 +QUJ plan-3 C 0.020 +QUJ plan-3 CA 0.020 +QUJ plan-3 O 0.020 +QUJ plan-3 OXT 0.020 +QUJ plan-4 C2 0.020 +QUJ plan-4 H 0.020 +QUJ plan-4 H2 0.020 +QUJ 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 +QUJ ring-1 C2 YES +QUJ ring-1 C3 YES +QUJ ring-1 C4 YES +QUJ ring-1 C5 YES +QUJ ring-1 C6 YES +QUJ ring-1 C7 YES +QUJ ring-2 C6 YES +QUJ ring-2 C8 YES +QUJ ring-2 C9 YES +QUJ ring-2 CA YES +QUJ ring-2 N11 YES +QUJ 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 -QUJ InChI InChI 1.03 InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18) -QUJ InChIKey InChI 1.03 UQMUZAYVJKDBFB-UHFFFAOYSA-N -QUJ SMILES_CANONICAL CACTVS 3.385 CC(C)COc1cc(nc2c(N)cccc12)C(O)=O -QUJ SMILES CACTVS 3.385 CC(C)COc1cc(nc2c(N)cccc12)C(O)=O -QUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC(C)COc1cc(nc2c1cccc2N)C(=O)O -QUJ SMILES "OpenEye OEToolkits" 2.0.5 CC(C)COc1cc(nc2c1cccc2N)C(=O)O +QUJ InChI InChI 1.03 "InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)" +QUJ InChIKey InChI 1.03 UQMUZAYVJKDBFB-UHFFFAOYSA-N +QUJ SMILES_CANONICAL CACTVS 3.385 "CC(C)COc1cc(nc2c(N)cccc12)C(O)=O" +QUJ SMILES CACTVS 3.385 "CC(C)COc1cc(nc2c(N)cccc12)C(O)=O" +QUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)COc1cc(nc2c1cccc2N)C(=O)O" +QUJ SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)COc1cc(nc2c1cccc2N)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 -QUJ acedrg 243 "dictionary generator" -QUJ acedrg_database 11 "data source" -QUJ rdkit 2017.03.2 "Chemoinformatics tool" -QUJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QUJ acedrg 314 "dictionary generator" +QUJ acedrg_database 12 "data source" +QUJ rdkit 2023.03.3 "Chemoinformatics tool" +QUJ servalcat 0.4.102 'optimization tool' diff --git a/q/QUK.cif b/q/QUK.cif index f8ef7788a8..f5d3fb6a5c 100644 --- a/q/QUK.cif +++ b/q/QUK.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 -QUK QUK "8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid" NON-POLYMER 33 19 . -# +QUK QUK "8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid" NON-POLYMER 33 19 . + data_comp_QUK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QUK O O O 0 1.067 -3.508 1.739 -QUK C C C 0 1.517 -3.030 0.682 -QUK C10 C CR6 0 1.176 -1.608 0.372 -QUK N11 N NRD6 0 2.210 -0.808 0.197 -QUK C7 C CR66 0 1.966 0.510 -0.089 -QUK C2 C CR6 0 3.076 1.394 -0.283 -QUK N N NH2 0 4.367 0.911 -0.180 -QUK C9 C CR16 0 -0.178 -1.213 0.288 -QUK C8 C CR6 0 -0.444 0.105 0.004 -QUK C6 C CR66 0 0.638 1.020 -0.199 -QUK C5 C CR16 0 0.462 2.399 -0.499 -QUK C4 C CR16 0 1.538 3.221 -0.679 -QUK C3 C CR16 0 2.848 2.723 -0.573 -QUK OB O O2 0 -1.678 0.647 -0.117 -QUK CG C CH2 0 -2.857 -0.102 0.226 -QUK CD C CH2 0 -4.052 0.798 0.070 -QUK CE C CH2 0 -5.365 0.054 0.279 -QUK OXT O OC -1 2.226 -3.640 -0.138 -QUK N1 N NT2 0 -6.539 0.925 0.171 -QUK H1 H H 0 5.047 1.419 -0.378 -QUK H2 H H 0 4.515 0.093 0.084 -QUK H3 H H 0 -0.872 -1.840 0.425 -QUK H4 H H 0 -0.407 2.756 -0.576 -QUK H5 H H 0 1.402 4.136 -0.879 -QUK H6 H H 0 3.581 3.305 -0.700 -QUK H7 H H 0 -2.795 -0.420 1.150 -QUK H8 H H 0 -2.943 -0.878 -0.365 -QUK H9 H H 0 -4.042 1.191 -0.829 -QUK H10 H H 0 -3.988 1.532 0.718 -QUK H11 H H 0 -5.364 -0.362 1.166 -QUK H12 H H 0 -5.442 -0.661 -0.385 -QUK H13 H H 0 -7.284 0.444 0.113 -QUK H15 H H 0 -6.493 1.429 -0.558 +QUK O O1 O O 0 -0.331 4.103 1.479 +QUK C C1 C C 0 -1.337 3.477 1.062 +QUK C10 C2 C CR6 0 -1.214 1.978 0.815 +QUK N11 N1 N NRD6 0 -2.301 1.370 0.375 +QUK C7 C3 C CR66 0 -2.214 0.030 0.147 +QUK CA C4 C CR6 0 -3.385 -0.623 -0.327 +QUK N N2 N NH2 0 -4.525 0.132 -0.526 +QUK C9 C5 C CR16 0 0.021 1.337 1.061 +QUK C8 C6 C CR6 0 0.114 -0.017 0.836 +QUK C6 C7 C CR66 0 -1.031 -0.719 0.359 +QUK C5 C8 C CR16 0 -1.045 -2.107 0.092 +QUK C4 C9 C CR16 0 -2.177 -2.716 -0.363 +QUK C3 C10 C CR16 0 -3.355 -1.982 -0.577 +QUK OB O2 O O 0 1.211 -0.798 1.013 +QUK CG C11 C CH2 0 2.544 -0.455 1.444 +QUK CD C12 C CH2 0 3.352 -0.125 0.201 +QUK CE C13 C CH2 0 3.870 -1.372 -0.529 +QUK OXT O3 O OC -1 -2.448 4.013 0.833 +QUK N1 N3 N N32 0 4.215 -1.135 -1.938 +QUK H H H H 0 -5.269 -0.242 -0.819 +QUK H2 H2 H H 0 -4.520 0.998 -0.361 +QUK H3 H3 H H 0 0.763 1.827 1.377 +QUK H4 H4 H H 0 -0.268 -2.622 0.227 +QUK H5 H5 H H 0 -2.172 -3.645 -0.538 +QUK H6 H6 H H 0 -4.130 -2.418 -0.891 +QUK H7 H7 H H 0 2.948 -1.211 1.929 +QUK H8 H8 H H 0 2.521 0.321 2.046 +QUK H9 H9 H H 0 2.794 0.399 -0.414 +QUK H10 H10 H H 0 4.116 0.437 0.458 +QUK H11 H11 H H 0 3.188 -2.083 -0.511 +QUK H12 H12 H H 0 4.669 -1.715 -0.071 +QUK H13 H13 H H 0 4.433 -1.902 -2.314 +QUK H15 H15 H H 0 4.917 -0.603 -1.992 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QUK O O(CC[6a]O) +QUK C C(C[6a]C[6a]N[6a])(O)2 +QUK C10 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>} +QUK N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>} +QUK C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|O<2>,2|H<1>,3|C<3>} +QUK CA C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHH){1|H<1>,3|C<3>} +QUK N N(C[6a]C[6a,6a]C[6a])(H)2 +QUK C9 C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +QUK C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|N<2>,3|C<3>} +QUK C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>} +QUK C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +QUK C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +QUK C3 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QUK OB O(C[6a]C[6a,6a]C[6a])(CCHH) +QUK CG C(OC[6a])(CCHH)(H)2 +QUK CD C(CHHN)(CHHO)(H)2 +QUK CE C(CCHH)(NHH)(H)2 +QUK OXT O(CC[6a]O) +QUK N1 N(CCHH)(H)2 +QUK H H(NC[6a]H) +QUK H2 H(NC[6a]H) +QUK H3 H(C[6a]C[6a]2) +QUK H4 H(C[6a]C[6a,6a]C[6a]) +QUK H5 H(C[6a]C[6a]2) +QUK H6 H(C[6a]C[6a]2) +QUK H7 H(CCHO) +QUK H8 H(CCHO) +QUK H9 H(CCCH) +QUK H10 H(CCCH) +QUK H11 H(CCHN) +QUK H12 H(CCHN) +QUK H13 H(NCH) +QUK H15 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 -QUK O C DOUBLE n 1.244 0.0200 1.244 0.0200 -QUK C C10 SINGLE n 1.495 0.0200 1.495 0.0200 -QUK C10 C9 DOUBLE y 1.410 0.0111 1.410 0.0111 -QUK C10 N11 SINGLE y 1.317 0.0100 1.317 0.0100 -QUK C9 C8 SINGLE y 1.367 0.0100 1.367 0.0100 -QUK N11 C7 DOUBLE y 1.366 0.0100 1.366 0.0100 -QUK C8 OB SINGLE n 1.347 0.0100 1.347 0.0100 -QUK C8 C6 DOUBLE y 1.423 0.0100 1.423 0.0100 -QUK CD CE SINGLE n 1.523 0.0127 1.523 0.0127 -QUK C7 C6 SINGLE y 1.418 0.0100 1.418 0.0100 -QUK C7 C2 SINGLE y 1.427 0.0100 1.427 0.0100 -QUK OB CG SINGLE n 1.436 0.0100 1.436 0.0100 -QUK CG CD SINGLE n 1.504 0.0100 1.504 0.0100 -QUK C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QUK C6 C5 SINGLE y 1.416 0.0100 1.416 0.0100 -QUK C2 C3 DOUBLE y 1.374 0.0125 1.374 0.0125 -QUK C5 C4 DOUBLE y 1.361 0.0115 1.361 0.0115 -QUK C4 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -QUK C OXT SINGLE n 1.244 0.0200 1.244 0.0200 -QUK CE N1 SINGLE n 1.466 0.0117 1.466 0.0117 -QUK N H1 SINGLE n 1.016 0.0100 0.871 0.0200 -QUK N H2 SINGLE n 1.016 0.0100 0.871 0.0200 -QUK C9 H3 SINGLE n 1.082 0.0130 0.946 0.0120 -QUK C5 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -QUK C4 H5 SINGLE n 1.082 0.0130 0.947 0.0200 -QUK C3 H6 SINGLE n 1.082 0.0130 0.945 0.0196 -QUK CG H7 SINGLE n 1.089 0.0100 0.979 0.0131 -QUK CG H8 SINGLE n 1.089 0.0100 0.979 0.0131 -QUK CD H9 SINGLE n 1.089 0.0100 0.981 0.0122 -QUK CD H10 SINGLE n 1.089 0.0100 0.981 0.0122 -QUK CE H11 SINGLE n 1.089 0.0100 0.979 0.0106 -QUK CE H12 SINGLE n 1.089 0.0100 0.979 0.0106 -QUK N1 H13 SINGLE n 1.036 0.0160 0.888 0.0200 -QUK N1 H15 SINGLE n 1.036 0.0160 0.888 0.0200 +QUK O C DOUBLE n 1.251 0.0186 1.251 0.0186 +QUK C C10 SINGLE n 1.518 0.0100 1.518 0.0100 +QUK C10 C9 DOUBLE y 1.409 0.0116 1.409 0.0116 +QUK C10 N11 SINGLE y 1.321 0.0100 1.321 0.0100 +QUK C9 C8 SINGLE y 1.367 0.0123 1.367 0.0123 +QUK N11 C7 DOUBLE y 1.364 0.0100 1.364 0.0100 +QUK C8 OB SINGLE n 1.350 0.0100 1.350 0.0100 +QUK C8 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +QUK CD CE SINGLE n 1.519 0.0200 1.519 0.0200 +QUK C7 C6 SINGLE y 1.415 0.0100 1.415 0.0100 +QUK C7 CA SINGLE y 1.421 0.0112 1.421 0.0112 +QUK OB CG SINGLE n 1.438 0.0100 1.438 0.0100 +QUK CG CD SINGLE n 1.504 0.0189 1.504 0.0189 +QUK CA N SINGLE n 1.373 0.0200 1.373 0.0200 +QUK C6 C5 SINGLE y 1.411 0.0100 1.411 0.0100 +QUK CA C3 DOUBLE y 1.383 0.0200 1.383 0.0200 +QUK C5 C4 DOUBLE y 1.364 0.0100 1.364 0.0100 +QUK C4 C3 SINGLE y 1.405 0.0111 1.405 0.0111 +QUK C OXT SINGLE n 1.251 0.0186 1.251 0.0186 +QUK CE N1 SINGLE n 1.467 0.0200 1.467 0.0200 +QUK N H SINGLE n 1.013 0.0120 0.881 0.0200 +QUK N H2 SINGLE n 1.013 0.0120 0.881 0.0200 +QUK C9 H3 SINGLE n 1.085 0.0150 0.944 0.0109 +QUK C5 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +QUK C4 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +QUK C3 H6 SINGLE n 1.085 0.0150 0.943 0.0168 +QUK CG H7 SINGLE n 1.092 0.0100 0.983 0.0200 +QUK CG H8 SINGLE n 1.092 0.0100 0.983 0.0200 +QUK CD H9 SINGLE n 1.092 0.0100 0.982 0.0161 +QUK CD H10 SINGLE n 1.092 0.0100 0.982 0.0161 +QUK CE H11 SINGLE n 1.092 0.0100 0.983 0.0200 +QUK CE H12 SINGLE n 1.092 0.0100 0.983 0.0200 +QUK N1 H13 SINGLE n 1.018 0.0520 0.881 0.0200 +QUK N1 H15 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -105,62 +144,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QUK O C C10 117.314 1.50 -QUK O C OXT 125.371 1.50 -QUK C10 C OXT 117.314 1.50 -QUK C C10 C9 119.713 1.50 -QUK C C10 N11 115.007 1.72 -QUK C9 C10 N11 125.280 1.50 -QUK C10 N11 C7 117.768 1.50 -QUK N11 C7 C6 121.466 1.50 -QUK N11 C7 C2 119.203 1.50 -QUK C6 C7 C2 119.331 1.50 -QUK C7 C2 N 119.136 1.79 -QUK C7 C2 C3 119.695 1.50 -QUK N C2 C3 121.169 2.14 -QUK C2 N H1 120.453 1.73 -QUK C2 N H2 120.453 1.73 -QUK H1 N H2 119.094 2.24 -QUK C10 C9 C8 117.665 1.50 -QUK C10 C9 H3 121.166 1.50 -QUK C8 C9 H3 121.169 1.50 -QUK C9 C8 OB 124.771 1.50 -QUK C9 C8 C6 120.145 1.50 -QUK OB C8 C6 115.085 2.31 -QUK C8 C6 C7 117.676 1.50 -QUK C8 C6 C5 123.077 1.50 -QUK C7 C6 C5 119.247 1.50 -QUK C6 C5 C4 120.628 1.50 -QUK C6 C5 H4 119.634 1.50 -QUK C4 C5 H4 119.738 1.50 -QUK C5 C4 C3 120.503 1.50 -QUK C5 C4 H5 119.883 1.50 -QUK C3 C4 H5 119.614 1.50 -QUK C2 C3 C4 120.596 1.50 -QUK C2 C3 H6 119.647 1.50 -QUK C4 C3 H6 119.757 1.50 -QUK C8 OB CG 117.596 1.75 -QUK OB CG CD 108.230 2.17 -QUK OB CG H7 109.896 1.50 -QUK OB CG H8 109.896 1.50 -QUK CD CG H7 110.092 1.50 -QUK CD CG H8 110.092 1.50 -QUK H7 CG H8 108.474 1.50 -QUK CE CD CG 112.303 1.50 -QUK CE CD H9 109.322 1.50 -QUK CE CD H10 109.322 1.50 -QUK CG CD H9 109.121 1.50 -QUK CG CD H10 109.121 1.50 -QUK H9 CD H10 107.717 1.50 -QUK CD CE N1 113.282 2.68 -QUK CD CE H11 109.475 1.50 -QUK CD CE H12 109.475 1.50 -QUK N1 CE H11 108.763 1.50 -QUK N1 CE H12 108.763 1.50 -QUK H11 CE H12 107.806 1.50 -QUK CE N1 H13 110.839 3.00 -QUK CE N1 H15 110.839 3.00 -QUK H13 N1 H15 107.243 3.00 +QUK O C C10 117.241 1.50 +QUK O C OXT 125.519 2.17 +QUK C10 C OXT 117.241 1.50 +QUK C C10 C9 118.071 1.50 +QUK C C10 N11 116.500 1.50 +QUK C9 C10 N11 125.429 1.50 +QUK C10 N11 C7 116.706 1.50 +QUK N11 C7 C6 123.032 1.50 +QUK N11 C7 CA 117.504 1.50 +QUK C6 C7 CA 119.464 1.50 +QUK C7 CA N 118.650 3.00 +QUK C7 CA C3 119.805 1.50 +QUK N CA C3 121.546 3.00 +QUK CA N H 120.127 3.00 +QUK CA N H2 120.127 3.00 +QUK H N H2 119.747 3.00 +QUK C10 C9 C8 118.004 1.50 +QUK C10 C9 H3 120.967 1.50 +QUK C8 C9 H3 121.029 1.50 +QUK C9 C8 OB 125.481 1.50 +QUK C9 C8 C6 119.424 1.50 +QUK OB C8 C6 115.095 1.50 +QUK C8 C6 C7 117.405 1.50 +QUK C8 C6 C5 123.369 1.50 +QUK C7 C6 C5 119.226 1.50 +QUK C6 C5 C4 120.456 1.50 +QUK C6 C5 H4 119.776 1.50 +QUK C4 C5 H4 119.768 1.50 +QUK C5 C4 C3 120.741 1.50 +QUK C5 C4 H5 119.820 1.50 +QUK C3 C4 H5 119.439 1.50 +QUK CA C3 C4 120.308 1.50 +QUK CA C3 H6 119.789 1.50 +QUK C4 C3 H6 119.902 1.50 +QUK C8 OB CG 117.783 2.81 +QUK OB CG CD 106.772 1.52 +QUK OB CG H7 109.832 1.50 +QUK OB CG H8 109.832 1.50 +QUK CD CG H7 109.891 1.50 +QUK CD CG H8 109.891 1.50 +QUK H7 CG H8 108.429 1.50 +QUK CE CD CG 111.378 1.50 +QUK CE CD H9 109.282 1.50 +QUK CE CD H10 109.282 1.50 +QUK CG CD H9 109.167 1.50 +QUK CG CD H10 109.167 1.50 +QUK H9 CD H10 107.742 1.50 +QUK CD CE N1 113.229 3.00 +QUK CD CE H11 109.660 1.50 +QUK CD CE H12 109.660 1.50 +QUK N1 CE H11 108.448 3.00 +QUK N1 CE H12 108.448 3.00 +QUK H11 CE H12 107.705 3.00 +QUK CE N1 H13 109.340 3.00 +QUK CE N1 H15 109.340 3.00 +QUK H13 N1 H15 108.079 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -171,72 +211,99 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QUK const_23 C3 C4 C5 C6 0.000 10.0 2 -QUK const_27 C2 C3 C4 C5 0.000 10.0 2 -QUK sp3_sp3_10 CD CG OB C8 180.000 10.0 3 -QUK sp3_sp3_13 CE CD CG OB 180.000 10.0 3 -QUK sp3_sp3_1 CG CD CE N1 180.000 10.0 3 -QUK sp3_sp3_22 CD CE N1 H13 180.000 10.0 3 -QUK sp2_sp2_1 O C C10 C9 180.000 5.0 2 -QUK const_36 C C10 N11 C7 180.000 10.0 2 -QUK const_sp2_sp2_3 C C10 C9 C8 180.000 5.0 2 -QUK const_17 C6 C7 N11 C10 0.000 10.0 2 -QUK const_40 N C2 C7 N11 0.000 10.0 2 -QUK const_13 C8 C6 C7 N11 0.000 10.0 2 -QUK const_33 N C2 C3 C4 180.000 10.0 2 -QUK sp2_sp2_7 C7 C2 N H1 180.000 5.0 2 -QUK const_sp2_sp2_7 OB C8 C9 C10 180.000 5.0 2 -QUK sp2_sp2_5 C9 C8 OB CG 180.000 5.0 2 -QUK const_10 C7 C6 C8 OB 180.000 10.0 2 -QUK const_20 C4 C5 C6 C8 180.000 10.0 2 +QUK const_0 C3 C4 C5 C6 0.000 0.0 1 +QUK const_1 CA C3 C4 C5 0.000 0.0 1 +QUK sp2_sp3_1 CD CG OB C8 180.000 20.0 3 +QUK sp3_sp3_1 CE CD CG OB 180.000 10.0 3 +QUK sp3_sp3_2 CG CD CE N1 180.000 10.0 3 +QUK sp3_sp3_3 CD CE N1 H13 180.000 10.0 3 +QUK sp2_sp2_1 O C C10 C9 180.000 5.0 2 +QUK const_2 C C10 N11 C7 180.000 0.0 1 +QUK const_3 C C10 C9 C8 180.000 0.0 1 +QUK const_4 C6 C7 N11 C10 0.000 0.0 1 +QUK const_5 N11 C7 CA N 0.000 0.0 1 +QUK const_6 C8 C6 C7 N11 0.000 0.0 1 +QUK const_7 C4 C3 CA N 180.000 0.0 1 +QUK sp2_sp2_2 C7 CA N H 180.000 5.0 2 +QUK const_8 OB C8 C9 C10 180.000 0.0 1 +QUK sp2_sp2_3 C9 C8 OB CG 180.000 5.0 2 +QUK const_9 C7 C6 C8 OB 180.000 0.0 1 +QUK const_10 C4 C5 C6 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 -QUK plan-1 C 0.020 -QUK plan-1 C10 0.020 -QUK plan-1 C2 0.020 -QUK plan-1 C3 0.020 -QUK plan-1 C4 0.020 -QUK plan-1 C5 0.020 -QUK plan-1 C6 0.020 -QUK plan-1 C7 0.020 -QUK plan-1 C8 0.020 -QUK plan-1 C9 0.020 -QUK plan-1 H3 0.020 -QUK plan-1 H4 0.020 -QUK plan-1 H5 0.020 -QUK plan-1 H6 0.020 -QUK plan-1 N 0.020 -QUK plan-1 N11 0.020 -QUK plan-1 OB 0.020 -QUK plan-2 C 0.020 -QUK plan-2 C10 0.020 -QUK plan-2 O 0.020 -QUK plan-2 OXT 0.020 -QUK plan-3 C2 0.020 -QUK plan-3 H1 0.020 -QUK plan-3 H2 0.020 -QUK plan-3 N 0.020 +QUK plan-1 C3 0.020 +QUK plan-1 C4 0.020 +QUK plan-1 C5 0.020 +QUK plan-1 C6 0.020 +QUK plan-1 C7 0.020 +QUK plan-1 C8 0.020 +QUK plan-1 CA 0.020 +QUK plan-1 H4 0.020 +QUK plan-1 H5 0.020 +QUK plan-1 H6 0.020 +QUK plan-1 N 0.020 +QUK plan-1 N11 0.020 +QUK plan-2 C 0.020 +QUK plan-2 C10 0.020 +QUK plan-2 C5 0.020 +QUK plan-2 C6 0.020 +QUK plan-2 C7 0.020 +QUK plan-2 C8 0.020 +QUK plan-2 C9 0.020 +QUK plan-2 CA 0.020 +QUK plan-2 H3 0.020 +QUK plan-2 N11 0.020 +QUK plan-2 OB 0.020 +QUK plan-3 C 0.020 +QUK plan-3 C10 0.020 +QUK plan-3 O 0.020 +QUK plan-3 OXT 0.020 +QUK plan-4 CA 0.020 +QUK plan-4 H 0.020 +QUK plan-4 H2 0.020 +QUK 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 +QUK ring-1 C7 YES +QUK ring-1 CA YES +QUK ring-1 C6 YES +QUK ring-1 C5 YES +QUK ring-1 C4 YES +QUK ring-1 C3 YES +QUK ring-2 C10 YES +QUK ring-2 N11 YES +QUK ring-2 C7 YES +QUK ring-2 C9 YES +QUK ring-2 C8 YES +QUK 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 -QUK InChI InChI 1.03 InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18) -QUK InChIKey InChI 1.03 QGMHWPPZJKLYHR-UHFFFAOYSA-N -QUK SMILES_CANONICAL CACTVS 3.385 NCCCOc1cc(nc2c(N)cccc12)C(O)=O -QUK SMILES CACTVS 3.385 NCCCOc1cc(nc2c(N)cccc12)C(O)=O -QUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN -QUK SMILES "OpenEye OEToolkits" 2.0.5 c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN +QUK InChI InChI 1.03 "InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)" +QUK InChIKey InChI 1.03 QGMHWPPZJKLYHR-UHFFFAOYSA-N +QUK SMILES_CANONICAL CACTVS 3.385 "NCCCOc1cc(nc2c(N)cccc12)C(O)=O" +QUK SMILES CACTVS 3.385 "NCCCOc1cc(nc2c(N)cccc12)C(O)=O" +QUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN" +QUK SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QUK acedrg 243 "dictionary generator" -QUK acedrg_database 11 "data source" -QUK rdkit 2017.03.2 "Chemoinformatics tool" -QUK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QUK acedrg 314 "dictionary generator" +QUK acedrg_database 12 "data source" +QUK rdkit 2023.03.3 "Chemoinformatics tool" +QUK servalcat 0.4.102 'optimization tool' diff --git a/q/QVS.cif b/q/QVS.cif index ecb0cae148..9646c8d1c4 100644 --- a/q/QVS.cif +++ b/q/QVS.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 -QVS QVS "8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid" NON-POLYMER 22 15 . -# +QVS QVS "8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid" NON-POLYMER 22 15 . + data_comp_QVS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QVS OB O OH1 0 -35.165 -1.386 -29.832 -QVS C8 C CR6 0 -35.796 -0.605 -28.891 -QVS C9 C CR16 0 -35.339 0.658 -28.632 -QVS C10 C CR6 0 -36.023 1.419 -27.657 -QVS C C C 0 -35.563 2.810 -27.335 -QVS O O O 0 -34.342 2.981 -27.149 -QVS N11 N NRD6 0 -37.073 0.998 -26.975 -QVS C7 C CR66 0 -37.544 -0.265 -27.224 -QVS C6 C CR66 0 -36.928 -1.116 -28.188 -QVS C5 C CR16 0 -37.463 -2.415 -28.399 -QVS C4 C CR16 0 -38.549 -2.846 -27.693 -QVS C3 C CR16 0 -39.163 -2.014 -26.741 -QVS C2 C CR6 0 -38.683 -0.744 -26.498 -QVS N N NH2 0 -39.292 0.070 -25.560 -QVS OXT O OC -1 -36.431 3.701 -27.278 -QVS H1 H H 0 -35.606 -1.690 -30.505 -QVS H2 H H 0 -34.590 1.004 -29.093 -QVS H4 H H 0 -37.064 -2.988 -29.034 -QVS H5 H H 0 -38.894 -3.715 -27.845 -QVS H6 H H 0 -39.914 -2.327 -26.261 -QVS H7 H H 0 -39.983 -0.214 -25.111 -QVS H8 H H 0 -38.991 0.873 -25.408 +QVS OB O1 O OH1 0 0.896 2.968 0.740 +QVS C8 C1 C CR6 0 0.860 1.627 0.507 +QVS C9 C2 C CR16 0 2.003 0.892 0.707 +QVS CA CA C CR6 0 1.954 -0.498 0.463 +QVS C C4 C C 0 3.209 -1.337 0.677 +QVS O O2 O O 0 3.128 -2.568 0.450 +QVS N11 N1 N NRD6 0 0.879 -1.150 0.052 +QVS C7 C5 C CR66 0 -0.263 -0.430 -0.151 +QVS C6 C6 C CR66 0 -0.350 0.969 0.057 +QVS C5 C7 C CR16 0 -1.588 1.610 -0.186 +QVS C4 C8 C CR16 0 -2.673 0.901 -0.609 +QVS C3 C9 C CR16 0 -2.593 -0.485 -0.817 +QVS C2 C10 C CR6 0 -1.406 -1.152 -0.593 +QVS N N2 N NH2 0 -1.288 -2.515 -0.786 +QVS OXT OXT O OC -1 4.255 -0.763 1.068 +QVS H1 H1 H H 0 0.177 3.405 0.610 +QVS H3 H3 H H 0 2.793 1.316 1.001 +QVS H4 H4 H H 0 -1.670 2.536 -0.055 +QVS H5 H5 H H 0 -3.492 1.346 -0.766 +QVS H6 H6 H H 0 -3.352 -0.962 -1.110 +QVS H H H H 0 -1.978 -2.994 -1.060 +QVS H2 H2 H H 0 -0.520 -2.922 -0.637 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QVS OB O(C[6a]C[6a,6a]C[6a])(H) +QVS C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OH){1|H<1>,1|N<2>,3|C<3>} +QVS C9 C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +QVS CA C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>} +QVS C C(C[6a]C[6a]N[6a])(O)2 +QVS O O(CC[6a]O) +QVS N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>} +QVS C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|O<2>,2|H<1>,3|C<3>} +QVS C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>} +QVS C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +QVS C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +QVS C3 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QVS C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHH){1|H<1>,3|C<3>} +QVS N N(C[6a]C[6a,6a]C[6a])(H)2 +QVS OXT O(CC[6a]O) +QVS H1 H(OC[6a]) +QVS H3 H(C[6a]C[6a]2) +QVS H4 H(C[6a]C[6a,6a]C[6a]) +QVS H5 H(C[6a]C[6a]2) +QVS H6 H(C[6a]C[6a]2) +QVS H H(NC[6a]H) +QVS H2 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 -QVS OB C8 SINGLE n 1.374 0.0155 1.374 0.0155 -QVS C8 C9 DOUBLE y 1.365 0.0100 1.365 0.0100 -QVS C8 C6 SINGLE y 1.422 0.0100 1.422 0.0100 -QVS C6 C5 DOUBLE y 1.416 0.0100 1.416 0.0100 -QVS C5 C4 SINGLE y 1.361 0.0115 1.361 0.0115 -QVS C9 C10 SINGLE y 1.410 0.0111 1.410 0.0111 -QVS C7 C6 SINGLE y 1.418 0.0100 1.418 0.0100 -QVS C4 C3 DOUBLE y 1.403 0.0100 1.403 0.0100 -QVS C10 N11 DOUBLE y 1.317 0.0100 1.317 0.0100 -QVS C10 C SINGLE n 1.495 0.0200 1.495 0.0200 -QVS N11 C7 SINGLE y 1.366 0.0100 1.366 0.0100 -QVS C7 C2 DOUBLE y 1.427 0.0100 1.427 0.0100 -QVS C3 C2 SINGLE y 1.374 0.0125 1.374 0.0125 -QVS C O DOUBLE n 1.244 0.0200 1.244 0.0200 -QVS C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QVS C OXT SINGLE n 1.244 0.0200 1.244 0.0200 -QVS OB H1 SINGLE n 0.966 0.0059 0.861 0.0200 -QVS C9 H2 SINGLE n 1.082 0.0130 0.946 0.0120 -QVS C5 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -QVS C4 H5 SINGLE n 1.082 0.0130 0.947 0.0200 -QVS C3 H6 SINGLE n 1.082 0.0130 0.945 0.0196 -QVS N H7 SINGLE n 1.016 0.0100 0.871 0.0200 -QVS N H8 SINGLE n 1.016 0.0100 0.871 0.0200 +QVS OB C8 SINGLE n 1.356 0.0104 1.356 0.0104 +QVS C8 C9 DOUBLE y 1.374 0.0100 1.374 0.0100 +QVS C8 C6 SINGLE y 1.435 0.0145 1.435 0.0145 +QVS C6 C5 DOUBLE y 1.411 0.0100 1.411 0.0100 +QVS C5 C4 SINGLE y 1.364 0.0100 1.364 0.0100 +QVS C9 CA SINGLE y 1.409 0.0116 1.409 0.0116 +QVS C7 C6 SINGLE y 1.415 0.0100 1.415 0.0100 +QVS C4 C3 DOUBLE y 1.405 0.0111 1.405 0.0111 +QVS CA N11 DOUBLE y 1.321 0.0100 1.321 0.0100 +QVS CA C SINGLE n 1.518 0.0100 1.518 0.0100 +QVS N11 C7 SINGLE y 1.364 0.0100 1.364 0.0100 +QVS C7 C2 DOUBLE y 1.421 0.0112 1.421 0.0112 +QVS C3 C2 SINGLE y 1.383 0.0200 1.383 0.0200 +QVS C O DOUBLE n 1.251 0.0186 1.251 0.0186 +QVS C2 N SINGLE n 1.373 0.0200 1.373 0.0200 +QVS C OXT SINGLE n 1.251 0.0186 1.251 0.0186 +QVS OB H1 SINGLE n 0.966 0.0059 0.860 0.0200 +QVS C9 H3 SINGLE n 1.085 0.0150 0.944 0.0109 +QVS C5 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +QVS C4 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +QVS C3 H6 SINGLE n 1.085 0.0150 0.943 0.0168 +QVS N H SINGLE n 1.013 0.0120 0.881 0.0200 +QVS N H2 SINGLE n 1.013 0.0120 0.881 0.0200 + 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 -QVS C8 OB H1 120.000 3.00 -QVS OB C8 C9 121.584 3.00 -QVS OB C8 C6 118.348 2.50 -QVS C9 C8 C6 120.069 1.50 -QVS C8 C9 C10 118.045 1.50 -QVS C8 C9 H2 120.522 1.50 -QVS C10 C9 H2 121.433 1.50 -QVS C9 C10 N11 125.204 1.50 -QVS C9 C10 C 119.751 1.50 -QVS N11 C10 C 115.045 1.72 -QVS C10 C O 117.314 1.50 -QVS C10 C OXT 117.314 1.50 -QVS O C OXT 125.371 1.50 -QVS C10 N11 C7 117.692 1.50 -QVS C6 C7 N11 121.390 1.50 -QVS C6 C7 C2 119.331 1.50 -QVS N11 C7 C2 119.279 1.50 -QVS C8 C6 C5 123.153 1.50 -QVS C8 C6 C7 117.600 1.50 -QVS C5 C6 C7 119.247 1.50 -QVS C6 C5 C4 120.628 1.50 -QVS C6 C5 H4 119.634 1.50 -QVS C4 C5 H4 119.738 1.50 -QVS C5 C4 C3 120.503 1.50 -QVS C5 C4 H5 119.883 1.50 -QVS C3 C4 H5 119.614 1.50 -QVS C4 C3 C2 120.596 1.50 -QVS C4 C3 H6 119.757 1.50 -QVS C2 C3 H6 119.647 1.50 -QVS C7 C2 C3 119.695 1.50 -QVS C7 C2 N 119.136 1.79 -QVS C3 C2 N 121.169 2.14 -QVS C2 N H7 120.453 1.73 -QVS C2 N H8 120.453 1.73 -QVS H7 N H8 119.094 2.24 +QVS C8 OB H1 108.484 3.00 +QVS OB C8 C9 122.474 3.00 +QVS OB C8 C6 117.539 1.50 +QVS C9 C8 C6 119.987 1.50 +QVS C8 C9 CA 118.060 1.50 +QVS C8 C9 H3 120.515 1.50 +QVS CA C9 H3 121.426 1.50 +QVS C9 CA N11 125.141 1.50 +QVS C9 CA C 118.215 1.50 +QVS N11 CA C 116.644 1.50 +QVS CA C O 117.241 1.50 +QVS CA C OXT 117.241 1.50 +QVS O C OXT 125.519 2.17 +QVS CA N11 C7 116.417 1.50 +QVS C6 C7 N11 122.743 1.50 +QVS C6 C7 C2 119.464 1.50 +QVS N11 C7 C2 117.792 1.50 +QVS C8 C6 C5 123.123 1.94 +QVS C8 C6 C7 117.651 1.50 +QVS C5 C6 C7 119.226 1.50 +QVS C6 C5 C4 120.456 1.50 +QVS C6 C5 H4 119.776 1.50 +QVS C4 C5 H4 119.768 1.50 +QVS C5 C4 C3 120.741 1.50 +QVS C5 C4 H5 119.820 1.50 +QVS C3 C4 H5 119.439 1.50 +QVS C4 C3 C2 120.308 1.50 +QVS C4 C3 H6 119.902 1.50 +QVS C2 C3 H6 119.789 1.50 +QVS C7 C2 C3 119.805 1.50 +QVS C7 C2 N 118.650 3.00 +QVS C3 C2 N 121.546 3.00 +QVS C2 N H 120.127 3.00 +QVS C2 N H2 120.127 3.00 +QVS H N H2 119.747 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -128,68 +157,95 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QVS sp2_sp2_1 C9 C8 OB H1 180.000 5.0 2 -QVS const_25 C2 C3 C4 C5 0.000 10.0 2 -QVS const_31 N C2 C3 C4 180.000 10.0 2 -QVS sp2_sp2_7 C7 C2 N H7 180.000 5.0 2 -QVS const_sp2_sp2_3 OB C8 C9 C10 180.000 5.0 2 -QVS const_36 C5 C6 C8 OB 0.000 10.0 2 -QVS const_sp2_sp2_7 C C10 C9 C8 180.000 5.0 2 -QVS sp2_sp2_3 O C C10 C9 180.000 5.0 2 -QVS const_10 C C10 N11 C7 180.000 10.0 2 -QVS const_11 C6 C7 N11 C10 0.000 10.0 2 -QVS const_39 N C2 C7 C6 180.000 10.0 2 -QVS const_13 C8 C6 C7 N11 0.000 10.0 2 -QVS const_18 C4 C5 C6 C8 180.000 10.0 2 -QVS const_21 C3 C4 C5 C6 0.000 10.0 2 +QVS sp2_sp2_1 C9 C8 OB H1 180.000 5.0 2 +QVS const_0 C2 C3 C4 C5 0.000 0.0 1 +QVS const_1 N C2 C3 C4 180.000 0.0 1 +QVS sp2_sp2_2 C7 C2 N H 180.000 5.0 2 +QVS const_2 OB C8 C9 CA 180.000 0.0 1 +QVS const_3 C5 C6 C8 OB 0.000 0.0 1 +QVS const_4 C8 C9 CA C 180.000 0.0 1 +QVS sp2_sp2_3 O C CA C9 180.000 5.0 2 +QVS const_5 C CA N11 C7 180.000 0.0 1 +QVS const_6 C6 C7 N11 CA 0.000 0.0 1 +QVS const_7 N C2 C7 C6 180.000 0.0 1 +QVS const_8 C8 C6 C7 N11 0.000 0.0 1 +QVS const_9 C4 C5 C6 C8 180.000 0.0 1 +QVS const_10 C3 C4 C5 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 -QVS plan-1 C 0.020 -QVS plan-1 C10 0.020 -QVS plan-1 C2 0.020 -QVS plan-1 C3 0.020 -QVS plan-1 C4 0.020 -QVS plan-1 C5 0.020 -QVS plan-1 C6 0.020 -QVS plan-1 C7 0.020 -QVS plan-1 C8 0.020 -QVS plan-1 C9 0.020 -QVS plan-1 H2 0.020 -QVS plan-1 H4 0.020 -QVS plan-1 H5 0.020 -QVS plan-1 H6 0.020 -QVS plan-1 N 0.020 -QVS plan-1 N11 0.020 -QVS plan-1 OB 0.020 -QVS plan-2 C 0.020 -QVS plan-2 C10 0.020 -QVS plan-2 O 0.020 -QVS plan-2 OXT 0.020 -QVS plan-3 C2 0.020 -QVS plan-3 H7 0.020 -QVS plan-3 H8 0.020 -QVS plan-3 N 0.020 +QVS plan-1 C2 0.020 +QVS plan-1 C3 0.020 +QVS plan-1 C4 0.020 +QVS plan-1 C5 0.020 +QVS plan-1 C6 0.020 +QVS plan-1 C7 0.020 +QVS plan-1 C8 0.020 +QVS plan-1 H4 0.020 +QVS plan-1 H5 0.020 +QVS plan-1 H6 0.020 +QVS plan-1 N 0.020 +QVS plan-1 N11 0.020 +QVS plan-2 C 0.020 +QVS plan-2 C2 0.020 +QVS plan-2 C5 0.020 +QVS plan-2 C6 0.020 +QVS plan-2 C7 0.020 +QVS plan-2 C8 0.020 +QVS plan-2 C9 0.020 +QVS plan-2 CA 0.020 +QVS plan-2 H3 0.020 +QVS plan-2 N11 0.020 +QVS plan-2 OB 0.020 +QVS plan-3 C 0.020 +QVS plan-3 CA 0.020 +QVS plan-3 O 0.020 +QVS plan-3 OXT 0.020 +QVS plan-4 C2 0.020 +QVS plan-4 H 0.020 +QVS plan-4 H2 0.020 +QVS 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 +QVS ring-1 C7 YES +QVS ring-1 C6 YES +QVS ring-1 C5 YES +QVS ring-1 C4 YES +QVS ring-1 C3 YES +QVS ring-1 C2 YES +QVS ring-2 C8 YES +QVS ring-2 C9 YES +QVS ring-2 CA YES +QVS ring-2 N11 YES +QVS ring-2 C7 YES +QVS 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 -QVS InChI InChI 1.03 InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15) -QVS InChIKey InChI 1.03 KZBXAHDVCSOKJO-UHFFFAOYSA-N -QVS SMILES_CANONICAL CACTVS 3.385 Nc1cccc2c(O)cc(nc12)C(O)=O -QVS SMILES CACTVS 3.385 Nc1cccc2c(O)cc(nc12)C(O)=O -QVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc2c(cc(nc2c(c1)N)C(=O)O)O -QVS SMILES "OpenEye OEToolkits" 2.0.5 c1cc2c(cc(nc2c(c1)N)C(=O)O)O +QVS InChI InChI 1.03 "InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)" +QVS InChIKey InChI 1.03 KZBXAHDVCSOKJO-UHFFFAOYSA-N +QVS SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(O)cc(nc12)C(O)=O" +QVS SMILES CACTVS 3.385 "Nc1cccc2c(O)cc(nc12)C(O)=O" +QVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)O" +QVS SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)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 -QVS acedrg 243 "dictionary generator" -QVS acedrg_database 11 "data source" -QVS rdkit 2017.03.2 "Chemoinformatics tool" -QVS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QVS acedrg 314 "dictionary generator" +QVS acedrg_database 12 "data source" +QVS rdkit 2023.03.3 "Chemoinformatics tool" +QVS servalcat 0.4.102 'optimization tool' diff --git a/q/QZS.cif b/q/QZS.cif deleted file mode 100644 index 94bc5a6cc8..0000000000 --- a/q/QZS.cif +++ /dev/null @@ -1,485 +0,0 @@ -# -data_comp_list -loop_ -_chem_comp.id -_chem_comp.three_letter_code -_chem_comp.name -_chem_comp.group -_chem_comp.number_atoms_all -_chem_comp.number_atoms_nh -_chem_comp.desc_level -QZS QZS ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide NON-POLYMER 76 45 . -# -data_comp_QZS -# -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.type_energy -_chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -QZS C39 C CR16 0 4.454 -4.049 6.036 -QZS C40 C CR16 0 3.697 -3.067 5.417 -QZS C41 C CR6 0 3.473 -3.131 4.048 -QZS S44 S S3 0 2.510 -1.878 3.256 -QZS O47 O O 0 2.854 -1.872 1.865 -QZS O45 O O 0 2.671 -0.668 4.007 -QZS N46 N NT2 0 0.965 -2.291 3.356 -QZS C42 C CR16 0 4.000 -4.179 3.304 -QZS C43 C CR16 0 4.752 -5.157 3.934 -QZS C38 C CR6 0 4.982 -5.113 5.307 -QZS C36 C C 0 5.817 -6.184 5.955 -QZS O37 O O 0 6.804 -6.634 5.371 -QZS N35 N NH1 0 5.484 -6.565 7.196 -QZS C34 C CH2 0 6.366 -7.379 8.029 -QZS C32 C CR6 0 7.622 -6.644 8.417 -QZS C33 C CR16 0 8.849 -7.013 7.867 -QZS C31 C CR16 0 7.570 -5.571 9.304 -QZS C30 C CR16 0 8.728 -4.890 9.643 -QZS C29 C CR16 0 9.949 -5.261 9.103 -QZS C28 C CR6 0 10.011 -6.333 8.214 -QZS O27 O O2 0 11.186 -6.754 7.628 -QZS C27 C CH2 0 12.405 -6.729 8.384 -QZS C26 C CH2 0 13.442 -7.565 7.664 -QZS C25 C CH2 0 13.474 -8.999 8.147 -QZS N24 N NR5 0 12.220 -9.710 7.878 -QZS C20 C CR15 0 11.143 -9.869 8.673 -QZS N23 N NRD5 0 12.026 -10.318 6.693 -QZS N22 N NRD5 0 10.829 -10.865 6.734 -QZS C21 C CR5 0 10.260 -10.608 7.940 -QZS C50 C CH2 0 8.891 -11.102 8.284 -QZS C51 C CH2 0 8.765 -11.513 9.733 -QZS OB O O2 0 8.343 -10.358 10.498 -QZS C8 C CR6 0 8.301 -10.419 11.848 -QZS C9 C CR16 0 7.980 -11.543 12.570 -QZS C10 C CR6 0 7.960 -11.469 13.980 -QZS C C C1 0 7.631 -12.645 14.820 -QZS O O O 0 7.038 -13.623 14.420 -QZS N11 N NRD6 0 8.229 -10.359 14.652 -QZS C7 C CR66 0 8.545 -9.221 13.959 -QZS C6 C CR66 0 8.592 -9.198 12.535 -QZS C5 C CR16 0 8.927 -7.980 11.882 -QZS C4 C CR16 0 9.199 -6.852 12.604 -QZS C3 C CR16 0 9.155 -6.869 14.009 -QZS C2 C CR6 0 8.835 -8.024 14.691 -QZS N N NH2 0 8.793 -8.034 16.071 -QZS H1 H H 0 4.601 -3.999 6.964 -QZS H2 H H 0 3.341 -2.361 5.921 -QZS H3 H H 0 0.840 -3.151 3.334 -QZS H4 H H 0 0.452 -1.818 2.838 -QZS H5 H H 0 3.848 -4.226 2.381 -QZS H6 H H 0 5.107 -5.863 3.423 -QZS H7 H H 0 4.702 -6.342 7.521 -QZS H8 H H 0 6.603 -8.198 7.545 -QZS H9 H H 0 5.886 -7.641 8.842 -QZS H10 H H 0 8.894 -7.736 7.259 -QZS H11 H H 0 6.743 -5.310 9.677 -QZS H12 H H 0 8.687 -4.170 10.248 -QZS H13 H H 0 10.731 -4.792 9.341 -QZS H14 H H 0 12.248 -7.084 9.283 -QZS H15 H H 0 12.721 -5.806 8.469 -QZS H16 H H 0 14.333 -7.164 7.802 -QZS H17 H H 0 13.255 -7.558 6.696 -QZS H18 H H 0 13.644 -9.011 9.110 -QZS H19 H H 0 14.207 -9.471 7.704 -QZS H20 H H 0 11.026 -9.541 9.552 -QZS H21 H H 0 8.679 -11.872 7.712 -QZS H22 H H 0 8.238 -10.395 8.087 -QZS H23 H H 0 9.623 -11.848 10.068 -QZS H24 H H 0 8.101 -12.230 9.812 -QZS H25 H H 0 7.779 -12.360 12.139 -QZS H26 H H 0 7.906 -12.622 15.728 -QZS H27 H H 0 8.963 -7.945 10.941 -QZS H28 H H 0 9.422 -6.050 12.156 -QZS H29 H H 0 9.347 -6.080 14.493 -QZS H30 H H 0 8.903 -8.777 16.512 -QZS H31 H H 0 8.656 -7.296 16.514 -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -QZS S44 O47 DOUBLE n 1.433 0.0100 1.433 0.0100 -QZS S44 N46 SINGLE n 1.603 0.0110 1.603 0.0110 -QZS C42 C43 DOUBLE y 1.382 0.0100 1.382 0.0100 -QZS C41 C42 SINGLE y 1.384 0.0100 1.384 0.0100 -QZS C43 C38 SINGLE y 1.389 0.0100 1.389 0.0100 -QZS C41 S44 SINGLE n 1.766 0.0100 1.766 0.0100 -QZS S44 O45 DOUBLE n 1.433 0.0100 1.433 0.0100 -QZS C40 C41 DOUBLE y 1.384 0.0100 1.384 0.0100 -QZS C36 O37 DOUBLE n 1.230 0.0114 1.230 0.0114 -QZS C38 C36 SINGLE n 1.502 0.0100 1.502 0.0100 -QZS C39 C38 DOUBLE y 1.389 0.0100 1.389 0.0100 -QZS C36 N35 SINGLE n 1.334 0.0100 1.334 0.0100 -QZS C39 C40 SINGLE y 1.382 0.0100 1.382 0.0100 -QZS N35 C34 SINGLE n 1.458 0.0100 1.458 0.0100 -QZS C34 C32 SINGLE n 1.504 0.0100 1.504 0.0100 -QZS C32 C33 DOUBLE y 1.390 0.0100 1.390 0.0100 -QZS C33 C28 SINGLE y 1.386 0.0100 1.386 0.0100 -QZS O27 C27 SINGLE n 1.432 0.0101 1.432 0.0101 -QZS C28 O27 SINGLE n 1.375 0.0105 1.375 0.0105 -QZS C32 C31 SINGLE y 1.391 0.0100 1.391 0.0100 -QZS C27 C26 SINGLE n 1.512 0.0100 1.512 0.0100 -QZS C26 C25 SINGLE n 1.513 0.0118 1.513 0.0118 -QZS C29 C28 DOUBLE y 1.386 0.0109 1.386 0.0109 -QZS N23 N22 DOUBLE y 1.317 0.0100 1.317 0.0100 -QZS N24 N23 SINGLE y 1.346 0.0100 1.346 0.0100 -QZS N22 C21 SINGLE y 1.357 0.0100 1.357 0.0100 -QZS C31 C30 DOUBLE y 1.382 0.0119 1.382 0.0119 -QZS C25 N24 SINGLE n 1.467 0.0100 1.467 0.0100 -QZS N24 C20 SINGLE y 1.349 0.0100 1.349 0.0100 -QZS C30 C29 SINGLE y 1.382 0.0111 1.382 0.0111 -QZS C20 C21 DOUBLE y 1.365 0.0100 1.365 0.0100 -QZS C21 C50 SINGLE n 1.495 0.0100 1.495 0.0100 -QZS C50 C51 SINGLE n 1.504 0.0200 1.504 0.0200 -QZS C51 OB SINGLE n 1.443 0.0124 1.443 0.0124 -QZS OB C8 SINGLE n 1.347 0.0100 1.347 0.0100 -QZS C5 C4 SINGLE y 1.361 0.0115 1.361 0.0115 -QZS C6 C5 DOUBLE y 1.416 0.0100 1.416 0.0100 -QZS C8 C6 SINGLE y 1.423 0.0100 1.423 0.0100 -QZS C8 C9 DOUBLE y 1.367 0.0100 1.367 0.0100 -QZS C4 C3 DOUBLE y 1.403 0.0100 1.403 0.0100 -QZS C7 C6 SINGLE y 1.418 0.0100 1.418 0.0100 -QZS C9 C10 SINGLE y 1.408 0.0108 1.408 0.0108 -QZS C3 C2 SINGLE y 1.374 0.0125 1.374 0.0125 -QZS C7 C2 DOUBLE y 1.427 0.0100 1.427 0.0100 -QZS N11 C7 SINGLE y 1.366 0.0100 1.366 0.0100 -QZS C10 N11 DOUBLE y 1.321 0.0102 1.321 0.0102 -QZS C10 C SINGLE n 1.481 0.0100 1.481 0.0100 -QZS C O DOUBLE n 1.211 0.0153 1.211 0.0153 -QZS C2 N SINGLE n 1.376 0.0200 1.376 0.0200 -QZS C39 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -QZS C40 H2 SINGLE n 1.082 0.0130 0.937 0.0111 -QZS N46 H3 SINGLE n 1.036 0.0160 0.869 0.0200 -QZS N46 H4 SINGLE n 1.036 0.0160 0.869 0.0200 -QZS C42 H5 SINGLE n 1.082 0.0130 0.937 0.0111 -QZS C43 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -QZS N35 H7 SINGLE n 1.016 0.0100 0.875 0.0200 -QZS C34 H8 SINGLE n 1.089 0.0100 0.980 0.0169 -QZS C34 H9 SINGLE n 1.089 0.0100 0.980 0.0169 -QZS C33 H10 SINGLE n 1.082 0.0130 0.945 0.0164 -QZS C31 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -QZS C30 H12 SINGLE n 1.082 0.0130 0.941 0.0152 -QZS C29 H13 SINGLE n 1.082 0.0130 0.942 0.0163 -QZS C27 H14 SINGLE n 1.089 0.0100 0.979 0.0131 -QZS C27 H15 SINGLE n 1.089 0.0100 0.979 0.0131 -QZS C26 H16 SINGLE n 1.089 0.0100 0.986 0.0100 -QZS C26 H17 SINGLE n 1.089 0.0100 0.986 0.0100 -QZS C25 H18 SINGLE n 1.089 0.0100 0.978 0.0180 -QZS C25 H19 SINGLE n 1.089 0.0100 0.978 0.0180 -QZS C20 H20 SINGLE n 1.082 0.0130 0.945 0.0191 -QZS C50 H21 SINGLE n 1.089 0.0100 0.982 0.0147 -QZS C50 H22 SINGLE n 1.089 0.0100 0.982 0.0147 -QZS C51 H23 SINGLE n 1.089 0.0100 0.980 0.0143 -QZS C51 H24 SINGLE n 1.089 0.0100 0.980 0.0143 -QZS C9 H25 SINGLE n 1.082 0.0130 0.946 0.0120 -QZS C H26 SINGLE n 1.082 0.0130 0.949 0.0200 -QZS C5 H27 SINGLE n 1.082 0.0130 0.944 0.0200 -QZS C4 H28 SINGLE n 1.082 0.0130 0.947 0.0200 -QZS C3 H29 SINGLE n 1.082 0.0130 0.945 0.0196 -QZS N H30 SINGLE n 1.016 0.0100 0.871 0.0200 -QZS N H31 SINGLE n 1.016 0.0100 0.871 0.0200 -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -QZS C38 C39 C40 120.778 1.50 -QZS C38 C39 H1 119.849 1.50 -QZS C40 C39 H1 119.373 1.50 -QZS C41 C40 C39 119.499 1.50 -QZS C41 C40 H2 120.203 1.50 -QZS C39 C40 H2 120.298 1.50 -QZS C42 C41 S44 119.784 1.50 -QZS C42 C41 C40 120.433 1.50 -QZS S44 C41 C40 119.784 1.50 -QZS O47 S44 N46 107.154 1.50 -QZS O47 S44 C41 107.472 1.50 -QZS O47 S44 O45 118.954 1.50 -QZS N46 S44 C41 108.480 1.50 -QZS N46 S44 O45 107.154 1.50 -QZS C41 S44 O45 107.472 1.50 -QZS S44 N46 H3 113.070 3.00 -QZS S44 N46 H4 113.070 3.00 -QZS H3 N46 H4 115.993 3.00 -QZS C43 C42 C41 119.499 1.50 -QZS C43 C42 H5 120.298 1.50 -QZS C41 C42 H5 120.203 1.50 -QZS C42 C43 C38 120.778 1.50 -QZS C42 C43 H6 119.373 1.50 -QZS C38 C43 H6 119.849 1.50 -QZS C43 C38 C36 120.493 2.80 -QZS C43 C38 C39 119.014 1.50 -QZS C36 C38 C39 120.493 2.80 -QZS O37 C36 C38 120.965 1.50 -QZS O37 C36 N35 122.313 1.50 -QZS C38 C36 N35 116.722 1.50 -QZS C36 N35 C34 121.850 1.50 -QZS C36 N35 H7 119.513 1.50 -QZS C34 N35 H7 118.637 1.50 -QZS N35 C34 C32 112.551 1.55 -QZS N35 C34 H8 109.133 1.50 -QZS N35 C34 H9 109.133 1.50 -QZS C32 C34 H8 109.073 1.50 -QZS C32 C34 H9 109.073 1.50 -QZS H8 C34 H9 107.860 1.50 -QZS C34 C32 C33 119.826 1.50 -QZS C34 C32 C31 120.800 1.50 -QZS C33 C32 C31 119.375 1.50 -QZS C32 C33 C28 120.285 1.50 -QZS C32 C33 H10 119.874 1.50 -QZS C28 C33 H10 119.841 1.50 -QZS C32 C31 C30 120.410 1.50 -QZS C32 C31 H11 119.759 1.50 -QZS C30 C31 H11 119.832 1.50 -QZS C31 C30 C29 120.471 1.50 -QZS C31 C30 H12 119.907 1.50 -QZS C29 C30 H12 119.629 1.50 -QZS C28 C29 C30 119.321 1.50 -QZS C28 C29 H13 120.305 1.50 -QZS C30 C29 H13 120.374 1.50 -QZS C33 C28 O27 119.661 3.00 -QZS C33 C28 C29 120.132 1.50 -QZS O27 C28 C29 120.207 3.00 -QZS C27 O27 C28 118.103 1.50 -QZS O27 C27 C26 108.230 2.17 -QZS O27 C27 H14 109.943 1.50 -QZS O27 C27 H15 109.943 1.50 -QZS C26 C27 H14 110.254 1.50 -QZS C26 C27 H15 110.254 1.50 -QZS H14 C27 H15 108.474 1.50 -QZS C27 C26 C25 112.546 1.50 -QZS C27 C26 H16 109.375 1.50 -QZS C27 C26 H17 109.375 1.50 -QZS C25 C26 H16 108.995 1.50 -QZS C25 C26 H17 108.995 1.50 -QZS H16 C26 H17 108.010 1.50 -QZS C26 C25 N24 112.537 1.50 -QZS C26 C25 H18 109.073 1.50 -QZS C26 C25 H19 109.073 1.50 -QZS N24 C25 H18 108.773 1.50 -QZS N24 C25 H19 108.773 1.50 -QZS H18 C25 H19 107.921 1.67 -QZS N23 N24 C25 120.150 1.50 -QZS N23 N24 C20 110.749 1.50 -QZS C25 N24 C20 129.101 1.50 -QZS N24 C20 C21 105.393 1.50 -QZS N24 C20 H20 127.275 1.68 -QZS C21 C20 H20 127.332 1.50 -QZS N22 N23 N24 106.955 1.50 -QZS N23 N22 C21 109.028 1.50 -QZS N22 C21 C20 107.875 1.50 -QZS N22 C21 C50 121.892 1.50 -QZS C20 C21 C50 130.233 1.50 -QZS C21 C50 C51 110.747 2.16 -QZS C21 C50 H21 108.823 1.50 -QZS C21 C50 H22 108.823 1.50 -QZS C51 C50 H21 109.160 1.50 -QZS C51 C50 H22 109.160 1.50 -QZS H21 C50 H22 107.724 1.50 -QZS C50 C51 OB 107.560 1.73 -QZS C50 C51 H23 109.702 1.50 -QZS C50 C51 H24 109.702 1.50 -QZS OB C51 H23 109.991 1.50 -QZS OB C51 H24 109.991 1.50 -QZS H23 C51 H24 108.319 1.50 -QZS C51 OB C8 116.850 1.96 -QZS OB C8 C6 114.875 2.31 -QZS OB C8 C9 124.561 1.50 -QZS C6 C8 C9 120.564 1.50 -QZS C8 C9 C10 118.540 1.50 -QZS C8 C9 H25 121.064 1.50 -QZS C10 C9 H25 120.396 1.50 -QZS C9 C10 N11 122.728 1.50 -QZS C9 C10 C 122.044 1.50 -QZS N11 C10 C 115.228 1.50 -QZS C10 C O 124.088 1.50 -QZS C10 C H26 117.267 1.50 -QZS O C H26 118.645 3.00 -QZS C7 N11 C10 118.187 1.50 -QZS C6 C7 C2 119.331 1.50 -QZS C6 C7 N11 121.885 1.50 -QZS C2 C7 N11 118.784 1.50 -QZS C5 C6 C8 122.658 1.50 -QZS C5 C6 C7 119.247 1.50 -QZS C8 C6 C7 118.095 1.50 -QZS C4 C5 C6 120.628 1.50 -QZS C4 C5 H27 119.738 1.50 -QZS C6 C5 H27 119.634 1.50 -QZS C5 C4 C3 120.503 1.50 -QZS C5 C4 H28 119.883 1.50 -QZS C3 C4 H28 119.614 1.50 -QZS C4 C3 C2 120.596 1.50 -QZS C4 C3 H29 119.757 1.50 -QZS C2 C3 H29 119.647 1.50 -QZS C3 C2 C7 119.695 1.50 -QZS C3 C2 N 121.169 2.14 -QZS C7 C2 N 119.136 1.79 -QZS C2 N H30 120.453 1.73 -QZS C2 N H31 120.453 1.73 -QZS H30 N H31 119.094 2.24 -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 -QZS const_82 C38 C39 C40 C41 0.000 10.0 2 -QZS const_64 C36 C38 C39 C40 180.000 10.0 2 -QZS sp2_sp2_7 O37 C36 N35 C34 0.000 5.0 2 -QZS sp2_sp3_8 C36 N35 C34 C32 120.000 10.0 6 -QZS sp2_sp3_14 C33 C32 C34 N35 -90.000 10.0 6 -QZS const_28 C34 C32 C33 C28 180.000 10.0 2 -QZS const_87 C30 C31 C32 C34 180.000 10.0 2 -QZS const_32 O27 C28 C33 C32 180.000 10.0 2 -QZS const_42 C29 C30 C31 C32 0.000 10.0 2 -QZS const_38 C28 C29 C30 C31 0.000 10.0 2 -QZS const_36 O27 C28 C29 C30 180.000 10.0 2 -QZS sp2_sp2_9 C33 C28 O27 C27 180.000 5.0 2 -QZS const_79 C39 C40 C41 S44 180.000 10.0 2 -QZS sp3_sp3_7 C26 C27 O27 C28 180.000 10.0 3 -QZS sp3_sp3_10 C25 C26 C27 O27 180.000 10.0 3 -QZS sp3_sp3_19 N24 C25 C26 C27 180.000 10.0 3 -QZS sp2_sp3_20 N23 N24 C25 C26 -90.000 10.0 6 -QZS const_91 C21 C20 N24 C25 180.000 10.0 2 -QZS const_18 N22 N23 N24 C25 180.000 10.0 2 -QZS const_23 N24 C20 C21 C50 180.000 10.0 2 -QZS const_19 C21 N22 N23 N24 0.000 10.0 2 -QZS const_21 C50 C21 N22 N23 180.000 10.0 2 -QZS sp2_sp3_26 N22 C21 C50 C51 -90.000 10.0 6 -QZS sp3_sp3_28 C21 C50 C51 OB 180.000 10.0 3 -QZS sp2_sp3_1 C42 C41 S44 O47 150.000 10.0 6 -QZS const_76 S44 C41 C42 C43 180.000 10.0 2 -QZS sp3_sp3_37 C50 C51 OB C8 180.000 10.0 3 -QZS sp2_sp2_11 C6 C8 OB C51 180.000 5.0 2 -QZS const_96 OB C8 C9 C10 180.000 10.0 2 -QZS const_sp2_sp2_4 C5 C6 C8 OB 0.000 5.0 2 -QZS const_15 C C10 C9 C8 180.000 10.0 2 -QZS sp2_sp2_13 O C C10 C9 180.000 5.0 2 -QZS const_12 C C10 N11 C7 180.000 10.0 2 -QZS const_sp2_sp2_9 C6 C7 N11 C10 0.000 5.0 2 -QZS const_sp2_sp2_5 C5 C6 C7 C2 0.000 5.0 2 -QZS const_100 N C2 C7 C6 180.000 10.0 2 -QZS const_47 C4 C5 C6 C8 180.000 10.0 2 -QZS sp3_sp3_2 H3 N46 S44 O47 -60.000 10.0 3 -QZS const_50 C3 C4 C5 C6 0.000 10.0 2 -QZS const_54 C2 C3 C4 C5 0.000 10.0 2 -QZS const_60 N C2 C3 C4 180.000 10.0 2 -QZS sp2_sp2_17 C3 C2 N H30 180.000 5.0 2 -QZS const_70 C41 C42 C43 C38 0.000 10.0 2 -QZS const_68 C36 C38 C43 C42 180.000 10.0 2 -QZS sp2_sp2_3 O37 C36 C38 C43 0.000 5.0 2 -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -QZS chir_1 S44 O47 O45 N46 both -loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -QZS plan-1 C 0.020 -QZS plan-1 C10 0.020 -QZS plan-1 C2 0.020 -QZS plan-1 C3 0.020 -QZS plan-1 C4 0.020 -QZS plan-1 C5 0.020 -QZS plan-1 C6 0.020 -QZS plan-1 C7 0.020 -QZS plan-1 C8 0.020 -QZS plan-1 C9 0.020 -QZS plan-1 H25 0.020 -QZS plan-1 H27 0.020 -QZS plan-1 H28 0.020 -QZS plan-1 H29 0.020 -QZS plan-1 N 0.020 -QZS plan-1 N11 0.020 -QZS plan-1 OB 0.020 -QZS plan-2 C36 0.020 -QZS plan-2 C38 0.020 -QZS plan-2 C39 0.020 -QZS plan-2 C40 0.020 -QZS plan-2 C41 0.020 -QZS plan-2 C42 0.020 -QZS plan-2 C43 0.020 -QZS plan-2 H1 0.020 -QZS plan-2 H2 0.020 -QZS plan-2 H5 0.020 -QZS plan-2 H6 0.020 -QZS plan-2 S44 0.020 -QZS plan-3 C28 0.020 -QZS plan-3 C29 0.020 -QZS plan-3 C30 0.020 -QZS plan-3 C31 0.020 -QZS plan-3 C32 0.020 -QZS plan-3 C33 0.020 -QZS plan-3 C34 0.020 -QZS plan-3 H10 0.020 -QZS plan-3 H11 0.020 -QZS plan-3 H12 0.020 -QZS plan-3 H13 0.020 -QZS plan-3 O27 0.020 -QZS plan-4 C20 0.020 -QZS plan-4 C21 0.020 -QZS plan-4 C25 0.020 -QZS plan-4 C50 0.020 -QZS plan-4 H20 0.020 -QZS plan-4 N22 0.020 -QZS plan-4 N23 0.020 -QZS plan-4 N24 0.020 -QZS plan-5 C36 0.020 -QZS plan-5 C38 0.020 -QZS plan-5 N35 0.020 -QZS plan-5 O37 0.020 -QZS plan-6 C34 0.020 -QZS plan-6 C36 0.020 -QZS plan-6 H7 0.020 -QZS plan-6 N35 0.020 -QZS plan-7 C 0.020 -QZS plan-7 C10 0.020 -QZS plan-7 H26 0.020 -QZS plan-7 O 0.020 -QZS plan-8 C2 0.020 -QZS plan-8 H30 0.020 -QZS plan-8 H31 0.020 -QZS plan-8 N 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 -QZS InChI InChI 1.03 InChI=1S/C31H31N7O6S/c32-28-7-2-6-27-29(17-24(20-39)35-30(27)28)44-15-12-23-19-38(37-36-23)13-3-14-43-25-5-1-4-21(16-25)18-34-31(40)22-8-10-26(11-9-22)45(33,41)42/h1-2,4-11,16-17,19-20H,3,12-15,18,32H2,(H,34,40)(H2,33,41,42) -QZS InChIKey InChI 1.03 FPQWFGHHGQBTEL-UHFFFAOYSA-N -QZS SMILES_CANONICAL CACTVS 3.385 Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12 -QZS SMILES CACTVS 3.385 Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12 -QZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)OCCCn2cc(nn2)CCOc3cc(nc4c3cccc4N)C=O)CNC(=O)c5ccc(cc5)S(=O)(=O)N -QZS SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)OCCCn2cc(nn2)CCOc3cc(nc4c3cccc4N)C=O)CNC(=O)c5ccc(cc5)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 -QZS acedrg 243 "dictionary generator" -QZS acedrg_database 11 "data source" -QZS rdkit 2017.03.2 "Chemoinformatics tool" -QZS refmac5 5.8.0238 "optimization tool" diff --git a/r/R5B.cif b/r/R5B.cif deleted file mode 100644 index f06407a8bb..0000000000 --- a/r/R5B.cif +++ /dev/null @@ -1,1001 +0,0 @@ -data_comp_list -loop_ -_chem_comp.id -_chem_comp.three_letter_code -_chem_comp.name -_chem_comp.group -_chem_comp.number_atoms_all -_chem_comp.number_atoms_nh -_chem_comp.desc_level -R5B R5B "RUTHENIUM WIRE WC5" NON-POLYMER 114 53 . - -data_comp_R5B -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.type_energy -_chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -R5B RU RU RU RU 6.00 12.594 13.012 24.186 -R5B CM2 CM2 C CH3 0 4.043 -0.461 26.130 -R5B NNG NNG N NH0 0 3.556 -0.235 24.758 -R5B CM1 CM1 C CH3 0 2.396 -1.049 24.356 -R5B CNE CNE C CR6 0 4.165 0.683 23.886 -R5B CNF CNF C CR16 0 5.313 1.426 24.257 -R5B CNA CNA C CR6 0 5.926 2.318 23.373 -R5B CNB CNB C CR16 0 5.389 2.534 22.120 -R5B CNC CNC C CR16 0 4.270 1.838 21.735 -R5B CND CND C CR16 0 3.659 0.933 22.582 -R5B OL5 OL5 O O 0 7.029 3.135 23.540 -R5B CL4 CL4 C CH2 0 7.630 3.438 24.823 -R5B CL3 CL3 C CH2 0 7.032 4.726 25.359 -R5B CL2 CL2 C CH2 0 7.190 5.975 24.483 -R5B CL1 CL1 C CH2 0 8.381 6.897 24.752 -R5B CL0 CL0 C CH2 0 8.795 7.826 23.583 -R5B CAK CAK C CR66 0 12.370 10.586 20.713 -R5B CAJ CAJ C CR16 0 11.569 9.435 20.446 -R5B CAB CAB C CR66 0 12.288 11.192 21.978 -R5B CAC CAC C CR66 0 11.411 10.668 22.968 -R5B CAH CAH C CR66 0 10.626 9.533 22.700 -R5B CAI CAI C CR16 0 10.743 8.937 21.380 -R5B CAG CAG C CR6 0 9.732 9.034 23.785 -R5B CA0 CA0 C CR16 0 13.245 11.137 19.757 -R5B CAF CAF C CR16 0 9.745 9.740 25.002 -R5B CAE CAE C CR16 0 10.598 10.835 25.177 -R5B NAD NAD N NRD6 -1 11.364 11.304 24.202 -R5B NAA NAA N NRD6 -1 13.054 12.319 22.268 -R5B CAN CAN C CR16 0 13.862 12.830 21.338 -R5B CAM CAM C CR16 0 13.979 12.248 20.066 -R5B NCL NCL N NRD6 -1 10.977 14.187 23.558 -R5B CCK CCK C CH2 0 10.483 14.267 22.167 -R5B CCJ CCJ C CH2 0 9.749 15.572 21.923 -R5B CCI CCI C CR16 0 8.998 16.070 23.093 -R5B CCG CCG C CH1 0 9.962 14.390 24.651 -R5B CCH CCH C CR16 0 9.080 15.560 24.313 -R5B CCF CCF C CH1 0 10.561 14.288 26.082 -R5B CCE CCE C CH2 0 10.673 15.520 26.973 -R5B CCD CCD C CH2 0 11.195 15.175 28.392 -R5B CCC CCC C CH2 0 12.515 14.410 28.364 -R5B CCB CCB C CH2 0 12.515 13.272 27.377 -R5B NCA NCA N NRD6 -1 11.939 13.672 26.055 -R5B NBL NBL N NRD6 -1 14.263 11.997 24.967 -R5B CBK CBK C CH2 0 14.326 10.502 25.050 -R5B CBJ CBJ C CH2 0 15.404 10.018 25.983 -R5B CBI CBI C CH2 0 16.740 10.711 25.740 -R5B CBG CBG C CH1 0 15.555 12.702 24.643 -R5B CBH CBH C CH2 0 16.593 12.246 25.664 -R5B CBF CBF C CH1 0 15.380 14.249 24.398 -R5B CBE CBE C CH2 0 15.824 15.270 25.442 -R5B CBD CBD C CH2 0 15.610 16.736 24.991 -R5B CBC CBC C CH2 0 14.181 17.007 24.530 -R5B CBB CBB C CH2 0 13.679 15.963 23.568 -R5B NBA NBA N NRD6 -1 13.947 14.579 24.066 -R5B HM23 HM23 H H 0 3.491 -1.109 26.602 -R5B HM22 HM22 H H 0 4.022 0.375 26.628 -R5B HM21 HM21 H H 0 4.956 -0.798 26.102 -R5B HM13 HM13 H H 0 2.128 -1.662 25.063 -R5B HM12 HM12 H H 0 2.622 -1.575 23.568 -R5B HM11 HM11 H H 0 1.642 -0.468 24.152 -R5B HNF HNF H H 0 5.691 1.289 25.103 -R5B HNB HNB H H 0 5.795 3.149 21.528 -R5B HNC HNC H H 0 3.913 1.980 20.876 -R5B HND HND H H 0 2.897 0.478 22.278 -R5B HL51 HL51 H H 0 8.601 3.546 24.713 -R5B HL52 HL52 H H 0 7.479 2.708 25.459 -R5B HL41 HL41 H H 0 7.432 4.907 26.239 -R5B HL42 HL42 H H 0 6.073 4.578 25.505 -R5B HL31 HL31 H H 0 6.375 6.514 24.579 -R5B HL32 HL32 H H 0 7.227 5.699 23.540 -R5B HL21 HL21 H H 0 9.156 6.344 24.997 -R5B HL22 HL22 H H 0 8.159 7.446 25.533 -R5B HL11 HL11 H H 0 7.973 8.162 23.158 -R5B HL12 HL12 H H 0 9.189 7.246 22.895 -R5B HAI HAI H H 0 11.620 9.024 19.604 -R5B HAJ HAJ H H 0 10.234 8.182 21.168 -R5B HAG HAG H H 0 13.325 10.742 18.909 -R5B HAM HAM H H 0 9.160 9.495 25.697 -R5B HAN HAN H H 0 10.638 11.237 26.025 -R5B HAE HAE H H 0 14.363 13.602 21.532 -R5B HAF HAF H H 0 14.559 12.621 19.431 -R5B HBB HBB H H 0 9.886 13.512 21.993 -R5B HCK1 HCK1 H H 0 11.238 14.201 21.555 -R5B HBC HBC H H 0 9.119 15.455 21.185 -R5B HCJ1 HCJ1 H H 0 10.389 16.258 21.654 -R5B HBD HBD H H 0 8.413 16.806 22.976 -R5B HCG HCG H H 0 9.340 13.626 24.565 -R5B HBE HBE H H 0 8.532 15.940 24.988 -R5B HCF HCF H H 0 10.004 13.633 26.572 -R5B HBH HBH H H 0 9.788 15.941 27.053 -R5B HCE1 HCE1 H H 0 11.281 16.167 26.549 -R5B HBI HBI H H 0 10.520 14.637 28.860 -R5B HCD1 HCD1 H H 0 11.316 16.007 28.898 -R5B HBJ HBJ H H 0 12.695 14.056 29.233 -R5B HCC1 HCC1 H H 0 13.224 15.008 28.137 -R5B HBK HBK H H 0 12.003 12.544 27.727 -R5B HCB1 HCB1 H H 0 13.412 12.967 27.250 -R5B HCB HCB H H 0 14.480 10.151 24.172 -R5B HBK1 HBK1 H H 0 13.481 10.174 25.354 -R5B HCC HCC H H 0 15.508 9.076 25.867 -R5B HBJ1 HBJ1 H H 0 15.122 10.176 26.882 -R5B HCD HCD H H 0 17.130 10.382 24.900 -R5B HBI1 HBI1 H H 0 17.360 10.484 26.467 -R5B HBG HBG H H 0 15.827 12.318 23.773 -R5B HCE HCE H H 0 17.464 12.642 25.429 -R5B HBH1 HBH1 H H 0 16.338 12.584 26.552 -R5B HBF HBF H H 0 15.883 14.454 23.571 -R5B HCH HCH H H 0 16.779 15.137 25.634 -R5B HBE1 HBE1 H H 0 15.323 15.110 26.274 -R5B HCI HCI H H 0 16.230 16.939 24.257 -R5B HBD1 HBD1 H H 0 15.827 17.335 25.738 -R5B HCJ HCJ H H 0 14.141 17.860 24.102 -R5B HBC1 HBC1 H H 0 13.600 17.028 25.287 -R5B HCK HCK H H 0 14.110 16.074 22.721 -R5B HBB1 HBB1 H H 0 12.740 16.083 23.436 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -R5B CM1 n/a NNG START -R5B HM13 CM1 . . -R5B HM12 CM1 . . -R5B HM11 CM1 . . -R5B NNG CM1 CNE . -R5B CM2 NNG HM23 . -R5B HM21 CM2 . . -R5B HM22 CM2 . . -R5B HM23 CM2 . . -R5B CNE NNG CND . -R5B CND CNE CNC . -R5B HND CND . . -R5B CNC CND CNB . -R5B HNC CNC . . -R5B CNB CNC CNA . -R5B HNB CNB . . -R5B CNA CNB OL5 . -R5B CNF CNA HNF . -R5B HNF CNF . . -R5B OL5 CNA CL4 . -R5B CL4 OL5 CL3 . -R5B HL51 CL4 . . -R5B HL52 CL4 . . -R5B CL3 CL4 CL2 . -R5B HL41 CL3 . . -R5B HL42 CL3 . . -R5B CL2 CL3 CL1 . -R5B HL31 CL2 . . -R5B HL32 CL2 . . -R5B CL1 CL2 CL0 . -R5B HL21 CL1 . . -R5B HL22 CL1 . . -R5B CL0 CL1 CAG . -R5B HL11 CL0 . . -R5B HL12 CL0 . . -R5B CAG CL0 CAF . -R5B CAH CAG CAI . -R5B CAI CAH CAJ . -R5B HAJ CAI . . -R5B CAJ CAI HAI . -R5B HAI CAJ . . -R5B CAF CAG CAE . -R5B HAM CAF . . -R5B CAE CAF NAD . -R5B HAN CAE . . -R5B NAD CAE RU . -R5B CAC NAD . . -R5B RU NAD NCA . -R5B NAA RU CAN . -R5B CAB NAA . . -R5B CAN NAA CAM . -R5B HAE CAN . . -R5B CAM CAN CA0 . -R5B HAF CAM . . -R5B CA0 CAM CAK . -R5B HAG CA0 . . -R5B CAK CA0 . . -R5B NBA RU CBF . -R5B CBB NBA CBC . -R5B HCK CBB . . -R5B HBB1 CBB . . -R5B CBC CBB CBD . -R5B HCJ CBC . . -R5B HBC1 CBC . . -R5B CBD CBC CBE . -R5B HCI CBD . . -R5B HBD0 CBD . . -R5B CBE CBD HCH . -R5B HBE0 CBE . . -R5B HCH CBE . . -R5B CBF NBA CBG . -R5B HBF CBF . . -R5B CBG CBF NBL . -R5B HBG CBG . . -R5B CBH CBG CBI . -R5B HCE CBH . . -R5B HBH1 CBH . . -R5B CBI CBH CBJ . -R5B HCD CBI . . -R5B HBI1 CBI . . -R5B CBJ CBI CBK . -R5B HCC CBJ . . -R5B HBJ1 CBJ . . -R5B CBK CBJ HCB . -R5B HBK1 CBK . . -R5B HCB CBK . . -R5B NBL CBG . . -R5B NCA RU CCF . -R5B CCB NCA CCC . -R5B HBK CCB . . -R5B HCB1 CCB . . -R5B CCC CCB CCD . -R5B HBJ CCC . . -R5B HCC1 CCC . . -R5B CCD CCC CCE . -R5B HBI CCD . . -R5B HCD1 CCD . . -R5B CCE CCD HBH . -R5B HCE1 CCE . . -R5B HBH CCE . . -R5B CCF NCA CCG . -R5B HCF CCF . . -R5B CCG CCF CCH . -R5B HCG CCG . . -R5B NCL CCG . . -R5B CCH CCG CCI . -R5B HBE CCH . . -R5B CCI CCH CCJ . -R5B HBD CCI . . -R5B CCJ CCI CCK . -R5B HBC CCJ . . -R5B HCJ1 CCJ . . -R5B CCK CCJ HBB . -R5B HCK1 CCK . . -R5B HBB CCK . END -R5B CNE CNF . ADD -R5B CAK CAJ . ADD -R5B CAK CAB . ADD -R5B CAB CAC . ADD -R5B CAC CAH . ADD -R5B RU NCL . ADD -R5B RU NBL . ADD -R5B NCL CCK . ADD -R5B CCF CCE . ADD -R5B NBL CBK . ADD -R5B CBF CBE . ADD - -loop_ -_chem_comp_acedrg.comp_id -_chem_comp_acedrg.atom_id -_chem_comp_acedrg.atom_type -R5B CM2 C(NC[6a]C)(H)3 -R5B NNG N(C[6a]C[6a]2)(CH3)2 -R5B CM1 C(NC[6a]C)(H)3 -R5B CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} -R5B CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} -R5B CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} -R5B CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} -R5B CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} -R5B CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} -R5B OL5 O(C[6a]C[6a]2)(CCHH) -R5B CL4 C(OC[6a])(CCHH)(H)2 -R5B CL3 C(CCHH)(CHHO)(H)2 -R5B CL2 C(CCHH)2(H)2 -R5B CL1 C(CC[6]HH)(CCHH)(H)2 -R5B CL0 C(C[6]C[6,6a]C[6])(CCHH)(H)2 -R5B CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} -R5B CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -R5B CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} -R5B CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} -R5B CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} -R5B CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} -R5B CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} -R5B CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} -R5B CAF C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} -R5B CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} -R5B NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} -R5B NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} -R5B CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} -R5B CAM C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} -R5B NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} -R5B CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} -R5B CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} -R5B CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} -R5B CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} -R5B CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} -R5B CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} -R5B CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} -R5B CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} -R5B CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} -R5B CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} -R5B NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} -R5B NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} -R5B CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} -R5B CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} -R5B CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} -R5B CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} -R5B CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} -R5B CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} -R5B CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} -R5B CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} -R5B CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} -R5B CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} -R5B NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} -R5B HM23 H(CHHN) -R5B HM22 H(CHHN) -R5B HM21 H(CHHN) -R5B HM13 H(CHHN) -R5B HM12 H(CHHN) -R5B HM11 H(CHHN) -R5B HNF H(C[6a]C[6a]2) -R5B HNB H(C[6a]C[6a]2) -R5B HNC H(C[6a]C[6a]2) -R5B HND H(C[6a]C[6a]2) -R5B HL51 H(CCHO) -R5B HL52 H(CCHO) -R5B HL41 H(CCCH) -R5B HL42 H(CCCH) -R5B HL31 H(CCCH) -R5B HL32 H(CCCH) -R5B HL21 H(CCCH) -R5B HL22 H(CCCH) -R5B HL11 H(CC[6]CH) -R5B HL12 H(CC[6]CH) -R5B HAI H(C[6a]C[6,6a]C[6a]) -R5B HAJ H(C[6a]C[6,6a]C[6a]) -R5B HAG H(C[6]C[6,6a]C[6]) -R5B HAM H(C[6]C[6]2) -R5B HAN H(C[6]C[6]N[6]) -R5B HAE H(C[6]C[6]N[6]) -R5B HAF H(C[6]C[6]2) -R5B HBB H(C[6]C[6]N[6]H) -R5B HCK1 H(C[6]C[6]N[6]H) -R5B HBC H(C[6]C[6]2H) -R5B HCJ1 H(C[6]C[6]2H) -R5B HBD H(C[6]C[6]2) -R5B HCG H(C[6]C[6]2N[6]) -R5B HBE H(C[6]C[6]2) -R5B HCF H(C[6]C[6]2N[6]) -R5B HBH H(C[6]C[6]2H) -R5B HCE1 H(C[6]C[6]2H) -R5B HBI H(C[6]C[6]2H) -R5B HCD1 H(C[6]C[6]2H) -R5B HBJ H(C[6]C[6]2H) -R5B HCC1 H(C[6]C[6]2H) -R5B HBK H(C[6]C[6]N[6]H) -R5B HCB1 H(C[6]C[6]N[6]H) -R5B HCB H(C[6]C[6]N[6]H) -R5B HBK1 H(C[6]C[6]N[6]H) -R5B HCC H(C[6]C[6]2H) -R5B HBJ1 H(C[6]C[6]2H) -R5B HCD H(C[6]C[6]2H) -R5B HBI1 H(C[6]C[6]2H) -R5B HBG H(C[6]C[6]2N[6]) -R5B HCE H(C[6]C[6]2H) -R5B HBH1 H(C[6]C[6]2H) -R5B HBF H(C[6]C[6]2N[6]) -R5B HCH H(C[6]C[6]2H) -R5B HBE1 H(C[6]C[6]2H) -R5B HCI H(C[6]C[6]2H) -R5B HBD1 H(C[6]C[6]2H) -R5B HCJ H(C[6]C[6]2H) -R5B HBC1 H(C[6]C[6]2H) -R5B HCK H(C[6]C[6]N[6]H) -R5B HBB1 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.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -R5B NAD RU SINGLE n 2.07 0.06 2.07 0.06 -R5B NAA RU SINGLE n 2.07 0.06 2.07 0.06 -R5B RU NCL SINGLE n 2.07 0.06 2.07 0.06 -R5B RU NCA SINGLE n 2.07 0.06 2.07 0.06 -R5B RU NBL SINGLE n 2.07 0.06 2.07 0.06 -R5B RU NBA SINGLE n 2.07 0.06 2.07 0.06 -R5B CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 -R5B NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 -R5B NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 -R5B CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 -R5B CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 -R5B CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 -R5B CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 -R5B CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 -R5B CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 -R5B CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 -R5B OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 -R5B CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 -R5B CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 -R5B CL2 CL1 SINGLE n 1.525 0.0100 1.525 0.0100 -R5B CL1 CL0 SINGLE n 1.522 0.0200 1.522 0.0200 -R5B CL0 CAG SINGLE n 1.505 0.0170 1.505 0.0170 -R5B CAK CAJ SINGLE y 1.431 0.0129 1.431 0.0129 -R5B CAK CAB SINGLE y 1.404 0.0146 1.404 0.0146 -R5B CAK CA0 DOUBLE n 1.403 0.0133 1.403 0.0133 -R5B CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 -R5B CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 -R5B CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 -R5B CAC CAH SINGLE y 1.398 0.0113 1.398 0.0113 -R5B CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 -R5B CAH CAI SINGLE y 1.432 0.0169 1.432 0.0169 -R5B CAH CAG DOUBLE n 1.429 0.0200 1.429 0.0200 -R5B CAG CAF SINGLE n 1.388 0.0156 1.388 0.0156 -R5B CA0 CAM SINGLE n 1.360 0.0140 1.360 0.0140 -R5B CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 -R5B CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 -R5B NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 -R5B CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 -R5B NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 -R5B NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 -R5B CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 -R5B CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 -R5B CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 -R5B CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 -R5B CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 -R5B CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 -R5B CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 -R5B CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 -R5B CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 -R5B CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 -R5B CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 -R5B NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 -R5B NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 -R5B CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 -R5B CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 -R5B CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 -R5B CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 -R5B CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 -R5B CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 -R5B CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 -R5B CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 -R5B CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 -R5B CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 -R5B CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 -R5B CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 -R5B CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 -R5B CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 -R5B CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 -R5B CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 -R5B CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 -R5B CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 -R5B CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 -R5B CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 -R5B CND HND SINGLE n 1.085 0.0150 0.942 0.0189 -R5B CL4 HL51 SINGLE n 1.092 0.0100 0.983 0.0200 -R5B CL4 HL52 SINGLE n 1.092 0.0100 0.983 0.0200 -R5B CL3 HL41 SINGLE n 1.092 0.0100 0.982 0.0161 -R5B CL3 HL42 SINGLE n 1.092 0.0100 0.982 0.0161 -R5B CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 -R5B CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 -R5B CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 -R5B CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 -R5B CL0 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 -R5B CL0 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 -R5B CAJ HAI SINGLE n 1.085 0.0150 0.938 0.0161 -R5B CAI HAJ SINGLE n 1.085 0.0150 0.938 0.0161 -R5B CA0 HAG SINGLE n 1.085 0.0150 0.939 0.0163 -R5B CAF HAM SINGLE n 1.085 0.0150 0.942 0.0100 -R5B CAE HAN SINGLE n 1.085 0.0150 0.941 0.0103 -R5B CAN HAE SINGLE n 1.085 0.0150 0.941 0.0103 -R5B CAM HAF SINGLE n 1.085 0.0150 0.938 0.0165 -R5B CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 -R5B CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 -R5B CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 -R5B CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 -R5B CCI HBD SINGLE n 1.085 0.0150 0.947 0.0200 -R5B CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 -R5B CCH HBE SINGLE n 1.085 0.0150 0.948 0.0129 -R5B CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 -R5B CCE HBH SINGLE n 1.092 0.0100 0.984 0.0100 -R5B CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 -R5B CCD HBI SINGLE n 1.092 0.0100 0.982 0.0118 -R5B CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 -R5B CCC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 -R5B CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 -R5B CCB HBK SINGLE n 1.092 0.0100 0.957 0.0111 -R5B CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 -R5B CBK HCB SINGLE n 1.092 0.0100 0.957 0.0111 -R5B CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 -R5B CBJ HCC SINGLE n 1.092 0.0100 0.955 0.0164 -R5B CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 -R5B CBI HCD SINGLE n 1.092 0.0100 0.982 0.0118 -R5B CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 -R5B CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 -R5B CBH HCE SINGLE n 1.092 0.0100 0.984 0.0100 -R5B CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 -R5B CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 -R5B CBE HCH SINGLE n 1.092 0.0100 0.984 0.0100 -R5B CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 -R5B CBD HCI SINGLE n 1.092 0.0100 0.982 0.0118 -R5B CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 -R5B CBC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 -R5B CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 -R5B CBB HCK SINGLE n 1.092 0.0100 0.957 0.0111 -R5B CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -R5B RU NAD CAC 120.7070 5.0 -R5B RU NAD CAE 120.7070 5.0 -R5B RU NAA CAB 120.8630 5.0 -R5B RU NAA CAN 120.8630 5.0 -R5B RU NCL CCK 109.47 5.0 -R5B RU NCL CCG 109.47 5.0 -R5B RU NCA CCF 109.47 5.0 -R5B RU NCA CCB 109.47 5.0 -R5B RU NBL CBK 109.47 5.0 -R5B RU NBL CBG 109.47 5.0 -R5B RU NBA CBF 109.47 5.0 -R5B RU NBA CBB 109.47 5.0 -R5B NNG CM2 HM23 109.603 1.50 -R5B NNG CM2 HM22 109.603 1.50 -R5B NNG CM2 HM21 109.603 1.50 -R5B HM23 CM2 HM22 109.349 2.63 -R5B HM23 CM2 HM21 109.349 2.63 -R5B HM22 CM2 HM21 109.349 2.63 -R5B CM2 NNG CM1 117.772 3.00 -R5B CM2 NNG CNE 121.114 1.50 -R5B CM1 NNG CNE 121.114 1.50 -R5B NNG CM1 HM13 109.603 1.50 -R5B NNG CM1 HM12 109.603 1.50 -R5B NNG CM1 HM11 109.603 1.50 -R5B HM13 CM1 HM12 109.349 2.63 -R5B HM13 CM1 HM11 109.349 2.63 -R5B HM12 CM1 HM11 109.349 2.63 -R5B NNG CNE CNF 120.863 1.50 -R5B NNG CNE CND 121.345 1.50 -R5B CNF CNE CND 117.792 1.50 -R5B CNE CNF CNA 120.025 1.50 -R5B CNE CNF HNF 119.499 1.50 -R5B CNA CNF HNF 120.476 1.50 -R5B CNF CNA CNB 120.701 1.50 -R5B CNF CNA OL5 118.898 3.00 -R5B CNB CNA OL5 120.402 3.00 -R5B CNA CNB CNC 119.561 1.50 -R5B CNA CNB HNB 120.159 1.50 -R5B CNC CNB HNB 120.280 1.50 -R5B CNB CNC CND 121.431 1.50 -R5B CNB CNC HNC 119.241 1.50 -R5B CND CNC HNC 119.328 1.50 -R5B CNE CND CNC 120.490 1.50 -R5B CNE CND HND 119.529 1.50 -R5B CNC CND HND 119.981 1.50 -R5B CNA OL5 CL4 118.039 1.50 -R5B OL5 CL4 CL3 108.096 3.00 -R5B OL5 CL4 HL51 109.949 1.50 -R5B OL5 CL4 HL52 109.949 1.50 -R5B CL3 CL4 HL51 110.112 1.50 -R5B CL3 CL4 HL52 110.112 1.50 -R5B HL51 CL4 HL52 108.429 1.50 -R5B CL4 CL3 CL2 113.160 3.00 -R5B CL4 CL3 HL41 108.920 1.50 -R5B CL4 CL3 HL42 108.920 1.50 -R5B CL2 CL3 HL41 108.918 1.50 -R5B CL2 CL3 HL42 108.918 1.50 -R5B HL41 CL3 HL42 107.780 1.50 -R5B CL3 CL2 CL1 114.412 3.00 -R5B CL3 CL2 HL31 108.850 1.50 -R5B CL3 CL2 HL32 108.850 1.50 -R5B CL1 CL2 HL31 108.457 1.50 -R5B CL1 CL2 HL32 108.457 1.50 -R5B HL31 CL2 HL32 107.566 1.82 -R5B CL2 CL1 CL0 114.825 3.00 -R5B CL2 CL1 HL21 108.552 1.50 -R5B CL2 CL1 HL22 108.552 1.50 -R5B CL0 CL1 HL21 108.800 1.50 -R5B CL0 CL1 HL22 108.800 1.50 -R5B HL21 CL1 HL22 107.600 1.65 -R5B CL1 CL0 CAG 113.907 3.00 -R5B CL1 CL0 HL11 108.780 1.50 -R5B CL1 CL0 HL12 108.780 1.50 -R5B CAG CL0 HL11 108.837 1.50 -R5B CAG CL0 HL12 108.837 1.50 -R5B HL11 CL0 HL12 107.681 2.99 -R5B CAJ CAK CAB 118.845 1.90 -R5B CAJ CAK CA0 121.762 1.50 -R5B CAB CAK CA0 119.392 3.00 -R5B CAK CAJ CAI 120.873 1.50 -R5B CAK CAJ HAI 119.451 1.50 -R5B CAI CAJ HAI 119.676 1.50 -R5B CAK CAB CAC 119.919 1.50 -R5B CAK CAB NAA 120.938 1.50 -R5B CAC CAB NAA 119.143 1.50 -R5B CAB CAC CAH 119.919 1.50 -R5B CAB CAC NAD 118.831 1.50 -R5B CAH CAC NAD 121.249 1.50 -R5B CAC CAH CAI 118.845 1.90 -R5B CAC CAH CAG 119.586 1.84 -R5B CAI CAH CAG 121.569 1.59 -R5B CAJ CAI CAH 121.597 1.50 -R5B CAJ CAI HAJ 119.472 1.50 -R5B CAH CAI HAJ 118.931 1.50 -R5B CL0 CAG CAH 119.375 1.71 -R5B CL0 CAG CAF 121.901 3.00 -R5B CAH CAG CAF 118.724 1.50 -R5B CAK CA0 CAM 119.673 1.50 -R5B CAK CA0 HAG 120.113 1.50 -R5B CAM CA0 HAG 120.214 1.50 -R5B CAG CAF CAE 120.051 2.73 -R5B CAG CAF HAM 119.613 1.50 -R5B CAE CAF HAM 120.336 1.50 -R5B CAF CAE NAD 121.804 3.00 -R5B CAF CAE HAN 118.922 1.50 -R5B NAD CAE HAN 119.274 1.50 -R5B CAC NAD CAE 118.586 1.84 -R5B CAB NAA CAN 118.274 1.84 -R5B NAA CAN CAM 121.492 3.00 -R5B NAA CAN HAE 119.430 1.50 -R5B CAM CAN HAE 119.078 1.50 -R5B CA0 CAM CAN 120.231 3.00 -R5B CA0 CAM HAF 119.970 1.50 -R5B CAN CAM HAF 119.799 1.50 -R5B CCK NCL CCG 111.133 2.52 -R5B NCL CCK CCJ 109.396 1.50 -R5B NCL CCK HBB 108.644 3.00 -R5B NCL CCK HCK1 108.644 3.00 -R5B CCJ CCK HBB 109.822 1.50 -R5B CCJ CCK HCK1 109.822 1.50 -R5B HBB CCK HCK1 108.110 1.50 -R5B CCK CCJ CCI 110.905 3.00 -R5B CCK CCJ HBC 109.796 1.50 -R5B CCK CCJ HCJ1 109.796 1.50 -R5B CCI CCJ HBC 109.138 2.11 -R5B CCI CCJ HCJ1 109.138 2.11 -R5B HBC CCJ HCJ1 107.785 1.50 -R5B CCJ CCI CCH 122.775 3.00 -R5B CCJ CCI HBD 118.914 1.50 -R5B CCH CCI HBD 118.311 3.00 -R5B NCL CCG CCH 113.561 3.00 -R5B NCL CCG CCF 109.378 3.00 -R5B NCL CCG HCG 108.335 2.43 -R5B CCH CCG CCF 111.831 3.00 -R5B CCH CCG HCG 108.545 2.95 -R5B CCF CCG HCG 108.654 1.87 -R5B CCI CCH CCG 122.933 2.58 -R5B CCI CCH HBE 118.761 3.00 -R5B CCG CCH HBE 118.306 2.82 -R5B CCG CCF CCE 112.583 3.00 -R5B CCG CCF NCA 109.378 3.00 -R5B CCG CCF HCF 109.196 1.50 -R5B CCE CCF NCA 111.943 3.00 -R5B CCE CCF HCF 108.939 1.69 -R5B NCA CCF HCF 108.335 2.43 -R5B CCF CCE CCD 111.291 3.00 -R5B CCF CCE HBH 109.153 1.50 -R5B CCF CCE HCE1 109.153 1.50 -R5B CCD CCE HBH 109.626 1.50 -R5B CCD CCE HCE1 109.626 1.50 -R5B HBH CCE HCE1 108.240 1.50 -R5B CCE CCD CCC 111.225 1.74 -R5B CCE CCD HBI 109.323 1.50 -R5B CCE CCD HCD1 109.323 1.50 -R5B CCC CCD HBI 109.593 1.50 -R5B CCC CCD HCD1 109.593 1.50 -R5B HBI CCD HCD1 108.037 1.50 -R5B CCD CCC CCB 110.773 2.04 -R5B CCD CCC HBJ 109.441 1.50 -R5B CCD CCC HCC1 109.441 1.50 -R5B CCB CCC HBJ 108.527 1.50 -R5B CCB CCC HCC1 108.527 1.50 -R5B HBJ CCC HCC1 107.996 1.76 -R5B CCC CCB NCA 111.177 1.81 -R5B CCC CCB HBK 109.642 1.50 -R5B CCC CCB HCB1 109.642 1.50 -R5B NCA CCB HBK 108.644 3.00 -R5B NCA CCB HCB1 108.644 3.00 -R5B HBK CCB HCB1 108.110 1.50 -R5B CCF NCA CCB 111.133 2.52 -R5B CBK NBL CBG 111.133 2.52 -R5B NBL CBK CBJ 111.177 1.81 -R5B NBL CBK HCB 108.644 3.00 -R5B NBL CBK HBK1 108.644 3.00 -R5B CBJ CBK HCB 109.642 1.50 -R5B CBJ CBK HBK1 109.642 1.50 -R5B HCB CBK HBK1 108.110 1.50 -R5B CBK CBJ CBI 110.773 2.04 -R5B CBK CBJ HCC 108.527 1.50 -R5B CBK CBJ HBJ1 108.527 1.50 -R5B CBI CBJ HCC 109.441 1.50 -R5B CBI CBJ HBJ1 109.441 1.50 -R5B HCC CBJ HBJ1 107.996 1.76 -R5B CBJ CBI CBH 111.225 1.74 -R5B CBJ CBI HCD 109.593 1.50 -R5B CBJ CBI HBI1 109.593 1.50 -R5B CBH CBI HCD 109.323 1.50 -R5B CBH CBI HBI1 109.323 1.50 -R5B HCD CBI HBI1 108.037 1.50 -R5B NBL CBG CBH 111.943 3.00 -R5B NBL CBG CBF 109.378 3.00 -R5B NBL CBG HBG 108.335 2.43 -R5B CBH CBG CBF 112.583 3.00 -R5B CBH CBG HBG 108.939 1.69 -R5B CBF CBG HBG 109.106 1.60 -R5B CBI CBH CBG 111.291 3.00 -R5B CBI CBH HCE 109.626 1.50 -R5B CBI CBH HBH1 109.626 1.50 -R5B CBG CBH HCE 109.153 1.50 -R5B CBG CBH HBH1 109.153 1.50 -R5B HCE CBH HBH1 108.240 1.50 -R5B CBG CBF CBE 112.583 3.00 -R5B CBG CBF NBA 109.378 3.00 -R5B CBG CBF HBF 109.106 1.60 -R5B CBE CBF NBA 111.943 3.00 -R5B CBE CBF HBF 108.939 1.69 -R5B NBA CBF HBF 108.335 2.43 -R5B CBF CBE CBD 111.291 3.00 -R5B CBF CBE HCH 109.153 1.50 -R5B CBF CBE HBE1 109.153 1.50 -R5B CBD CBE HCH 109.626 1.50 -R5B CBD CBE HBE1 109.626 1.50 -R5B HCH CBE HBE1 108.240 1.50 -R5B CBE CBD CBC 111.225 1.74 -R5B CBE CBD HCI 109.323 1.50 -R5B CBE CBD HBD1 109.323 1.50 -R5B CBC CBD HCI 109.593 1.50 -R5B CBC CBD HBD1 109.593 1.50 -R5B HCI CBD HBD1 108.037 1.50 -R5B CBD CBC CBB 110.773 2.04 -R5B CBD CBC HCJ 109.441 1.50 -R5B CBD CBC HBC1 109.441 1.50 -R5B CBB CBC HCJ 108.527 1.50 -R5B CBB CBC HBC1 108.527 1.50 -R5B HCJ CBC HBC1 107.996 1.76 -R5B CBC CBB NBA 111.177 1.81 -R5B CBC CBB HCK 109.642 1.50 -R5B CBC CBB HBB1 109.642 1.50 -R5B NBA CBB HCK 108.644 3.00 -R5B NBA CBB HBB1 108.644 3.00 -R5B HCK CBB HBB1 108.110 1.50 -R5B CBF NBA CBB 111.133 2.52 -R5B NAD RU NAA 90.0 2.69 -R5B NAD RU NCL 90.0 2.69 -R5B NAD RU NCA 90.0 2.69 -R5B NAD RU NBL 90.0 2.69 -R5B NAD RU NBA 180.0 3.12 -R5B NAA RU NCL 90.0 2.69 -R5B NAA RU NCA 180.0 3.12 -R5B NAA RU NBL 90.0 2.69 -R5B NAA RU NBA 90.0 2.69 -R5B NCL RU NCA 90.0 2.69 -R5B NCL RU NBL 180.0 3.12 -R5B NCL RU NBA 90.0 2.69 -R5B NCA RU NBL 90.0 2.69 -R5B NCA RU NBA 90.0 2.69 -R5B NBL RU NBA 90.0 2.69 - -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 -R5B sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 -R5B sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 -R5B sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 -R5B sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 -R5B sp3_sp3_4 CAG CL0 CL1 CL2 180.000 10.0 3 -R5B sp2_sp3_2 CAH CAG CL0 CL1 -90.000 20.0 6 -R5B const_0 CAI CAJ CAK CAB 0.000 0.0 1 -R5B const_1 CAC CAB CAK CAJ 0.000 0.0 1 -R5B sp2_sp2_1 CAM CA0 CAK CAJ 180.000 5.0 1 -R5B const_2 CAH CAI CAJ CAK 0.000 0.0 1 -R5B const_3 CAK CAB CAC CAH 0.000 0.0 1 -R5B sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 -R5B const_4 CAB CAC CAH CAI 0.000 0.0 1 -R5B sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 -R5B const_5 CAC CAH CAI CAJ 0.000 0.0 1 -R5B sp2_sp2_4 CL0 CAG CAH CAC 180.000 5.0 1 -R5B sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 -R5B sp2_sp2_5 CNF CNE NNG CM2 180.000 5.0 2 -R5B sp2_sp2_6 CAE CAF CAG CL0 180.000 5.0 1 -R5B sp2_sp2_7 CAK CA0 CAM CAN 0.000 5.0 1 -R5B sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 -R5B sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 -R5B sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 -R5B sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 -R5B sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 -R5B sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 -R5B sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 -R5B sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 -R5B sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 -R5B sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 -R5B sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 -R5B sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 -R5B sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 -R5B sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 -R5B sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 -R5B sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 -R5B sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 -R5B const_6 NNG CNE CNF CNA 180.000 0.0 1 -R5B const_7 CNC CND CNE NNG 180.000 0.0 1 -R5B sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 -R5B sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 -R5B sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 -R5B sp3_sp3_12 CBH CBI CBJ CBK 60.000 10.0 3 -R5B sp3_sp3_13 CBG CBH CBI CBJ -60.000 10.0 3 -R5B sp3_sp3_14 NBL CBG CBH CBI 60.000 10.0 3 -R5B sp3_sp3_15 CBE CBF CBG NBL 180.000 10.0 3 -R5B sp3_sp3_16 CBD CBE CBF CBG 180.000 10.0 3 -R5B sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 -R5B sp3_sp3_17 CBC CBD CBE CBF -60.000 10.0 3 -R5B sp3_sp3_18 CBB CBC CBD CBE 60.000 10.0 3 -R5B const_8 OL5 CNA CNF CNE 180.000 0.0 1 -R5B sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 -R5B sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 -R5B const_9 OL5 CNA CNB CNC 180.000 0.0 1 -R5B sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 -R5B const_10 CNA CNB CNC CND 0.000 0.0 1 -R5B const_11 CNB CNC CND CNE 0.000 0.0 1 -R5B sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -R5B chir_1 CCG NCL CCF CCH negative -R5B chir_2 CCF NCA CCG CCE positive -R5B chir_3 CBG NBL CBF CBH negative -R5B chir_4 CBF NBA CBG CBE 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 -R5B plan-12 RU 0.060 -R5B plan-12 NAD 0.060 -R5B plan-12 CAC 0.060 -R5B plan-12 CAE 0.060 -R5B plan-13 RU 0.060 -R5B plan-13 NAA 0.060 -R5B plan-13 CAB 0.060 -R5B plan-13 CAN 0.060 -R5B plan-1 CA0 0.020 -R5B plan-1 CAB 0.020 -R5B plan-1 CAC 0.020 -R5B plan-1 CAG 0.020 -R5B plan-1 CAH 0.020 -R5B plan-1 CAI 0.020 -R5B plan-1 CAJ 0.020 -R5B plan-1 CAK 0.020 -R5B plan-1 HAI 0.020 -R5B plan-1 HAJ 0.020 -R5B plan-1 NAA 0.020 -R5B plan-1 NAD 0.020 -R5B plan-2 CNA 0.020 -R5B plan-2 CNB 0.020 -R5B plan-2 CNC 0.020 -R5B plan-2 CND 0.020 -R5B plan-2 CNE 0.020 -R5B plan-2 CNF 0.020 -R5B plan-2 HNB 0.020 -R5B plan-2 HNC 0.020 -R5B plan-2 HND 0.020 -R5B plan-2 HNF 0.020 -R5B plan-2 NNG 0.020 -R5B plan-2 OL5 0.020 -R5B plan-3 CM1 0.020 -R5B plan-3 CM2 0.020 -R5B plan-3 CNE 0.020 -R5B plan-3 NNG 0.020 -R5B plan-4 CAF 0.020 -R5B plan-4 CAG 0.020 -R5B plan-4 CAH 0.020 -R5B plan-4 CL0 0.020 -R5B plan-5 CA0 0.020 -R5B plan-5 CAK 0.020 -R5B plan-5 CAM 0.020 -R5B plan-5 HAG 0.020 -R5B plan-6 CAE 0.020 -R5B plan-6 CAF 0.020 -R5B plan-6 CAG 0.020 -R5B plan-6 HAM 0.020 -R5B plan-7 CAE 0.020 -R5B plan-7 CAF 0.020 -R5B plan-7 HAN 0.020 -R5B plan-7 NAD 0.020 -R5B plan-8 CAM 0.020 -R5B plan-8 CAN 0.020 -R5B plan-8 HAE 0.020 -R5B plan-8 NAA 0.020 -R5B plan-9 CA0 0.020 -R5B plan-9 CAM 0.020 -R5B plan-9 CAN 0.020 -R5B plan-9 HAF 0.020 -R5B plan-10 CCH 0.020 -R5B plan-10 CCI 0.020 -R5B plan-10 CCJ 0.020 -R5B plan-10 HBD 0.020 -R5B plan-11 CCG 0.020 -R5B plan-11 CCH 0.020 -R5B plan-11 CCI 0.020 -R5B plan-11 HBE 0.020 - -loop_ -_chem_comp_ring_atom.comp_id -_chem_comp_ring_atom.ring_serial_number -_chem_comp_ring_atom.atom_id -_chem_comp_ring_atom.is_aromatic_ring -R5B ring-1 CAK YES -R5B ring-1 CAJ YES -R5B ring-1 CAB YES -R5B ring-1 CAC YES -R5B ring-1 CAH YES -R5B ring-1 CAI YES -R5B ring-2 CAK NO -R5B ring-2 CAB NO -R5B ring-2 CA0 NO -R5B ring-2 NAA NO -R5B ring-2 CAN NO -R5B ring-2 CAM NO -R5B ring-3 CAC NO -R5B ring-3 CAH NO -R5B ring-3 CAG NO -R5B ring-3 CAF NO -R5B ring-3 CAE NO -R5B ring-3 NAD NO -R5B ring-4 NCL NO -R5B ring-4 CCK NO -R5B ring-4 CCJ NO -R5B ring-4 CCI NO -R5B ring-4 CCG NO -R5B ring-4 CCH NO -R5B ring-5 CCF NO -R5B ring-5 CCE NO -R5B ring-5 CCD NO -R5B ring-5 CCC NO -R5B ring-5 CCB NO -R5B ring-5 NCA NO -R5B ring-6 CNE YES -R5B ring-6 CNF YES -R5B ring-6 CNA YES -R5B ring-6 CNB YES -R5B ring-6 CNC YES -R5B ring-6 CND YES -R5B ring-7 NBL NO -R5B ring-7 CBK NO -R5B ring-7 CBJ NO -R5B ring-7 CBI NO -R5B ring-7 CBG NO -R5B ring-7 CBH NO -R5B ring-8 CBF NO -R5B ring-8 CBE NO -R5B ring-8 CBD NO -R5B ring-8 CBC NO -R5B ring-8 CBB NO -R5B ring-8 NBA NO - -loop_ -_acedrg_chem_comp_descriptor.comp_id -_acedrg_chem_comp_descriptor.program_name -_acedrg_chem_comp_descriptor.program_version -_acedrg_chem_comp_descriptor.type -R5B acedrg 311 'dictionary generator' -R5B 'acedrg_database' 12 'data source' -R5B rdkit 2019.09.1 'Chemoinformatics tool' -R5B servalcat 0.4.93 'optimization tool' -R5B metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RFQ.cif b/r/RFQ.cif index 04f792f714..2730c410b8 100644 --- a/r/RFQ.cif +++ b/r/RFQ.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RFQ RFQ "N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide" NON-POLYMER 54 32 . +RFQ RFQ "N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide" NON-POLYMER 53 32 . data_comp_RFQ loop_ @@ -20,73 +20,72 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFQ S01 S01 S S2 0 1.207 19.431 24.857 -RFQ C02 C02 C CR15 0 1.657 20.653 23.716 -RFQ C03 C03 C CR15 0 2.835 20.350 23.156 -RFQ C04 C04 C CR15 0 3.436 19.143 23.608 -RFQ C05 C05 C CR5 0 2.635 18.475 24.586 -RFQ C06 C06 C C 0 2.919 17.280 25.327 -RFQ N07 N07 N NH1 0 3.949 16.396 25.078 -RFQ N08 N08 N NH1 0 2.149 17.090 26.391 -RFQ C11 C11 C CR6 0 4.688 16.003 23.929 -RFQ C12 C12 C CR16 0 4.171 16.105 22.638 -RFQ C13 C13 C CR16 0 4.924 15.694 21.551 -RFQ C14 C14 C CR16 0 6.191 15.167 21.733 -RFQ C15 C15 C CR6 0 6.731 15.045 23.023 -RFQ C16 C16 C CR16 0 5.953 15.447 24.112 -RFQ C17 C17 C CH1 0 8.124 14.472 23.254 -RFQ O18 O18 O OH1 0 9.083 14.861 22.261 -RFQ S21 S21 S S2 0 6.438 5.655 20.520 -RFQ C22 C22 C CR15 0 4.896 4.990 20.095 -RFQ C23 C23 C CR15 0 3.931 5.518 20.859 -RFQ C24 C24 C CR15 0 4.357 6.491 21.806 -RFQ C25 C25 C CR5 0 5.767 6.712 21.724 -RFQ C26 C26 C C 0 6.556 7.651 22.457 -RFQ N27 N27 N NH1 0 7.919 7.740 22.232 -RFQ N28 N28 N NH1 0 5.865 8.386 23.316 -RFQ C31 C31 C CR6 0 8.923 8.721 22.480 -RFQ C32 C32 C CR16 0 10.269 8.366 22.376 -RFQ C33 C33 C CR16 0 11.254 9.318 22.604 -RFQ C34 C34 C CR16 0 10.926 10.628 22.908 -RFQ C35 C35 C CR6 0 9.586 11.000 22.987 -RFQ C36 C36 C CR16 0 8.588 10.043 22.779 -RFQ O37 O37 O O 0 9.378 12.333 23.294 -RFQ C38 C38 C CH2 0 8.060 12.956 23.355 -RFQ H02 H02 H H 0 1.140 21.419 23.528 -RFQ H03 H03 H H 0 3.219 20.928 22.516 -RFQ H04 H04 H H 0 4.279 18.847 23.314 -RFQ HN07 HN07 H H 0 4.211 15.972 25.799 -RFQ HN08 HN08 H H 0 2.270 16.353 26.877 -RFQ H12 H12 H H 0 3.309 16.460 22.505 -RFQ H13 H13 H H 0 4.570 15.775 20.681 -RFQ H14 H14 H H 0 6.693 14.892 20.981 -RFQ H16 H16 H H 0 6.304 15.384 24.984 -RFQ H17 H17 H H 0 8.457 14.823 24.115 -RFQ HO18 HO18 H H 0 8.952 14.494 21.499 -RFQ H22 H22 H H 0 4.769 4.346 19.419 -RFQ H23 H23 H H 0 3.034 5.244 20.747 -RFQ H24 H24 H H 0 3.773 6.940 22.397 -RFQ H H H H 0 8.235 7.027 21.833 -RFQ HN28 HN28 H H 0 6.302 8.901 23.886 -RFQ H32 H32 H H 0 10.509 7.477 22.180 -RFQ H33 H33 H H 0 12.160 9.069 22.548 -RFQ H34 H34 H H 0 11.607 11.268 23.054 -RFQ H36 H36 H H 0 7.686 10.290 22.821 -RFQ H38 H38 H H 0 7.505 12.616 22.623 -RFQ H38A H38A H H 0 7.627 12.707 24.199 +RFQ S01 S01 S S2 0 6.884 0.168 -0.269 +RFQ C02 C02 C CR15 0 8.397 -0.020 -1.005 +RFQ C03 C03 C CR15 0 8.697 -1.333 -1.198 +RFQ C04 C04 C CR15 0 7.672 -2.208 -0.737 +RFQ C05 C05 C CR5 0 6.583 -1.524 -0.186 +RFQ C06 C06 C C 0 5.359 -2.088 0.385 +RFQ N07 N07 N NH1 0 4.412 -1.189 0.837 +RFQ N08 N08 N NH1 0 5.267 -3.406 0.434 +RFQ C11 C11 C CR6 0 3.041 -1.262 1.214 +RFQ C12 C12 C CR16 0 2.209 -2.317 0.863 +RFQ C13 C13 C CR16 0 0.891 -2.327 1.271 +RFQ C14 C14 C CR16 0 0.390 -1.310 2.053 +RFQ C15 C15 C CR6 0 1.203 -0.247 2.429 +RFQ C16 C16 C CR16 0 2.529 -0.242 2.009 +RFQ C17 C17 C CH1 0 0.676 0.892 3.293 +RFQ O18 O18 O OH1 0 -0.221 0.465 4.328 +RFQ S21 S21 S S2 0 -6.259 -1.884 -3.308 +RFQ C22 C22 C CR15 0 -7.840 -1.524 -3.792 +RFQ C23 C23 C CR15 0 -8.177 -0.244 -3.480 +RFQ C24 C24 C CR15 0 -7.125 0.463 -2.829 +RFQ C25 C25 C CR5 0 -5.976 -0.318 -2.654 +RFQ C26 C26 C C 0 -4.708 0.021 -2.052 +RFQ N27 N27 N N -1 -4.623 1.253 -1.569 +RFQ N28 N28 N NH1 0 -3.728 -0.873 -2.029 +RFQ C31 C31 C CR6 0 -3.721 1.975 -0.729 +RFQ C32 C32 C CR16 0 -3.864 3.344 -0.732 +RFQ C33 C33 C CR16 0 -3.050 4.137 0.055 +RFQ C34 C34 C CR16 0 -2.110 3.590 0.884 +RFQ C35 C35 C CR6 0 -1.977 2.206 0.943 +RFQ C36 C36 C CR16 0 -2.779 1.397 0.148 +RFQ O37 O37 O O 0 -1.101 1.444 1.689 +RFQ C38 C38 C CH2 0 -0.013 1.982 2.482 +RFQ H02 H02 H H 0 8.955 0.695 -1.248 +RFQ H03 H03 H H 0 9.495 -1.630 -1.594 +RFQ H04 H04 H H 0 7.722 -3.140 -0.795 +RFQ HN07 HN07 H H 0 4.734 -0.376 0.894 +RFQ HN08 HN08 H H 0 4.588 -3.770 0.867 +RFQ H12 H12 H H 0 2.535 -3.013 0.323 +RFQ H13 H13 H H 0 0.331 -3.042 1.018 +RFQ H14 H14 H H 0 -0.513 -1.331 2.325 +RFQ H16 H16 H H 0 3.089 0.471 2.262 +RFQ H17 H17 H H 0 1.448 1.301 3.753 +RFQ HO18 HO18 H H 0 -0.984 0.208 4.037 +RFQ H22 H22 H H 0 -8.409 -2.135 -4.223 +RFQ H23 H23 H H 0 -9.015 0.133 -3.672 +RFQ H24 H24 H H 0 -7.194 1.352 -2.549 +RFQ HN28 HN28 H H 0 -2.915 -0.667 -1.751 +RFQ H32 H32 H H 0 -4.495 3.744 -1.306 +RFQ H33 H33 H H 0 -3.145 5.070 0.023 +RFQ H34 H34 H H 0 -1.574 4.150 1.423 +RFQ H36 H36 H H 0 -2.680 0.463 0.180 +RFQ H38 H38 H H 0 0.640 2.409 1.889 +RFQ H38A H38A H H 0 -0.361 2.667 3.090 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -RFQ S01 S[5](C[5]C[5]C)(C[5]C[5]H){2|H<1>} -RFQ C02 C[5](C[5]C[5]H)(S[5]C[5])(H){1|C<3>,1|H<1>} -RFQ C03 C[5](C[5]C[5]H)(C[5]S[5]H)(H){1|C<3>} -RFQ C04 C[5](C[5]C[5]H)(C[5]S[5]C)(H){1|H<1>} -RFQ C05 C[5](C[5]C[5]H)(S[5]C[5])(CNN){2|H<1>} -RFQ C06 C(C[5]C[5]S[5])(NC[6a]H)(NH) -RFQ N07 N(C[6a]C[6a]2)(CC[5]N)(H) -RFQ N08 N(CC[5]N)(H) +RFQ S01 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +RFQ C02 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>} +RFQ C03 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>} +RFQ C04 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +RFQ C05 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>} +RFQ C06 C(C[5a]C[5a]S[5a])(NC[6a]H)(NH) +RFQ N07 N(C[6a]C[6a]2)(CC[5a]N)(H) +RFQ N08 N(CC[5a]N)(H) RFQ C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} RFQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} RFQ C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} @@ -95,25 +94,25 @@ RFQ C15 C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|N<3>} RFQ C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} RFQ C17 C(C[6a]C[6a]2)(CHHO)(OH)(H) RFQ O18 O(CC[6a]CH)(H) -RFQ S21 S[5](C[5]C[5]C)(C[5]C[5]H){2|H<1>} -RFQ C22 C[5](C[5]C[5]H)(S[5]C[5])(H){1|C<3>,1|H<1>} -RFQ C23 C[5](C[5]C[5]H)(C[5]S[5]H)(H){1|C<3>} -RFQ C24 C[5](C[5]C[5]H)(C[5]S[5]C)(H){1|H<1>} -RFQ C25 C[5](C[5]C[5]H)(S[5]C[5])(CNN){2|H<1>} -RFQ C26 C(C[5]C[5]S[5])(NC[6a]H)(NH) -RFQ N27 N(C[6a]C[6a]2)(CC[5]N)(H) -RFQ N28 N(CC[5]N)(H) -RFQ C31 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|O<2>} +RFQ S21 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +RFQ C22 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>} +RFQ C23 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>} +RFQ C24 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +RFQ C25 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>} +RFQ C26 C(C[5a]C[5a]S[5a])(NC[6a])(NH) +RFQ N27 N(C[6a]C[6a]2)(CC[5a]N) +RFQ N28 N(CC[5a]N)(H) +RFQ C31 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,1|H<1>,1|O<2>} RFQ C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} -RFQ C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +RFQ C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<2>,1|O<2>} RFQ C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} -RFQ C35 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +RFQ C35 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<2>} RFQ C36 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} RFQ O37 O(C[6a]C[6a]2)(CCHH) RFQ C38 C(CC[6a]HO)(OC[6a])(H)2 -RFQ H02 H(C[5]C[5]S[5]) -RFQ H03 H(C[5]C[5]2) -RFQ H04 H(C[5]C[5]2) +RFQ H02 H(C[5a]C[5a]S[5a]) +RFQ H03 H(C[5a]C[5a]2) +RFQ H04 H(C[5a]C[5a]2) RFQ HN07 H(NC[6a]C) RFQ HN08 H(NC) RFQ H12 H(C[6a]C[6a]2) @@ -122,10 +121,9 @@ RFQ H14 H(C[6a]C[6a]2) RFQ H16 H(C[6a]C[6a]2) RFQ H17 H(CC[6a]CO) RFQ HO18 H(OC) -RFQ H22 H(C[5]C[5]S[5]) -RFQ H23 H(C[5]C[5]2) -RFQ H24 H(C[5]C[5]2) -RFQ H H(NC[6a]C) +RFQ H22 H(C[5a]C[5a]S[5a]) +RFQ H23 H(C[5a]C[5a]2) +RFQ H24 H(C[5a]C[5a]2) RFQ HN28 H(NC) RFQ H32 H(C[6a]C[6a]2) RFQ H33 H(C[6a]C[6a]2) @@ -144,12 +142,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFQ S01 C02 SINGLE n 1.742 0.0152 1.742 0.0152 -RFQ S01 C05 SINGLE n 1.742 0.0152 1.742 0.0152 -RFQ C02 C03 DOUBLE n 1.339 0.0100 1.339 0.0100 -RFQ C03 C04 SINGLE n 1.404 0.0200 1.404 0.0200 -RFQ C04 C05 DOUBLE n 1.409 0.0200 1.409 0.0200 -RFQ C05 C06 SINGLE n 1.407 0.0200 1.407 0.0200 +RFQ S01 C02 SINGLE y 1.698 0.0145 1.698 0.0145 +RFQ S01 C05 SINGLE y 1.720 0.0148 1.720 0.0148 +RFQ C02 C03 DOUBLE y 1.360 0.0200 1.360 0.0200 +RFQ C03 C04 SINGLE y 1.417 0.0175 1.417 0.0175 +RFQ C04 C05 DOUBLE y 1.387 0.0200 1.387 0.0200 +RFQ C05 C06 SINGLE n 1.458 0.0100 1.458 0.0100 RFQ C06 N07 SINGLE n 1.355 0.0177 1.355 0.0177 RFQ C06 N08 DOUBLE n 1.311 0.0200 1.311 0.0200 RFQ N07 C11 SINGLE n 1.412 0.0116 1.412 0.0116 @@ -162,26 +160,26 @@ RFQ C15 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 RFQ C15 C17 SINGLE n 1.515 0.0100 1.515 0.0100 RFQ C17 O18 SINGLE n 1.421 0.0163 1.421 0.0163 RFQ C17 C38 SINGLE n 1.516 0.0112 1.516 0.0112 -RFQ S21 C22 SINGLE n 1.742 0.0152 1.742 0.0152 -RFQ S21 C25 SINGLE n 1.742 0.0152 1.742 0.0152 -RFQ C22 C23 DOUBLE n 1.339 0.0100 1.339 0.0100 -RFQ C23 C24 SINGLE n 1.404 0.0200 1.404 0.0200 -RFQ C24 C25 DOUBLE n 1.409 0.0200 1.409 0.0200 -RFQ C25 C26 SINGLE n 1.407 0.0200 1.407 0.0200 -RFQ C26 N27 SINGLE n 1.355 0.0177 1.355 0.0177 -RFQ C26 N28 DOUBLE n 1.311 0.0200 1.311 0.0200 -RFQ N27 C31 SINGLE n 1.412 0.0116 1.412 0.0116 -RFQ C31 C32 DOUBLE y 1.389 0.0100 1.389 0.0100 -RFQ C31 C36 SINGLE y 1.389 0.0102 1.389 0.0102 -RFQ C32 C33 SINGLE y 1.384 0.0100 1.384 0.0100 -RFQ C33 C34 DOUBLE y 1.379 0.0110 1.379 0.0110 +RFQ S21 C22 SINGLE y 1.698 0.0145 1.698 0.0145 +RFQ S21 C25 SINGLE y 1.720 0.0148 1.720 0.0148 +RFQ C22 C23 DOUBLE y 1.360 0.0200 1.360 0.0200 +RFQ C23 C24 SINGLE y 1.417 0.0175 1.417 0.0175 +RFQ C24 C25 DOUBLE y 1.387 0.0200 1.387 0.0200 +RFQ C25 C26 SINGLE n 1.427 0.0200 1.427 0.0200 +RFQ C26 N27 SINGLE n 1.303 0.0200 1.303 0.0200 +RFQ C26 N28 DOUBLE n 1.316 0.0200 1.316 0.0200 +RFQ N27 C31 SINGLE n 1.415 0.0169 1.415 0.0169 +RFQ C31 C32 DOUBLE y 1.377 0.0200 1.377 0.0200 +RFQ C31 C36 SINGLE y 1.403 0.0200 1.403 0.0200 +RFQ C32 C33 SINGLE y 1.384 0.0180 1.384 0.0180 +RFQ C33 C34 DOUBLE y 1.368 0.0175 1.368 0.0175 RFQ C34 C35 SINGLE y 1.385 0.0121 1.385 0.0121 RFQ C35 C36 DOUBLE y 1.389 0.0100 1.389 0.0100 RFQ C35 O37 SINGLE n 1.372 0.0112 1.372 0.0112 RFQ O37 C38 SINGLE n 1.436 0.0195 1.436 0.0195 -RFQ C02 H02 SINGLE n 1.085 0.0150 0.943 0.0200 -RFQ C03 H03 SINGLE n 1.085 0.0150 0.944 0.0161 -RFQ C04 H04 SINGLE n 1.085 0.0150 0.944 0.0197 +RFQ C02 H02 SINGLE n 1.085 0.0150 0.939 0.0195 +RFQ C03 H03 SINGLE n 1.085 0.0150 0.939 0.0155 +RFQ C04 H04 SINGLE n 1.085 0.0150 0.935 0.0138 RFQ N07 HN07 SINGLE n 1.013 0.0120 0.873 0.0200 RFQ N08 HN08 SINGLE n 1.013 0.0120 0.890 0.0200 RFQ C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 @@ -190,13 +188,12 @@ RFQ C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 RFQ C16 H16 SINGLE n 1.085 0.0150 0.941 0.0133 RFQ C17 H17 SINGLE n 1.092 0.0100 0.987 0.0114 RFQ O18 HO18 SINGLE n 0.972 0.0180 0.853 0.0200 -RFQ C22 H22 SINGLE n 1.085 0.0150 0.943 0.0200 -RFQ C23 H23 SINGLE n 1.085 0.0150 0.944 0.0161 -RFQ C24 H24 SINGLE n 1.085 0.0150 0.944 0.0197 -RFQ N27 H SINGLE n 1.013 0.0120 0.873 0.0200 +RFQ C22 H22 SINGLE n 1.085 0.0150 0.939 0.0195 +RFQ C23 H23 SINGLE n 1.085 0.0150 0.939 0.0155 +RFQ C24 H24 SINGLE n 1.085 0.0150 0.935 0.0138 RFQ N28 HN28 SINGLE n 1.013 0.0120 0.890 0.0200 RFQ C32 H32 SINGLE n 1.085 0.0150 0.942 0.0189 -RFQ C33 H33 SINGLE n 1.085 0.0150 0.941 0.0137 +RFQ C33 H33 SINGLE n 1.085 0.0150 0.939 0.0125 RFQ C34 H34 SINGLE n 1.085 0.0150 0.945 0.0200 RFQ C36 H36 SINGLE n 1.085 0.0150 0.941 0.0160 RFQ C38 H38 SINGLE n 1.092 0.0100 0.980 0.0120 @@ -209,22 +206,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFQ C02 S01 C05 109.471 3.00 -RFQ S01 C02 C03 115.537 3.00 -RFQ S01 C02 H02 120.758 3.00 -RFQ C03 C02 H02 123.705 2.26 -RFQ C02 C03 C04 114.089 3.00 -RFQ C02 C03 H03 120.872 3.00 -RFQ C04 C03 H03 125.039 3.00 -RFQ C03 C04 C05 107.724 3.00 -RFQ C03 C04 H04 126.308 3.00 -RFQ C05 C04 H04 125.968 3.00 -RFQ S01 C05 C04 114.784 3.00 -RFQ S01 C05 C06 120.163 3.00 -RFQ C04 C05 C06 125.053 3.00 -RFQ C05 C06 N07 120.269 3.00 -RFQ C05 C06 N08 118.740 3.00 -RFQ N07 C06 N08 120.992 3.00 +RFQ C02 S01 C05 95.306 1.50 +RFQ S01 C02 C03 112.045 1.50 +RFQ S01 C02 H02 123.652 2.63 +RFQ C03 C02 H02 124.302 2.36 +RFQ C02 C03 C04 112.097 2.38 +RFQ C02 C03 H03 123.883 1.50 +RFQ C04 C03 H03 124.020 1.50 +RFQ C03 C04 C05 110.779 3.00 +RFQ C03 C04 H04 125.013 2.04 +RFQ C05 C04 H04 124.208 1.56 +RFQ S01 C05 C04 109.772 1.50 +RFQ S01 C05 C06 121.994 3.00 +RFQ C04 C05 C06 128.234 3.00 +RFQ C05 C06 N07 116.324 3.00 +RFQ C05 C06 N08 122.207 3.00 +RFQ N07 C06 N08 121.469 3.00 RFQ C06 N07 C11 126.777 3.00 RFQ C06 N07 HN07 117.123 3.00 RFQ C11 N07 HN07 116.100 3.00 @@ -254,44 +251,42 @@ RFQ O18 C17 C38 108.210 3.00 RFQ O18 C17 H17 108.501 1.84 RFQ C38 C17 H17 109.283 1.50 RFQ C17 O18 HO18 108.716 3.00 -RFQ C22 S21 C25 109.471 3.00 -RFQ S21 C22 C23 115.537 3.00 -RFQ S21 C22 H22 120.758 3.00 -RFQ C23 C22 H22 123.705 2.26 -RFQ C22 C23 C24 114.089 3.00 -RFQ C22 C23 H23 120.872 3.00 -RFQ C24 C23 H23 125.039 3.00 -RFQ C23 C24 C25 107.724 3.00 -RFQ C23 C24 H24 126.308 3.00 -RFQ C25 C24 H24 125.968 3.00 -RFQ S21 C25 C24 114.784 3.00 -RFQ S21 C25 C26 120.163 3.00 -RFQ C24 C25 C26 125.053 3.00 -RFQ C25 C26 N27 120.269 3.00 -RFQ C25 C26 N28 118.740 3.00 -RFQ N27 C26 N28 120.992 3.00 -RFQ C26 N27 C31 126.777 3.00 -RFQ C26 N27 H 117.123 3.00 -RFQ C31 N27 H 116.100 3.00 -RFQ C26 N28 HN28 115.294 3.00 -RFQ N27 C31 C32 119.912 3.00 -RFQ N27 C31 C36 119.912 3.00 -RFQ C32 C31 C36 120.175 1.50 -RFQ C31 C32 C33 119.723 1.50 -RFQ C31 C32 H32 120.046 1.50 -RFQ C33 C32 H32 120.231 1.50 -RFQ C32 C33 C34 121.122 1.50 -RFQ C32 C33 H33 119.482 1.50 -RFQ C34 C33 H33 119.395 1.50 -RFQ C33 C34 C35 119.252 1.50 -RFQ C33 C34 H34 120.434 1.50 -RFQ C35 C34 H34 120.313 1.50 -RFQ C34 C35 C36 120.392 1.50 -RFQ C34 C35 O37 120.556 3.00 -RFQ C36 C35 O37 119.052 3.00 -RFQ C31 C36 C35 119.335 1.50 -RFQ C31 C36 H36 120.288 1.50 -RFQ C35 C36 H36 120.376 1.50 +RFQ C22 S21 C25 95.306 1.50 +RFQ S21 C22 C23 112.045 1.50 +RFQ S21 C22 H22 123.652 2.63 +RFQ C23 C22 H22 124.302 2.36 +RFQ C22 C23 C24 112.097 2.38 +RFQ C22 C23 H23 123.883 1.50 +RFQ C24 C23 H23 124.020 1.50 +RFQ C23 C24 C25 110.779 3.00 +RFQ C23 C24 H24 125.013 2.04 +RFQ C25 C24 H24 124.208 1.56 +RFQ S21 C25 C24 109.772 1.50 +RFQ S21 C25 C26 121.026 2.69 +RFQ C24 C25 C26 129.202 3.00 +RFQ C25 C26 N27 116.744 3.00 +RFQ C25 C26 N28 123.356 3.00 +RFQ N27 C26 N28 119.900 3.00 +RFQ C26 N27 C31 122.255 3.00 +RFQ C26 N28 HN28 118.323 3.00 +RFQ N27 C31 C32 120.338 3.00 +RFQ N27 C31 C36 120.544 3.00 +RFQ C32 C31 C36 119.118 1.50 +RFQ C31 C32 C33 120.325 1.50 +RFQ C31 C32 H32 119.681 1.50 +RFQ C33 C32 H32 119.994 1.50 +RFQ C32 C33 C34 121.281 1.50 +RFQ C32 C33 H33 119.403 1.50 +RFQ C34 C33 H33 119.316 1.50 +RFQ C33 C34 C35 119.411 1.50 +RFQ C33 C34 H34 120.355 1.50 +RFQ C35 C34 H34 120.234 1.50 +RFQ C34 C35 C36 120.550 1.50 +RFQ C34 C35 O37 120.477 3.00 +RFQ C36 C35 O37 118.973 3.00 +RFQ C31 C36 C35 119.316 1.50 +RFQ C31 C36 H36 120.154 1.50 +RFQ C35 C36 H36 120.530 1.50 RFQ C35 O37 C38 117.353 2.02 RFQ C17 C38 O37 110.433 3.00 RFQ C17 C38 H38 109.646 1.50 @@ -310,61 +305,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFQ const_0 C12 C13 C14 C15 0.000 0.0 1 -RFQ const_1 H13 C13 C14 H14 0.000 0.0 1 -RFQ const_2 C13 C14 C15 C16 0.000 0.0 1 -RFQ const_3 H14 C14 C15 C17 0.000 0.0 1 -RFQ const_4 C14 C15 C16 C11 0.000 0.0 1 -RFQ const_5 C17 C15 C16 H16 0.000 0.0 1 -RFQ sp2_sp3_1 C14 C15 C17 O18 150.000 20.0 6 -RFQ sp3_sp3_1 C38 C17 O18 HO18 60.000 10.0 3 -RFQ sp3_sp3_2 O18 C17 C38 O37 60.000 10.0 3 -RFQ sp2_sp2_1 S21 C22 C23 C24 0.000 5.0 1 -RFQ sp2_sp2_2 H22 C22 C23 H23 0.000 5.0 1 -RFQ sp2_sp2_3 C22 C23 C24 C25 0.000 5.0 1 -RFQ sp2_sp2_4 H23 C23 C24 H24 0.000 5.0 1 -RFQ sp2_sp2_5 C23 C24 C25 S21 0.000 5.0 1 -RFQ sp2_sp2_6 H24 C24 C25 C26 0.000 5.0 1 -RFQ sp2_sp2_7 S01 C02 C03 C04 0.000 5.0 1 -RFQ sp2_sp2_8 H02 C02 C03 H03 0.000 5.0 1 -RFQ sp2_sp2_9 C24 C25 C26 N27 180.000 5.0 2 -RFQ sp2_sp2_10 S21 C25 C26 N28 180.000 5.0 2 -RFQ sp2_sp2_11 C25 C26 N27 C31 180.000 5.0 2 -RFQ sp2_sp2_12 N28 C26 N27 H 180.000 5.0 2 -RFQ sp2_sp2_13 C25 C26 N28 HN28 180.000 5.0 2 -RFQ sp2_sp2_14 C32 C31 N27 C26 180.000 5.0 2 -RFQ sp2_sp2_15 C36 C31 N27 H 180.000 5.0 2 -RFQ const_6 C36 C31 C32 C33 0.000 0.0 1 -RFQ const_7 N27 C31 C32 H32 0.000 0.0 1 -RFQ const_8 C32 C31 C36 C35 0.000 0.0 1 -RFQ const_9 N27 C31 C36 H36 0.000 0.0 1 -RFQ const_10 C31 C32 C33 C34 0.000 0.0 1 -RFQ const_11 H32 C32 C33 H33 0.000 0.0 1 -RFQ const_12 C32 C33 C34 C35 0.000 0.0 1 -RFQ const_13 H33 C33 C34 H34 0.000 0.0 1 -RFQ const_14 C33 C34 C35 C36 0.000 0.0 1 -RFQ const_15 H34 C34 C35 O37 0.000 0.0 1 -RFQ const_16 C34 C35 C36 C31 0.000 0.0 1 -RFQ const_17 O37 C35 C36 H36 0.000 0.0 1 -RFQ sp2_sp2_16 C34 C35 O37 C38 180.000 5.0 2 -RFQ sp2_sp2_17 C02 C03 C04 C05 0.000 5.0 1 -RFQ sp2_sp2_18 H03 C03 C04 H04 0.000 5.0 1 -RFQ sp2_sp3_2 C17 C38 O37 C35 180.000 20.0 3 -RFQ sp2_sp2_19 C03 C04 C05 S01 0.000 5.0 1 -RFQ sp2_sp2_20 H04 C04 C05 C06 0.000 5.0 1 -RFQ sp2_sp2_21 C04 C05 C06 N07 180.000 5.0 2 -RFQ sp2_sp2_22 S01 C05 C06 N08 180.000 5.0 2 -RFQ sp2_sp2_23 C05 C06 N07 C11 180.000 5.0 2 -RFQ sp2_sp2_24 N08 C06 N07 HN07 180.000 5.0 2 -RFQ sp2_sp2_25 C05 C06 N08 HN08 180.000 5.0 2 -RFQ sp2_sp2_26 C12 C11 N07 C06 180.000 5.0 2 -RFQ sp2_sp2_27 C16 C11 N07 HN07 180.000 5.0 2 -RFQ const_18 C12 C11 C16 C15 0.000 0.0 1 -RFQ const_19 N07 C11 C16 H16 0.000 0.0 1 -RFQ const_20 C16 C11 C12 C13 0.000 0.0 1 -RFQ const_21 N07 C11 C12 H12 0.000 0.0 1 -RFQ const_22 C11 C12 C13 C14 0.000 0.0 1 -RFQ const_23 H12 C12 C13 H13 0.000 0.0 1 +RFQ const_0 C03 C02 S01 C05 0.000 0.0 1 +RFQ const_1 C06 C05 S01 C02 180.000 0.0 1 +RFQ const_2 C12 C13 C14 C15 0.000 0.0 1 +RFQ const_3 C13 C14 C15 C17 180.000 0.0 1 +RFQ const_4 C17 C15 C16 C11 180.000 0.0 1 +RFQ sp2_sp3_1 C14 C15 C17 O18 150.000 20.0 6 +RFQ sp3_sp3_1 C38 C17 O18 HO18 60.000 10.0 3 +RFQ sp3_sp3_2 O18 C17 C38 O37 60.000 10.0 3 +RFQ const_5 C23 C22 S21 C25 0.000 0.0 1 +RFQ const_6 C26 C25 S21 C22 180.000 0.0 1 +RFQ const_7 S21 C22 C23 C24 0.000 0.0 1 +RFQ const_8 C22 C23 C24 C25 0.000 0.0 1 +RFQ const_9 C23 C24 C25 C26 180.000 0.0 1 +RFQ const_10 S01 C02 C03 C04 0.000 0.0 1 +RFQ sp2_sp2_1 S21 C25 C26 N27 0.000 5.0 2 +RFQ sp2_sp2_2 N28 C26 N27 C31 0.000 5.0 2 +RFQ sp2_sp2_3 N27 C26 N28 HN28 0.000 5.0 2 +RFQ sp2_sp2_4 C32 C31 N27 C26 180.000 5.0 2 +RFQ const_11 N27 C31 C32 C33 180.000 0.0 1 +RFQ const_12 N27 C31 C36 C35 180.000 0.0 1 +RFQ const_13 C31 C32 C33 C34 0.000 0.0 1 +RFQ const_14 C32 C33 C34 C35 0.000 0.0 1 +RFQ const_15 C33 C34 C35 O37 180.000 0.0 1 +RFQ const_16 O37 C35 C36 C31 180.000 0.0 1 +RFQ sp2_sp2_5 C34 C35 O37 C38 180.000 5.0 2 +RFQ const_17 C02 C03 C04 C05 0.000 0.0 1 +RFQ sp2_sp3_2 C17 C38 O37 C35 180.000 20.0 3 +RFQ const_18 C03 C04 C05 C06 180.000 0.0 1 +RFQ sp2_sp2_6 S01 C05 C06 N07 0.000 5.0 2 +RFQ sp2_sp2_7 N08 C06 N07 C11 0.000 5.0 2 +RFQ sp2_sp2_8 N07 C06 N08 HN08 0.000 5.0 2 +RFQ sp2_sp2_9 C12 C11 N07 C06 180.000 5.0 2 +RFQ const_19 N07 C11 C16 C15 180.000 0.0 1 +RFQ const_20 N07 C11 C12 C13 180.000 0.0 1 +RFQ const_21 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -381,100 +356,82 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RFQ plan-1 C11 0.020 -RFQ plan-1 C12 0.020 -RFQ plan-1 C13 0.020 -RFQ plan-1 C14 0.020 -RFQ plan-1 C15 0.020 -RFQ plan-1 C16 0.020 -RFQ plan-1 C17 0.020 -RFQ plan-1 H12 0.020 -RFQ plan-1 H13 0.020 -RFQ plan-1 H14 0.020 -RFQ plan-1 H16 0.020 -RFQ plan-1 N07 0.020 -RFQ plan-2 C31 0.020 -RFQ plan-2 C32 0.020 -RFQ plan-2 C33 0.020 -RFQ plan-2 C34 0.020 -RFQ plan-2 C35 0.020 -RFQ plan-2 C36 0.020 -RFQ plan-2 H32 0.020 -RFQ plan-2 H33 0.020 -RFQ plan-2 H34 0.020 -RFQ plan-2 H36 0.020 -RFQ plan-2 N27 0.020 -RFQ plan-2 O37 0.020 -RFQ plan-3 C02 0.020 -RFQ plan-3 C03 0.020 -RFQ plan-3 H02 0.020 -RFQ plan-3 S01 0.020 -RFQ plan-4 C02 0.020 -RFQ plan-4 C03 0.020 -RFQ plan-4 C04 0.020 -RFQ plan-4 H03 0.020 -RFQ plan-5 C03 0.020 -RFQ plan-5 C04 0.020 -RFQ plan-5 C05 0.020 -RFQ plan-5 H04 0.020 -RFQ plan-6 C04 0.020 -RFQ plan-6 C05 0.020 -RFQ plan-6 C06 0.020 -RFQ plan-6 S01 0.020 -RFQ plan-7 C05 0.020 -RFQ plan-7 C06 0.020 -RFQ plan-7 N07 0.020 -RFQ plan-7 N08 0.020 -RFQ plan-8 C06 0.020 -RFQ plan-8 C11 0.020 -RFQ plan-8 HN07 0.020 -RFQ plan-8 N07 0.020 -RFQ plan-9 C22 0.020 -RFQ plan-9 C23 0.020 -RFQ plan-9 H22 0.020 -RFQ plan-9 S21 0.020 -RFQ plan-10 C22 0.020 -RFQ plan-10 C23 0.020 -RFQ plan-10 C24 0.020 -RFQ plan-10 H23 0.020 -RFQ plan-11 C23 0.020 -RFQ plan-11 C24 0.020 -RFQ plan-11 C25 0.020 -RFQ plan-11 H24 0.020 -RFQ plan-12 C24 0.020 -RFQ plan-12 C25 0.020 -RFQ plan-12 C26 0.020 -RFQ plan-12 S21 0.020 -RFQ plan-13 C25 0.020 -RFQ plan-13 C26 0.020 -RFQ plan-13 N27 0.020 -RFQ plan-13 N28 0.020 -RFQ plan-14 C26 0.020 -RFQ plan-14 C31 0.020 -RFQ plan-14 H 0.020 -RFQ plan-14 N27 0.020 +RFQ plan-1 C02 0.020 +RFQ plan-1 C03 0.020 +RFQ plan-1 C04 0.020 +RFQ plan-1 C05 0.020 +RFQ plan-1 C06 0.020 +RFQ plan-1 H02 0.020 +RFQ plan-1 H03 0.020 +RFQ plan-1 H04 0.020 +RFQ plan-1 S01 0.020 +RFQ plan-2 C11 0.020 +RFQ plan-2 C12 0.020 +RFQ plan-2 C13 0.020 +RFQ plan-2 C14 0.020 +RFQ plan-2 C15 0.020 +RFQ plan-2 C16 0.020 +RFQ plan-2 C17 0.020 +RFQ plan-2 H12 0.020 +RFQ plan-2 H13 0.020 +RFQ plan-2 H14 0.020 +RFQ plan-2 H16 0.020 +RFQ plan-2 N07 0.020 +RFQ plan-3 C22 0.020 +RFQ plan-3 C23 0.020 +RFQ plan-3 C24 0.020 +RFQ plan-3 C25 0.020 +RFQ plan-3 C26 0.020 +RFQ plan-3 H22 0.020 +RFQ plan-3 H23 0.020 +RFQ plan-3 H24 0.020 +RFQ plan-3 S21 0.020 +RFQ plan-4 C31 0.020 +RFQ plan-4 C32 0.020 +RFQ plan-4 C33 0.020 +RFQ plan-4 C34 0.020 +RFQ plan-4 C35 0.020 +RFQ plan-4 C36 0.020 +RFQ plan-4 H32 0.020 +RFQ plan-4 H33 0.020 +RFQ plan-4 H34 0.020 +RFQ plan-4 H36 0.020 +RFQ plan-4 N27 0.020 +RFQ plan-4 O37 0.020 +RFQ plan-5 C05 0.020 +RFQ plan-5 C06 0.020 +RFQ plan-5 N07 0.020 +RFQ plan-5 N08 0.020 +RFQ plan-6 C06 0.020 +RFQ plan-6 C11 0.020 +RFQ plan-6 HN07 0.020 +RFQ plan-6 N07 0.020 +RFQ plan-7 C25 0.020 +RFQ plan-7 C26 0.020 +RFQ plan-7 N27 0.020 +RFQ 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 -RFQ ring-1 S01 NO -RFQ ring-1 C02 NO -RFQ ring-1 C03 NO -RFQ ring-1 C04 NO -RFQ ring-1 C05 NO +RFQ ring-1 S01 YES +RFQ ring-1 C02 YES +RFQ ring-1 C03 YES +RFQ ring-1 C04 YES +RFQ ring-1 C05 YES RFQ ring-2 C11 YES RFQ ring-2 C12 YES RFQ ring-2 C13 YES RFQ ring-2 C14 YES RFQ ring-2 C15 YES RFQ ring-2 C16 YES -RFQ ring-3 S21 NO -RFQ ring-3 C22 NO -RFQ ring-3 C23 NO -RFQ ring-3 C24 NO -RFQ ring-3 C25 NO +RFQ ring-3 S21 YES +RFQ ring-3 C22 YES +RFQ ring-3 C23 YES +RFQ ring-3 C24 YES +RFQ ring-3 C25 YES RFQ ring-4 C31 YES RFQ ring-4 C32 YES RFQ ring-4 C33 YES @@ -501,7 +458,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RFQ acedrg 290 "dictionary generator" +RFQ acedrg 314 "dictionary generator" RFQ acedrg_database 12 "data source" -RFQ rdkit 2019.09.1 "Chemoinformatics tool" -RFQ servalcat 0.4.57 'optimization tool' +RFQ rdkit 2023.03.3 "Chemoinformatics tool" +RFQ servalcat 0.4.102 'optimization tool' diff --git a/r/RNG.cif b/r/RNG.cif index 90396eba64..9c7eb15728 100644 --- a/r/RNG.cif +++ b/r/RNG.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 -RNG RNG "(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT" NON-POLYMER 32 16 . -# +RNG RNG "(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT" NON-POLYMER 32 17 . + data_comp_RNG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RNG O O O 0 6.754 1.093 -0.895 -RNG C C C1 0 5.982 0.590 -1.642 -RNG CA C CH2 0 4.656 0.019 -1.275 -RNG CH C CH1 0 4.501 -1.482 -1.581 -RNG CG C CH2 0 5.406 -2.380 -0.751 -RNG CF C CH2 0 4.963 -2.457 0.702 -RNG CE C CH2 0 3.521 -2.912 0.788 -RNG N1 N NR6 0 2.613 -2.118 -0.088 -RNG C1 C C 0 1.307 -1.782 0.384 -RNG O1 O O 0 0.883 -2.254 1.435 -RNG CD C CH2 0 0.467 -0.809 -0.400 -RNG CC C CH2 0 -0.138 -1.420 -1.664 -RNG CB C CH2 0 0.795 -2.339 -2.450 -RNG C2 C C 0 2.200 -1.808 -2.556 -RNG O2 O O 0 2.589 -1.304 -3.606 -RNG N2 N NR6 0 3.062 -1.867 -1.418 -RNG H H H 0 6.229 0.549 -2.542 -RNG HA1 H H 0 3.964 0.513 -1.761 -RNG HA2 H H 0 4.507 0.171 -0.321 -RNG HH H H 0 4.761 -1.614 -2.523 -RNG HG1 H H 0 5.401 -3.273 -1.137 -RNG HG2 H H 0 6.318 -2.044 -0.794 -RNG HF1 H H 0 5.057 -1.572 1.128 -RNG HF2 H H 0 5.538 -3.094 1.189 -RNG HE1 H H 0 3.226 -2.841 1.718 -RNG HE2 H H 0 3.464 -3.854 0.527 -RNG HD1 H H 0 1.010 -0.032 -0.649 -RNG HD2 H H 0 -0.260 -0.484 0.171 -RNG HC1 H H 0 -0.421 -0.690 -2.253 -RNG HC2 H H 0 -0.932 -1.934 -1.407 -RNG HB1 H H 0 0.432 -2.457 -3.353 -RNG HB2 H H 0 0.808 -3.223 -2.026 +RNG O O O O 0 -3.495 1.740 -2.010 +RNG C C C C 0 -2.700 2.086 -1.100 +RNG CA CA C CH2 0 -1.424 1.275 -0.919 +RNG CH CH C CH1 0 -1.442 0.271 0.253 +RNG CG CG C CH2 0 -2.337 -0.977 0.081 +RNG CF CF C CH2 0 -1.731 -2.038 -0.836 +RNG CE CE C CH2 0 -0.313 -2.387 -0.413 +RNG N1 N1 N NR6 0 0.555 -1.188 -0.169 +RNG C1 C1 C C 0 1.940 -1.268 -0.543 +RNG O1 O1 O O 0 2.443 -2.322 -0.889 +RNG CD CD C CH2 0 2.778 0.000 -0.537 +RNG CC CC C CH2 0 3.187 0.466 0.857 +RNG CB CB C CH2 0 2.123 0.296 1.938 +RNG C2 C2 C C 0 0.726 0.714 1.502 +RNG O2 O2 O O 0 0.256 1.752 1.933 +RNG N2 N2 N NR6 0 -0.018 -0.108 0.571 +RNG OXT OXT O OC -1 -2.894 3.061 -0.331 +RNG HA1 HA1 H H 0 -0.693 1.914 -0.781 +RNG HA2 HA2 H H 0 -1.241 0.798 -1.757 +RNG HH HH H H 0 -1.808 0.754 1.033 +RNG HG1 HG1 H H 0 -3.208 -0.697 -0.281 +RNG HG2 HG2 H H 0 -2.499 -1.371 0.967 +RNG HF1 HF1 H H 0 -1.723 -1.705 -1.764 +RNG HF2 HF2 H H 0 -2.288 -2.851 -0.810 +RNG HE1 HE1 H H 0 0.088 -2.952 -1.112 +RNG HE2 HE2 H H 0 -0.347 -2.918 0.415 +RNG HD1 HD1 H H 0 2.273 0.716 -0.976 +RNG HD2 HD2 H H 0 3.587 -0.156 -1.068 +RNG HC1 HC1 H H 0 3.428 1.415 0.807 +RNG HC2 HC2 H H 0 3.987 -0.032 1.128 +RNG HB1 HB1 H H 0 2.377 0.835 2.717 +RNG HB2 HB2 H H 0 2.107 -0.640 2.228 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RNG O O(CCO) +RNG C C(CC[6]HH)(O)2 +RNG CA C(C[6]C[6]N[6]H)(COO)(H)2 +RNG CH C[6](C[6]C[6]HH)(N[6]N[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +RNG CG C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|N<3>,2|H<1>} +RNG CF 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>} +RNG CE C[6](C[6]C[6]HH)(N[6]N[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +RNG N1 N[6](C[6]C[6]HH)(N[6]C[6]C)(CCO){2|C<4>,3|H<1>} +RNG C1 C(N[6]C[6]N[6])(CCHH)(O) +RNG O1 O(CN[6]C) +RNG CD C(CN[6]O)(CCHH)(H)2 +RNG CC C(CCHH)2(H)2 +RNG CB C(CN[6]O)(CCHH)(H)2 +RNG C2 C(N[6]C[6]N[6])(CCHH)(O) +RNG O2 O(CN[6]C) +RNG N2 N[6](C[6]C[6]CH)(N[6]C[6]C)(CCO){1|C<4>,4|H<1>} +RNG OXT O(CCO) +RNG HA1 H(CC[6]CH) +RNG HA2 H(CC[6]CH) +RNG HH H(C[6]C[6]N[6]C) +RNG HG1 H(C[6]C[6]2H) +RNG HG2 H(C[6]C[6]2H) +RNG HF1 H(C[6]C[6]2H) +RNG HF2 H(C[6]C[6]2H) +RNG HE1 H(C[6]C[6]N[6]H) +RNG HE2 H(C[6]C[6]N[6]H) +RNG HD1 H(CCCH) +RNG HD2 H(CCCH) +RNG HC1 H(CCCH) +RNG HC2 H(CCCH) +RNG HB1 H(CCCH) +RNG HB2 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 -RNG O C DOUBLE n 1.186 0.0167 1.186 0.0167 -RNG C CA SINGLE n 1.490 0.0115 1.490 0.0115 -RNG CA CH SINGLE n 1.538 0.0100 1.538 0.0100 -RNG CH CG SINGLE n 1.520 0.0100 1.520 0.0100 -RNG CH N2 SINGLE n 1.487 0.0123 1.487 0.0123 -RNG CG CF SINGLE n 1.523 0.0123 1.523 0.0123 -RNG CF CE SINGLE n 1.515 0.0113 1.515 0.0113 -RNG CE N1 SINGLE n 1.475 0.0145 1.475 0.0145 -RNG N1 C1 SINGLE n 1.395 0.0192 1.395 0.0192 -RNG N1 N2 SINGLE n 1.412 0.0111 1.412 0.0111 -RNG C1 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -RNG C1 CD SINGLE n 1.503 0.0187 1.503 0.0187 -RNG CD CC SINGLE n 1.528 0.0100 1.528 0.0100 -RNG CC CB SINGLE n 1.528 0.0100 1.528 0.0100 -RNG CB C2 SINGLE n 1.503 0.0187 1.503 0.0187 -RNG C2 O2 DOUBLE n 1.226 0.0100 1.226 0.0100 -RNG C2 N2 SINGLE n 1.395 0.0192 1.395 0.0192 -RNG C H SINGLE n 1.082 0.0130 0.934 0.0100 -RNG CA HA1 SINGLE n 1.089 0.0100 0.979 0.0200 -RNG CA HA2 SINGLE n 1.089 0.0100 0.979 0.0200 -RNG CH HH SINGLE n 1.089 0.0100 0.986 0.0126 -RNG CG HG1 SINGLE n 1.089 0.0100 0.973 0.0141 -RNG CG HG2 SINGLE n 1.089 0.0100 0.973 0.0141 -RNG CF HF1 SINGLE n 1.089 0.0100 0.987 0.0100 -RNG CF HF2 SINGLE n 1.089 0.0100 0.987 0.0100 -RNG CE HE1 SINGLE n 1.089 0.0100 0.979 0.0148 -RNG CE HE2 SINGLE n 1.089 0.0100 0.979 0.0148 -RNG CD HD1 SINGLE n 1.089 0.0100 0.980 0.0160 -RNG CD HD2 SINGLE n 1.089 0.0100 0.980 0.0160 -RNG CC HC1 SINGLE n 1.089 0.0100 0.980 0.0178 -RNG CC HC2 SINGLE n 1.089 0.0100 0.980 0.0178 -RNG CB HB1 SINGLE n 1.089 0.0100 0.980 0.0160 -RNG CB HB2 SINGLE n 1.089 0.0100 0.980 0.0160 +RNG O C DOUBLE n 1.257 0.0107 1.257 0.0107 +RNG C CA SINGLE n 1.522 0.0100 1.522 0.0100 +RNG CA CH SINGLE n 1.533 0.0131 1.533 0.0131 +RNG CH CG SINGLE n 1.529 0.0154 1.529 0.0154 +RNG CH N2 SINGLE n 1.483 0.0133 1.483 0.0133 +RNG CG CF SINGLE n 1.525 0.0100 1.525 0.0100 +RNG CF CE SINGLE n 1.514 0.0200 1.514 0.0200 +RNG CE N1 SINGLE n 1.486 0.0114 1.486 0.0114 +RNG N1 C1 SINGLE n 1.386 0.0200 1.386 0.0200 +RNG N1 N2 SINGLE n 1.401 0.0125 1.401 0.0125 +RNG C1 O1 DOUBLE n 1.216 0.0102 1.216 0.0102 +RNG C1 CD SINGLE n 1.512 0.0191 1.512 0.0191 +RNG CD CC SINGLE n 1.516 0.0200 1.516 0.0200 +RNG CC CB SINGLE n 1.516 0.0200 1.516 0.0200 +RNG CB C2 SINGLE n 1.512 0.0191 1.512 0.0191 +RNG C2 O2 DOUBLE n 1.216 0.0102 1.216 0.0102 +RNG C2 N2 SINGLE n 1.386 0.0200 1.386 0.0200 +RNG C OXT SINGLE n 1.257 0.0107 1.257 0.0107 +RNG CA HA1 SINGLE n 1.092 0.0100 0.981 0.0118 +RNG CA HA2 SINGLE n 1.092 0.0100 0.981 0.0118 +RNG CH HH SINGLE n 1.092 0.0100 0.989 0.0177 +RNG CG HG1 SINGLE n 1.092 0.0100 0.983 0.0113 +RNG CG HG2 SINGLE n 1.092 0.0100 0.983 0.0113 +RNG CF HF1 SINGLE n 1.092 0.0100 0.986 0.0100 +RNG CF HF2 SINGLE n 1.092 0.0100 0.986 0.0100 +RNG CE HE1 SINGLE n 1.092 0.0100 0.984 0.0100 +RNG CE HE2 SINGLE n 1.092 0.0100 0.984 0.0100 +RNG CD HD1 SINGLE n 1.092 0.0100 0.980 0.0200 +RNG CD HD2 SINGLE n 1.092 0.0100 0.980 0.0200 +RNG CC HC1 SINGLE n 1.092 0.0100 0.980 0.0174 +RNG CC HC2 SINGLE n 1.092 0.0100 0.980 0.0174 +RNG CB HB1 SINGLE n 1.092 0.0100 0.980 0.0200 +RNG CB HB2 SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -103,69 +141,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RNG O C CA 125.919 1.50 -RNG O C H 117.022 1.50 -RNG CA C H 117.059 1.50 -RNG C CA CH 113.355 2.65 -RNG C CA HA1 108.626 1.50 -RNG C CA HA2 108.626 1.50 -RNG CH CA HA1 109.200 1.50 -RNG CH CA HA2 109.200 1.50 -RNG HA1 CA HA2 107.652 1.50 -RNG CA CH CG 112.875 1.78 -RNG CA CH N2 110.271 2.01 -RNG CA CH HH 107.407 1.50 -RNG CG CH N2 110.160 1.50 -RNG CG CH HH 107.540 1.50 -RNG N2 CH HH 108.272 1.50 -RNG CH CG CF 112.051 1.50 -RNG CH CG HG1 109.019 1.50 -RNG CH CG HG2 109.019 1.50 -RNG CF CG HG1 109.564 1.50 -RNG CF CG HG2 109.564 1.50 -RNG HG1 CG HG2 107.988 1.50 -RNG CG CF CE 110.340 1.50 -RNG CG CF HF1 109.477 1.50 -RNG CG CF HF2 109.477 1.50 -RNG CE CF HF1 109.398 1.50 -RNG CE CF HF2 109.398 1.50 -RNG HF1 CF HF2 108.022 1.50 -RNG CF CE N1 110.443 2.25 -RNG CF CE HE1 109.572 1.50 -RNG CF CE HE2 109.572 1.50 -RNG N1 CE HE1 109.017 1.50 -RNG N1 CE HE2 109.017 1.50 -RNG HE1 CE HE2 108.200 1.50 -RNG CE N1 C1 121.383 3.00 -RNG CE N1 N2 119.308 3.00 -RNG C1 N1 N2 119.308 3.00 -RNG N1 C1 O1 119.672 1.51 -RNG N1 C1 CD 118.430 1.61 -RNG O1 C1 CD 121.898 1.81 -RNG C1 CD CC 113.384 1.85 -RNG C1 CD HD1 108.715 2.56 -RNG C1 CD HD2 108.715 2.56 -RNG CC CD HD1 108.681 1.50 -RNG CC CD HD2 108.681 1.50 -RNG HD1 CD HD2 107.207 1.81 -RNG CD CC CB 113.440 2.25 -RNG CD CC HC1 107.597 1.50 -RNG CD CC HC2 107.597 1.50 -RNG CB CC HC1 107.597 1.50 -RNG CB CC HC2 107.597 1.50 -RNG HC1 CC HC2 107.646 1.50 -RNG CC CB C2 113.384 1.85 -RNG CC CB HB1 108.681 1.50 -RNG CC CB HB2 108.681 1.50 -RNG C2 CB HB1 108.715 2.56 -RNG C2 CB HB2 108.715 2.56 -RNG HB1 CB HB2 107.207 1.81 -RNG CB C2 O2 121.898 1.81 -RNG CB C2 N2 118.430 1.61 -RNG O2 C2 N2 119.672 1.51 -RNG CH N2 N1 119.308 3.00 -RNG CH N2 C2 121.383 3.00 -RNG N1 N2 C2 119.308 3.00 +RNG O C CA 117.999 1.50 +RNG O C OXT 124.003 2.12 +RNG CA C OXT 117.999 1.50 +RNG C CA CH 113.968 2.60 +RNG C CA HA1 107.478 3.00 +RNG C CA HA2 107.478 3.00 +RNG CH CA HA1 108.954 1.50 +RNG CH CA HA2 108.954 1.50 +RNG HA1 CA HA2 107.467 3.00 +RNG CA CH CG 114.384 3.00 +RNG CA CH N2 108.463 1.50 +RNG CA CH HH 107.917 1.50 +RNG CG CH N2 110.539 1.50 +RNG CG CH HH 107.525 1.50 +RNG N2 CH HH 108.204 1.57 +RNG CH CG CF 112.023 1.51 +RNG CH CG HG1 109.078 1.50 +RNG CH CG HG2 109.078 1.50 +RNG CF CG HG1 109.564 1.50 +RNG CF CG HG2 109.564 1.50 +RNG HG1 CG HG2 108.013 1.50 +RNG CG CF CE 110.289 1.78 +RNG CG CF HF1 109.477 1.50 +RNG CG CF HF2 109.477 1.50 +RNG CE CF HF1 109.382 1.50 +RNG CE CF HF2 109.382 1.50 +RNG HF1 CF HF2 107.996 1.76 +RNG CF CE N1 110.120 2.97 +RNG CF CE HE1 109.566 1.50 +RNG CF CE HE2 109.566 1.50 +RNG N1 CE HE1 109.443 2.04 +RNG N1 CE HE2 109.443 2.04 +RNG HE1 CE HE2 108.223 1.50 +RNG CE N1 C1 120.808 3.00 +RNG CE N1 N2 118.126 3.00 +RNG C1 N1 N2 121.065 3.00 +RNG N1 C1 O1 120.109 2.09 +RNG N1 C1 CD 117.927 3.00 +RNG O1 C1 CD 121.975 1.50 +RNG C1 CD CC 112.600 2.51 +RNG C1 CD HD1 108.715 3.00 +RNG C1 CD HD2 108.715 3.00 +RNG CC CD HD1 108.844 1.50 +RNG CC CD HD2 108.844 1.50 +RNG HD1 CD HD2 107.483 2.07 +RNG CD CC CB 113.421 1.54 +RNG CD CC HC1 108.070 1.86 +RNG CD CC HC2 108.070 1.86 +RNG CB CC HC1 108.070 1.86 +RNG CB CC HC2 108.070 1.86 +RNG HC1 CC HC2 107.566 1.82 +RNG CC CB C2 112.600 2.51 +RNG CC CB HB1 108.844 1.50 +RNG CC CB HB2 108.844 1.50 +RNG C2 CB HB1 108.715 3.00 +RNG C2 CB HB2 108.715 3.00 +RNG HB1 CB HB2 107.483 2.07 +RNG CB C2 O2 121.970 1.50 +RNG CB C2 N2 117.927 3.00 +RNG O2 C2 N2 120.114 2.09 +RNG CH N2 N1 118.365 3.00 +RNG CH N2 C2 120.330 2.26 +RNG N1 N2 C2 121.304 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -176,20 +215,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RNG sp3_sp3_37 CB CC CD C1 180.000 10.0 3 -RNG sp3_sp3_46 C2 CB CC CD 180.000 10.0 3 -RNG sp2_sp3_26 O2 C2 CB CC 120.000 10.0 6 -RNG sp2_sp2_9 CB C2 N2 CH 180.000 5.0 2 -RNG sp2_sp3_8 O C CA CH 120.000 10.0 6 -RNG sp3_sp3_28 C CA CH CG 180.000 10.0 3 -RNG sp2_sp3_17 C2 N2 CH CA -60.000 10.0 6 -RNG sp3_sp3_2 CF CG CH CA 180.000 10.0 3 -RNG sp3_sp3_10 CE CF CG CH -60.000 10.0 3 -RNG sp3_sp3_19 N1 CE CF CG 60.000 10.0 3 -RNG sp2_sp3_4 C1 N1 CE CF 180.000 10.0 6 -RNG sp2_sp2_4 C1 N1 N2 C2 0.000 5.0 2 -RNG sp2_sp2_7 O1 C1 N1 CE 0.000 5.0 2 -RNG sp2_sp3_23 O1 C1 CD CC -60.000 10.0 6 +RNG sp3_sp3_1 CB CC CD C1 180.000 10.0 3 +RNG sp3_sp3_2 C2 CB CC CD 180.000 10.0 3 +RNG sp2_sp3_1 O2 C2 CB CC 120.000 20.0 6 +RNG sp2_sp2_1 CB C2 N2 CH 180.000 5.0 2 +RNG sp2_sp3_2 O C CA CH 120.000 20.0 6 +RNG sp3_sp3_3 C CA CH CG 180.000 10.0 3 +RNG sp2_sp3_3 C2 N2 CH CA -60.000 20.0 6 +RNG sp3_sp3_4 CF CG CH CA 180.000 10.0 3 +RNG sp3_sp3_5 CE CF CG CH -60.000 10.0 3 +RNG sp3_sp3_6 N1 CE CF CG 60.000 10.0 3 +RNG sp2_sp3_4 C1 N1 CE CF 180.000 20.0 6 +RNG sp2_sp2_2 C1 N1 N2 C2 0.000 5.0 1 +RNG sp2_sp2_3 O1 C1 N1 CE 0.000 5.0 2 +RNG sp2_sp3_5 O1 C1 CD CC -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -198,51 +238,66 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RNG chir_1 CH N2 CA CG negative +RNG chir_1 CH N2 CA CG 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 -RNG plan-1 C 0.020 -RNG plan-1 CA 0.020 -RNG plan-1 H 0.020 -RNG plan-1 O 0.020 -RNG plan-2 C1 0.020 -RNG plan-2 CE 0.020 -RNG plan-2 N1 0.020 -RNG plan-2 N2 0.020 -RNG plan-3 C1 0.020 -RNG plan-3 CD 0.020 -RNG plan-3 N1 0.020 -RNG plan-3 O1 0.020 -RNG plan-4 C2 0.020 -RNG plan-4 CB 0.020 -RNG plan-4 N2 0.020 -RNG plan-4 O2 0.020 -RNG plan-5 C2 0.020 -RNG plan-5 CH 0.020 -RNG plan-5 N1 0.020 -RNG plan-5 N2 0.020 +RNG plan-1 C 0.020 +RNG plan-1 CA 0.020 +RNG plan-1 O 0.020 +RNG plan-1 OXT 0.020 +RNG plan-2 C1 0.020 +RNG plan-2 CE 0.020 +RNG plan-2 N1 0.020 +RNG plan-2 N2 0.020 +RNG plan-3 C1 0.020 +RNG plan-3 CD 0.020 +RNG plan-3 N1 0.020 +RNG plan-3 O1 0.020 +RNG plan-4 C2 0.020 +RNG plan-4 CB 0.020 +RNG plan-4 N2 0.020 +RNG plan-4 O2 0.020 +RNG plan-5 C2 0.020 +RNG plan-5 CH 0.020 +RNG plan-5 N1 0.020 +RNG 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 +RNG ring-1 CH NO +RNG ring-1 CG NO +RNG ring-1 CF NO +RNG ring-1 CE NO +RNG ring-1 N1 NO +RNG ring-1 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 -RNG SMILES ACDLabs 10.04 O=C1N2N(C(=O)CCC1)C(CCC2)CC=O -RNG SMILES_CANONICAL CACTVS 3.341 O=CC[C@H]1CCCN2N1C(=O)CCCC2=O -RNG SMILES CACTVS 3.341 O=CC[CH]1CCCN2N1C(=O)CCCC2=O -RNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@@H](N2C(=O)CCCC(=O)N2C1)CC=O -RNG SMILES "OpenEye OEToolkits" 1.5.0 C1CC(N2C(=O)CCCC(=O)N2C1)CC=O -RNG InChI InChI 1.03 InChI=1S/C11H16N2O3/c14-8-6-9-3-2-7-12-10(15)4-1-5-11(16)13(9)12/h8-9H,1-7H2/t9-/m1/s1 -RNG InChIKey InChI 1.03 UXHNEWYVEHCDHV-SECBINFHSA-N +RNG SMILES ACDLabs 10.04 "O=C1N2N(C(=O)CCC1)C(CCC2)CC=O" +RNG InChI InChI 1.06 "InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1" +RNG InChIKey InChI 1.06 PDRXEYTZAMUQQR-MRVPVSSYSA-N +RNG SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H]1CCCN2N1C(=O)CCCC2=O" +RNG SMILES CACTVS 3.385 "OC(=O)C[CH]1CCCN2N1C(=O)CCCC2=O" +RNG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@H](N2C(=O)CCCC(=O)N2C1)CC(=O)O" +RNG SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(N2C(=O)CCCC(=O)N2C1)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 -RNG acedrg 243 "dictionary generator" -RNG acedrg_database 11 "data source" -RNG rdkit 2017.03.2 "Chemoinformatics tool" -RNG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RNG acedrg 314 "dictionary generator" +RNG acedrg_database 12 "data source" +RNG rdkit 2023.03.3 "Chemoinformatics tool" +RNG servalcat 0.4.102 'optimization tool' diff --git a/s/S7Z.cif b/s/S7Z.cif index 608d82dd5b..3e232148a6 100644 --- a/s/S7Z.cif +++ b/s/S7Z.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S7Z S7Z (E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol NON-POLYMER 32 22 . +S7Z S7Z "(E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol" NON-POLYMER 28 24 . data_comp_S7Z loop_ @@ -20,82 +20,107 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S7Z CAA CA C CH2 0 -8.701 -14.637 2.497 -S7Z CB CB C CH2 0 -16.272 -18.106 1.864 -S7Z OB OB O OH1 0 -16.202 -18.116 3.283 -S7Z CB1 CB1 C CR6 0 -12.549 -19.342 0.071 -S7Z NB1 NB1 N N 0 -11.309 -19.735 -0.521 -S7Z CB2 CB2 C CR6 0 -13.117 -18.098 -0.202 -S7Z CB3 CB3 C CR16 0 -14.306 -17.688 0.363 -S7Z CA1 CA1 C CR6 0 -9.837 -18.392 0.703 -S7Z CA2 CA2 C CR6 0 -9.261 -17.367 -0.048 -S7Z CA3 CA3 C CR16 0 -8.891 -16.161 0.512 -S7Z CA4 CA4 C CR6 0 -9.096 -15.946 1.865 -S7Z CA5 CA5 C CR16 0 -9.671 -16.937 2.643 -S7Z CA6 CA6 C CR6 0 -10.031 -18.134 2.060 -S7Z CB4 CB4 C CR6 0 -14.971 -18.533 1.237 -S7Z CB5 CB5 C CR16 0 -14.439 -19.776 1.537 -S7Z CB6 CB6 C CR6 0 -13.246 -20.161 0.959 -S7Z FA2 FA2 F F 0 -9.052 -17.554 -1.364 -S7Z FA6 FA6 F F 0 -10.589 -19.082 2.836 -S7Z FB2 FB2 F F 0 -12.488 -17.259 -1.047 -S7Z FB6 FB6 F F 0 -12.747 -21.374 1.265 -S7Z NA1 NA1 N N 0 -10.230 -19.637 0.123 -S7Z OA OA O OH1 0 -7.863 -14.826 3.628 -S7Z H1 H1 H H 0 -9.508 -14.157 2.773 -S7Z H12 H2 H H 0 -8.231 -14.084 1.839 -S7Z H3 H3 H H 0 -16.502 -17.204 1.562 -S7Z H4 H4 H H 0 -16.984 -18.712 1.575 -S7Z H5 H5 H H 0 -16.848 -17.658 3.591 -S7Z H6 H6 H H 0 -14.673 -16.825 0.152 -S7Z H7 H7 H H 0 -8.492 -15.476 -0.032 -S7Z H8 H8 H H 0 -9.815 -16.791 3.582 -S7Z H9 H9 H H 0 -14.898 -20.364 2.143 -S7Z H10 H10 H H 0 -7.891 -14.126 4.108 +S7Z CAA CA C C 0 4.819 1.321 -1.169 +S7Z CB CB C C 0 -4.934 0.868 -1.010 +S7Z OB OB O O 0 -4.885 1.108 -2.245 +S7Z CB1 CB1 C CR6 0 -1.545 -0.991 0.912 +S7Z NB1 NB1 N N 0 -0.505 -1.650 1.644 +S7Z CB2 CB2 C CR6 0 -2.715 -0.680 1.614 +S7Z CB3 CB3 C CR16 0 -3.777 -0.074 1.032 +S7Z CA1 CA1 C CR6 0 1.683 -0.925 0.770 +S7Z CA2 CA2 C CR6 0 2.872 -1.529 0.343 +S7Z CA3 CA3 C CR16 0 3.854 -0.844 -0.289 +S7Z CA4 CA4 C CR6 0 3.716 0.529 -0.474 +S7Z CA5 CA5 C CR16 0 2.569 1.179 -0.022 +S7Z CA6 CA6 C CR6 0 1.598 0.464 0.596 +S7Z CB4 CB4 C CR6 0 -3.741 0.200 -0.333 +S7Z CB5 CB5 C CR16 0 -2.614 -0.136 -1.079 +S7Z CB6 CB6 C CR6 0 -1.562 -0.730 -0.466 +S7Z FA2 FA2 F F 0 3.017 -2.865 0.501 +S7Z FA6 FA6 F F 0 0.500 1.126 1.026 +S7Z FB2 FB2 F F 0 -2.763 -0.925 2.944 +S7Z FB6 FB6 F F 0 -0.485 -1.047 -1.221 +S7Z NA1 NA1 N N 0 0.736 -1.761 1.444 +S7Z OA OA O O 0 4.678 2.562 -1.328 +S7Z OXT OXT O OC -1 5.848 0.718 -1.571 +S7Z "OXT'" OXT' O OC -1 -5.945 1.165 -0.320 +S7Z H6 H6 H H 0 -4.534 0.148 1.552 +S7Z H7 H7 H H 0 4.625 -1.299 -0.589 +S7Z H8 H8 H H 0 2.462 2.110 -0.141 +S7Z H9 H9 H H 0 -2.575 0.044 -2.006 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S7Z CAA C(C[6a]C[6a]2)(O)2 +S7Z CB C(C[6a]C[6a]2)(O)2 +S7Z OB O(CC[6a]O) +S7Z CB1 C[6a](C[6a]C[6a]F)2(NN){1|C<3>,2|H<1>} +S7Z NB1 N(C[6a]C[6a]2)(NC[6a]) +S7Z CB2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|F<1>,2|C<3>} +S7Z CB3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +S7Z CA1 C[6a](C[6a]C[6a]F)2(NN){1|C<3>,2|H<1>} +S7Z CA2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|F<1>,2|C<3>} +S7Z CA3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +S7Z CA4 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|F<1>} +S7Z CA5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +S7Z CA6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|F<1>,2|C<3>} +S7Z CB4 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|F<1>} +S7Z CB5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +S7Z CB6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|F<1>,2|C<3>} +S7Z FA2 F(C[6a]C[6a]2) +S7Z FA6 F(C[6a]C[6a]2) +S7Z FB2 F(C[6a]C[6a]2) +S7Z FB6 F(C[6a]C[6a]2) +S7Z NA1 N(C[6a]C[6a]2)(NC[6a]) +S7Z OA O(CC[6a]O) +S7Z OXT O(CC[6a]O) +S7Z "OXT'" O(CC[6a]O) +S7Z H6 H(C[6a]C[6a]2) +S7Z H7 H(C[6a]C[6a]2) +S7Z H8 H(C[6a]C[6a]2) +S7Z 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 -S7Z CA2 FA2 SINGLE n 1.346 0.0102 1.346 0.0102 -S7Z CB2 FB2 SINGLE n 1.346 0.0102 1.346 0.0102 -S7Z NB1 NA1 DOUBLE n 1.250 0.0190 1.250 0.0190 -S7Z CB1 NB1 SINGLE n 1.426 0.0120 1.426 0.0120 -S7Z CA1 NA1 SINGLE n 1.426 0.0120 1.426 0.0120 -S7Z CB1 CB2 DOUBLE y 1.392 0.0100 1.392 0.0100 -S7Z CB2 CB3 SINGLE y 1.376 0.0100 1.376 0.0100 -S7Z CA1 CA2 DOUBLE y 1.392 0.0100 1.392 0.0100 -S7Z CA2 CA3 SINGLE y 1.376 0.0100 1.376 0.0100 -S7Z CB1 CB6 SINGLE y 1.392 0.0100 1.392 0.0100 -S7Z CB3 CB4 DOUBLE y 1.380 0.0100 1.380 0.0100 -S7Z CA1 CA6 SINGLE y 1.392 0.0100 1.392 0.0100 -S7Z CA3 CA4 DOUBLE y 1.380 0.0100 1.380 0.0100 -S7Z CB6 FB6 SINGLE n 1.346 0.0102 1.346 0.0102 -S7Z CB5 CB6 DOUBLE y 1.376 0.0100 1.376 0.0100 -S7Z CB4 CB5 SINGLE y 1.380 0.0100 1.380 0.0100 -S7Z CB CB4 SINGLE n 1.505 0.0100 1.505 0.0100 -S7Z CA6 FA6 SINGLE n 1.346 0.0102 1.346 0.0102 -S7Z CA5 CA6 DOUBLE y 1.376 0.0100 1.376 0.0100 -S7Z CA4 CA5 SINGLE y 1.380 0.0100 1.380 0.0100 -S7Z CAA CA4 SINGLE n 1.505 0.0100 1.505 0.0100 -S7Z CB OB SINGLE n 1.420 0.0138 1.420 0.0138 -S7Z CAA OA SINGLE n 1.420 0.0138 1.420 0.0138 -S7Z CAA H1 SINGLE n 1.089 0.0100 0.979 0.0179 -S7Z CAA H12 SINGLE n 1.089 0.0100 0.979 0.0179 -S7Z CB H3 SINGLE n 1.089 0.0100 0.979 0.0179 -S7Z CB H4 SINGLE n 1.089 0.0100 0.979 0.0179 -S7Z OB H5 SINGLE n 0.970 0.0120 0.849 0.0200 -S7Z CB3 H6 SINGLE n 1.082 0.0130 0.961 0.0200 -S7Z CA3 H7 SINGLE n 1.082 0.0130 0.961 0.0200 -S7Z CA5 H8 SINGLE n 1.082 0.0130 0.961 0.0200 -S7Z CB5 H9 SINGLE n 1.082 0.0130 0.961 0.0200 -S7Z OA H10 SINGLE n 0.970 0.0120 0.849 0.0200 +S7Z CA2 FA2 SINGLE n 1.353 0.0107 1.353 0.0107 +S7Z CB2 FB2 SINGLE n 1.353 0.0107 1.353 0.0107 +S7Z NB1 NA1 DOUBLE n 1.247 0.0200 1.247 0.0200 +S7Z CB1 NB1 SINGLE n 1.427 0.0117 1.427 0.0117 +S7Z CA1 NA1 SINGLE n 1.427 0.0117 1.427 0.0117 +S7Z CB1 CB2 DOUBLE y 1.401 0.0100 1.401 0.0100 +S7Z CB2 CB3 SINGLE y 1.355 0.0149 1.355 0.0149 +S7Z CA1 CA2 DOUBLE y 1.401 0.0100 1.401 0.0100 +S7Z CA2 CA3 SINGLE y 1.355 0.0149 1.355 0.0149 +S7Z CB1 CB6 SINGLE y 1.401 0.0100 1.401 0.0100 +S7Z CB3 CB4 DOUBLE y 1.389 0.0100 1.389 0.0100 +S7Z CA1 CA6 SINGLE y 1.401 0.0100 1.401 0.0100 +S7Z CA3 CA4 DOUBLE y 1.389 0.0100 1.389 0.0100 +S7Z CB6 FB6 SINGLE n 1.353 0.0107 1.353 0.0107 +S7Z CB5 CB6 DOUBLE y 1.355 0.0149 1.355 0.0149 +S7Z CB4 CB5 SINGLE y 1.389 0.0100 1.389 0.0100 +S7Z CB CB4 SINGLE n 1.508 0.0147 1.508 0.0147 +S7Z CA6 FA6 SINGLE n 1.353 0.0107 1.353 0.0107 +S7Z CA5 CA6 DOUBLE y 1.355 0.0149 1.355 0.0149 +S7Z CA4 CA5 SINGLE y 1.389 0.0100 1.389 0.0100 +S7Z CAA CA4 SINGLE n 1.508 0.0147 1.508 0.0147 +S7Z CB OB DOUBLE n 1.255 0.0175 1.255 0.0175 +S7Z CAA OA DOUBLE n 1.255 0.0175 1.255 0.0175 +S7Z CAA OXT SINGLE n 1.255 0.0175 1.255 0.0175 +S7Z CB "OXT'" SINGLE n 1.255 0.0175 1.255 0.0175 +S7Z CB3 H6 SINGLE n 1.085 0.0150 0.946 0.0200 +S7Z CA3 H7 SINGLE n 1.085 0.0150 0.946 0.0200 +S7Z CA5 H8 SINGLE n 1.085 0.0150 0.946 0.0200 +S7Z CB5 H9 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -104,58 +129,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S7Z CA4 CAA OA 111.861 1.83 -S7Z CA4 CAA H1 109.239 1.50 -S7Z CA4 CAA H12 109.239 1.50 -S7Z OA CAA H1 109.107 1.50 -S7Z OA CAA H12 109.107 1.50 -S7Z H1 CAA H12 107.986 1.50 -S7Z CB4 CB OB 111.861 1.83 -S7Z CB4 CB H3 109.239 1.50 -S7Z CB4 CB H4 109.239 1.50 -S7Z OB CB H3 109.107 1.50 -S7Z OB CB H4 109.107 1.50 -S7Z H3 CB H4 107.986 1.50 -S7Z CB OB H5 108.716 3.00 -S7Z NB1 CB1 CB2 121.483 3.00 -S7Z NB1 CB1 CB6 121.483 3.00 -S7Z CB2 CB1 CB6 117.034 1.50 -S7Z NA1 NB1 CB1 118.316 3.00 -S7Z FB2 CB2 CB1 119.105 1.50 -S7Z FB2 CB2 CB3 118.348 1.50 -S7Z CB1 CB2 CB3 122.547 1.50 -S7Z CB2 CB3 CB4 119.159 1.50 -S7Z CB2 CB3 H6 120.583 1.50 -S7Z CB4 CB3 H6 120.258 1.50 -S7Z NA1 CA1 CA2 121.483 3.00 -S7Z NA1 CA1 CA6 121.483 3.00 -S7Z CA2 CA1 CA6 117.034 1.50 -S7Z FA2 CA2 CA1 119.105 1.50 -S7Z FA2 CA2 CA3 118.348 1.50 -S7Z CA1 CA2 CA3 122.547 1.50 -S7Z CA2 CA3 CA4 119.159 1.50 -S7Z CA2 CA3 H7 120.583 1.50 -S7Z CA4 CA3 H7 120.258 1.50 -S7Z CA3 CA4 CA5 119.554 1.50 -S7Z CA3 CA4 CAA 120.223 1.50 -S7Z CA5 CA4 CAA 120.223 1.50 -S7Z CA6 CA5 CA4 119.159 1.50 -S7Z CA6 CA5 H8 120.583 1.50 -S7Z CA4 CA5 H8 120.258 1.50 -S7Z CA1 CA6 FA6 119.105 1.50 -S7Z CA1 CA6 CA5 122.547 1.50 -S7Z FA6 CA6 CA5 118.348 1.50 -S7Z CB3 CB4 CB5 119.554 1.50 -S7Z CB3 CB4 CB 120.223 1.50 -S7Z CB5 CB4 CB 120.223 1.50 -S7Z CB6 CB5 CB4 119.159 1.50 -S7Z CB6 CB5 H9 120.583 1.50 -S7Z CB4 CB5 H9 120.258 1.50 -S7Z CB1 CB6 FB6 119.105 1.50 -S7Z CB1 CB6 CB5 122.547 1.50 -S7Z FB6 CB6 CB5 118.348 1.50 -S7Z NB1 NA1 CA1 118.316 3.00 -S7Z CAA OA H10 108.716 3.00 +S7Z CA4 CAA OA 117.818 1.93 +S7Z CA4 CAA OXT 117.818 1.93 +S7Z OA CAA OXT 124.364 2.43 +S7Z CB4 CB OB 117.818 1.93 +S7Z CB4 CB "OXT'" 117.818 1.93 +S7Z OB CB "OXT'" 124.364 2.43 +S7Z NB1 CB1 CB2 121.478 3.00 +S7Z NB1 CB1 CB6 121.478 3.00 +S7Z CB2 CB1 CB6 117.044 1.50 +S7Z NA1 NB1 CB1 117.906 3.00 +S7Z FB2 CB2 CB1 119.002 1.50 +S7Z FB2 CB2 CB3 118.669 1.50 +S7Z CB1 CB2 CB3 122.330 1.50 +S7Z CB2 CB3 CB4 118.869 1.50 +S7Z CB2 CB3 H6 120.278 1.50 +S7Z CB4 CB3 H6 120.853 1.50 +S7Z NA1 CA1 CA2 121.478 3.00 +S7Z NA1 CA1 CA6 121.478 3.00 +S7Z CA2 CA1 CA6 117.044 1.50 +S7Z FA2 CA2 CA1 119.002 1.50 +S7Z FA2 CA2 CA3 118.669 1.50 +S7Z CA1 CA2 CA3 122.330 1.50 +S7Z CA2 CA3 CA4 118.869 1.50 +S7Z CA2 CA3 H7 120.278 1.50 +S7Z CA4 CA3 H7 120.853 1.50 +S7Z CA3 CA4 CA5 120.560 1.50 +S7Z CA3 CA4 CAA 119.720 1.50 +S7Z CA5 CA4 CAA 119.720 1.50 +S7Z CA6 CA5 CA4 118.869 1.50 +S7Z CA6 CA5 H8 120.278 1.50 +S7Z CA4 CA5 H8 120.853 1.50 +S7Z CA1 CA6 FA6 119.002 1.50 +S7Z CA1 CA6 CA5 122.330 1.50 +S7Z FA6 CA6 CA5 118.669 1.50 +S7Z CB3 CB4 CB5 120.560 1.50 +S7Z CB3 CB4 CB 119.720 1.50 +S7Z CB5 CB4 CB 119.720 1.50 +S7Z CB6 CB5 CB4 118.869 1.50 +S7Z CB6 CB5 H9 120.278 1.50 +S7Z CB4 CB5 H9 120.853 1.50 +S7Z CB1 CB6 FB6 119.002 1.50 +S7Z CB1 CB6 CB5 122.330 1.50 +S7Z FB6 CB6 CB5 118.669 1.50 +S7Z NB1 NA1 CA1 117.906 3.00 loop_ _chem_comp_tor.comp_id @@ -167,55 +184,79 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S7Z sp2_sp3_8 CA3 CA4 CAA OA -90.000 10.0 6 -S7Z sp3_sp3_4 CA4 CAA OA H10 180.000 10.0 3 -S7Z const_15 CAA CA4 CA5 CA6 180.000 10.0 2 -S7Z const_18 CA4 CA5 CA6 FA6 180.000 10.0 2 -S7Z const_35 CB CB4 CB5 CB6 180.000 10.0 2 -S7Z const_38 CB4 CB5 CB6 FB6 180.000 10.0 2 -S7Z sp2_sp3_2 CB3 CB4 CB OB -90.000 10.0 6 -S7Z sp3_sp3_1 CB4 CB OB H5 180.000 10.0 3 -S7Z const_44 NB1 CB1 CB6 FB6 0.000 10.0 2 -S7Z sp2_sp2_2 CB2 CB1 NB1 NA1 180.000 5.0 2 -S7Z const_24 NB1 CB1 CB2 FB2 0.000 10.0 2 -S7Z sp2_sp2_1 CA1 NA1 NB1 CB1 180.000 5.0 2 -S7Z const_27 FB2 CB2 CB3 CB4 180.000 10.0 2 -S7Z const_30 CB2 CB3 CB4 CB 180.000 10.0 2 -S7Z const_48 NA1 CA1 CA6 FA6 0.000 10.0 2 -S7Z sp2_sp2_4 CA2 CA1 NA1 NB1 180.000 5.0 2 -S7Z const_sp2_sp2_4 NA1 CA1 CA2 FA2 0.000 5.0 2 -S7Z const_sp2_sp2_7 FA2 CA2 CA3 CA4 180.000 5.0 2 -S7Z const_10 CA2 CA3 CA4 CAA 180.000 10.0 2 +S7Z sp2_sp2_1 CA3 CA4 CAA OA 180.000 5.0 2 +S7Z const_0 CAA CA4 CA5 CA6 180.000 0.0 1 +S7Z const_1 CA4 CA5 CA6 FA6 180.000 0.0 1 +S7Z const_2 CB CB4 CB5 CB6 180.000 0.0 1 +S7Z const_3 CB4 CB5 CB6 FB6 180.000 0.0 1 +S7Z sp2_sp2_2 OB CB CB4 CB3 180.000 5.0 2 +S7Z const_4 NB1 CB1 CB6 FB6 0.000 0.0 1 +S7Z sp2_sp2_3 CB2 CB1 NB1 NA1 180.000 5.0 2 +S7Z const_5 NB1 CB1 CB2 FB2 0.000 0.0 1 +S7Z sp2_sp2_4 CA1 NA1 NB1 CB1 180.000 5.0 2 +S7Z const_6 FB2 CB2 CB3 CB4 180.000 0.0 1 +S7Z const_7 CB2 CB3 CB4 CB 180.000 0.0 1 +S7Z const_8 NA1 CA1 CA6 FA6 0.000 0.0 1 +S7Z sp2_sp2_5 CA2 CA1 NA1 NB1 180.000 5.0 2 +S7Z const_9 NA1 CA1 CA2 FA2 0.000 0.0 1 +S7Z const_10 FA2 CA2 CA3 CA4 180.000 0.0 1 +S7Z const_11 CA2 CA3 CA4 CAA 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 -S7Z plan-1 CAA 0.020 -S7Z plan-1 CA1 0.020 -S7Z plan-1 CA2 0.020 -S7Z plan-1 CA3 0.020 -S7Z plan-1 CA4 0.020 -S7Z plan-1 CA5 0.020 -S7Z plan-1 CA6 0.020 -S7Z plan-1 FA2 0.020 -S7Z plan-1 FA6 0.020 -S7Z plan-1 H7 0.020 -S7Z plan-1 H8 0.020 -S7Z plan-1 NA1 0.020 -S7Z plan-2 CB 0.020 -S7Z plan-2 CB1 0.020 -S7Z plan-2 CB2 0.020 -S7Z plan-2 CB3 0.020 -S7Z plan-2 CB4 0.020 -S7Z plan-2 CB5 0.020 -S7Z plan-2 CB6 0.020 -S7Z plan-2 FB2 0.020 -S7Z plan-2 FB6 0.020 -S7Z plan-2 H6 0.020 -S7Z plan-2 H9 0.020 -S7Z plan-2 NB1 0.020 +S7Z plan-1 CA1 0.020 +S7Z plan-1 CA2 0.020 +S7Z plan-1 CA3 0.020 +S7Z plan-1 CA4 0.020 +S7Z plan-1 CA5 0.020 +S7Z plan-1 CA6 0.020 +S7Z plan-1 CAA 0.020 +S7Z plan-1 FA2 0.020 +S7Z plan-1 FA6 0.020 +S7Z plan-1 H7 0.020 +S7Z plan-1 H8 0.020 +S7Z plan-1 NA1 0.020 +S7Z plan-2 CB 0.020 +S7Z plan-2 CB1 0.020 +S7Z plan-2 CB2 0.020 +S7Z plan-2 CB3 0.020 +S7Z plan-2 CB4 0.020 +S7Z plan-2 CB5 0.020 +S7Z plan-2 CB6 0.020 +S7Z plan-2 FB2 0.020 +S7Z plan-2 FB6 0.020 +S7Z plan-2 H6 0.020 +S7Z plan-2 H9 0.020 +S7Z plan-2 NB1 0.020 +S7Z plan-3 CA4 0.020 +S7Z plan-3 CAA 0.020 +S7Z plan-3 OA 0.020 +S7Z plan-3 OXT 0.020 +S7Z plan-4 CB 0.020 +S7Z plan-4 CB4 0.020 +S7Z plan-4 OB 0.020 +S7Z plan-4 "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 +S7Z ring-1 CA1 YES +S7Z ring-1 CA2 YES +S7Z ring-1 CA3 YES +S7Z ring-1 CA4 YES +S7Z ring-1 CA5 YES +S7Z ring-1 CA6 YES +S7Z ring-2 CB1 YES +S7Z ring-2 CB2 YES +S7Z ring-2 CB3 YES +S7Z ring-2 CB4 YES +S7Z ring-2 CB5 YES +S7Z ring-2 CB6 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -223,19 +264,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S7Z InChI InChI 1.03 InChI=1S/C14H10F4N2O2/c15-9-1-7(5-21)2-10(16)13(9)19-20-14-11(17)3-8(6-22)4-12(14)18/h1-4,21-22H,5-6H2/b20-19- -S7Z InChIKey InChI 1.03 AAGZWJZLEWSJPI-VXPUYCOJSA-N -S7Z SMILES_CANONICAL CACTVS 3.385 OCc1cc(F)c(N=Nc2c(F)cc(CO)cc2F)c(F)c1 -S7Z SMILES CACTVS 3.385 OCc1cc(F)c(N=Nc2c(F)cc(CO)cc2F)c(F)c1 -S7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cc(c(c1F)/N=N\c2c(cc(cc2F)CO)F)F)CO -S7Z SMILES "OpenEye OEToolkits" 2.0.7 c1c(cc(c(c1F)N=Nc2c(cc(cc2F)CO)F)F)CO +S7Z InChI InChI 1.06 "InChI=1S/C14H6F4N2O4/c15-7-1-5(13(21)22)2-8(16)11(7)19-20-12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24)/b20-19-" +S7Z InChIKey InChI 1.06 UGNSRBICRLILLW-VXPUYCOJSA-N +S7Z SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(F)c(N=Nc2c(F)cc(cc2F)C(O)=O)c(F)c1" +S7Z SMILES CACTVS 3.385 "OC(=O)c1cc(F)c(N=Nc2c(F)cc(cc2F)C(O)=O)c(F)c1" +S7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1F)/N=N\c2c(cc(cc2F)C(=O)O)F)F)C(=O)O" +S7Z SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1F)N=Nc2c(cc(cc2F)C(=O)O)F)F)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 -S7Z acedrg 243 "dictionary generator" -S7Z acedrg_database 11 "data source" -S7Z rdkit 2017.03.2 "Chemoinformatics tool" -S7Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S7Z acedrg 314 "dictionary generator" +S7Z acedrg_database 12 "data source" +S7Z rdkit 2023.03.3 "Chemoinformatics tool" +S7Z servalcat 0.4.102 'optimization tool' diff --git a/s/SJW.cif b/s/SJW.cif index 8568757ee2..c854e33da0 100644 --- a/s/SJW.cif +++ b/s/SJW.cif @@ -7,67 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SJW SJW 3-pyridin-3-ylpropanal NON-POLYMER 19 10 . +SJW SJW 3-pyridin-3-ylpropanal NON-POLYMER 19 11 . data_comp_SJW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SJW C1 C CH2 0 -31.170 58.924 40.237 -SJW C3 C CR6 0 -30.951 59.836 41.425 -SJW C4 C CR16 0 -31.861 59.858 42.479 -SJW C6 C CR16 0 -30.660 61.452 43.633 -SJW C7 C CR16 0 -29.702 61.510 42.648 -SJW C C C1 0 -30.366 58.015 38.023 -SJW O O O 0 -31.251 58.114 37.232 -SJW CH3 C CH2 0 -30.098 58.951 39.152 -SJW C8 C CR16 0 -29.853 60.696 41.539 -SJW N5 N NRD6 0 -31.732 60.643 43.567 -SJW H1 H H 0 -32.030 59.160 39.828 -SJW H2 H H 0 -31.250 58.005 40.571 -SJW H3 H H 0 -32.608 59.290 42.426 -SJW H4 H H 0 -30.563 62.004 44.390 -SJW H5 H H 0 -28.963 62.088 42.726 -SJW H9 H H 0 -29.783 57.280 37.927 -SJW H6 H H 0 -29.234 58.721 39.551 -SJW H7 H H 0 -30.027 59.860 38.795 -SJW H8 H H 0 -29.205 60.724 40.857 +SJW C1 C1 C CH2 0 0.955 -0.279 -0.714 +SJW C3 C2 C CR6 0 -0.512 -0.062 -0.365 +SJW C4 C3 C CR16 0 -1.209 1.062 -0.798 +SJW C6 C4 C CR16 0 -3.146 0.400 0.217 +SJW C7 C5 C CR16 0 -2.553 -0.740 0.693 +SJW C C6 C C 0 3.372 0.071 -0.082 +SJW O O1 O O 0 3.940 0.930 -0.788 +SJW CH3 C7 C CH2 0 1.921 0.311 0.300 +SJW C8 C8 C CR16 0 -1.227 -0.973 0.399 +SJW N5 N1 N NRD6 0 -2.499 1.305 -0.522 +SJW OXT OXT O OC -1 3.919 -0.974 0.330 +SJW H1 H1 H H 0 1.126 -1.244 -0.790 +SJW H2 H2 H H 0 1.136 0.120 -1.594 +SJW H3 H3 H H 0 -0.745 1.700 -1.322 +SJW H4 H4 H H 0 -4.053 0.556 0.420 +SJW H5 H5 H H 0 -3.045 -1.355 1.212 +SJW H6 H6 H H 0 1.768 1.264 0.367 +SJW H7 H7 H H 0 1.755 -0.086 1.166 +SJW H8 H8 H H 0 -0.799 -1.752 0.717 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SJW C1 C(C[6a]C[6a]2)(CCHH)(H)2 +SJW C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>} +SJW C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +SJW C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +SJW C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +SJW C C(CCHH)(O)2 +SJW O O(CCO) +SJW CH3 C(CC[6a]HH)(COO)(H)2 +SJW C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +SJW N5 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +SJW OXT O(CCO) +SJW H1 H(CC[6a]CH) +SJW H2 H(CC[6a]CH) +SJW H3 H(C[6a]C[6a]N[6a]) +SJW H4 H(C[6a]C[6a]N[6a]) +SJW H5 H(C[6a]C[6a]2) +SJW H6 H(CCCH) +SJW H7 H(CCCH) +SJW 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 -SJW C O DOUBLE n 1.192 0.0200 1.192 0.0200 -SJW C CH3 SINGLE n 1.490 0.0115 1.490 0.0115 -SJW C1 CH3 SINGLE n 1.521 0.0172 1.521 0.0172 -SJW C1 C3 SINGLE n 1.509 0.0100 1.509 0.0100 -SJW C3 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 -SJW C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -SJW C7 C8 SINGLE y 1.375 0.0185 1.375 0.0185 -SJW C4 N5 DOUBLE y 1.342 0.0117 1.342 0.0117 -SJW C6 C7 DOUBLE y 1.368 0.0200 1.368 0.0200 -SJW C6 N5 SINGLE y 1.338 0.0156 1.338 0.0156 -SJW C1 H1 SINGLE n 1.089 0.0100 0.981 0.0169 -SJW C1 H2 SINGLE n 1.089 0.0100 0.981 0.0169 -SJW C4 H3 SINGLE n 1.082 0.0130 0.940 0.0200 -SJW C6 H4 SINGLE n 1.082 0.0130 0.942 0.0166 -SJW C7 H5 SINGLE n 1.082 0.0130 0.942 0.0124 -SJW C H9 SINGLE n 1.082 0.0130 0.943 0.0105 -SJW CH3 H6 SINGLE n 1.089 0.0100 0.979 0.0159 -SJW CH3 H7 SINGLE n 1.089 0.0100 0.979 0.0159 -SJW C8 H8 SINGLE n 1.082 0.0130 0.943 0.0173 +SJW C O DOUBLE n 1.249 0.0161 1.249 0.0161 +SJW C CH3 SINGLE n 1.520 0.0100 1.520 0.0100 +SJW C1 CH3 SINGLE n 1.518 0.0200 1.518 0.0200 +SJW C1 C3 SINGLE n 1.516 0.0200 1.516 0.0200 +SJW C3 C8 DOUBLE y 1.385 0.0130 1.385 0.0130 +SJW C3 C4 SINGLE y 1.390 0.0107 1.390 0.0107 +SJW C7 C8 SINGLE y 1.378 0.0184 1.378 0.0184 +SJW C4 N5 DOUBLE y 1.342 0.0145 1.342 0.0145 +SJW C6 C7 DOUBLE y 1.371 0.0187 1.371 0.0187 +SJW C6 N5 SINGLE y 1.337 0.0200 1.337 0.0200 +SJW C OXT SINGLE n 1.249 0.0161 1.249 0.0161 +SJW C1 H1 SINGLE n 1.092 0.0100 0.982 0.0162 +SJW C1 H2 SINGLE n 1.092 0.0100 0.982 0.0162 +SJW C4 H3 SINGLE n 1.085 0.0150 0.947 0.0200 +SJW C6 H4 SINGLE n 1.085 0.0150 0.942 0.0182 +SJW C7 H5 SINGLE n 1.085 0.0150 0.943 0.0128 +SJW CH3 H6 SINGLE n 1.092 0.0100 0.967 0.0187 +SJW CH3 H7 SINGLE n 1.092 0.0100 0.967 0.0187 +SJW C8 H8 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -76,37 +101,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SJW CH3 C1 C3 113.063 1.84 -SJW CH3 C1 H1 108.959 1.50 -SJW CH3 C1 H2 108.959 1.50 -SJW C3 C1 H1 108.582 1.50 -SJW C3 C1 H2 108.582 1.50 -SJW H1 C1 H2 107.745 1.50 -SJW C1 C3 C8 121.316 1.50 -SJW C1 C3 C4 122.138 1.64 -SJW C8 C3 C4 116.546 1.50 -SJW C3 C4 N5 123.273 1.50 -SJW C3 C4 H3 118.214 1.50 -SJW N5 C4 H3 118.513 1.50 -SJW C7 C6 N5 123.400 1.50 -SJW C7 C6 H4 118.527 1.50 -SJW N5 C6 H4 118.072 1.50 -SJW C8 C7 C6 118.641 1.50 -SJW C8 C7 H5 120.686 1.50 -SJW C6 C7 H5 120.673 1.50 -SJW O C CH3 125.770 1.96 -SJW O C H9 117.130 1.50 -SJW CH3 C H9 117.100 1.50 -SJW C CH3 C1 113.936 1.58 -SJW C CH3 H6 108.942 1.50 -SJW C CH3 H7 108.942 1.50 -SJW C1 CH3 H6 109.108 1.50 -SJW C1 CH3 H7 109.108 1.50 -SJW H6 CH3 H7 107.705 1.50 -SJW C3 C8 C7 121.000 1.50 -SJW C3 C8 H8 119.364 1.50 -SJW C7 C8 H8 119.636 1.50 -SJW C4 N5 C6 117.140 1.50 +SJW CH3 C1 C3 112.967 3.00 +SJW CH3 C1 H1 108.914 1.53 +SJW CH3 C1 H2 108.914 1.53 +SJW C3 C1 H1 108.794 1.50 +SJW C3 C1 H2 108.794 1.50 +SJW H1 C1 H2 107.667 2.49 +SJW C1 C3 C8 121.814 3.00 +SJW C1 C3 C4 121.661 2.40 +SJW C8 C3 C4 116.525 1.50 +SJW C3 C4 N5 124.294 1.50 +SJW C3 C4 H3 118.145 3.00 +SJW N5 C4 H3 117.561 1.50 +SJW C7 C6 N5 123.171 2.84 +SJW C7 C6 H4 118.628 1.50 +SJW N5 C6 H4 118.200 1.50 +SJW C8 C7 C6 118.766 1.50 +SJW C8 C7 H5 120.633 1.50 +SJW C6 C7 H5 120.602 1.50 +SJW O C CH3 117.880 1.50 +SJW O C OXT 124.239 1.82 +SJW CH3 C OXT 117.880 1.50 +SJW C CH3 C1 112.080 1.50 +SJW C CH3 H6 108.863 1.50 +SJW C CH3 H7 108.863 1.50 +SJW C1 CH3 H6 109.093 1.50 +SJW C1 CH3 H7 109.093 1.50 +SJW H6 CH3 H7 108.187 3.00 +SJW C3 C8 C7 119.972 1.50 +SJW C3 C8 H8 119.723 1.88 +SJW C7 C8 H8 120.305 1.50 +SJW C4 N5 C6 117.271 1.50 loop_ _chem_comp_tor.comp_id @@ -118,36 +143,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SJW sp2_sp3_8 C8 C3 C1 CH3 -90.000 10.0 6 -SJW sp3_sp3_1 C3 C1 CH3 C 180.000 10.0 3 -SJW const_19 C1 C3 C4 N5 180.000 10.0 2 -SJW const_sp2_sp2_3 C1 C3 C8 C7 180.000 5.0 2 -SJW const_15 C3 C4 N5 C6 0.000 10.0 2 -SJW const_sp2_sp2_9 N5 C6 C7 C8 0.000 5.0 2 -SJW const_13 C7 C6 N5 C4 0.000 10.0 2 -SJW const_sp2_sp2_5 C6 C7 C8 C3 0.000 5.0 2 -SJW sp2_sp3_2 O C CH3 C1 120.000 10.0 6 +SJW sp2_sp3_1 C8 C3 C1 CH3 -90.000 20.0 6 +SJW sp3_sp3_1 C3 C1 CH3 C 180.000 10.0 3 +SJW const_0 C1 C3 C4 N5 180.000 0.0 1 +SJW const_1 C1 C3 C8 C7 180.000 0.0 1 +SJW const_2 C3 C4 N5 C6 0.000 0.0 1 +SJW const_3 N5 C6 C7 C8 0.000 0.0 1 +SJW const_4 C7 C6 N5 C4 0.000 0.0 1 +SJW const_5 C6 C7 C8 C3 0.000 0.0 1 +SJW sp2_sp3_2 O C CH3 C1 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 -SJW plan-1 C1 0.020 -SJW plan-1 C3 0.020 -SJW plan-1 C4 0.020 -SJW plan-1 C6 0.020 -SJW plan-1 C7 0.020 -SJW plan-1 C8 0.020 -SJW plan-1 H3 0.020 -SJW plan-1 H4 0.020 -SJW plan-1 H5 0.020 -SJW plan-1 H8 0.020 -SJW plan-1 N5 0.020 -SJW plan-2 C 0.020 +SJW plan-1 C1 0.020 +SJW plan-1 C3 0.020 +SJW plan-1 C4 0.020 +SJW plan-1 C6 0.020 +SJW plan-1 C7 0.020 +SJW plan-1 C8 0.020 +SJW plan-1 H3 0.020 +SJW plan-1 H4 0.020 +SJW plan-1 H5 0.020 +SJW plan-1 H8 0.020 +SJW plan-1 N5 0.020 +SJW plan-2 C 0.020 SJW plan-2 CH3 0.020 -SJW plan-2 H9 0.020 -SJW plan-2 O 0.020 +SJW plan-2 O 0.020 +SJW 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 +SJW ring-1 C3 YES +SJW ring-1 C4 YES +SJW ring-1 C6 YES +SJW ring-1 C7 YES +SJW ring-1 C8 YES +SJW ring-1 N5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -155,19 +192,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SJW InChI InChI 1.03 InChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5-7H,2,4H2 -SJW InChIKey InChI 1.03 MQGVOSGGRHAKOE-UHFFFAOYSA-N -SJW SMILES_CANONICAL CACTVS 3.385 O=CCCc1cccnc1 -SJW SMILES CACTVS 3.385 O=CCCc1cccnc1 -SJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)CCC=O -SJW SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)CCC=O +SJW InChI InChI 1.06 "InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)" +SJW InChIKey InChI 1.06 WDGXIUUWINKTGP-UHFFFAOYSA-N +SJW SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1cccnc1" +SJW SMILES CACTVS 3.385 "OC(=O)CCc1cccnc1" +SJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)CCC(=O)O" +SJW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)CCC(=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 -SJW acedrg 243 "dictionary generator" -SJW acedrg_database 11 "data source" -SJW rdkit 2017.03.2 "Chemoinformatics tool" -SJW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SJW acedrg 314 "dictionary generator" +SJW acedrg_database 12 "data source" +SJW rdkit 2023.03.3 "Chemoinformatics tool" +SJW servalcat 0.4.102 'optimization tool' diff --git a/t/TA2.cif b/t/TA2.cif index 82df51eabc..e620178311 100644 --- a/t/TA2.cif +++ b/t/TA2.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TA2 TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL NON-POLYMER 25 12 . +TA2 TA2 "(2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL" NON-POLYMER 22 13 . data_comp_TA2 loop_ @@ -20,67 +20,88 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TA2 OH1 OH1 O OH1 0 77.727 44.367 16.973 -TA2 COH COH C CH1 0 76.617 43.708 17.583 -TA2 C C C CH2 0 76.875 43.568 19.073 -TA2 O O O OH1 0 77.117 44.834 19.682 -TA2 CA CA C CH1 0 75.315 44.481 17.298 -TA2 N N N NT2 0 75.428 45.871 17.782 -TA2 CG CG C CR6 0 74.841 44.383 15.856 -TA2 CD2 CD2 C CR16 0 75.467 45.115 14.854 -TA2 CE2 CE2 C CR16 0 75.036 45.027 13.536 -TA2 CZ CZ C CR16 0 73.976 44.207 13.206 -TA2 CE1 CE1 C CR16 0 73.345 43.474 14.190 -TA2 CD1 CD1 C CR16 0 73.775 43.561 15.509 -TA2 HOH1 HOH1 H H 0 77.824 44.082 16.179 -TA2 HOH HOH H H 0 76.537 42.798 17.188 -TA2 H1 H1 H H 0 77.659 42.985 19.217 -TA2 H3 H2 H H 0 76.094 43.145 19.505 -TA2 HO HO H H 0 77.851 45.134 19.388 -TA2 HA HA H H 0 74.632 44.044 17.855 -TA2 H HN1 H H 0 74.695 46.349 17.494 -TA2 H2 HN2 H H 0 76.163 46.258 17.388 -TA2 HD2 HD2 H H 0 76.193 45.678 15.071 -TA2 HE2 HE2 H H 0 75.470 45.530 12.865 -TA2 HZ HZ H H 0 73.684 44.148 12.310 -TA2 HE1 HE1 H H 0 72.620 42.912 13.968 -TA2 HD1 HD1 H H 0 73.337 43.055 16.175 +TA2 OH1 OH1 O OC -1 -1.850 1.284 1.362 +TA2 COH COH C CH1 0 -1.924 0.016 0.718 +TA2 C C C C 0 -3.368 -0.351 0.445 +TA2 O O O O 0 -4.125 0.542 -0.007 +TA2 CA CA C CH1 0 -1.045 0.003 -0.545 +TA2 N N N N32 0 -1.367 1.138 -1.448 +TA2 CG CG C CR6 0 0.437 -0.087 -0.197 +TA2 CD2 CD2 C CR16 0 1.082 -1.322 -0.183 +TA2 CE2 CE2 C CR16 0 2.428 -1.418 0.132 +TA2 CZ CZ C CR16 0 3.152 -0.290 0.436 +TA2 CE1 CE1 C CR16 0 2.537 0.940 0.428 +TA2 CD1 CD1 C CR16 0 1.191 1.045 0.114 +TA2 OXT OXT O OC -1 -3.706 -1.533 0.691 +TA2 HOH HOH H H 0 -1.562 -0.634 1.364 +TA2 HA HA H H 0 -1.271 -0.820 -1.045 +TA2 H H H H 0 -0.774 1.154 -2.144 +TA2 H2 H2 H H 0 -2.190 1.021 -1.830 +TA2 HD2 HD2 H H 0 0.596 -2.104 -0.389 +TA2 HE2 HE2 H H 0 2.849 -2.263 0.137 +TA2 HZ HZ H H 0 4.068 -0.359 0.650 +TA2 HE1 HE1 H H 0 3.032 1.716 0.637 +TA2 HD1 HD1 H H 0 0.779 1.895 0.113 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TA2 OH1 O(CCCH) +TA2 COH C(CC[6a]HN)(COO)(H)(O) +TA2 C C(CCHO)(O)2 +TA2 O O(CCO) +TA2 CA C(C[6a]C[6a]2)(CCHO)(NHH)(H) +TA2 N N(CC[6a]CH)(H)2 +TA2 CG C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +TA2 CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +TA2 CE2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +TA2 CZ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +TA2 CE1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +TA2 CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +TA2 OXT O(CCO) +TA2 HOH H(CCCO) +TA2 HA H(CC[6a]CN) +TA2 H H(NCH) +TA2 H2 H(NCH) +TA2 HD2 H(C[6a]C[6a]2) +TA2 HE2 H(C[6a]C[6a]2) +TA2 HZ H(C[6a]C[6a]2) +TA2 HE1 H(C[6a]C[6a]2) +TA2 HD1 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TA2 OH1 COH SINGLE n 1.426 0.0179 1.426 0.0179 -TA2 COH C SINGLE n 1.517 0.0115 1.517 0.0115 -TA2 COH CA SINGLE n 1.541 0.0100 1.541 0.0100 -TA2 C O SINGLE n 1.425 0.0100 1.425 0.0100 -TA2 CA N SINGLE n 1.475 0.0140 1.475 0.0140 -TA2 CA CG SINGLE n 1.519 0.0100 1.519 0.0100 -TA2 CG CD2 DOUBLE y 1.386 0.0100 1.386 0.0100 -TA2 CG CD1 SINGLE y 1.386 0.0100 1.386 0.0100 -TA2 CD2 CE2 SINGLE y 1.386 0.0100 1.386 0.0100 -TA2 CE2 CZ DOUBLE y 1.376 0.0124 1.376 0.0124 -TA2 CZ CE1 SINGLE y 1.376 0.0124 1.376 0.0124 -TA2 CE1 CD1 DOUBLE y 1.386 0.0100 1.386 0.0100 -TA2 OH1 HOH1 SINGLE n 0.970 0.0120 0.848 0.0200 -TA2 COH HOH SINGLE n 1.089 0.0100 0.995 0.0200 -TA2 C H1 SINGLE n 1.089 0.0100 0.988 0.0200 -TA2 C H3 SINGLE n 1.089 0.0100 0.988 0.0200 -TA2 O HO SINGLE n 0.970 0.0120 0.846 0.0200 -TA2 CA HA SINGLE n 1.089 0.0100 0.983 0.0200 -TA2 N H SINGLE n 1.036 0.0160 0.920 0.0200 -TA2 N H2 SINGLE n 1.036 0.0160 0.920 0.0200 -TA2 CD2 HD2 SINGLE n 1.082 0.0130 0.944 0.0174 -TA2 CE2 HE2 SINGLE n 1.082 0.0130 0.944 0.0175 -TA2 CZ HZ SINGLE n 1.082 0.0130 0.944 0.0161 -TA2 CE1 HE1 SINGLE n 1.082 0.0130 0.944 0.0175 -TA2 CD1 HD1 SINGLE n 1.082 0.0130 0.944 0.0174 +TA2 OH1 COH SINGLE n 1.423 0.0115 1.423 0.0115 +TA2 COH C SINGLE n 1.507 0.0200 1.507 0.0200 +TA2 COH CA SINGLE n 1.531 0.0146 1.531 0.0146 +TA2 C O DOUBLE n 1.253 0.0175 1.253 0.0175 +TA2 CA N SINGLE n 1.478 0.0159 1.478 0.0159 +TA2 CA CG SINGLE n 1.518 0.0100 1.518 0.0100 +TA2 CG CD2 DOUBLE y 1.385 0.0186 1.385 0.0186 +TA2 CG CD1 SINGLE y 1.385 0.0186 1.385 0.0186 +TA2 CD2 CE2 SINGLE y 1.386 0.0131 1.386 0.0131 +TA2 CE2 CZ DOUBLE y 1.376 0.0151 1.376 0.0151 +TA2 CZ CE1 SINGLE y 1.376 0.0151 1.376 0.0151 +TA2 CE1 CD1 DOUBLE y 1.386 0.0131 1.386 0.0131 +TA2 C OXT SINGLE n 1.253 0.0175 1.253 0.0175 +TA2 COH HOH SINGLE n 1.092 0.0100 0.984 0.0200 +TA2 CA HA SINGLE n 1.092 0.0100 0.987 0.0200 +TA2 N H SINGLE n 1.018 0.0520 0.914 0.0200 +TA2 N H2 SINGLE n 1.018 0.0520 0.914 0.0200 +TA2 CD2 HD2 SINGLE n 1.085 0.0150 0.944 0.0143 +TA2 CE2 HE2 SINGLE n 1.085 0.0150 0.944 0.0180 +TA2 CZ HZ SINGLE n 1.085 0.0150 0.944 0.0170 +TA2 CE1 HE1 SINGLE n 1.085 0.0150 0.944 0.0180 +TA2 CD1 HD1 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -89,47 +110,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TA2 COH OH1 HOH1 109.265 3.00 -TA2 OH1 COH C 109.314 1.96 -TA2 OH1 COH CA 109.752 2.59 -TA2 OH1 COH HOH 108.183 1.96 -TA2 C COH CA 111.094 2.85 -TA2 C COH HOH 108.656 1.50 -TA2 CA COH HOH 108.412 1.50 -TA2 COH C O 111.469 1.50 -TA2 COH C H1 109.582 1.50 -TA2 COH C H3 109.582 1.50 -TA2 O C H1 109.268 1.50 -TA2 O C H3 109.268 1.50 -TA2 H1 C H3 108.313 1.50 -TA2 C O HO 108.280 3.00 -TA2 COH CA N 111.883 2.59 -TA2 COH CA CG 114.427 1.50 -TA2 COH CA HA 105.837 1.50 -TA2 N CA CG 113.691 2.29 -TA2 N CA HA 107.543 1.50 -TA2 CG CA HA 107.531 1.50 -TA2 CA N H 107.811 3.00 -TA2 CA N H2 107.811 3.00 -TA2 H N H2 105.995 3.00 -TA2 CA CG CD2 120.770 1.53 -TA2 CA CG CD1 120.770 1.53 -TA2 CD2 CG CD1 118.460 1.50 -TA2 CG CD2 CE2 120.588 1.50 -TA2 CG CD2 HD2 119.682 1.50 -TA2 CE2 CD2 HD2 119.730 1.50 -TA2 CD2 CE2 CZ 120.216 1.50 -TA2 CD2 CE2 HE2 119.847 1.50 -TA2 CZ CE2 HE2 119.938 1.50 -TA2 CE2 CZ CE1 119.933 1.50 -TA2 CE2 CZ HZ 120.033 1.50 -TA2 CE1 CZ HZ 120.033 1.50 -TA2 CZ CE1 CD1 120.216 1.50 -TA2 CZ CE1 HE1 119.938 1.50 -TA2 CD1 CE1 HE1 119.847 1.50 -TA2 CG CD1 CE1 120.588 1.50 -TA2 CG CD1 HD1 119.682 1.50 -TA2 CE1 CD1 HD1 119.730 1.50 +TA2 OH1 COH C 110.719 3.00 +TA2 OH1 COH CA 110.075 3.00 +TA2 OH1 COH HOH 108.109 3.00 +TA2 C COH CA 113.197 2.85 +TA2 C COH HOH 108.474 1.50 +TA2 CA COH HOH 109.198 1.50 +TA2 COH C O 117.179 3.00 +TA2 COH C OXT 117.179 3.00 +TA2 O C OXT 125.643 1.50 +TA2 COH CA N 111.845 3.00 +TA2 COH CA CG 111.725 3.00 +TA2 COH CA HA 107.977 1.50 +TA2 N CA CG 112.928 3.00 +TA2 N CA HA 107.607 1.50 +TA2 CG CA HA 107.581 1.69 +TA2 CA N H 109.508 3.00 +TA2 CA N H2 109.508 3.00 +TA2 H N H2 106.694 3.00 +TA2 CA CG CD2 120.770 2.58 +TA2 CA CG CD1 120.770 2.58 +TA2 CD2 CG CD1 118.461 1.50 +TA2 CG CD2 CE2 120.630 1.50 +TA2 CG CD2 HD2 119.655 1.50 +TA2 CE2 CD2 HD2 119.715 1.50 +TA2 CD2 CE2 CZ 120.196 1.50 +TA2 CD2 CE2 HE2 119.847 1.50 +TA2 CZ CE2 HE2 119.957 1.50 +TA2 CE2 CZ CE1 119.888 1.50 +TA2 CE2 CZ HZ 120.056 1.50 +TA2 CE1 CZ HZ 120.056 1.50 +TA2 CZ CE1 CD1 120.196 1.50 +TA2 CZ CE1 HE1 119.957 1.50 +TA2 CD1 CE1 HE1 119.847 1.50 +TA2 CG CD1 CE1 120.630 1.50 +TA2 CG CD1 HD1 119.655 1.50 +TA2 CE1 CD1 HD1 119.715 1.50 loop_ _chem_comp_tor.comp_id @@ -141,18 +157,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TA2 sp3_sp3_1 C COH OH1 HOH1 180.000 10.0 3 -TA2 const_17 CG CD1 CE1 CZ 0.000 10.0 2 -TA2 sp3_sp3_4 O C COH OH1 180.000 10.0 3 -TA2 sp3_sp3_13 N CA COH OH1 180.000 10.0 3 -TA2 sp3_sp3_22 COH C O HO 180.000 10.0 3 -TA2 sp3_sp3_25 COH CA N H 180.000 10.0 3 -TA2 sp2_sp3_1 CD2 CG CA COH 150.000 10.0 6 -TA2 const_22 CE1 CD1 CG CA 180.000 10.0 2 -TA2 const_sp2_sp2_2 CE2 CD2 CG CA 180.000 5.0 2 -TA2 const_sp2_sp2_5 CG CD2 CE2 CZ 0.000 5.0 2 -TA2 const_sp2_sp2_9 CD2 CE2 CZ CE1 0.000 5.0 2 -TA2 const_13 CD1 CE1 CZ CE2 0.000 10.0 2 +TA2 const_0 CG CD1 CE1 CZ 0.000 0.0 1 +TA2 sp2_sp3_1 O C COH OH1 0.000 20.0 6 +TA2 sp3_sp3_1 N CA COH OH1 180.000 10.0 3 +TA2 sp3_sp3_2 COH CA N H 180.000 10.0 3 +TA2 sp2_sp3_2 CD2 CG CA COH 150.000 20.0 6 +TA2 const_1 CE1 CD1 CG CA 180.000 0.0 1 +TA2 const_2 CE2 CD2 CG CA 180.000 0.0 1 +TA2 const_3 CG CD2 CE2 CZ 0.000 0.0 1 +TA2 const_4 CD2 CE2 CZ CE1 0.000 0.0 1 +TA2 const_5 CD1 CE1 CZ CE2 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -182,6 +196,22 @@ TA2 plan-1 HD2 0.020 TA2 plan-1 HE1 0.020 TA2 plan-1 HE2 0.020 TA2 plan-1 HZ 0.020 +TA2 plan-2 C 0.020 +TA2 plan-2 COH 0.020 +TA2 plan-2 O 0.020 +TA2 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 +TA2 ring-1 CG YES +TA2 ring-1 CD2 YES +TA2 ring-1 CE2 YES +TA2 ring-1 CZ YES +TA2 ring-1 CE1 YES +TA2 ring-1 CD1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -189,20 +219,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TA2 SMILES ACDLabs 10.04 OCC(O)C(N)c1ccccc1 -TA2 SMILES_CANONICAL CACTVS 3.341 N[C@H]([C@@H](O)CO)c1ccccc1 -TA2 SMILES CACTVS 3.341 N[CH]([CH](O)CO)c1ccccc1 -TA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H]([C@H](CO)O)N -TA2 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(C(CO)O)N -TA2 InChI InChI 1.03 InChI=1S/C9H13NO2/c10-9(8(12)6-11)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m0/s1 -TA2 InChIKey InChI 1.03 BZKZAJCMPHVHOH-IUCAKERBSA-N +TA2 SMILES ACDLabs 10.04 "OCC(O)C(N)c1ccccc1" +TA2 InChI InChI 1.06 "InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1" +TA2 InChIKey InChI 1.06 RZARFIRJROUVLM-JGVFFNPUSA-N +TA2 SMILES_CANONICAL CACTVS 3.385 "N[C@H]([C@@H](O)C(O)=O)c1ccccc1" +TA2 SMILES CACTVS 3.385 "N[CH]([CH](O)C(O)=O)c1ccccc1" +TA2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]([C@H](C(=O)O)O)N" +TA2 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(C(C(=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 -TA2 acedrg 243 "dictionary generator" -TA2 acedrg_database 11 "data source" -TA2 rdkit 2017.03.2 "Chemoinformatics tool" -TA2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TA2 acedrg 314 "dictionary generator" +TA2 acedrg_database 12 "data source" +TA2 rdkit 2023.03.3 "Chemoinformatics tool" +TA2 servalcat 0.4.102 'optimization tool' diff --git a/v/V7P.cif b/v/V7P.cif index aa0b83452c..d9a5763ee2 100644 --- a/v/V7P.cif +++ b/v/V7P.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V7P V7P (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal NON-POLYMER 27 16 . +V7P V7P "(2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal" NON-POLYMER 28 17 . data_comp_V7P loop_ @@ -20,72 +20,107 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V7P C2 C2 C CR6 0 14.101 -5.642 -30.418 -V7P C3 C3 C CR16 0 15.196 -5.306 -31.203 -V7P C4 C4 C CR16 0 15.000 -4.992 -32.518 -V7P C5 C5 C CR66 0 13.702 -5.006 -33.079 -V7P C7 C7 C CR16 0 12.366 -4.696 -34.923 -V7P C8 C8 C CR16 0 11.201 -5.022 -34.205 -V7P C9 C9 C CR6 0 11.284 -5.355 -32.877 -V7P C10 C10 C CR66 0 12.584 -5.354 -32.257 -V7P C11 C11 C CR16 0 12.830 -5.675 -30.892 -V7P C C C C1 0 7.966 -4.933 -30.928 -V7P N N N NT2 0 10.183 -3.897 -30.442 -V7P O O O O 0 7.904 -5.668 -29.994 -V7P F1 F1 F F 0 14.325 -5.950 -29.110 -V7P N6 N6 N NRD6 0 13.577 -4.681 -34.406 -V7P CA CA C CH1 0 9.334 -4.492 -31.479 -V7P CB CB C CH2 0 10.022 -5.703 -32.121 -V7P H1 H1 H H 0 16.053 -5.295 -30.838 -V7P H7 H2 H H 0 15.736 -4.764 -33.056 -V7P H3 H3 H H 0 12.276 -4.471 -35.840 -V7P H4 H4 H H 0 10.360 -5.016 -34.631 -V7P H5 H5 H H 0 12.118 -5.906 -30.324 -V7P H6 H6 H H 0 7.174 -4.615 -31.338 -V7P H H7 H H 0 9.784 -3.156 -30.116 -V7P H2 H8 H H 0 10.276 -4.479 -29.760 -V7P HA H10 H H 0 9.181 -3.817 -32.179 -V7P H11 H11 H H 0 10.224 -6.361 -31.426 -V7P H12 H12 H H 0 9.391 -6.121 -32.744 +V7P C2 C2 C CR6 0 -2.185 1.556 1.479 +V7P C3 C3 C CR16 0 -3.308 0.748 1.585 +V7P C4 C4 C CR16 0 -3.351 -0.408 0.866 +V7P C5 C5 C CR66 0 -2.279 -0.783 0.029 +V7P C7 C7 C CR16 0 -1.404 -2.311 -1.437 +V7P C8 C8 C CR16 0 -0.231 -1.562 -1.610 +V7P C9 C9 C CR6 0 -0.068 -0.374 -0.937 +V7P C10 C10 C CR66 0 -1.134 0.059 -0.067 +V7P C11 C11 C CR16 0 -1.123 1.256 0.695 +V7P C C C C 0 3.691 0.696 -0.692 +V7P N N N NT3 1 2.126 0.416 1.197 +V7P O O O O 0 3.849 1.918 -0.461 +V7P F1 F1 F F 0 -2.162 2.706 2.204 +V7P N6 N6 N NRD6 0 -2.399 -1.959 -0.658 +V7P CA CA C CH1 0 2.387 0.029 -0.220 +V7P CB CB C CH2 0 1.224 0.387 -1.170 +V7P OXT OXT O OC -1 4.513 -0.040 -1.282 +V7P H1 H1 H H 0 -4.015 0.992 2.134 +V7P H7 H7 H H 0 -4.109 -0.967 0.929 +V7P H3 H3 H H 0 -1.487 -3.126 -1.914 +V7P H4 H4 H H 0 0.450 -1.869 -2.185 +V7P H5 H5 H H 0 -0.383 1.835 0.657 +V7P H H H H 0 2.846 0.216 1.703 +V7P H2 H2 H H 0 1.423 -0.042 1.529 +V7P H6 H6 H H 0 1.965 1.301 1.266 +V7P HA HA H H 0 2.511 -0.957 -0.251 +V7P H11 H11 H H 0 1.053 1.351 -1.101 +V7P H12 H12 H H 0 1.525 0.232 -2.094 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V7P C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +V7P C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +V7P C4 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>} +V7P C5 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>} +V7P C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +V7P C8 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +V7P C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +V7P C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|F<1>,2|C<3>,2|H<1>} +V7P C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +V7P C C(CCHN)(O)2 +V7P N N(CCCH)(H)3 +V7P O O(CCO) +V7P F1 F(C[6a]C[6a]2) +V7P N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +V7P CA C(CC[6a]HH)(NH3)(COO)(H) +V7P CB C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2 +V7P OXT O(CCO) +V7P H1 H(C[6a]C[6a]2) +V7P H7 H(C[6a]C[6a,6a]C[6a]) +V7P H3 H(C[6a]C[6a]N[6a]) +V7P H4 H(C[6a]C[6a]2) +V7P H5 H(C[6a]C[6a,6a]C[6a]) +V7P H H(NCHH) +V7P H2 H(NCHH) +V7P H6 H(NCHH) +V7P HA H(CCCN) +V7P H11 H(CC[6a]CH) +V7P H12 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 -V7P C7 N6 DOUBLE y 1.313 0.0100 1.313 0.0100 -V7P C7 C8 SINGLE y 1.404 0.0100 1.404 0.0100 -V7P C5 N6 SINGLE y 1.368 0.0100 1.368 0.0100 -V7P C8 C9 DOUBLE y 1.368 0.0100 1.368 0.0100 +V7P C7 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +V7P C7 C8 SINGLE y 1.403 0.0100 1.403 0.0100 +V7P C5 N6 SINGLE y 1.367 0.0110 1.367 0.0110 +V7P C8 C9 DOUBLE y 1.372 0.0129 1.372 0.0129 V7P C4 C5 DOUBLE y 1.410 0.0100 1.410 0.0100 -V7P C5 C10 SINGLE y 1.424 0.0100 1.424 0.0100 -V7P C9 C10 SINGLE y 1.431 0.0100 1.431 0.0100 -V7P C9 CB SINGLE n 1.509 0.0100 1.509 0.0100 +V7P C5 C10 SINGLE y 1.423 0.0100 1.423 0.0100 +V7P C9 C10 SINGLE y 1.436 0.0100 1.436 0.0100 +V7P C9 CB SINGLE n 1.511 0.0105 1.511 0.0105 V7P C3 C4 SINGLE y 1.362 0.0100 1.362 0.0100 -V7P C10 C11 DOUBLE y 1.418 0.0100 1.418 0.0100 -V7P CA CB SINGLE n 1.533 0.0105 1.533 0.0105 -V7P C CA SINGLE n 1.539 0.0100 1.539 0.0100 -V7P N CA SINGLE n 1.466 0.0118 1.466 0.0118 -V7P C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -V7P C2 C11 SINGLE y 1.354 0.0100 1.354 0.0100 -V7P C O DOUBLE n 1.191 0.0200 1.191 0.0200 -V7P C2 F1 SINGLE n 1.362 0.0100 1.362 0.0100 -V7P C3 H1 SINGLE n 1.082 0.0130 0.931 0.0100 -V7P C4 H7 SINGLE n 1.082 0.0130 0.940 0.0200 -V7P C7 H3 SINGLE n 1.082 0.0130 0.948 0.0200 -V7P C8 H4 SINGLE n 1.082 0.0130 0.943 0.0168 -V7P C11 H5 SINGLE n 1.082 0.0130 0.943 0.0200 -V7P C H6 SINGLE n 1.082 0.0130 0.947 0.0200 -V7P N H SINGLE n 1.036 0.0160 0.902 0.0200 -V7P N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -V7P CA HA SINGLE n 1.089 0.0100 0.984 0.0149 -V7P CB H11 SINGLE n 1.089 0.0100 0.981 0.0169 -V7P CB H12 SINGLE n 1.089 0.0100 0.981 0.0169 +V7P C10 C11 DOUBLE y 1.415 0.0100 1.415 0.0100 +V7P CA CB SINGLE n 1.537 0.0120 1.537 0.0120 +V7P C CA SINGLE n 1.531 0.0171 1.531 0.0171 +V7P N CA SINGLE n 1.489 0.0100 1.489 0.0100 +V7P C2 C3 DOUBLE y 1.389 0.0111 1.389 0.0111 +V7P C2 C11 SINGLE y 1.355 0.0100 1.355 0.0100 +V7P C O DOUBLE n 1.251 0.0183 1.251 0.0183 +V7P C2 F1 SINGLE n 1.360 0.0100 1.360 0.0100 +V7P C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +V7P C3 H1 SINGLE n 1.085 0.0150 0.928 0.0198 +V7P C4 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +V7P C7 H3 SINGLE n 1.085 0.0150 0.948 0.0194 +V7P C8 H4 SINGLE n 1.085 0.0150 0.943 0.0169 +V7P C11 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +V7P N H SINGLE n 1.018 0.0520 0.902 0.0102 +V7P N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +V7P N H6 SINGLE n 1.018 0.0520 0.902 0.0102 +V7P CA HA SINGLE n 1.092 0.0100 0.994 0.0200 +V7P CB H11 SINGLE n 1.092 0.0100 0.983 0.0163 +V7P CB H12 SINGLE n 1.092 0.0100 0.983 0.0163 loop_ _chem_comp_angle.comp_id @@ -94,52 +129,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V7P C3 C2 C11 123.114 1.50 -V7P C3 C2 F1 117.899 1.50 -V7P C11 C2 F1 118.997 1.50 -V7P C4 C3 C2 118.563 1.50 -V7P C4 C3 H1 120.692 1.50 -V7P C2 C3 H1 120.745 1.50 -V7P C5 C4 C3 120.089 1.50 -V7P C5 C4 H7 119.914 1.50 -V7P C3 C4 H7 119.997 1.50 -V7P N6 C5 C4 118.081 1.50 -V7P N6 C5 C10 122.701 1.50 -V7P C4 C5 C10 119.218 1.50 -V7P N6 C7 C8 124.018 1.50 -V7P N6 C7 H3 117.853 1.50 -V7P C8 C7 H3 118.129 1.50 -V7P C7 C8 C9 119.719 1.50 -V7P C7 C8 H4 120.568 1.50 -V7P C9 C8 H4 119.713 1.50 -V7P C8 C9 C10 118.812 1.50 -V7P C8 C9 CB 120.801 1.55 -V7P C10 C9 CB 120.387 1.50 -V7P C5 C10 C9 118.106 1.50 -V7P C5 C10 C11 119.246 1.50 -V7P C9 C10 C11 122.648 1.50 -V7P C10 C11 C2 119.760 1.50 -V7P C10 C11 H5 119.607 1.50 -V7P C2 C11 H5 120.633 1.50 -V7P CA C O 120.289 1.60 -V7P CA C H6 119.547 2.53 -V7P O C H6 120.163 1.50 -V7P CA N H 109.453 3.00 -V7P CA N H2 109.453 3.00 -V7P H N H2 107.559 3.00 -V7P C7 N6 C5 116.644 1.50 -V7P CB CA C 108.756 3.00 -V7P CB CA N 110.386 2.27 -V7P CB CA HA 108.240 1.50 -V7P C CA N 112.134 2.59 -V7P C CA HA 108.186 1.50 -V7P N CA HA 108.372 1.54 -V7P C9 CB CA 113.541 1.87 -V7P C9 CB H11 108.847 1.50 -V7P C9 CB H12 108.847 1.50 -V7P CA CB H11 108.793 1.50 -V7P CA CB H12 108.793 1.50 -V7P H11 CB H12 107.735 1.50 +V7P C3 C2 C11 123.347 1.50 +V7P C3 C2 F1 117.776 1.50 +V7P C11 C2 F1 118.878 1.50 +V7P C4 C3 C2 118.450 1.50 +V7P C4 C3 H1 120.958 2.39 +V7P C2 C3 H1 120.592 1.50 +V7P C5 C4 C3 120.411 1.50 +V7P C5 C4 H7 119.789 1.50 +V7P C3 C4 H7 119.800 1.50 +V7P N6 C5 C4 118.248 1.50 +V7P N6 C5 C10 122.630 1.50 +V7P C4 C5 C10 119.122 1.50 +V7P N6 C7 C8 124.031 1.50 +V7P N6 C7 H3 117.813 1.50 +V7P C8 C7 H3 118.157 1.50 +V7P C7 C8 C9 119.648 1.50 +V7P C7 C8 H4 120.624 1.50 +V7P C9 C8 H4 119.728 1.50 +V7P C8 C9 C10 118.811 1.50 +V7P C8 C9 CB 120.465 3.00 +V7P C10 C9 CB 120.724 2.21 +V7P C5 C10 C9 118.124 1.50 +V7P C5 C10 C11 119.119 1.50 +V7P C9 C10 C11 122.758 1.71 +V7P C10 C11 C2 119.551 1.50 +V7P C10 C11 H5 119.557 1.50 +V7P C2 C11 H5 120.891 1.50 +V7P CA C O 117.219 3.00 +V7P CA C OXT 117.219 3.00 +V7P O C OXT 125.562 1.50 +V7P CA N H 109.791 3.00 +V7P CA N H2 109.791 3.00 +V7P CA N H6 109.791 3.00 +V7P H N H2 109.032 3.00 +V7P H N H6 109.032 3.00 +V7P H2 N H6 109.032 3.00 +V7P C7 N6 C5 116.757 1.50 +V7P CB CA C 111.955 3.00 +V7P CB CA N 109.849 3.00 +V7P CB CA HA 108.366 1.50 +V7P C CA N 109.085 1.50 +V7P C CA HA 108.746 1.50 +V7P N CA HA 108.547 1.50 +V7P C9 CB CA 114.047 2.45 +V7P C9 CB H11 108.975 1.50 +V7P C9 CB H12 108.975 1.50 +V7P CA CB H11 108.604 1.50 +V7P CA CB H12 108.604 1.50 +V7P H11 CB H12 107.699 2.39 loop_ _chem_comp_tor.comp_id @@ -151,21 +189,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V7P const_sp2_sp2_3 F1 C2 C3 C4 180.000 5.0 2 -V7P const_38 C10 C11 C2 F1 180.000 10.0 2 -V7P sp3_sp3_10 CB CA N H 180.000 10.0 3 -V7P sp3_sp3_1 C CA CB C9 180.000 10.0 3 -V7P const_sp2_sp2_5 C2 C3 C4 C5 0.000 5.0 2 -V7P const_10 C3 C4 C5 N6 180.000 10.0 2 -V7P const_22 C4 C5 N6 C7 180.000 10.0 2 -V7P const_13 C9 C10 C5 N6 0.000 10.0 2 -V7P const_23 C8 C7 N6 C5 0.000 10.0 2 -V7P const_25 N6 C7 C8 C9 0.000 10.0 2 -V7P const_30 C7 C8 C9 CB 180.000 10.0 2 -V7P sp2_sp3_2 C8 C9 CB CA -90.000 10.0 6 -V7P const_34 C5 C10 C9 CB 180.000 10.0 2 -V7P const_17 C5 C10 C11 C2 0.000 10.0 2 -V7P sp2_sp3_7 O C CA CB 0.000 10.0 6 +V7P const_0 F1 C2 C3 C4 180.000 0.0 1 +V7P const_1 C10 C11 C2 F1 180.000 0.0 1 +V7P sp3_sp3_1 CB CA N H 180.000 10.0 3 +V7P sp3_sp3_2 C CA CB C9 180.000 10.0 3 +V7P const_2 C2 C3 C4 C5 0.000 0.0 1 +V7P const_3 C3 C4 C5 N6 180.000 0.0 1 +V7P const_4 C4 C5 N6 C7 180.000 0.0 1 +V7P const_5 C9 C10 C5 N6 0.000 0.0 1 +V7P const_6 C8 C7 N6 C5 0.000 0.0 1 +V7P const_7 N6 C7 C8 C9 0.000 0.0 1 +V7P const_8 C7 C8 C9 CB 180.000 0.0 1 +V7P sp2_sp3_1 C8 C9 CB CA -90.000 20.0 6 +V7P const_9 C5 C10 C9 CB 180.000 0.0 1 +V7P const_10 C5 C10 C11 C2 0.000 0.0 1 +V7P sp2_sp3_2 O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -188,21 +226,45 @@ V7P plan-1 C2 0.020 V7P plan-1 C3 0.020 V7P plan-1 C4 0.020 V7P plan-1 C5 0.020 -V7P plan-1 C7 0.020 -V7P plan-1 C8 0.020 V7P plan-1 C9 0.020 -V7P plan-1 CB 0.020 V7P plan-1 F1 0.020 V7P plan-1 H1 0.020 -V7P plan-1 H7 0.020 -V7P plan-1 H3 0.020 -V7P plan-1 H4 0.020 V7P plan-1 H5 0.020 +V7P plan-1 H7 0.020 V7P plan-1 N6 0.020 -V7P plan-2 C 0.020 -V7P plan-2 CA 0.020 -V7P plan-2 H6 0.020 -V7P plan-2 O 0.020 +V7P plan-2 C10 0.020 +V7P plan-2 C11 0.020 +V7P plan-2 C4 0.020 +V7P plan-2 C5 0.020 +V7P plan-2 C7 0.020 +V7P plan-2 C8 0.020 +V7P plan-2 C9 0.020 +V7P plan-2 CB 0.020 +V7P plan-2 H3 0.020 +V7P plan-2 H4 0.020 +V7P plan-2 N6 0.020 +V7P plan-3 C 0.020 +V7P plan-3 CA 0.020 +V7P plan-3 O 0.020 +V7P plan-3 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 +V7P ring-1 C2 YES +V7P ring-1 C3 YES +V7P ring-1 C4 YES +V7P ring-1 C5 YES +V7P ring-1 C10 YES +V7P ring-1 C11 YES +V7P ring-2 C5 YES +V7P ring-2 C7 YES +V7P ring-2 C8 YES +V7P ring-2 C9 YES +V7P ring-2 C10 YES +V7P ring-2 N6 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -210,20 +272,27 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -V7P SMILES ACDLabs 12.01 c2(F)ccc1c(c(ccn1)CC(C=O)N)c2 -V7P InChI InChI 1.03 InChI=1S/C12H11FN2O/c13-9-1-2-12-11(6-9)8(3-4-15-12)5-10(14)7-16/h1-4,6-7,10H,5,14H2/t10-/m0/s1 -V7P InChIKey InChI 1.03 SALTUMYFHIHUOT-JTQLQIEISA-N -V7P SMILES_CANONICAL CACTVS 3.385 N[C@@H](Cc1ccnc2ccc(F)cc12)C=O -V7P SMILES CACTVS 3.385 N[CH](Cc1ccnc2ccc(F)cc12)C=O -V7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1F)c(ccn2)C[C@@H](C=O)N -V7P SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1F)c(ccn2)CC(C=O)N +V7P SMILES ACDLabs 12.01 "c2(F)ccc1c(c(ccn1)CC(C=O)N)c2" +V7P InChI InChI 1.06 "InChI=1S/C12H11FN2O2/c13-8-1-2-11-9(6-8)7(3-4-15-11)5-10(14)12(16)17/h1-4,6,10H,5,14H2,(H,16,17)/t10-/m0/s1" +V7P InChIKey InChI 1.06 OZPFCLPKUBXWSH-JTQLQIEISA-N +V7P SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccnc2ccc(F)cc12)C(O)=O" +V7P SMILES CACTVS 3.385 "N[CH](Cc1ccnc2ccc(F)cc12)C(O)=O" +V7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)c(ccn2)C[C@@H](C(=O)O)N" +V7P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)c(ccn2)CC(C(=O)O)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 +V7P acedrg 314 "dictionary generator" +V7P acedrg_database 12 "data source" +V7P rdkit 2023.03.3 "Chemoinformatics tool" +V7P servalcat 0.4.102 'optimization tool' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V7P acedrg 243 "dictionary generator" -V7P acedrg_database 11 "data source" -V7P rdkit 2017.03.2 "Chemoinformatics tool" -V7P refmac5 5.8.0238 "optimization tool" +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +V7P peptide H6 H3 diff --git a/x/XX2.cif b/x/XX2.cif index bdbb3c6c2c..ca1c3bf843 100644 --- a/x/XX2.cif +++ b/x/XX2.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XX2 XX2 "1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED" NON-POLYMER 16 11 . +XX2 XX2 "1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED" NON-POLYMER 15 11 . data_comp_XX2 loop_ @@ -20,43 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XX2 O11 O11 O OC -1 5.963 -36.252 36.666 -XX2 N9 N9 N NH0 1 4.773 -36.552 36.848 -XX2 O10 O10 O O 0 3.928 -35.673 37.081 -XX2 C4 C4 C CR6 0 4.360 -37.963 36.785 -XX2 C3 C3 C CR16 0 3.038 -38.312 36.985 -XX2 C2 C2 C CH1 0 2.516 -39.731 36.942 -XX2 O8 O8 O OH1 0 1.424 -39.839 36.033 -XX2 C5 C5 C CR16 0 5.327 -38.963 36.518 -XX2 C6 C6 C CR16 0 4.973 -40.298 36.453 -XX2 C1 C1 C CR6 0 3.594 -40.741 36.654 -XX2 O7 O7 O O 0 3.310 -41.929 36.590 -XX2 H3 H3 H H 0 2.392 -37.647 37.164 -XX2 H H H H 0 2.185 -39.931 37.851 -XX2 HO8 HO8 H H 0 1.103 -40.624 36.081 -XX2 H5 H5 H H 0 6.228 -38.732 36.381 -XX2 H6 H6 H H 0 5.641 -40.946 36.273 +XX2 O11 O11 O OC -1 -3.330 -0.190 0.534 +XX2 N9 N9 N NH0 1 -2.382 -0.893 0.205 +XX2 O10 O10 O O 0 -2.519 -2.081 -0.055 +XX2 C4 C4 C CR6 0 -1.036 -0.288 0.121 +XX2 C3 C3 C CR16 0 0.038 -1.076 -0.249 +XX2 C2 C2 C CR6 -1 1.299 -0.510 -0.328 +XX2 O8 O8 O OH1 0 2.364 -1.287 -0.694 +XX2 C5 C5 C CR16 0 -0.864 1.052 0.412 +XX2 C6 C6 C CR16 0 0.401 1.605 0.330 +XX2 C1 C1 C CR6 0 1.502 0.847 -0.038 +XX2 O7 O7 O O 0 2.646 1.344 -0.114 +XX2 H3 H3 H H 0 -0.071 -1.989 -0.449 +XX2 HO8 HO8 H H 0 2.403 -1.336 -1.572 +XX2 H5 H5 H H 0 -1.591 1.592 0.665 +XX2 H6 H6 H H 0 0.522 2.518 0.527 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -XX2 O11 O(NC[6]O) -XX2 N9 N(C[6]C[6]2)(O)2 -XX2 O10 O(NC[6]O) -XX2 C4 C[6](C[6]C[6]H)2(NOO){1|C<3>,1|O<2>,2|H<1>} -XX2 C3 C[6](C[6]C[6]HO)(C[6]C[6]N)(H){1|C<3>,1|H<1>,1|O<1>} -XX2 C2 C[6](C[6]C[6]H)(C[6]C[6]O)(OH)(H){1|C<3>,1|H<1>,1|N<3>} -XX2 O8 O(C[6]C[6]2H)(H) -XX2 C5 C[6](C[6]C[6]H)(C[6]C[6]N)(H){1|C<4>,1|H<1>,1|O<1>} -XX2 C6 C[6](C[6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>} -XX2 C1 C[6](C[6]C[6]HO)(C[6]C[6]H)(O){1|C<3>,2|H<1>} -XX2 O7 O(C[6]C[6]2) -XX2 H3 H(C[6]C[6]2) -XX2 H H(C[6]C[6]2O) -XX2 HO8 H(OC[6]) -XX2 H5 H(C[6]C[6]2) -XX2 H6 H(C[6]C[6]2) +XX2 O11 O(NC[6a]O) +XX2 N9 N(C[6a]C[6a]2)(O)2 +XX2 O10 O(NC[6a]O) +XX2 C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|O<2>} +XX2 C3 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<1>} +XX2 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|H<1>,1|N<3>} +XX2 O8 O(C[6a]C[6a]2)(H) +XX2 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<1>} +XX2 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|N<3>,1|O<2>} +XX2 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<3>,2|H<1>} +XX2 O7 O(C[6a]C[6a]2) +XX2 H3 H(C[6a]C[6a]2) +XX2 HO8 H(OC[6a]) +XX2 H5 H(C[6a]C[6a]2) +XX2 H6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -68,22 +66,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XX2 O11 N9 SINGLE n 1.235 0.0200 1.235 0.0200 -XX2 N9 O10 DOUBLE n 1.235 0.0200 1.235 0.0200 -XX2 N9 C4 SINGLE n 1.451 0.0141 1.451 0.0141 -XX2 C4 C3 DOUBLE n 1.339 0.0200 1.339 0.0200 -XX2 C4 C5 SINGLE n 1.391 0.0154 1.391 0.0154 -XX2 C3 C2 SINGLE n 1.498 0.0200 1.498 0.0200 -XX2 C2 O8 SINGLE n 1.423 0.0168 1.423 0.0168 -XX2 C2 C1 SINGLE n 1.498 0.0200 1.498 0.0200 -XX2 C5 C6 DOUBLE n 1.375 0.0122 1.375 0.0122 -XX2 C6 C1 SINGLE n 1.456 0.0182 1.456 0.0182 -XX2 C1 O7 DOUBLE n 1.223 0.0113 1.223 0.0113 -XX2 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0118 -XX2 C2 H SINGLE n 1.092 0.0100 0.988 0.0155 -XX2 O8 HO8 SINGLE n 0.972 0.0180 0.849 0.0200 -XX2 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0200 -XX2 C6 H6 SINGLE n 1.085 0.0150 0.948 0.0162 +XX2 O11 N9 SINGLE n 1.222 0.0124 1.222 0.0124 +XX2 N9 O10 DOUBLE n 1.222 0.0124 1.222 0.0124 +XX2 N9 C4 SINGLE n 1.467 0.0100 1.467 0.0100 +XX2 C4 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 +XX2 C4 C5 SINGLE y 1.379 0.0110 1.379 0.0110 +XX2 C3 C2 SINGLE y 1.385 0.0100 1.385 0.0100 +XX2 C2 O8 SINGLE n 1.368 0.0152 1.368 0.0152 +XX2 C2 C1 SINGLE y 1.398 0.0167 1.398 0.0167 +XX2 C5 C6 DOUBLE y 1.382 0.0107 1.382 0.0107 +XX2 C6 C1 SINGLE y 1.383 0.0113 1.383 0.0113 +XX2 C1 O7 DOUBLE n 1.249 0.0200 1.249 0.0200 +XX2 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0153 +XX2 O8 HO8 SINGLE n 0.972 0.0180 0.880 0.0200 +XX2 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +XX2 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -92,31 +89,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XX2 O11 N9 O10 122.793 2.01 -XX2 O11 N9 C4 118.603 1.50 -XX2 O10 N9 C4 118.603 1.50 -XX2 N9 C4 C3 120.729 3.00 -XX2 N9 C4 C5 119.669 1.50 -XX2 C3 C4 C5 119.602 3.00 -XX2 C4 C3 C2 121.441 3.00 -XX2 C4 C3 H3 120.177 1.50 -XX2 C2 C3 H3 118.382 3.00 -XX2 C3 C2 O8 110.706 3.00 -XX2 C3 C2 C1 114.694 3.00 -XX2 C3 C2 H 106.211 3.00 -XX2 O8 C2 C1 110.706 3.00 -XX2 O8 C2 H 108.333 1.61 -XX2 C1 C2 H 106.211 3.00 -XX2 C2 O8 HO8 108.029 3.00 -XX2 C4 C5 C6 119.558 1.50 -XX2 C4 C5 H5 120.191 1.50 -XX2 C6 C5 H5 120.251 3.00 -XX2 C5 C6 C1 121.759 1.50 -XX2 C5 C6 H6 119.330 2.82 -XX2 C1 C6 H6 118.911 1.50 -XX2 C2 C1 C6 121.050 3.00 -XX2 C2 C1 O7 118.784 3.00 -XX2 C6 C1 O7 120.166 1.50 +XX2 O11 N9 O10 123.504 1.50 +XX2 O11 N9 C4 118.248 1.50 +XX2 O10 N9 C4 118.248 1.50 +XX2 N9 C4 C3 117.917 1.50 +XX2 N9 C4 C5 118.655 1.50 +XX2 C3 C4 C5 123.428 1.50 +XX2 C4 C3 C2 120.396 2.14 +XX2 C4 C3 H3 120.308 1.50 +XX2 C2 C3 H3 119.296 1.50 +XX2 C3 C2 O8 119.908 3.00 +XX2 C3 C2 C1 120.184 1.78 +XX2 O8 C2 C1 119.908 3.00 +XX2 C2 O8 HO8 109.471 3.00 +XX2 C4 C5 C6 119.341 1.50 +XX2 C4 C5 H5 120.708 1.50 +XX2 C6 C5 H5 119.952 1.50 +XX2 C5 C6 C1 120.378 1.50 +XX2 C5 C6 H6 120.123 1.50 +XX2 C1 C6 H6 119.500 1.50 +XX2 C2 C1 C6 116.274 1.50 +XX2 C2 C1 O7 121.000 2.41 +XX2 C6 C1 O7 122.726 2.94 loop_ _chem_comp_tor.comp_id @@ -128,71 +122,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XX2 sp2_sp2_1 C3 C4 N9 O11 180.000 5.0 2 -XX2 sp2_sp2_2 C5 C4 N9 O10 180.000 5.0 2 -XX2 sp2_sp2_3 C2 C3 C4 C5 0.000 5.0 1 -XX2 sp2_sp2_4 H3 C3 C4 N9 0.000 5.0 1 -XX2 sp2_sp2_5 C3 C4 C5 C6 0.000 5.0 1 -XX2 sp2_sp2_6 N9 C4 C5 H5 0.000 5.0 1 -XX2 sp2_sp3_1 C4 C3 C2 O8 120.000 20.0 6 -XX2 sp3_sp3_1 C3 C2 O8 HO8 180.000 10.0 3 -XX2 sp2_sp3_2 O7 C1 C2 O8 -60.000 20.0 6 -XX2 sp2_sp2_7 C4 C5 C6 C1 0.000 5.0 1 -XX2 sp2_sp2_8 H5 C5 C6 H6 0.000 5.0 1 -XX2 sp2_sp2_9 C2 C1 C6 C5 0.000 5.0 1 -XX2 sp2_sp2_10 O7 C1 C6 H6 0.000 5.0 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -XX2 chir_1 C2 O8 C1 C3 negative +XX2 sp2_sp2_1 C3 C4 N9 O11 180.000 5.0 2 +XX2 const_0 C2 C3 C4 N9 180.000 0.0 1 +XX2 const_1 N9 C4 C5 C6 180.000 0.0 1 +XX2 const_2 O8 C2 C3 C4 180.000 0.0 1 +XX2 const_3 O7 C1 C2 O8 0.000 0.0 1 +XX2 const_4 C4 C5 C6 C1 0.000 0.0 1 +XX2 const_5 O7 C1 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 +XX2 plan-1 C1 0.020 +XX2 plan-1 C2 0.020 +XX2 plan-1 C3 0.020 XX2 plan-1 C4 0.020 +XX2 plan-1 C5 0.020 +XX2 plan-1 C6 0.020 +XX2 plan-1 H3 0.020 +XX2 plan-1 H5 0.020 +XX2 plan-1 H6 0.020 XX2 plan-1 N9 0.020 -XX2 plan-1 O10 0.020 -XX2 plan-1 O11 0.020 -XX2 plan-2 C3 0.020 +XX2 plan-1 O7 0.020 +XX2 plan-1 O8 0.020 XX2 plan-2 C4 0.020 -XX2 plan-2 C5 0.020 XX2 plan-2 N9 0.020 -XX2 plan-3 C2 0.020 -XX2 plan-3 C3 0.020 -XX2 plan-3 C4 0.020 -XX2 plan-3 H3 0.020 -XX2 plan-4 C4 0.020 -XX2 plan-4 C5 0.020 -XX2 plan-4 C6 0.020 -XX2 plan-4 H5 0.020 -XX2 plan-5 C1 0.020 -XX2 plan-5 C5 0.020 -XX2 plan-5 C6 0.020 -XX2 plan-5 H6 0.020 -XX2 plan-6 C1 0.020 -XX2 plan-6 C2 0.020 -XX2 plan-6 C6 0.020 -XX2 plan-6 O7 0.020 +XX2 plan-2 O10 0.020 +XX2 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 -XX2 ring-1 C4 NO -XX2 ring-1 C3 NO -XX2 ring-1 C2 NO -XX2 ring-1 C5 NO -XX2 ring-1 C6 NO -XX2 ring-1 C1 NO +XX2 ring-1 C4 YES +XX2 ring-1 C3 YES +XX2 ring-1 C2 YES +XX2 ring-1 C5 YES +XX2 ring-1 C6 YES +XX2 ring-1 C1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -213,7 +183,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -XX2 acedrg 290 "dictionary generator" +XX2 acedrg 314 "dictionary generator" XX2 acedrg_database 12 "data source" -XX2 rdkit 2019.09.1 "Chemoinformatics tool" -XX2 servalcat 0.4.57 'optimization tool' +XX2 rdkit 2023.03.3 "Chemoinformatics tool" +XX2 servalcat 0.4.102 'optimization tool' diff --git a/x/XY5.cif b/x/XY5.cif index fb978c5b24..a326d00e5b 100644 --- a/x/XY5.cif +++ b/x/XY5.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XY5 XY5 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal NON-POLYMER 37 21 . +XY5 XY5 "2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal" NON-POLYMER 37 22 . data_comp_XY5 loop_ @@ -20,93 +20,135 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XY5 CA CA C CH2 0 -19.784 14.302 -25.014 -XY5 C C C C1 0 -20.812 13.429 -25.730 -XY5 O O O O 0 -20.648 13.019 -26.836 -XY5 CB1 CB1 C CR6 0 -18.438 15.864 -28.896 -XY5 NB1 NB1 N N 0 -17.523 15.060 -29.690 -XY5 CB2 CB2 C CR16 0 -18.667 15.408 -27.584 -XY5 NB2 NB2 N NH1 0 -19.769 15.683 -25.449 -XY5 CB3 CB3 C CR6 0 -19.545 16.102 -26.731 -XY5 CA1 CA1 C CR6 0 -15.967 16.798 -29.534 -XY5 CA2 CA2 C CR6 0 -16.424 18.059 -29.959 -XY5 CA3 CA3 C CR16 0 -15.927 19.199 -29.321 -XY5 CA4 CA4 C CR16 0 -14.988 19.106 -28.307 -XY5 CA5 CA5 C CR6 0 -14.514 17.860 -27.881 -XY5 CA6 CA6 C CR16 0 -15.010 16.701 -28.504 -XY5 CA7 CA7 C CH2 0 -17.464 18.181 -31.054 -XY5 CB4 CB4 C CR16 0 -20.178 17.258 -27.202 -XY5 CB5 CB5 C CR16 0 -19.951 17.702 -28.496 -XY5 CB6 CB6 C CR6 0 -19.097 17.017 -29.366 -XY5 CB7 CB7 C CH2 0 -18.864 17.546 -30.766 -XY5 NA1 NA1 N N 0 -16.486 15.619 -30.190 -XY5 N NA2 N NH2 0 -13.579 17.772 -26.872 -XY5 HA2 HA2 H H 0 -18.894 13.915 -25.150 -XY5 HA3 HA3 H H 0 -19.972 14.278 -24.052 -XY5 H1 H1 H H 0 -21.591 13.233 -25.228 -XY5 HB21 HB21 H H 0 -18.227 14.631 -27.288 -XY5 HB22 HB22 H H 0 -19.909 16.298 -24.859 -XY5 HA31 HA31 H H 0 -16.232 20.049 -29.592 -XY5 HA41 HA41 H H 0 -14.661 19.889 -27.896 -XY5 HA61 HA61 H H 0 -14.703 15.854 -28.232 -XY5 HA72 HA72 H H 0 -17.101 17.768 -31.869 -XY5 HA71 HA71 H H 0 -17.592 19.133 -31.261 -XY5 HB41 HB41 H H 0 -20.764 17.733 -26.637 -XY5 HB51 HB51 H H 0 -20.389 18.480 -28.798 -XY5 HB72 HB72 H H 0 -19.005 16.810 -31.401 -XY5 HB71 HB71 H H 0 -19.554 18.218 -30.966 -XY5 H HA21 H H 0 -13.340 18.493 -26.433 -XY5 H2 H2 H H 0 -13.226 16.995 -26.669 +XY5 CA CA C CH2 0 4.059 1.789 1.130 +XY5 C C C C 0 4.994 1.661 2.335 +XY5 O O O O 0 6.215 1.847 2.133 +XY5 CB1 CB1 C CR6 0 0.547 0.518 -1.378 +XY5 NB1 NB1 N N 0 -0.481 1.488 -1.551 +XY5 CB2 CB2 C CR16 0 1.602 0.967 -0.582 +XY5 NB2 NB2 N NH1 0 3.775 0.517 0.498 +XY5 CB3 CB3 C CR6 0 2.668 0.121 -0.259 +XY5 CA1 CA1 C CR6 0 -2.528 0.415 -0.710 +XY5 CA2 CA2 C CR6 0 -2.521 -0.993 -0.800 +XY5 CA3 CA3 C CR16 0 -3.409 -1.702 0.015 +XY5 CA4 CA4 C CR16 0 -4.174 -1.070 0.974 +XY5 CA5 CA5 C CR6 0 -4.113 0.312 1.131 +XY5 CA6 CA6 C CR16 0 -3.265 1.041 0.300 +XY5 CA7 CA7 C CH2 0 -1.828 -1.890 -1.804 +XY5 CB4 CB4 C CR16 0 2.630 -1.197 -0.705 +XY5 CB5 CB5 C CR16 0 1.562 -1.657 -1.454 +XY5 CB6 CB6 C CR6 0 0.479 -0.830 -1.757 +XY5 CB7 CB7 C CH2 0 -0.644 -1.359 -2.612 +XY5 NA1 NA1 N N 0 -1.722 1.424 -1.320 +XY5 N NA2 N NH2 0 -4.873 0.945 2.086 +XY5 OXT OXT O OC -1 4.471 1.380 3.436 +XY5 HA2 HA2 H H 0 3.218 2.206 1.432 +XY5 HA3 HA3 H H 0 4.472 2.396 0.472 +XY5 HB21 HB21 H H 0 1.597 1.866 -0.292 +XY5 HB22 HB22 H H 0 4.404 -0.086 0.605 +XY5 HA31 HA31 H H 0 -3.468 -2.640 -0.075 +XY5 HA41 HA41 H H 0 -4.745 -1.574 1.528 +XY5 HA61 HA61 H H 0 -3.212 1.981 0.397 +XY5 HA72 HA72 H H 0 -1.523 -2.702 -1.337 +XY5 HA71 HA71 H H 0 -2.506 -2.209 -2.442 +XY5 HB41 HB41 H H 0 3.338 -1.782 -0.498 +XY5 HB51 HB51 H H 0 1.555 -2.553 -1.750 +XY5 HB72 HB72 H H 0 -0.960 -0.640 -3.204 +XY5 HB71 HB71 H H 0 -0.302 -2.082 -3.186 +XY5 H H H H 0 -5.406 0.478 2.611 +XY5 H2 H2 H H 0 -4.831 1.821 2.180 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XY5 CA C(NC[6a]H)(COO)(H)2 +XY5 C C(CHHN)(O)2 +XY5 O O(CCO) +XY5 CB1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NN){1|C<3>,1|H<1>,1|N<3>} +XY5 NB1 N(C[6a]C[6a]2)(NC[6a]) +XY5 CB2 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +XY5 NB2 N(C[6a]C[6a]2)(CCHH)(H) +XY5 CB3 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|N<2>} +XY5 CA1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NN){1|C<3>,1|H<1>,1|N<3>} +XY5 CA2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>} +XY5 CA3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +XY5 CA4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +XY5 CA5 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,1|H<1>,1|N<2>} +XY5 CA6 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +XY5 CA7 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +XY5 CB4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +XY5 CB5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +XY5 CB6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>} +XY5 CB7 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +XY5 NA1 N(C[6a]C[6a]2)(NC[6a]) +XY5 N N(C[6a]C[6a]2)(H)2 +XY5 OXT O(CCO) +XY5 HA2 H(CCHN) +XY5 HA3 H(CCHN) +XY5 HB21 H(C[6a]C[6a]2) +XY5 HB22 H(NC[6a]C) +XY5 HA31 H(C[6a]C[6a]2) +XY5 HA41 H(C[6a]C[6a]2) +XY5 HA61 H(C[6a]C[6a]2) +XY5 HA72 H(CC[6a]CH) +XY5 HA71 H(CC[6a]CH) +XY5 HB41 H(C[6a]C[6a]2) +XY5 HB51 H(C[6a]C[6a]2) +XY5 HB72 H(CC[6a]CH) +XY5 HB71 H(CC[6a]CH) +XY5 H H(NC[6a]H) +XY5 H2 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 -XY5 CA7 CB7 SINGLE n 1.546 0.0200 1.546 0.0200 -XY5 CA2 CA7 SINGLE n 1.511 0.0100 1.511 0.0100 -XY5 CB6 CB7 SINGLE n 1.511 0.0100 1.511 0.0100 -XY5 NB1 NA1 DOUBLE n 1.250 0.0190 1.250 0.0190 -XY5 CA1 NA1 SINGLE n 1.429 0.0200 1.429 0.0200 -XY5 CB1 NB1 SINGLE n 1.429 0.0200 1.429 0.0200 -XY5 CA1 CA2 DOUBLE y 1.400 0.0100 1.400 0.0100 -XY5 CA2 CA3 SINGLE y 1.393 0.0100 1.393 0.0100 -XY5 CA1 CA6 SINGLE y 1.396 0.0192 1.396 0.0192 -XY5 CB1 CB6 DOUBLE y 1.400 0.0100 1.400 0.0100 -XY5 CB5 CB6 SINGLE y 1.393 0.0100 1.393 0.0100 -XY5 CB1 CB2 SINGLE y 1.396 0.0192 1.396 0.0192 +XY5 CA7 CB7 SINGLE n 1.541 0.0200 1.541 0.0200 +XY5 CA2 CA7 SINGLE n 1.509 0.0100 1.509 0.0100 +XY5 CB6 CB7 SINGLE n 1.509 0.0100 1.509 0.0100 +XY5 NB1 NA1 DOUBLE n 1.247 0.0200 1.247 0.0200 +XY5 CA1 NA1 SINGLE n 1.422 0.0123 1.422 0.0123 +XY5 CB1 NB1 SINGLE n 1.422 0.0123 1.422 0.0123 +XY5 CA1 CA2 DOUBLE y 1.403 0.0100 1.403 0.0100 +XY5 CA2 CA3 SINGLE y 1.395 0.0106 1.395 0.0106 +XY5 CA1 CA6 SINGLE y 1.396 0.0100 1.396 0.0100 +XY5 CB1 CB6 DOUBLE y 1.403 0.0100 1.403 0.0100 +XY5 CB5 CB6 SINGLE y 1.395 0.0106 1.395 0.0106 +XY5 CB1 CB2 SINGLE y 1.396 0.0100 1.396 0.0100 XY5 CA3 CA4 DOUBLE y 1.383 0.0100 1.383 0.0100 XY5 CB4 CB5 DOUBLE y 1.383 0.0100 1.383 0.0100 -XY5 CA5 CA6 DOUBLE y 1.399 0.0150 1.399 0.0150 -XY5 CA4 CA5 SINGLE y 1.396 0.0104 1.396 0.0104 -XY5 CB2 CB3 DOUBLE y 1.399 0.0150 1.399 0.0150 -XY5 CA5 N SINGLE n 1.376 0.0195 1.376 0.0195 -XY5 CB3 CB4 SINGLE y 1.395 0.0124 1.395 0.0124 -XY5 NB2 CB3 SINGLE n 1.360 0.0146 1.360 0.0146 -XY5 C O DOUBLE n 1.191 0.0200 1.191 0.0200 -XY5 CA NB2 SINGLE n 1.446 0.0100 1.446 0.0100 -XY5 CA C SINGLE n 1.526 0.0198 1.526 0.0198 -XY5 CA HA2 SINGLE n 1.089 0.0100 0.980 0.0137 -XY5 CA HA3 SINGLE n 1.089 0.0100 0.980 0.0137 -XY5 C H1 SINGLE n 1.082 0.0130 0.947 0.0200 -XY5 CB2 HB21 SINGLE n 1.082 0.0130 0.941 0.0105 -XY5 NB2 HB22 SINGLE n 1.016 0.0100 0.863 0.0200 -XY5 CA3 HA31 SINGLE n 1.082 0.0130 0.943 0.0173 -XY5 CA4 HA41 SINGLE n 1.082 0.0130 0.942 0.0183 -XY5 CA6 HA61 SINGLE n 1.082 0.0130 0.941 0.0105 -XY5 CA7 HA72 SINGLE n 1.089 0.0100 0.983 0.0181 -XY5 CA7 HA71 SINGLE n 1.089 0.0100 0.983 0.0181 -XY5 CB4 HB41 SINGLE n 1.082 0.0130 0.942 0.0183 -XY5 CB5 HB51 SINGLE n 1.082 0.0130 0.943 0.0173 -XY5 CB7 HB72 SINGLE n 1.089 0.0100 0.983 0.0181 -XY5 CB7 HB71 SINGLE n 1.089 0.0100 0.983 0.0181 -XY5 N H SINGLE n 1.016 0.0100 0.877 0.0200 -XY5 N H2 SINGLE n 1.016 0.0100 0.877 0.0200 +XY5 CA5 CA6 DOUBLE y 1.393 0.0100 1.393 0.0100 +XY5 CA4 CA5 SINGLE y 1.396 0.0115 1.396 0.0115 +XY5 CB2 CB3 DOUBLE y 1.394 0.0100 1.394 0.0100 +XY5 CA5 N SINGLE n 1.362 0.0200 1.362 0.0200 +XY5 CB3 CB4 SINGLE y 1.390 0.0100 1.390 0.0100 +XY5 NB2 CB3 SINGLE n 1.367 0.0172 1.367 0.0172 +XY5 C O DOUBLE n 1.251 0.0149 1.251 0.0149 +XY5 CA NB2 SINGLE n 1.442 0.0106 1.442 0.0106 +XY5 CA C SINGLE n 1.530 0.0100 1.530 0.0100 +XY5 C OXT SINGLE n 1.251 0.0149 1.251 0.0149 +XY5 CA HA2 SINGLE n 1.092 0.0100 0.986 0.0100 +XY5 CA HA3 SINGLE n 1.092 0.0100 0.986 0.0100 +XY5 CB2 HB21 SINGLE n 1.085 0.0150 0.946 0.0200 +XY5 NB2 HB22 SINGLE n 1.013 0.0120 0.875 0.0200 +XY5 CA3 HA31 SINGLE n 1.085 0.0150 0.944 0.0143 +XY5 CA4 HA41 SINGLE n 1.085 0.0150 0.942 0.0183 +XY5 CA6 HA61 SINGLE n 1.085 0.0150 0.946 0.0200 +XY5 CA7 HA72 SINGLE n 1.092 0.0100 0.983 0.0164 +XY5 CA7 HA71 SINGLE n 1.092 0.0100 0.983 0.0164 +XY5 CB4 HB41 SINGLE n 1.085 0.0150 0.942 0.0183 +XY5 CB5 HB51 SINGLE n 1.085 0.0150 0.944 0.0143 +XY5 CB7 HB72 SINGLE n 1.092 0.0100 0.983 0.0164 +XY5 CB7 HB71 SINGLE n 1.092 0.0100 0.983 0.0164 +XY5 N H SINGLE n 1.013 0.0120 0.880 0.0200 +XY5 N H2 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -115,71 +157,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XY5 NB2 CA C 113.679 2.00 -XY5 NB2 CA HA2 108.890 1.50 -XY5 NB2 CA HA3 108.890 1.50 -XY5 C CA HA2 108.731 1.50 -XY5 C CA HA3 108.731 1.50 -XY5 HA2 CA HA3 107.779 1.50 -XY5 O C CA 122.539 1.72 -XY5 O C H1 122.298 1.50 -XY5 CA C H1 115.163 1.50 -XY5 NB1 CB1 CB6 119.442 3.00 -XY5 NB1 CB1 CB2 120.705 3.00 -XY5 CB6 CB1 CB2 119.853 1.50 -XY5 NA1 NB1 CB1 113.859 1.50 -XY5 CB1 CB2 CB3 120.311 1.50 -XY5 CB1 CB2 HB21 119.362 1.50 -XY5 CB3 CB2 HB21 120.327 1.50 -XY5 CB3 NB2 CA 123.437 1.78 -XY5 CB3 NB2 HB22 117.427 2.17 -XY5 CA NB2 HB22 119.136 1.97 -XY5 CB2 CB3 CB4 119.979 1.50 -XY5 CB2 CB3 NB2 120.071 1.76 -XY5 CB4 CB3 NB2 119.950 1.70 -XY5 NA1 CA1 CA2 119.386 3.00 -XY5 NA1 CA1 CA6 120.650 3.00 -XY5 CA2 CA1 CA6 119.965 1.50 -XY5 CA7 CA2 CA1 121.290 1.50 -XY5 CA7 CA2 CA3 120.186 2.85 -XY5 CA1 CA2 CA3 118.524 1.50 -XY5 CA2 CA3 CA4 121.263 1.50 -XY5 CA2 CA3 HA31 119.285 1.50 -XY5 CA4 CA3 HA31 119.452 1.50 -XY5 CA3 CA4 CA5 120.904 1.50 -XY5 CA3 CA4 HA41 119.836 1.50 -XY5 CA5 CA4 HA41 119.260 1.50 -XY5 CA6 CA5 CA4 118.922 1.50 -XY5 CA6 CA5 N 120.543 1.50 -XY5 CA4 CA5 N 120.535 1.50 -XY5 CA1 CA6 CA5 120.422 1.50 -XY5 CA1 CA6 HA61 119.633 1.50 -XY5 CA5 CA6 HA61 119.944 1.50 -XY5 CB7 CA7 CA2 114.411 3.00 -XY5 CB7 CA7 HA72 108.746 1.50 -XY5 CB7 CA7 HA71 108.746 1.50 -XY5 CA2 CA7 HA72 108.752 1.50 -XY5 CA2 CA7 HA71 108.752 1.50 -XY5 HA72 CA7 HA71 107.732 2.63 -XY5 CB5 CB4 CB3 120.293 1.50 -XY5 CB5 CB4 HB41 119.954 1.50 -XY5 CB3 CB4 HB41 119.753 1.50 -XY5 CB6 CB5 CB4 121.152 1.50 -XY5 CB6 CB5 HB51 119.341 1.50 -XY5 CB4 CB5 HB51 119.508 1.50 -XY5 CB7 CB6 CB1 121.346 1.50 -XY5 CB7 CB6 CB5 120.242 2.85 -XY5 CB1 CB6 CB5 118.412 1.50 -XY5 CA7 CB7 CB6 114.411 3.00 -XY5 CA7 CB7 HB72 108.746 1.50 -XY5 CA7 CB7 HB71 108.746 1.50 -XY5 CB6 CB7 HB72 108.752 1.50 -XY5 CB6 CB7 HB71 108.752 1.50 -XY5 HB72 CB7 HB71 107.732 2.63 -XY5 NB1 NA1 CA1 113.859 1.50 -XY5 CA5 N H 119.811 2.73 -XY5 CA5 N H2 119.811 2.73 -XY5 H N H2 120.379 3.00 +XY5 NB2 CA C 112.612 3.00 +XY5 NB2 CA HA2 109.748 1.50 +XY5 NB2 CA HA3 109.748 1.50 +XY5 C CA HA2 109.075 1.50 +XY5 C CA HA3 109.075 1.50 +XY5 HA2 CA HA3 107.870 1.50 +XY5 O C CA 117.164 3.00 +XY5 O C OXT 125.673 1.50 +XY5 CA C OXT 117.164 3.00 +XY5 NB1 CB1 CB6 118.434 3.00 +XY5 NB1 CB1 CB2 121.479 3.00 +XY5 CB6 CB1 CB2 120.087 1.50 +XY5 NA1 NB1 CB1 114.304 3.00 +XY5 CB1 CB2 CB3 119.943 1.50 +XY5 CB1 CB2 HB21 119.562 1.50 +XY5 CB3 CB2 HB21 120.495 1.50 +XY5 CB3 NB2 CA 122.635 3.00 +XY5 CB3 NB2 HB22 118.002 3.00 +XY5 CA NB2 HB22 119.363 3.00 +XY5 CB2 CB3 CB4 120.046 1.50 +XY5 CB2 CB3 NB2 120.020 3.00 +XY5 CB4 CB3 NB2 119.934 2.78 +XY5 NA1 CA1 CA2 118.391 3.00 +XY5 NA1 CA1 CA6 121.435 3.00 +XY5 CA2 CA1 CA6 120.174 1.50 +XY5 CA7 CA2 CA1 122.160 2.69 +XY5 CA7 CA2 CA3 119.311 3.00 +XY5 CA1 CA2 CA3 118.530 1.50 +XY5 CA2 CA3 CA4 121.223 1.50 +XY5 CA2 CA3 HA31 119.314 1.50 +XY5 CA4 CA3 HA31 119.463 1.50 +XY5 CA3 CA4 CA5 120.933 1.50 +XY5 CA3 CA4 HA41 119.801 1.50 +XY5 CA5 CA4 HA41 119.267 1.50 +XY5 CA6 CA5 CA4 119.112 1.50 +XY5 CA6 CA5 N 120.440 1.50 +XY5 CA4 CA5 N 120.448 1.50 +XY5 CA1 CA6 CA5 120.030 1.50 +XY5 CA1 CA6 HA61 119.877 1.50 +XY5 CA5 CA6 HA61 120.094 1.50 +XY5 CB7 CA7 CA2 114.397 3.00 +XY5 CB7 CA7 HA72 108.736 1.50 +XY5 CB7 CA7 HA71 108.736 1.50 +XY5 CA2 CA7 HA72 108.668 1.50 +XY5 CA2 CA7 HA71 108.668 1.50 +XY5 HA72 CA7 HA71 107.624 3.00 +XY5 CB5 CB4 CB3 120.345 1.50 +XY5 CB5 CB4 HB41 119.939 1.50 +XY5 CB3 CB4 HB41 119.716 1.50 +XY5 CB6 CB5 CB4 121.136 1.50 +XY5 CB6 CB5 HB51 119.358 1.50 +XY5 CB4 CB5 HB51 119.506 1.50 +XY5 CB7 CB6 CB1 122.203 2.69 +XY5 CB7 CB6 CB5 119.354 3.00 +XY5 CB1 CB6 CB5 118.443 1.50 +XY5 CA7 CB7 CB6 114.397 3.00 +XY5 CA7 CB7 HB72 108.736 1.50 +XY5 CA7 CB7 HB71 108.736 1.50 +XY5 CB6 CB7 HB72 108.668 1.50 +XY5 CB6 CB7 HB71 108.668 1.50 +XY5 HB72 CB7 HB71 107.624 3.00 +XY5 NB1 NA1 CA1 114.304 3.00 +XY5 CA5 N H 119.681 3.00 +XY5 CA5 N H2 119.681 3.00 +XY5 H N H2 120.637 3.00 loop_ _chem_comp_tor.comp_id @@ -191,28 +233,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XY5 sp2_sp3_20 O C CA NB2 120.000 10.0 6 -XY5 sp2_sp3_14 CB3 NB2 CA C 120.000 10.0 6 -XY5 const_sp2_sp2_9 CA2 CA3 CA4 CA5 0.000 5.0 2 -XY5 const_14 CA3 CA4 CA5 N 180.000 10.0 2 -XY5 const_19 N CA5 CA6 CA1 180.000 10.0 2 -XY5 sp2_sp2_6 CA6 CA5 N H 180.000 5.0 2 -XY5 sp3_sp3_1 CA2 CA7 CB7 CB6 180.000 10.0 3 -XY5 const_29 CB3 CB4 CB5 CB6 0.000 10.0 2 -XY5 const_26 CB4 CB5 CB6 CB7 180.000 10.0 2 -XY5 sp2_sp3_8 CB1 CB6 CB7 CA7 -90.000 10.0 6 -XY5 const_24 NB1 CB1 CB6 CB7 0.000 10.0 2 -XY5 sp2_sp2_4 CB6 CB1 NB1 NA1 180.000 5.0 2 -XY5 const_47 NB1 CB1 CB2 CB3 180.000 10.0 2 -XY5 sp2_sp2_1 CA1 NA1 NB1 CB1 180.000 5.0 2 -XY5 const_38 CB1 CB2 CB3 NB2 180.000 10.0 2 -XY5 sp2_sp2_10 CB2 CB3 NB2 CA 180.000 5.0 2 -XY5 const_35 NB2 CB3 CB4 CB5 180.000 10.0 2 -XY5 const_43 NA1 CA1 CA6 CA5 180.000 10.0 2 -XY5 sp2_sp2_2 CA2 CA1 NA1 NB1 180.000 5.0 2 -XY5 const_sp2_sp2_4 NA1 CA1 CA2 CA7 0.000 5.0 2 -XY5 const_sp2_sp2_7 CA7 CA2 CA3 CA4 180.000 5.0 2 -XY5 sp2_sp3_2 CA1 CA2 CA7 CB7 -90.000 10.0 6 +XY5 sp2_sp3_1 O C CA NB2 120.000 20.0 6 +XY5 sp2_sp3_2 CB3 NB2 CA C 120.000 20.0 6 +XY5 const_0 CA2 CA3 CA4 CA5 0.000 0.0 1 +XY5 const_1 CA3 CA4 CA5 N 180.000 0.0 1 +XY5 const_2 N CA5 CA6 CA1 180.000 0.0 1 +XY5 sp2_sp2_1 CA6 CA5 N H 180.000 5.0 2 +XY5 sp3_sp3_1 CA2 CA7 CB7 CB6 180.000 10.0 3 +XY5 const_3 CB3 CB4 CB5 CB6 0.000 0.0 1 +XY5 const_4 CB4 CB5 CB6 CB7 180.000 0.0 1 +XY5 sp2_sp3_3 CB1 CB6 CB7 CA7 -90.000 20.0 6 +XY5 const_5 NB1 CB1 CB6 CB7 0.000 0.0 1 +XY5 sp2_sp2_2 CB6 CB1 NB1 NA1 180.000 5.0 2 +XY5 const_6 NB1 CB1 CB2 CB3 180.000 0.0 1 +XY5 sp2_sp2_3 CA1 NA1 NB1 CB1 180.000 5.0 2 +XY5 const_7 CB1 CB2 CB3 NB2 180.000 0.0 1 +XY5 sp2_sp2_4 CB2 CB3 NB2 CA 180.000 5.0 2 +XY5 const_8 NB2 CB3 CB4 CB5 180.000 0.0 1 +XY5 const_9 NA1 CA1 CA6 CA5 180.000 0.0 1 +XY5 sp2_sp2_5 CA2 CA1 NA1 NB1 180.000 5.0 2 +XY5 const_10 NA1 CA1 CA2 CA7 0.000 0.0 1 +XY5 const_11 CA7 CA2 CA3 CA4 180.000 0.0 1 +XY5 sp2_sp3_4 CA1 CA2 CA7 CB7 -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -229,8 +271,8 @@ XY5 plan-1 CA7 0.020 XY5 plan-1 HA31 0.020 XY5 plan-1 HA41 0.020 XY5 plan-1 HA61 0.020 -XY5 plan-1 NA1 0.020 XY5 plan-1 N 0.020 +XY5 plan-1 NA1 0.020 XY5 plan-2 CB1 0.020 XY5 plan-2 CB2 0.020 XY5 plan-2 CB3 0.020 @@ -245,36 +287,54 @@ XY5 plan-2 NB1 0.020 XY5 plan-2 NB2 0.020 XY5 plan-3 C 0.020 XY5 plan-3 CA 0.020 -XY5 plan-3 H1 0.020 XY5 plan-3 O 0.020 +XY5 plan-3 OXT 0.020 XY5 plan-4 CA 0.020 XY5 plan-4 CB3 0.020 XY5 plan-4 HB22 0.020 XY5 plan-4 NB2 0.020 XY5 plan-5 CA5 0.020 -XY5 plan-5 H2 0.020 XY5 plan-5 H 0.020 +XY5 plan-5 H2 0.020 XY5 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 +XY5 ring-1 CA1 YES +XY5 ring-1 CA2 YES +XY5 ring-1 CA3 YES +XY5 ring-1 CA4 YES +XY5 ring-1 CA5 YES +XY5 ring-1 CA6 YES +XY5 ring-2 CB1 YES +XY5 ring-2 CB2 YES +XY5 ring-2 CB3 YES +XY5 ring-2 CB4 YES +XY5 ring-2 CB5 YES +XY5 ring-2 CB6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XY5 InChI InChI 1.03 InChI=1S/C16H16N4O/c17-13-5-3-11-1-2-12-4-6-14(18-7-8-21)10-16(12)20-19-15(11)9-13/h3-6,8-10,18H,1-2,7,17H2/b20-19- -XY5 InChIKey InChI 1.03 QMINFOYLYNYKDN-VXPUYCOJSA-N -XY5 SMILES_CANONICAL CACTVS 3.385 Nc1ccc2CCc3ccc(NCC=O)cc3N=Nc2c1 -XY5 SMILES CACTVS 3.385 Nc1ccc2CCc3ccc(NCC=O)cc3N=Nc2c1 -XY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC=O -XY5 SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC=O +XY5 InChI InChI 1.06 "InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19-" +XY5 InChIKey InChI 1.06 IKRVZASJFAMVAN-VXPUYCOJSA-N +XY5 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1" +XY5 SMILES CACTVS 3.385 "Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1" +XY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC(=O)O" +XY5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC(=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 -XY5 acedrg 243 "dictionary generator" -XY5 acedrg_database 11 "data source" -XY5 rdkit 2017.03.2 "Chemoinformatics tool" -XY5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XY5 acedrg 314 "dictionary generator" +XY5 acedrg_database 12 "data source" +XY5 rdkit 2023.03.3 "Chemoinformatics tool" +XY5 servalcat 0.4.102 'optimization tool' diff --git a/z/ZAS.cif b/z/ZAS.cif index 64bf57d06b..49d364b5e7 100644 --- a/z/ZAS.cif +++ b/z/ZAS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZAS ZAS "5'-azido-5'-deoxyadenosine" NON-POLYMER 34 21 . -# +ZAS ZAS "5'-azido-5'-deoxyadenosine" NON-POLYMER 33 21 . + data_comp_ZAS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZAS N53 N NH1 0 15.520 4.884 10.876 -ZAS N52 N NSP 1 16.205 5.924 11.236 -ZAS N51 N N 0 16.983 6.906 11.562 -ZAS "C5'" C CH2 0 17.347 6.973 12.989 -ZAS "C4'" C CH1 0 18.838 6.864 13.150 -ZAS "O4'" O O2 0 19.459 8.017 12.564 -ZAS "C3'" C CH1 0 19.320 6.820 14.601 -ZAS "O3'" O OH1 0 20.487 6.015 14.740 -ZAS "C2'" C CH1 0 19.575 8.301 14.897 -ZAS "O2'" O OH1 0 20.517 8.508 15.927 -ZAS "C1'" C CH1 0 20.107 8.786 13.553 -ZAS N9 N NR5 0 19.842 10.196 13.287 -ZAS C8 C CR15 0 18.613 10.774 13.090 -ZAS N7 N NRD5 0 18.671 12.063 12.869 -ZAS C5 C CR56 0 20.024 12.360 12.921 -ZAS C4 C CR56 0 20.760 11.215 13.178 -ZAS N3 N NRD6 0 22.100 11.140 13.294 -ZAS C2 C CR16 0 22.670 12.334 13.128 -ZAS N1 N NRD6 0 22.092 13.519 12.877 -ZAS C6 C CR6 0 20.739 13.568 12.765 -ZAS N6 N NH2 0 20.161 14.739 12.515 -ZAS H53 H H 0 15.343 4.750 10.012 -ZAS "H5'" H H 0 16.906 6.240 13.468 -ZAS "H5''" H H 0 17.033 7.823 13.362 -ZAS "H4'" H H 0 19.161 6.054 12.681 -ZAS "H3'" H H 0 18.601 6.475 15.190 -ZAS "HO3'" H H 0 21.060 6.209 14.145 -ZAS "H2'" H H 0 18.722 8.759 15.120 -ZAS "HO8'" H H 0 20.619 9.342 16.047 -ZAS "H1'" H H 0 21.076 8.619 13.517 -ZAS H8 H H 0 17.805 10.289 13.114 -ZAS H2 H H 0 23.612 12.348 13.198 -ZAS H61 H H 0 20.440 15.459 12.932 -ZAS H62 H H 0 19.505 14.786 11.936 +ZAS N53 N53 N NSP -1 -5.880 2.492 1.441 +ZAS N52 N52 N NSP 1 -4.767 2.301 1.500 +ZAS N51 N51 N N 0 -3.536 2.090 1.565 +ZAS "C5'" C5' C CH2 0 -3.080 0.678 1.505 +ZAS "C4'" C4' C CH1 0 -2.539 0.355 0.129 +ZAS "O4'" O4' O O2 0 -1.368 1.159 -0.125 +ZAS "C3'" C3' C CH1 0 -2.076 -1.089 -0.083 +ZAS "O3'" O3' O OH1 0 -3.186 -1.892 -0.468 +ZAS "C2'" C2' C CH1 0 -1.018 -0.947 -1.189 +ZAS "O2'" O2' O OH1 0 -1.544 -0.976 -2.502 +ZAS "C1'" C1' C CH1 0 -0.418 0.433 -0.899 +ZAS N9 N9 N NR5 0 0.849 0.368 -0.166 +ZAS C8 C8 C CR15 0 1.054 0.360 1.191 +ZAS N7 N7 N NRD5 0 2.318 0.292 1.534 +ZAS C5 C5 C CR56 0 2.991 0.249 0.321 +ZAS C4 C4 C CR56 0 2.099 0.294 -0.733 +ZAS N3 N3 N NRD6 0 2.410 0.270 -2.041 +ZAS C2 C2 C CR16 0 3.724 0.194 -2.218 +ZAS N1 N1 N NRD6 0 4.700 0.143 -1.304 +ZAS C6 C6 C CR6 0 4.362 0.170 0.009 +ZAS N6 N6 N NH2 0 5.329 0.119 0.925 +ZAS "H5'" H5' H H 0 -3.834 0.085 1.713 +ZAS "H5''" H5'' H H 0 -2.376 0.547 2.174 +ZAS "H4'" H4' H H 0 -3.232 0.575 -0.536 +ZAS "H3'" H3' H H 0 -1.660 -1.460 0.739 +ZAS "HO3'" HO3' H H 0 -2.974 -2.706 -0.475 +ZAS "H2'" H2' H H 0 -0.322 -1.645 -1.082 +ZAS "HO8'" HO8' H H 0 -1.772 -1.759 -2.710 +ZAS "H1'" H1' H H 0 -0.269 0.923 -1.777 +ZAS H8 H8 H H 0 0.351 0.403 1.816 +ZAS H2 H2 H H 0 4.012 0.173 -3.119 +ZAS H61 H61 H H 0 6.173 0.069 0.678 +ZAS H62 H62 H H 0 5.124 0.135 1.781 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZAS N53 N(NN) +ZAS N52 N(NC)(N) +ZAS N51 N(CC[5]HH)(NN) +ZAS "C5'" C(C[5]C[5]O[5]H)(NN)(H)2 +ZAS "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +ZAS "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ZAS "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ZAS "O3'" O(C[5]C[5]2H)(H) +ZAS "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>} +ZAS "O2'" O(C[5]C[5]2H)(H) +ZAS "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>} +ZAS 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>} +ZAS 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>} +ZAS 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>} +ZAS 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>} +ZAS 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>} +ZAS 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>} +ZAS C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ZAS N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ZAS 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>} +ZAS N6 N(C[6a]C[5a,6a]N[6a])(H)2 +ZAS "H5'" H(CC[5]HN) +ZAS "H5''" H(CC[5]HN) +ZAS "H4'" H(C[5]C[5]O[5]C) +ZAS "H3'" H(C[5]C[5]2O) +ZAS "HO3'" H(OC[5]) +ZAS "H2'" H(C[5]C[5]2O) +ZAS "HO8'" H(OC[5]) +ZAS "H1'" H(C[5]N[5a]C[5]O[5]) +ZAS H8 H(C[5a]N[5a]2) +ZAS H2 H(C[6a]N[6a]2) +ZAS H61 H(NC[6a]H) +ZAS 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 -ZAS N53 N52 DOUBLE n 1.293 0.0200 1.293 0.0200 -ZAS C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -ZAS N52 N51 DOUBLE n 1.293 0.0200 1.293 0.0200 -ZAS N1 C6 SINGLE y 1.354 0.0100 1.354 0.0100 -ZAS C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -ZAS C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -ZAS N51 "C5'" SINGLE n 1.474 0.0186 1.474 0.0186 -ZAS N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -ZAS C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -ZAS C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -ZAS N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 -ZAS N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -ZAS C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -ZAS N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 -ZAS "C4'" "O4'" SINGLE n 1.433 0.0105 1.433 0.0105 -ZAS "O4'" "C1'" SINGLE n 1.409 0.0100 1.409 0.0100 -ZAS "C1'" N9 SINGLE n 1.458 0.0100 1.458 0.0100 -ZAS "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 -ZAS "C4'" "C3'" SINGLE n 1.528 0.0116 1.528 0.0116 -ZAS "C2'" "C1'" SINGLE n 1.525 0.0100 1.525 0.0100 -ZAS "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -ZAS "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -ZAS "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -ZAS N53 H53 SINGLE n 1.016 0.0100 0.891 0.0200 -ZAS "C5'" "H5'" SINGLE n 1.089 0.0100 0.980 0.0154 -ZAS "C5'" "H5''" SINGLE n 1.089 0.0100 0.980 0.0154 -ZAS "C4'" "H4'" SINGLE n 1.089 0.0100 0.990 0.0108 -ZAS "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -ZAS "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -ZAS "C2'" "H2'" SINGLE n 1.089 0.0100 0.994 0.0200 -ZAS "O2'" "HO8'" SINGLE n 0.970 0.0120 0.849 0.0200 -ZAS "C1'" "H1'" SINGLE n 1.089 0.0100 0.984 0.0200 -ZAS C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -ZAS C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -ZAS N6 H61 SINGLE n 1.016 0.0100 0.877 0.0200 -ZAS N6 H62 SINGLE n 1.016 0.0100 0.877 0.0200 +ZAS N53 N52 DOUBLE n 1.130 0.0197 1.130 0.0197 +ZAS C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +ZAS N52 N51 DOUBLE n 1.247 0.0200 1.247 0.0200 +ZAS N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +ZAS C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +ZAS C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +ZAS N51 "C5'" SINGLE n 1.478 0.0200 1.478 0.0200 +ZAS N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +ZAS C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +ZAS C5 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +ZAS N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +ZAS N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +ZAS C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +ZAS N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +ZAS "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +ZAS "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +ZAS "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +ZAS "C5'" "C4'" SINGLE n 1.510 0.0100 1.510 0.0100 +ZAS "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +ZAS "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +ZAS "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +ZAS "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +ZAS "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +ZAS "C5'" "H5'" SINGLE n 1.092 0.0100 0.980 0.0171 +ZAS "C5'" "H5''" SINGLE n 1.092 0.0100 0.980 0.0171 +ZAS "C4'" "H4'" SINGLE n 1.092 0.0100 0.983 0.0193 +ZAS "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +ZAS "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +ZAS "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +ZAS "O2'" "HO8'" SINGLE n 0.972 0.0180 0.839 0.0200 +ZAS "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +ZAS C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +ZAS C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +ZAS N6 H61 SINGLE n 1.013 0.0120 0.880 0.0200 +ZAS N6 H62 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,66 +145,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZAS N52 N53 H53 120.000 3.00 -ZAS N53 N52 N51 180.000 3.00 -ZAS N52 N51 "C5'" 115.160 1.71 -ZAS N51 "C5'" "C4'" 109.937 2.03 -ZAS N51 "C5'" "H5'" 109.080 1.50 -ZAS N51 "C5'" "H5''" 109.080 1.50 -ZAS "C4'" "C5'" "H5'" 109.781 1.50 -ZAS "C4'" "C5'" "H5''" 109.781 1.50 -ZAS "H5'" "C5'" "H5''" 108.479 1.61 -ZAS "O4'" "C4'" "C5'" 109.525 1.78 -ZAS "O4'" "C4'" "C3'" 105.508 1.50 -ZAS "O4'" "C4'" "H4'" 109.115 1.50 -ZAS "C5'" "C4'" "C3'" 114.880 1.64 -ZAS "C5'" "C4'" "H4'" 109.763 1.50 -ZAS "C3'" "C4'" "H4'" 109.143 1.50 -ZAS "C4'" "O4'" "C1'" 109.426 1.50 -ZAS "C4'" "C3'" "C2'" 102.352 1.50 -ZAS "C4'" "C3'" "O3'" 110.985 2.41 -ZAS "C4'" "C3'" "H3'" 110.624 1.81 -ZAS "C2'" "C3'" "O3'" 111.581 2.83 -ZAS "C2'" "C3'" "H3'" 110.504 1.75 -ZAS "O3'" "C3'" "H3'" 110.380 1.67 -ZAS "C3'" "O3'" "HO3'" 108.744 3.00 -ZAS "C1'" "C2'" "C3'" 101.239 1.50 -ZAS "C1'" "C2'" "O2'" 111.715 2.69 -ZAS "C1'" "C2'" "H2'" 110.636 1.70 -ZAS "C3'" "C2'" "O2'" 112.782 2.45 -ZAS "C3'" "C2'" "H2'" 110.596 1.51 -ZAS "O2'" "C2'" "H2'" 110.448 1.97 -ZAS "C2'" "O2'" "HO8'" 109.103 2.13 -ZAS "O4'" "C1'" N9 108.477 1.50 -ZAS "O4'" "C1'" "C2'" 106.047 1.50 -ZAS "O4'" "C1'" "H1'" 109.807 1.50 -ZAS N9 "C1'" "C2'" 113.824 1.50 -ZAS N9 "C1'" "H1'" 109.561 1.50 -ZAS "C2'" "C1'" "H1'" 109.015 1.50 -ZAS C8 N9 C4 105.693 1.50 -ZAS C8 N9 "C1'" 126.848 1.91 -ZAS C4 N9 "C1'" 127.459 1.80 -ZAS N7 C8 N9 113.469 1.50 -ZAS N7 C8 H8 123.326 1.50 -ZAS N9 C8 H8 123.206 1.50 -ZAS C5 N7 C8 104.739 1.50 -ZAS C6 C5 N7 132.250 1.50 -ZAS C6 C5 C4 117.267 1.50 -ZAS N7 C5 C4 110.483 1.50 -ZAS C5 C4 N3 126.489 1.50 -ZAS C5 C4 N9 105.616 1.50 -ZAS N3 C4 N9 127.895 1.50 -ZAS C2 N3 C4 110.982 1.50 -ZAS N1 C2 N3 129.332 1.50 -ZAS N1 C2 H2 115.313 1.50 -ZAS N3 C2 H2 115.355 1.50 -ZAS C6 N1 C2 118.521 1.50 -ZAS N6 C6 N1 118.799 1.50 -ZAS N6 C6 C5 123.792 1.50 -ZAS N1 C6 C5 117.409 1.50 -ZAS C6 N6 H61 119.723 1.50 -ZAS C6 N6 H62 119.723 1.50 -ZAS H61 N6 H62 120.554 1.88 +ZAS N53 N52 N51 180.000 3.00 +ZAS N52 N51 "C5'" 115.082 2.82 +ZAS N51 "C5'" "C4'" 110.295 3.00 +ZAS N51 "C5'" "H5'" 108.876 1.67 +ZAS N51 "C5'" "H5''" 108.876 1.67 +ZAS "C4'" "C5'" "H5'" 109.627 1.56 +ZAS "C4'" "C5'" "H5''" 109.627 1.56 +ZAS "H5'" "C5'" "H5''" 109.367 2.80 +ZAS "O4'" "C4'" "C5'" 109.382 2.05 +ZAS "O4'" "C4'" "C3'" 105.543 1.50 +ZAS "O4'" "C4'" "H4'" 109.056 2.47 +ZAS "C5'" "C4'" "C3'" 114.141 2.11 +ZAS "C5'" "C4'" "H4'" 108.979 2.46 +ZAS "C3'" "C4'" "H4'" 109.150 1.50 +ZAS "C4'" "O4'" "C1'" 109.526 3.00 +ZAS "C4'" "C3'" "C2'" 102.511 1.50 +ZAS "C4'" "C3'" "O3'" 110.821 3.00 +ZAS "C4'" "C3'" "H3'" 110.726 2.46 +ZAS "C2'" "C3'" "O3'" 111.671 3.00 +ZAS "C2'" "C3'" "H3'" 110.454 1.85 +ZAS "O3'" "C3'" "H3'" 110.541 2.08 +ZAS "C3'" "O3'" "HO3'" 109.389 3.00 +ZAS "C1'" "C2'" "C3'" 101.406 1.50 +ZAS "C1'" "C2'" "O2'" 110.814 3.00 +ZAS "C1'" "C2'" "H2'" 110.342 1.91 +ZAS "C3'" "C2'" "O2'" 112.677 3.00 +ZAS "C3'" "C2'" "H2'" 110.788 1.91 +ZAS "O2'" "C2'" "H2'" 110.904 1.50 +ZAS "C2'" "O2'" "HO8'" 109.217 3.00 +ZAS "O4'" "C1'" N9 108.577 1.50 +ZAS "O4'" "C1'" "C2'" 106.114 1.65 +ZAS "O4'" "C1'" "H1'" 109.833 2.53 +ZAS N9 "C1'" "C2'" 113.380 2.77 +ZAS N9 "C1'" "H1'" 109.411 1.50 +ZAS "C2'" "C1'" "H1'" 109.222 1.50 +ZAS C8 N9 C4 105.958 1.50 +ZAS C8 N9 "C1'" 127.072 3.00 +ZAS C4 N9 "C1'" 126.969 2.94 +ZAS N7 C8 N9 113.692 1.50 +ZAS N7 C8 H8 123.359 1.50 +ZAS N9 C8 H8 122.949 1.50 +ZAS C5 N7 C8 103.906 1.50 +ZAS C6 C5 N7 131.998 1.50 +ZAS C6 C5 C4 117.356 1.50 +ZAS N7 C5 C4 110.646 1.50 +ZAS C5 C4 N3 126.355 1.50 +ZAS C5 C4 N9 105.797 1.50 +ZAS N3 C4 N9 127.848 1.50 +ZAS C2 N3 C4 111.101 1.50 +ZAS N1 C2 N3 129.210 1.50 +ZAS N1 C2 H2 115.363 1.50 +ZAS N3 C2 H2 115.427 1.50 +ZAS C6 N1 C2 118.603 1.50 +ZAS N6 C6 N1 118.852 1.50 +ZAS N6 C6 C5 123.773 1.50 +ZAS N1 C6 C5 117.375 1.50 +ZAS C6 N6 H61 119.818 3.00 +ZAS C6 N6 H62 119.818 3.00 +ZAS H61 N6 H62 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -178,29 +215,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZAS other_tor_1 N51 N52 N53 H53 90.000 10.0 1 -ZAS sp2_sp3_4 C8 N9 "C1'" "O4'" 150.000 10.0 6 -ZAS const_13 N7 C8 N9 C4 0.000 10.0 2 -ZAS const_25 C5 C4 N9 C8 0.000 10.0 2 -ZAS const_17 N9 C8 N7 C5 0.000 10.0 2 -ZAS const_20 C6 C5 N7 C8 180.000 10.0 2 -ZAS const_21 N3 C4 C5 C6 0.000 10.0 2 -ZAS const_sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2 -ZAS const_11 C5 C4 N3 C2 0.000 10.0 2 -ZAS const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2 -ZAS const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2 -ZAS const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2 -ZAS sp2_sp2_3 N1 C6 N6 H61 0.000 5.0 2 -ZAS other_tor_2 N53 N52 N51 "C5'" 90.000 10.0 1 -ZAS sp2_sp3_2 N52 N51 "C5'" "C4'" 120.000 10.0 6 -ZAS sp3_sp3_25 "O4'" "C4'" "C5'" N51 180.000 10.0 3 -ZAS sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -ZAS sp3_sp3_38 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -ZAS sp3_sp3_5 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 -ZAS sp3_sp3_46 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -ZAS sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -ZAS sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -ZAS sp3_sp3_43 "C1'" "C2'" "O2'" "HO8'" 180.000 10.0 3 +ZAS sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +ZAS const_0 N7 C8 N9 C4 0.000 0.0 1 +ZAS const_1 C5 C4 N9 C8 0.000 0.0 1 +ZAS const_2 N9 C8 N7 C5 0.000 0.0 1 +ZAS const_3 C6 C5 N7 C8 180.000 0.0 1 +ZAS const_4 N3 C4 C5 C6 0.000 0.0 1 +ZAS const_5 N7 C5 C6 N6 0.000 0.0 1 +ZAS const_6 C5 C4 N3 C2 0.000 0.0 1 +ZAS const_7 N1 C2 N3 C4 0.000 0.0 1 +ZAS const_8 N3 C2 N1 C6 0.000 0.0 1 +ZAS const_9 N6 C6 N1 C2 180.000 0.0 1 +ZAS sp2_sp2_1 N1 C6 N6 H61 0.000 5.0 2 +ZAS sp2_sp3_2 N52 N51 "C5'" "C4'" 120.000 20.0 6 +ZAS sp3_sp3_1 "O4'" "C4'" "C5'" N51 180.000 10.0 3 +ZAS sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +ZAS sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +ZAS sp3_sp3_4 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 +ZAS sp3_sp3_5 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +ZAS sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ZAS sp3_sp3_7 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +ZAS sp3_sp3_8 "C1'" "C2'" "O2'" "HO8'" 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -209,50 +245,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZAS chir_1 "C4'" "O4'" "C3'" "C5'" negative -ZAS chir_2 "C3'" "O3'" "C4'" "C2'" positive -ZAS chir_3 "C2'" "O2'" "C1'" "C3'" negative -ZAS chir_4 "C1'" "O4'" N9 "C2'" negative +ZAS chir_1 "C4'" "O4'" "C3'" "C5'" negative +ZAS chir_2 "C3'" "O3'" "C4'" "C2'" positive +ZAS chir_3 "C2'" "O2'" "C1'" "C3'" negative +ZAS 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 -ZAS plan-1 "C1'" 0.020 -ZAS plan-1 C2 0.020 -ZAS plan-1 C4 0.020 -ZAS plan-1 C5 0.020 -ZAS plan-1 C6 0.020 -ZAS plan-1 C8 0.020 -ZAS plan-1 H2 0.020 -ZAS plan-1 H8 0.020 -ZAS plan-1 N1 0.020 -ZAS plan-1 N3 0.020 -ZAS plan-1 N6 0.020 -ZAS plan-1 N7 0.020 -ZAS plan-1 N9 0.020 -ZAS plan-2 C6 0.020 -ZAS plan-2 H61 0.020 -ZAS plan-2 H62 0.020 -ZAS plan-2 N6 0.020 +ZAS plan-1 "C1'" 0.020 +ZAS plan-1 C4 0.020 +ZAS plan-1 C5 0.020 +ZAS plan-1 C6 0.020 +ZAS plan-1 C8 0.020 +ZAS plan-1 H8 0.020 +ZAS plan-1 N3 0.020 +ZAS plan-1 N7 0.020 +ZAS plan-1 N9 0.020 +ZAS plan-2 C2 0.020 +ZAS plan-2 C4 0.020 +ZAS plan-2 C5 0.020 +ZAS plan-2 C6 0.020 +ZAS plan-2 H2 0.020 +ZAS plan-2 N1 0.020 +ZAS plan-2 N3 0.020 +ZAS plan-2 N6 0.020 +ZAS plan-2 N7 0.020 +ZAS plan-2 N9 0.020 +ZAS plan-3 C6 0.020 +ZAS plan-3 H61 0.020 +ZAS plan-3 H62 0.020 +ZAS 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 +ZAS ring-1 C4' NO +ZAS ring-1 O4' NO +ZAS ring-1 C3' NO +ZAS ring-1 C2' NO +ZAS ring-1 C1' NO +ZAS ring-2 N9 YES +ZAS ring-2 C8 YES +ZAS ring-2 N7 YES +ZAS ring-2 C5 YES +ZAS ring-2 C4 YES +ZAS ring-3 C5 YES +ZAS ring-3 C4 YES +ZAS ring-3 N3 YES +ZAS ring-3 C2 YES +ZAS ring-3 N1 YES +ZAS 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 -ZAS InChI InChI 1.03 InChI=1S/C10H13N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,12,19-20H,1H2,(H2,11,13,14)/t4-,6-,7-,10-/m1/s1 -ZAS InChIKey InChI 1.03 OEUBUNMJSXRLNI-KQYNXXCUSA-N -ZAS SMILES_CANONICAL CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN=[N]=N)[C@@H](O)[C@H]3O -ZAS SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](CN=[N]=N)[CH](O)[CH]3O -ZAS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N]=N)O)O)N -ZAS SMILES "OpenEye OEToolkits" 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN=[N]=N)O)O)N +ZAS SMILES ACDLabs 12.01 "Nc1ncnc2c1ncn2C1OC(C/N=[N+]=[N-])C(O)C1O" +ZAS InChI InChI 1.06 "InChI=1S/C10H12N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6-,7-,10-/m1/s1" +ZAS InChIKey InChI 1.06 SKWSYTVBPHWKHX-KQYNXXCUSA-N +ZAS SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O" +ZAS SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O" +ZAS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N" +ZAS SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(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 -ZAS acedrg 243 "dictionary generator" -ZAS acedrg_database 11 "data source" -ZAS rdkit 2017.03.2 "Chemoinformatics tool" -ZAS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZAS acedrg 314 "dictionary generator" +ZAS acedrg_database 12 "data source" +ZAS rdkit 2023.03.3 "Chemoinformatics tool" +ZAS servalcat 0.4.102 'optimization tool' diff --git a/z/ZNB.cif b/z/ZNB.cif index dd0b9d2b24..8afbeb23f7 100644 --- a/z/ZNB.cif +++ b/z/ZNB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,176 +7,251 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZNB ZNB 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide NON-POLYMER 71 45 . -# +ZNB ZNB "2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide" NON-POLYMER 70 45 . + data_comp_ZNB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZNB N53 N NH1 0 14.866 3.834 12.107 -ZNB N52 N NSP 1 15.920 4.474 12.501 -ZNB N51 N N 0 16.988 5.076 12.916 -ZNB C5 C CH2 0 16.801 5.939 14.097 -ZNB C4 C CH1 0 17.988 6.846 14.268 -ZNB O4 O O2 0 18.026 7.791 13.199 -ZNB C2 C CH1 0 17.962 7.711 15.525 -ZNB O2 O OH1 0 18.497 6.993 16.631 -ZNB C3 C CH1 0 18.802 8.935 15.128 -ZNB O3 O OH1 0 20.110 8.901 15.659 -ZNB C1 C CH1 0 18.842 8.871 13.596 -ZNB N9A N NR5 0 18.370 10.094 12.932 -ZNB C4A C CR56 0 19.147 10.916 12.145 -ZNB N3A N NRD6 0 20.449 10.767 11.840 -ZNB C2A C CR16 0 20.879 11.753 11.052 -ZNB N1A N NRD6 0 20.200 12.804 10.565 -ZNB C6A C CR6 0 18.887 12.931 10.887 -ZNB N6A N NH2 0 18.209 13.969 10.408 -ZNB C5A C CR56 0 18.319 11.941 11.720 -ZNB N7A N NRD5 0 17.041 11.762 12.235 -ZNB C8A C CR5 0 17.090 10.635 12.967 -ZNB S81 S S2 0 15.724 9.976 13.831 -ZNB C82 C CH2 0 14.142 9.734 12.987 -ZNB C83 C C 0 14.329 9.513 11.510 -ZNB O83 O O 0 14.301 8.366 11.068 -ZNB "N5'" N NH1 0 14.521 10.602 10.752 -ZNB "C5'" C CH2 0 14.703 10.588 9.313 -ZNB "C4'" C CH1 0 16.160 10.600 8.895 -ZNB "O4'" O O2 0 16.869 9.555 9.589 -ZNB "C3'" C CH1 0 16.418 10.301 7.421 -ZNB "O3'" O OH1 0 16.339 11.500 6.659 -ZNB "C2'" C CH1 0 17.824 9.680 7.420 -ZNB "O2'" O OH1 0 18.824 10.575 6.980 -ZNB "C1'" C CH1 0 18.061 9.291 8.884 -ZNB N9N N NT 0 18.410 7.876 9.092 -ZNB C8N C CR5 0 17.651 6.757 8.822 -ZNB BR8 BR BR 0 15.948 6.799 8.093 -ZNB N7N N NRD5 0 18.251 5.629 9.127 -ZNB C5N C CR56 0 19.485 6.028 9.635 -ZNB C4N C CR56 0 19.588 7.409 9.617 -ZNB N3N N NRD6 0 20.639 8.139 10.031 -ZNB C2N C CR16 0 21.620 7.357 10.484 -ZNB N1N N NRD6 0 21.666 6.017 10.564 -ZNB C6N C CR6 0 20.590 5.306 10.138 -ZNB N6N N NH2 0 20.631 3.979 10.215 -ZNB H1 H H 0 14.497 4.027 11.318 -ZNB H2 H H 0 16.694 5.376 14.893 -ZNB H3 H H 0 15.987 6.473 13.980 -ZNB H4 H H 0 18.821 6.312 14.258 -ZNB H5 H H 0 17.032 7.989 15.726 -ZNB H6 H H 0 19.326 6.856 16.508 -ZNB H7 H H 0 18.349 9.769 15.425 -ZNB H8 H H 0 20.097 9.212 16.449 -ZNB H9 H H 0 19.776 8.688 13.315 -ZNB H10 H H 0 21.789 11.706 10.801 -ZNB H11 H H 0 17.654 14.404 10.929 -ZNB H12 H H 0 18.321 14.214 9.573 -ZNB H13 H H 0 13.582 10.519 13.132 -ZNB H14 H H 0 13.691 8.963 13.377 -ZNB H15 H H 0 14.543 11.405 11.155 -ZNB H16 H H 0 14.261 11.382 8.941 -ZNB H17 H H 0 14.267 9.790 8.942 -ZNB H18 H H 0 16.562 11.472 9.124 -ZNB H19 H H 0 15.756 9.645 7.083 -ZNB H20 H H 0 15.529 11.633 6.443 -ZNB H21 H H 0 17.836 8.870 6.844 -ZNB H22 H H 0 19.510 10.133 6.747 -ZNB H23 H H 0 18.786 9.862 9.249 -ZNB H24 H H 0 22.391 7.809 10.792 -ZNB H25 H H 0 20.961 3.595 10.931 -ZNB H26 H H 0 20.328 3.495 9.549 +ZNB N53 N53 N NSP -1 -7.818 5.200 4.148 +ZNB N52 N52 N NSP 1 -7.226 5.000 3.206 +ZNB N51 N51 N N 0 -6.568 4.779 2.164 +ZNB C5 C5 C CH2 0 -6.426 3.364 1.727 +ZNB C4 C4 C CH1 0 -5.162 2.730 2.266 +ZNB O4 O4 O O2 0 -5.181 1.316 1.986 +ZNB C2 C2 C CH1 0 -3.844 3.210 1.653 +ZNB O2 O2 O OH1 0 -3.442 4.426 2.273 +ZNB C3 C3 C CH1 0 -2.894 2.035 1.935 +ZNB O3 O3 O OH1 0 -2.206 2.132 3.167 +ZNB C1 C1 C CH1 0 -3.843 0.827 1.962 +ZNB N9A N9A N NR5 0 -3.654 -0.086 0.810 +ZNB C4A C4A C CR56 0 -4.238 0.004 -0.433 +ZNB N3A N3A N NRD6 0 -5.118 0.921 -0.873 +ZNB C2A C2A C CR16 0 -5.466 0.686 -2.134 +ZNB N1A N1A N NRD6 0 -5.066 -0.293 -2.953 +ZNB C6A C6A C CR6 0 -4.182 -1.207 -2.485 +ZNB N6A N6A N NH2 0 -3.775 -2.184 -3.296 +ZNB C5A C5A C CR56 0 -3.740 -1.057 -1.162 +ZNB N7A N7A N NRD5 0 -2.853 -1.787 -0.373 +ZNB C8A C8A C CR5 0 -2.824 -1.183 0.812 +ZNB S81 S81 S S2 0 -1.874 -1.623 2.204 +ZNB C82 C82 C CH2 0 -0.763 -2.921 1.632 +ZNB C83 C83 C C 0 0.118 -2.542 0.454 +ZNB O83 O83 O O 0 0.272 -1.344 0.147 +ZNB "N5'" N5' N NH1 0 0.618 -3.551 -0.265 +ZNB "C5'" C5' C CH2 0 1.153 -3.466 -1.619 +ZNB "C4'" C4' C CH1 0 2.622 -3.106 -1.780 +ZNB "O4'" O4' O O2 0 2.849 -1.713 -1.478 +ZNB "C3'" C3' C CH1 0 3.632 -3.833 -0.886 +ZNB "O3'" O3' O OH1 0 3.933 -5.127 -1.397 +ZNB "C2'" C2' C CH1 0 4.847 -2.886 -0.907 +ZNB "O2'" O2' O OH1 0 5.894 -3.358 -1.733 +ZNB "C1'" C1' C CH1 0 4.268 -1.573 -1.465 +ZNB N9N N9N N NR5 0 4.632 -0.378 -0.711 +ZNB C8N C8N C CR5 0 4.263 -0.000 0.559 +ZNB BR8 BR8 BR BR 0 3.155 -0.938 1.715 +ZNB N7N N7N N NRD5 0 4.805 1.159 0.899 +ZNB C5N C5N C CR56 0 5.561 1.558 -0.192 +ZNB C4N C4N C CR56 0 5.461 0.613 -1.194 +ZNB N3N N3N N NRD6 0 6.060 0.668 -2.396 +ZNB C2N C2N C CR16 0 6.789 1.772 -2.522 +ZNB N1N N1N N NRD6 0 6.977 2.765 -1.645 +ZNB C6N C6N C CR6 0 6.363 2.690 -0.439 +ZNB N6N N6N N NH2 0 6.546 3.675 0.440 +ZNB H2 H2 H H 0 -6.419 3.337 0.747 +ZNB H3 H3 H H 0 -7.204 2.854 2.041 +ZNB H4 H4 H H 0 -5.141 2.877 3.242 +ZNB H5 H5 H H 0 -3.935 3.343 0.673 +ZNB H6 H6 H H 0 -2.782 4.759 1.871 +ZNB H7 H7 H H 0 -2.248 1.937 1.189 +ZNB H8 H8 H H 0 -1.601 2.714 3.121 +ZNB H9 H9 H H 0 -3.705 0.314 2.825 +ZNB H10 H10 H H 0 -6.086 1.298 -2.505 +ZNB H11 H11 H H 0 -4.078 -2.230 -4.122 +ZNB H12 H12 H H 0 -3.202 -2.786 -3.006 +ZNB H13 H13 H H 0 -0.183 -3.184 2.371 +ZNB H14 H14 H H 0 -1.296 -3.700 1.381 +ZNB H15 H15 H H 0 0.655 -4.351 0.083 +ZNB H16 H16 H H 0 1.009 -4.335 -2.057 +ZNB H17 H17 H H 0 0.625 -2.799 -2.114 +ZNB H18 H18 H H 0 2.834 -3.291 -2.730 +ZNB H19 H19 H H 0 3.291 -3.912 0.042 +ZNB H20 H20 H H 0 3.308 -5.667 -1.236 +ZNB H21 H21 H H 0 5.176 -2.739 0.016 +ZNB H22 H22 H H 0 6.596 -2.910 -1.609 +ZNB H23 H23 H H 0 4.582 -1.461 -2.428 +ZNB H24 H24 H H 0 7.238 1.871 -3.349 +ZNB H25 H25 H H 0 7.059 4.362 0.237 +ZNB H26 H26 H H 0 6.155 3.639 1.228 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZNB N53 N(NN) +ZNB N52 N(NC)(N) +ZNB N51 N(CC[5]HH)(NN) +ZNB C5 C(C[5]C[5]O[5]H)(NN)(H)2 +ZNB C4 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +ZNB O4 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ZNB C2 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ZNB O2 O(C[5]C[5]2H)(H) +ZNB C3 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>} +ZNB O3 O(C[5]C[5]2H)(H) +ZNB 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>,1|S<2>,2|H<1>,2|N<2>} +ZNB N9A 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>} +ZNB 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>,1|S<2>,2|H<1>} +ZNB 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>} +ZNB C2A C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ZNB N1A N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ZNB 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>} +ZNB N6A N(C[6a]C[5a,6a]N[6a])(H)2 +ZNB 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|S<2>} +ZNB N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|C<4>,1|N<3>,2|N<2>} +ZNB C8A 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>} +ZNB S81 S(C[5a]N[5a]2)(CCHH) +ZNB C82 C(SC[5a])(CNO)(H)2 +ZNB C83 C(CHHS)(NCH)(O) +ZNB O83 O(CCN) +ZNB "N5'" N(CC[5]HH)(CCO)(H) +ZNB "C5'" C(C[5]C[5]O[5]H)(NCH)(H)2 +ZNB "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +ZNB "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ZNB "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ZNB "O3'" O(C[5]C[5]2H)(H) +ZNB "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>} +ZNB "O2'" O(C[5]C[5]2H)(H) +ZNB "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +ZNB N9N N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]Br){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +ZNB C8N C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(Br){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +ZNB BR8 Br(C[5a]N[5a]2) +ZNB N7N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br){1|C<4>,1|N<3>,2|N<2>} +ZNB C5N 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>} +ZNB C4N C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|Br<1>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +ZNB N3N N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +ZNB C2N C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ZNB N1N N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ZNB C6N 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>} +ZNB N6N N(C[6a]C[5a,6a]N[6a])(H)2 +ZNB H2 H(CC[5]HN) +ZNB H3 H(CC[5]HN) +ZNB H4 H(C[5]C[5]O[5]C) +ZNB H5 H(C[5]C[5]2O) +ZNB H6 H(OC[5]) +ZNB H7 H(C[5]C[5]2O) +ZNB H8 H(OC[5]) +ZNB H9 H(C[5]N[5a]C[5]O[5]) +ZNB H10 H(C[6a]N[6a]2) +ZNB H11 H(NC[6a]H) +ZNB H12 H(NC[6a]H) +ZNB H13 H(CCHS) +ZNB H14 H(CCHS) +ZNB H15 H(NCC) +ZNB H16 H(CC[5]HN) +ZNB H17 H(CC[5]HN) +ZNB H18 H(C[5]C[5]O[5]C) +ZNB H19 H(C[5]C[5]2O) +ZNB H20 H(OC[5]) +ZNB H21 H(C[5]C[5]2O) +ZNB H22 H(OC[5]) +ZNB H23 H(C[5]N[5a]C[5]O[5]) +ZNB H24 H(C[6a]N[6a]2) +ZNB H25 H(NC[6a]H) +ZNB 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 -ZNB C6N N6N SINGLE n 1.330 0.0100 1.330 0.0100 -ZNB C8N BR8 SINGLE n 1.852 0.0100 1.852 0.0100 -ZNB C8N N7N DOUBLE y 1.311 0.0100 1.311 0.0100 -ZNB N7N C5N SINGLE y 1.391 0.0100 1.391 0.0100 -ZNB N9N C8N SINGLE y 1.372 0.0200 1.372 0.0200 -ZNB C5N C6N DOUBLE y 1.409 0.0100 1.409 0.0100 -ZNB N1N C6N SINGLE y 1.354 0.0100 1.354 0.0100 -ZNB C5N C4N SINGLE y 1.383 0.0100 1.383 0.0100 -ZNB "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -ZNB "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -ZNB "C2'" "C1'" SINGLE n 1.527 0.0100 1.527 0.0100 -ZNB C2N N1N DOUBLE y 1.339 0.0100 1.339 0.0100 -ZNB N9N C4N SINGLE y 1.372 0.0100 1.372 0.0100 -ZNB "C1'" N9N SINGLE n 1.458 0.0200 1.458 0.0200 -ZNB "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -ZNB C4N N3N DOUBLE y 1.341 0.0100 1.341 0.0100 -ZNB "C4'" "C3'" SINGLE n 1.528 0.0117 1.528 0.0117 -ZNB N3N C2N SINGLE y 1.330 0.0100 1.330 0.0100 -ZNB "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 -ZNB "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 -ZNB "C5'" "C4'" SINGLE n 1.514 0.0100 1.514 0.0100 -ZNB "N5'" "C5'" SINGLE n 1.447 0.0100 1.447 0.0100 -ZNB C6A N6A SINGLE n 1.330 0.0100 1.330 0.0100 -ZNB N53 N52 DOUBLE n 1.293 0.0200 1.293 0.0200 -ZNB C83 "N5'" SINGLE n 1.335 0.0109 1.335 0.0109 -ZNB N1A C6A DOUBLE y 1.354 0.0100 1.354 0.0100 -ZNB C6A C5A SINGLE y 1.409 0.0100 1.409 0.0100 -ZNB N52 N51 DOUBLE n 1.293 0.0200 1.293 0.0200 -ZNB C2A N1A SINGLE y 1.339 0.0100 1.339 0.0100 -ZNB C5A N7A SINGLE y 1.391 0.0100 1.391 0.0100 -ZNB C4A C5A DOUBLE y 1.383 0.0100 1.383 0.0100 -ZNB N7A C8A DOUBLE y 1.338 0.0200 1.338 0.0200 -ZNB N51 C5 SINGLE n 1.474 0.0186 1.474 0.0186 -ZNB N3A C2A DOUBLE y 1.330 0.0100 1.330 0.0100 -ZNB C4A N3A SINGLE y 1.341 0.0100 1.341 0.0100 -ZNB N9A C4A SINGLE y 1.376 0.0103 1.376 0.0103 -ZNB C8A S81 SINGLE n 1.744 0.0119 1.744 0.0119 -ZNB N9A C8A SINGLE y 1.370 0.0200 1.370 0.0200 -ZNB C83 O83 DOUBLE n 1.229 0.0102 1.229 0.0102 -ZNB C82 C83 SINGLE n 1.504 0.0139 1.504 0.0139 -ZNB S81 C82 SINGLE n 1.809 0.0191 1.809 0.0191 -ZNB O4 C1 SINGLE n 1.412 0.0100 1.412 0.0100 -ZNB C4 O4 SINGLE n 1.433 0.0105 1.433 0.0105 -ZNB C1 N9A SINGLE n 1.458 0.0155 1.458 0.0155 -ZNB C5 C4 SINGLE n 1.504 0.0100 1.504 0.0100 -ZNB C3 C1 SINGLE n 1.527 0.0100 1.527 0.0100 -ZNB C4 C2 SINGLE n 1.528 0.0116 1.528 0.0116 -ZNB C2 C3 SINGLE n 1.531 0.0100 1.531 0.0100 -ZNB C3 O3 SINGLE n 1.411 0.0100 1.411 0.0100 -ZNB C2 O2 SINGLE n 1.422 0.0100 1.422 0.0100 -ZNB N53 H1 SINGLE n 1.016 0.0100 0.891 0.0200 -ZNB C5 H2 SINGLE n 1.089 0.0100 0.980 0.0154 -ZNB C5 H3 SINGLE n 1.089 0.0100 0.980 0.0154 -ZNB C4 H4 SINGLE n 1.089 0.0100 0.990 0.0108 -ZNB C2 H5 SINGLE n 1.089 0.0100 0.992 0.0200 -ZNB O2 H6 SINGLE n 0.970 0.0120 0.849 0.0200 -ZNB C3 H7 SINGLE n 1.089 0.0100 0.994 0.0200 -ZNB O3 H8 SINGLE n 0.970 0.0120 0.849 0.0200 -ZNB C1 H9 SINGLE n 1.089 0.0100 0.993 0.0200 -ZNB C2A H10 SINGLE n 1.082 0.0130 0.945 0.0200 -ZNB N6A H11 SINGLE n 1.016 0.0100 0.877 0.0200 -ZNB N6A H12 SINGLE n 1.016 0.0100 0.877 0.0200 -ZNB C82 H13 SINGLE n 1.089 0.0100 0.975 0.0124 -ZNB C82 H14 SINGLE n 1.089 0.0100 0.975 0.0124 -ZNB "N5'" H15 SINGLE n 1.016 0.0100 0.897 0.0200 -ZNB "C5'" H16 SINGLE n 1.089 0.0100 0.982 0.0110 -ZNB "C5'" H17 SINGLE n 1.089 0.0100 0.982 0.0110 -ZNB "C4'" H18 SINGLE n 1.089 0.0100 0.988 0.0100 -ZNB "C3'" H19 SINGLE n 1.089 0.0100 0.992 0.0200 -ZNB "O3'" H20 SINGLE n 0.970 0.0120 0.849 0.0200 -ZNB "C2'" H21 SINGLE n 1.089 0.0100 0.994 0.0200 -ZNB "O2'" H22 SINGLE n 0.970 0.0120 0.849 0.0200 -ZNB "C1'" H23 SINGLE n 1.089 0.0100 0.993 0.0200 -ZNB C2N H24 SINGLE n 1.082 0.0130 0.945 0.0200 -ZNB N6N H25 SINGLE n 1.016 0.0100 0.877 0.0200 -ZNB N6N H26 SINGLE n 1.016 0.0100 0.877 0.0200 +ZNB C6N N6N SINGLE n 1.332 0.0107 1.332 0.0107 +ZNB C8N BR8 SINGLE n 1.854 0.0155 1.854 0.0155 +ZNB C8N N7N DOUBLE y 1.322 0.0200 1.322 0.0200 +ZNB N7N C5N SINGLE y 1.388 0.0100 1.388 0.0100 +ZNB N9N C8N SINGLE y 1.371 0.0100 1.371 0.0100 +ZNB C5N C6N DOUBLE y 1.408 0.0100 1.408 0.0100 +ZNB N1N C6N SINGLE y 1.355 0.0106 1.355 0.0106 +ZNB C5N C4N SINGLE y 1.383 0.0118 1.383 0.0118 +ZNB "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +ZNB "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +ZNB "C2'" "C1'" SINGLE n 1.530 0.0107 1.530 0.0107 +ZNB C2N N1N DOUBLE y 1.338 0.0100 1.338 0.0100 +ZNB N9N C4N SINGLE y 1.375 0.0100 1.375 0.0100 +ZNB "C1'" N9N SINGLE n 1.452 0.0111 1.452 0.0111 +ZNB "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +ZNB C4N N3N DOUBLE y 1.343 0.0114 1.343 0.0114 +ZNB "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +ZNB N3N C2N SINGLE y 1.329 0.0100 1.329 0.0100 +ZNB "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +ZNB "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +ZNB "C5'" "C4'" SINGLE n 1.516 0.0100 1.516 0.0100 +ZNB "N5'" "C5'" SINGLE n 1.456 0.0100 1.456 0.0100 +ZNB C6A N6A SINGLE n 1.332 0.0107 1.332 0.0107 +ZNB N53 N52 DOUBLE n 1.130 0.0197 1.130 0.0197 +ZNB C83 "N5'" SINGLE n 1.331 0.0100 1.331 0.0100 +ZNB N1A C6A DOUBLE y 1.355 0.0106 1.355 0.0106 +ZNB C6A C5A SINGLE y 1.400 0.0165 1.400 0.0165 +ZNB N52 N51 DOUBLE n 1.247 0.0200 1.247 0.0200 +ZNB C2A N1A SINGLE y 1.338 0.0100 1.338 0.0100 +ZNB C5A N7A SINGLE y 1.395 0.0100 1.395 0.0100 +ZNB C4A C5A DOUBLE y 1.383 0.0118 1.383 0.0118 +ZNB N7A C8A DOUBLE y 1.318 0.0200 1.318 0.0200 +ZNB N51 C5 SINGLE n 1.478 0.0200 1.478 0.0200 +ZNB N3A C2A DOUBLE y 1.329 0.0100 1.329 0.0100 +ZNB C4A N3A SINGLE y 1.343 0.0114 1.343 0.0114 +ZNB N9A C4A SINGLE y 1.373 0.0100 1.373 0.0100 +ZNB C8A S81 SINGLE n 1.737 0.0100 1.737 0.0100 +ZNB N9A C8A SINGLE y 1.371 0.0100 1.371 0.0100 +ZNB C83 O83 DOUBLE n 1.238 0.0200 1.238 0.0200 +ZNB C82 C83 SINGLE n 1.510 0.0148 1.510 0.0148 +ZNB S81 C82 SINGLE n 1.800 0.0100 1.800 0.0100 +ZNB O4 C1 SINGLE n 1.423 0.0100 1.423 0.0100 +ZNB C4 O4 SINGLE n 1.444 0.0100 1.444 0.0100 +ZNB C1 N9A SINGLE n 1.461 0.0196 1.461 0.0196 +ZNB C5 C4 SINGLE n 1.510 0.0100 1.510 0.0100 +ZNB C3 C1 SINGLE n 1.530 0.0107 1.530 0.0107 +ZNB C4 C2 SINGLE n 1.527 0.0143 1.527 0.0143 +ZNB C2 C3 SINGLE n 1.532 0.0103 1.532 0.0103 +ZNB C3 O3 SINGLE n 1.412 0.0100 1.412 0.0100 +ZNB C2 O2 SINGLE n 1.422 0.0100 1.422 0.0100 +ZNB C5 H2 SINGLE n 1.092 0.0100 0.980 0.0171 +ZNB C5 H3 SINGLE n 1.092 0.0100 0.980 0.0171 +ZNB C4 H4 SINGLE n 1.092 0.0100 0.983 0.0193 +ZNB C2 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +ZNB O2 H6 SINGLE n 0.972 0.0180 0.839 0.0200 +ZNB C3 H7 SINGLE n 1.092 0.0100 0.991 0.0200 +ZNB O3 H8 SINGLE n 0.972 0.0180 0.839 0.0200 +ZNB C1 H9 SINGLE n 1.092 0.0100 1.016 0.0200 +ZNB C2A H10 SINGLE n 1.085 0.0150 0.946 0.0200 +ZNB N6A H11 SINGLE n 1.013 0.0120 0.880 0.0200 +ZNB N6A H12 SINGLE n 1.013 0.0120 0.880 0.0200 +ZNB C82 H13 SINGLE n 1.092 0.0100 0.976 0.0105 +ZNB C82 H14 SINGLE n 1.092 0.0100 0.976 0.0105 +ZNB "N5'" H15 SINGLE n 1.013 0.0120 0.870 0.0200 +ZNB "C5'" H16 SINGLE n 1.092 0.0100 0.984 0.0100 +ZNB "C5'" H17 SINGLE n 1.092 0.0100 0.984 0.0100 +ZNB "C4'" H18 SINGLE n 1.092 0.0100 0.983 0.0193 +ZNB "C3'" H19 SINGLE n 1.092 0.0100 0.991 0.0200 +ZNB "O3'" H20 SINGLE n 0.972 0.0180 0.839 0.0200 +ZNB "C2'" H21 SINGLE n 1.092 0.0100 0.991 0.0200 +ZNB "O2'" H22 SINGLE n 0.972 0.0180 0.839 0.0200 +ZNB "C1'" H23 SINGLE n 1.092 0.0100 1.016 0.0200 +ZNB C2N H24 SINGLE n 1.085 0.0150 0.946 0.0200 +ZNB N6N H25 SINGLE n 1.013 0.0120 0.880 0.0200 +ZNB N6N H26 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -185,136 +259,136 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZNB N52 N53 H1 120.000 3.00 -ZNB N53 N52 N51 180.000 3.00 -ZNB N52 N51 C5 115.160 1.71 -ZNB N51 C5 C4 109.937 2.03 -ZNB N51 C5 H2 109.080 1.50 -ZNB N51 C5 H3 109.080 1.50 -ZNB C4 C5 H2 109.781 1.50 -ZNB C4 C5 H3 109.781 1.50 -ZNB H2 C5 H3 108.479 1.61 -ZNB O4 C4 C5 109.525 1.78 -ZNB O4 C4 C2 105.508 1.50 -ZNB O4 C4 H4 109.115 1.50 -ZNB C5 C4 C2 114.880 1.64 -ZNB C5 C4 H4 109.763 1.50 -ZNB C2 C4 H4 109.143 1.50 -ZNB C1 O4 C4 109.426 1.50 -ZNB C4 C2 C3 102.352 1.50 -ZNB C4 C2 O2 110.985 2.41 -ZNB C4 C2 H5 110.624 1.81 -ZNB C3 C2 O2 111.581 2.83 -ZNB C3 C2 H5 110.504 1.75 -ZNB O2 C2 H5 110.380 1.67 -ZNB C2 O2 H6 108.744 3.00 -ZNB C1 C3 C2 101.239 1.50 -ZNB C1 C3 O3 111.715 2.69 -ZNB C1 C3 H7 110.636 1.70 -ZNB C2 C3 O3 112.782 2.45 -ZNB C2 C3 H7 110.596 1.51 -ZNB O3 C3 H7 110.448 1.97 -ZNB C3 O3 H8 109.103 2.13 -ZNB O4 C1 N9A 108.583 1.50 -ZNB O4 C1 C3 106.047 1.50 -ZNB O4 C1 H9 109.807 1.50 -ZNB N9A C1 C3 113.659 1.50 -ZNB N9A C1 H9 109.361 1.50 -ZNB C3 C1 H9 109.015 1.50 -ZNB C4A N9A C8A 108.253 1.55 -ZNB C4A N9A C1 125.566 2.04 -ZNB C8A N9A C1 126.181 2.24 -ZNB C5A C4A N3A 126.489 1.50 -ZNB C5A C4A N9A 106.649 1.50 -ZNB N3A C4A N9A 126.862 1.50 -ZNB C2A N3A C4A 110.982 1.50 -ZNB N1A C2A N3A 129.332 1.50 -ZNB N1A C2A H10 115.313 1.50 -ZNB N3A C2A H10 115.355 1.50 -ZNB C6A N1A C2A 118.521 1.50 -ZNB N6A C6A N1A 118.799 1.50 -ZNB N6A C6A C5A 123.792 1.50 -ZNB N1A C6A C5A 117.409 1.50 -ZNB C6A N6A H11 119.723 1.50 -ZNB C6A N6A H12 119.723 1.50 -ZNB H11 N6A H12 120.554 1.88 -ZNB C6A C5A N7A 132.504 1.50 -ZNB C6A C5A C4A 117.267 1.50 -ZNB N7A C5A C4A 110.229 1.50 -ZNB C5A N7A C8A 105.625 1.50 -ZNB N7A C8A S81 126.780 3.00 -ZNB N7A C8A N9A 109.244 1.88 -ZNB S81 C8A N9A 123.976 2.05 -ZNB C8A S81 C82 120.000 3.00 -ZNB C83 C82 S81 111.968 3.00 -ZNB C83 C82 H13 109.591 1.50 -ZNB C83 C82 H14 109.591 1.50 -ZNB S81 C82 H13 109.066 1.50 -ZNB S81 C82 H14 109.066 1.50 -ZNB H13 C82 H14 108.284 1.50 -ZNB "N5'" C83 O83 123.345 1.50 -ZNB "N5'" C83 C82 116.931 1.50 -ZNB O83 C83 C82 119.724 1.50 -ZNB "C5'" "N5'" C83 122.965 1.78 -ZNB "C5'" "N5'" H15 118.335 2.47 -ZNB C83 "N5'" H15 118.700 1.94 -ZNB "C4'" "C5'" "N5'" 112.618 1.57 -ZNB "C4'" "C5'" H16 109.022 1.50 -ZNB "C4'" "C5'" H17 109.022 1.50 -ZNB "N5'" "C5'" H16 108.315 1.50 -ZNB "N5'" "C5'" H17 108.315 1.50 -ZNB H16 "C5'" H17 108.479 1.50 -ZNB "C3'" "C4'" "O4'" 105.508 1.50 -ZNB "C3'" "C4'" "C5'" 115.298 1.50 -ZNB "C3'" "C4'" H18 109.143 1.50 -ZNB "O4'" "C4'" "C5'" 108.989 1.51 -ZNB "O4'" "C4'" H18 109.115 1.50 -ZNB "C5'" "C4'" H18 109.467 1.50 -ZNB "C1'" "O4'" "C4'" 109.426 1.50 -ZNB "C2'" "C3'" "O3'" 111.581 2.83 -ZNB "C2'" "C3'" "C4'" 102.352 1.50 -ZNB "C2'" "C3'" H19 110.504 1.75 -ZNB "O3'" "C3'" "C4'" 110.985 2.41 -ZNB "O3'" "C3'" H19 110.380 1.67 -ZNB "C4'" "C3'" H19 110.624 1.81 -ZNB "C3'" "O3'" H20 108.744 3.00 -ZNB "O2'" "C2'" "C3'" 112.782 2.45 -ZNB "O2'" "C2'" "C1'" 111.715 2.69 -ZNB "O2'" "C2'" H21 110.448 1.97 -ZNB "C3'" "C2'" "C1'" 101.239 1.50 -ZNB "C3'" "C2'" H21 110.596 1.51 -ZNB "C1'" "C2'" H21 110.636 1.70 -ZNB "C2'" "O2'" H22 109.103 2.13 -ZNB "C2'" "C1'" N9N 113.752 2.20 -ZNB "C2'" "C1'" "O4'" 106.047 1.50 -ZNB "C2'" "C1'" H23 109.015 1.50 -ZNB N9N "C1'" "O4'" 108.167 1.51 -ZNB N9N "C1'" H23 109.246 1.50 -ZNB "O4'" "C1'" H23 109.807 1.50 -ZNB C8N N9N C4N 107.594 1.50 -ZNB C8N N9N "C1'" 126.078 2.46 -ZNB C4N N9N "C1'" 125.158 1.54 -ZNB BR8 C8N N7N 122.442 2.14 -ZNB BR8 C8N N9N 123.486 1.50 -ZNB N7N C8N N9N 114.071 1.94 -ZNB C8N N7N C5N 103.769 1.50 -ZNB N7N C5N C6N 132.208 1.50 -ZNB N7N C5N C4N 110.525 1.50 -ZNB C6N C5N C4N 117.267 1.50 -ZNB C5N C4N N9N 107.666 1.69 -ZNB C5N C4N N3N 126.489 1.50 -ZNB N9N C4N N3N 125.845 1.50 -ZNB C4N N3N C2N 110.982 1.50 -ZNB N1N C2N N3N 129.332 1.50 -ZNB N1N C2N H24 115.313 1.50 -ZNB N3N C2N H24 115.355 1.50 -ZNB C6N N1N C2N 118.521 1.50 -ZNB N6N C6N C5N 123.792 1.50 -ZNB N6N C6N N1N 118.799 1.50 -ZNB C5N C6N N1N 117.409 1.50 -ZNB C6N N6N H25 119.723 1.50 -ZNB C6N N6N H26 119.723 1.50 -ZNB H25 N6N H26 120.554 1.88 +ZNB N53 N52 N51 180.000 3.00 +ZNB N52 N51 C5 115.082 2.82 +ZNB N51 C5 C4 110.295 3.00 +ZNB N51 C5 H2 108.876 1.67 +ZNB N51 C5 H3 108.876 1.67 +ZNB C4 C5 H2 109.627 1.56 +ZNB C4 C5 H3 109.627 1.56 +ZNB H2 C5 H3 109.367 2.80 +ZNB O4 C4 C5 109.382 2.05 +ZNB O4 C4 C2 105.543 1.50 +ZNB O4 C4 H4 109.056 2.47 +ZNB C5 C4 C2 114.141 2.11 +ZNB C5 C4 H4 108.979 2.46 +ZNB C2 C4 H4 109.150 1.50 +ZNB C1 O4 C4 109.526 3.00 +ZNB C4 C2 C3 102.511 1.50 +ZNB C4 C2 O2 110.821 3.00 +ZNB C4 C2 H5 110.726 2.46 +ZNB C3 C2 O2 111.671 3.00 +ZNB C3 C2 H5 110.454 1.85 +ZNB O2 C2 H5 110.541 2.08 +ZNB C2 O2 H6 109.389 3.00 +ZNB C1 C3 C2 101.406 1.50 +ZNB C1 C3 O3 110.814 3.00 +ZNB C1 C3 H7 110.342 1.91 +ZNB C2 C3 O3 112.677 3.00 +ZNB C2 C3 H7 110.788 1.91 +ZNB O3 C3 H7 110.904 1.50 +ZNB C3 O3 H8 109.217 3.00 +ZNB O4 C1 N9A 108.593 1.50 +ZNB O4 C1 C3 106.114 1.65 +ZNB O4 C1 H9 109.833 2.53 +ZNB N9A C1 C3 113.836 2.21 +ZNB N9A C1 H9 109.130 1.50 +ZNB C3 C1 H9 109.222 1.50 +ZNB C4A N9A C8A 108.273 2.57 +ZNB C4A N9A C1 125.581 3.00 +ZNB C8A N9A C1 126.146 3.00 +ZNB C5A C4A N3A 126.355 1.50 +ZNB C5A C4A N9A 106.612 1.50 +ZNB N3A C4A N9A 127.033 2.27 +ZNB C2A N3A C4A 111.101 1.50 +ZNB N1A C2A N3A 129.210 1.50 +ZNB N1A C2A H10 115.363 1.50 +ZNB N3A C2A H10 115.427 1.50 +ZNB C6A N1A C2A 118.603 1.50 +ZNB N6A C6A N1A 118.852 1.50 +ZNB N6A C6A C5A 123.773 1.50 +ZNB N1A C6A C5A 117.375 1.50 +ZNB C6A N6A H11 119.818 3.00 +ZNB C6A N6A H12 119.818 3.00 +ZNB H11 N6A H12 120.363 3.00 +ZNB C6A C5A N7A 132.450 1.50 +ZNB C6A C5A C4A 117.356 1.50 +ZNB N7A C5A C4A 110.195 1.50 +ZNB C5A N7A C8A 105.736 1.54 +ZNB N7A C8A S81 126.819 3.00 +ZNB N7A C8A N9A 109.184 3.00 +ZNB S81 C8A N9A 123.996 3.00 +ZNB C8A S81 C82 99.322 2.17 +ZNB C83 C82 S81 111.458 3.00 +ZNB C83 C82 H13 109.910 3.00 +ZNB C83 C82 H14 109.910 3.00 +ZNB S81 C82 H13 109.350 1.83 +ZNB S81 C82 H14 109.350 1.83 +ZNB H13 C82 H14 108.106 1.50 +ZNB "N5'" C83 O83 122.929 1.64 +ZNB "N5'" C83 C82 116.599 1.53 +ZNB O83 C83 C82 120.472 3.00 +ZNB "C5'" "N5'" C83 123.385 3.00 +ZNB "C5'" "N5'" H15 117.303 3.00 +ZNB C83 "N5'" H15 119.312 3.00 +ZNB "C4'" "C5'" "N5'" 111.984 3.00 +ZNB "C4'" "C5'" H16 108.953 1.50 +ZNB "C4'" "C5'" H17 108.953 1.50 +ZNB "N5'" "C5'" H16 109.217 1.50 +ZNB "N5'" "C5'" H17 109.217 1.50 +ZNB H16 "C5'" H17 108.343 1.50 +ZNB "C3'" "C4'" "O4'" 105.543 1.50 +ZNB "C3'" "C4'" "C5'" 115.315 1.50 +ZNB "C3'" "C4'" H18 109.150 1.50 +ZNB "O4'" "C4'" "C5'" 108.990 2.06 +ZNB "O4'" "C4'" H18 109.056 2.47 +ZNB "C5'" "C4'" H18 108.985 3.00 +ZNB "C1'" "O4'" "C4'" 109.526 3.00 +ZNB "C2'" "C3'" "O3'" 111.671 3.00 +ZNB "C2'" "C3'" "C4'" 102.511 1.50 +ZNB "C2'" "C3'" H19 110.454 1.85 +ZNB "O3'" "C3'" "C4'" 110.821 3.00 +ZNB "O3'" "C3'" H19 110.541 2.08 +ZNB "C4'" "C3'" H19 110.726 2.46 +ZNB "C3'" "O3'" H20 109.389 3.00 +ZNB "O2'" "C2'" "C3'" 112.677 3.00 +ZNB "O2'" "C2'" "C1'" 110.814 3.00 +ZNB "O2'" "C2'" H21 110.904 1.50 +ZNB "C3'" "C2'" "C1'" 101.406 1.50 +ZNB "C3'" "C2'" H21 110.788 1.91 +ZNB "C1'" "C2'" H21 110.342 1.91 +ZNB "C2'" "O2'" H22 109.217 3.00 +ZNB "C2'" "C1'" N9N 113.836 2.21 +ZNB "C2'" "C1'" "O4'" 106.114 1.65 +ZNB "C2'" "C1'" H23 109.222 1.50 +ZNB N9N "C1'" "O4'" 108.593 1.50 +ZNB N9N "C1'" H23 109.130 1.50 +ZNB "O4'" "C1'" H23 109.833 2.53 +ZNB C8N N9N C4N 106.933 1.50 +ZNB C8N N9N "C1'" 126.943 3.00 +ZNB C4N N9N "C1'" 126.125 3.00 +ZNB BR8 C8N N7N 123.851 3.00 +ZNB BR8 C8N N9N 125.213 1.89 +ZNB N7N C8N N9N 110.936 1.50 +ZNB C8N N7N C5N 105.892 1.50 +ZNB N7N C5N C6N 132.734 1.50 +ZNB N7N C5N C4N 109.911 1.50 +ZNB C6N C5N C4N 117.356 1.50 +ZNB C5N C4N N9N 106.328 1.50 +ZNB C5N C4N N3N 126.355 1.50 +ZNB N9N C4N N3N 127.317 2.27 +ZNB C4N N3N C2N 111.101 1.50 +ZNB N1N C2N N3N 129.210 1.50 +ZNB N1N C2N H24 115.363 1.50 +ZNB N3N C2N H24 115.427 1.50 +ZNB C6N N1N C2N 118.603 1.50 +ZNB N6N C6N C5N 123.773 1.50 +ZNB N6N C6N N1N 118.852 1.50 +ZNB C5N C6N N1N 117.375 1.50 +ZNB C6N N6N H25 119.818 3.00 +ZNB C6N N6N H26 119.818 3.00 +ZNB H25 N6N H26 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -325,54 +399,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZNB other_tor_1 N51 N52 N53 H1 90.000 10.0 1 -ZNB sp2_sp3_22 C4A N9A C1 O4 150.000 10.0 6 -ZNB const_27 C5A C4A N9A C8A 0.000 10.0 2 -ZNB const_55 S81 C8A N9A C4A 180.000 10.0 2 -ZNB const_51 C5A C4A N3A C2A 0.000 10.0 2 -ZNB const_sp2_sp2_1 N3A C4A C5A C6A 0.000 5.0 2 -ZNB const_13 N1A C2A N3A C4A 0.000 10.0 2 -ZNB const_11 N3A C2A N1A C6A 0.000 10.0 2 -ZNB const_10 N6A C6A N1A C2A 180.000 10.0 2 -ZNB sp2_sp2_7 N1A C6A N6A H11 0.000 5.0 2 -ZNB const_sp2_sp2_8 N7A C5A C6A N6A 0.000 5.0 2 -ZNB const_32 C6A C5A N7A C8A 180.000 10.0 2 -ZNB const_34 S81 C8A N7A C5A 180.000 10.0 2 -ZNB other_tor_2 N53 N52 N51 C5 90.000 10.0 1 -ZNB sp2_sp2_13 N7A C8A S81 C82 180.000 5.0 2 -ZNB sp3_sp3_73 C83 C82 S81 C8A 180.000 10.0 3 -ZNB sp2_sp3_17 "N5'" C83 C82 S81 120.000 10.0 6 -ZNB sp2_sp2_11 O83 C83 "N5'" "C5'" 0.000 5.0 2 -ZNB sp2_sp3_8 C83 "N5'" "C5'" "C4'" 120.000 10.0 6 -ZNB sp3_sp3_64 "C3'" "C4'" "C5'" "N5'" 180.000 10.0 3 -ZNB sp3_sp3_62 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -ZNB sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -ZNB sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -ZNB sp3_sp3_58 "C2'" "C3'" "O3'" H20 180.000 10.0 3 -ZNB sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -ZNB sp2_sp3_14 N52 N51 C5 C4 120.000 10.0 6 -ZNB sp3_sp3_55 "C3'" "C2'" "O2'" H22 180.000 10.0 3 -ZNB sp3_sp3_23 N9N "C1'" "C2'" "O2'" 60.000 10.0 3 -ZNB sp2_sp3_1 C8N N9N "C1'" "C2'" 150.000 10.0 6 -ZNB const_37 BR8 C8N N9N C4N 180.000 10.0 2 -ZNB const_47 C5N C4N N9N C8N 0.000 10.0 2 -ZNB const_40 BR8 C8N N7N C5N 180.000 10.0 2 -ZNB const_42 C6N C5N N7N C8N 180.000 10.0 2 -ZNB const_43 N9N C4N C5N N7N 0.000 10.0 2 -ZNB const_18 N7N C5N C6N N6N 0.000 10.0 2 -ZNB const_25 C5N C4N N3N C2N 0.000 10.0 2 -ZNB sp3_sp3_76 O4 C4 C5 N51 180.000 10.0 3 -ZNB const_23 N1N C2N N3N C4N 0.000 10.0 2 -ZNB const_21 N3N C2N N1N C6N 0.000 10.0 2 -ZNB const_20 N6N C6N N1N C2N 180.000 10.0 2 -ZNB sp2_sp2_1 C5N C6N N6N H25 180.000 5.0 2 -ZNB sp3_sp3_32 C5 C4 O4 C1 -60.000 10.0 3 -ZNB sp3_sp3_89 O2 C2 C4 C5 180.000 10.0 3 -ZNB sp3_sp3_35 N9A C1 O4 C4 180.000 10.0 3 -ZNB sp3_sp3_97 C4 C2 O2 H6 180.000 10.0 3 -ZNB sp3_sp3_50 O2 C2 C3 O3 -60.000 10.0 3 -ZNB sp3_sp3_38 O4 C1 C3 O3 180.000 10.0 3 -ZNB sp3_sp3_94 C1 C3 O3 H8 180.000 10.0 3 +ZNB sp2_sp3_1 C4A N9A C1 O4 150.000 20.0 6 +ZNB const_0 C5A C4A N9A C8A 0.000 0.0 1 +ZNB const_1 S81 C8A N9A C4A 180.000 0.0 1 +ZNB const_2 C5A C4A N3A C2A 0.000 0.0 1 +ZNB const_3 N3A C4A C5A C6A 0.000 0.0 1 +ZNB const_4 N1A C2A N3A C4A 0.000 0.0 1 +ZNB const_5 N3A C2A N1A C6A 0.000 0.0 1 +ZNB const_6 N6A C6A N1A C2A 180.000 0.0 1 +ZNB sp2_sp2_1 N1A C6A N6A H11 0.000 5.0 2 +ZNB const_7 N7A C5A C6A N6A 0.000 0.0 1 +ZNB const_8 C6A C5A N7A C8A 180.000 0.0 1 +ZNB const_9 S81 C8A N7A C5A 180.000 0.0 1 +ZNB sp2_sp2_2 N7A C8A S81 C82 180.000 5.0 2 +ZNB sp2_sp3_2 C83 C82 S81 C8A 180.000 20.0 3 +ZNB sp2_sp3_3 "N5'" C83 C82 S81 120.000 20.0 6 +ZNB sp2_sp2_3 O83 C83 "N5'" "C5'" 0.000 5.0 2 +ZNB sp2_sp3_4 C83 "N5'" "C5'" "C4'" 120.000 20.0 6 +ZNB sp3_sp3_1 "C3'" "C4'" "C5'" "N5'" 180.000 10.0 3 +ZNB sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +ZNB sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +ZNB sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +ZNB sp3_sp3_5 "C2'" "C3'" "O3'" H20 180.000 10.0 3 +ZNB sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ZNB sp2_sp3_5 N52 N51 C5 C4 120.000 20.0 6 +ZNB sp3_sp3_7 "C3'" "C2'" "O2'" H22 180.000 10.0 3 +ZNB sp3_sp3_8 N9N "C1'" "C2'" "O2'" 60.000 10.0 3 +ZNB sp2_sp3_6 C8N N9N "C1'" "C2'" 150.000 20.0 6 +ZNB const_10 BR8 C8N N9N C4N 180.000 0.0 1 +ZNB const_11 C5N C4N N9N C8N 0.000 0.0 1 +ZNB const_12 BR8 C8N N7N C5N 180.000 0.0 1 +ZNB const_13 C6N C5N N7N C8N 180.000 0.0 1 +ZNB const_14 N9N C4N C5N N7N 0.000 0.0 1 +ZNB const_15 N7N C5N C6N N6N 0.000 0.0 1 +ZNB const_16 C5N C4N N3N C2N 0.000 0.0 1 +ZNB sp3_sp3_9 O4 C4 C5 N51 180.000 10.0 3 +ZNB const_17 N1N C2N N3N C4N 0.000 0.0 1 +ZNB const_18 N3N C2N N1N C6N 0.000 0.0 1 +ZNB const_19 N6N C6N N1N C2N 180.000 0.0 1 +ZNB sp2_sp2_4 C5N C6N N6N H25 180.000 5.0 2 +ZNB sp3_sp3_10 C5 C4 O4 C1 -60.000 10.0 3 +ZNB sp3_sp3_11 O2 C2 C4 C5 180.000 10.0 3 +ZNB sp3_sp3_12 N9A C1 O4 C4 180.000 10.0 3 +ZNB sp3_sp3_13 C4 C2 O2 H6 180.000 10.0 3 +ZNB sp3_sp3_14 O2 C2 C3 O3 -60.000 10.0 3 +ZNB sp3_sp3_15 O4 C1 C3 O3 180.000 10.0 3 +ZNB sp3_sp3_16 C1 C3 O3 H8 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -381,79 +454,133 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZNB chir_1 C4 O4 C2 C5 negative -ZNB chir_2 C2 O2 C4 C3 positive -ZNB chir_3 C3 O3 C1 C2 negative -ZNB chir_4 C1 O4 N9A C3 negative -ZNB chir_5 "C4'" "O4'" "C3'" "C5'" negative -ZNB chir_6 "C3'" "O3'" "C4'" "C2'" positive -ZNB chir_7 "C2'" "O2'" "C1'" "C3'" negative -ZNB chir_8 "C1'" "O4'" N9N "C2'" negative +ZNB chir_1 C4 O4 C2 C5 negative +ZNB chir_2 C2 O2 C4 C3 positive +ZNB chir_3 C3 O3 C1 C2 negative +ZNB chir_4 C1 O4 N9A C3 negative +ZNB chir_5 "C4'" "O4'" "C3'" "C5'" negative +ZNB chir_6 "C3'" "O3'" "C4'" "C2'" positive +ZNB chir_7 "C2'" "O2'" "C1'" "C3'" negative +ZNB chir_8 "C1'" "O4'" N9N "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 -ZNB plan-1 C1 0.020 -ZNB plan-1 C2A 0.020 -ZNB plan-1 C4A 0.020 -ZNB plan-1 C5A 0.020 -ZNB plan-1 C6A 0.020 -ZNB plan-1 C8A 0.020 -ZNB plan-1 H10 0.020 -ZNB plan-1 N1A 0.020 -ZNB plan-1 N3A 0.020 -ZNB plan-1 N6A 0.020 -ZNB plan-1 N7A 0.020 -ZNB plan-1 N9A 0.020 -ZNB plan-1 S81 0.020 -ZNB plan-2 BR8 0.020 -ZNB plan-2 "C1'" 0.020 -ZNB plan-2 C2N 0.020 -ZNB plan-2 C4N 0.020 -ZNB plan-2 C5N 0.020 -ZNB plan-2 C6N 0.020 -ZNB plan-2 C8N 0.020 -ZNB plan-2 H24 0.020 -ZNB plan-2 N1N 0.020 -ZNB plan-2 N3N 0.020 -ZNB plan-2 N6N 0.020 -ZNB plan-2 N7N 0.020 -ZNB plan-2 N9N 0.020 -ZNB plan-3 C6A 0.020 -ZNB plan-3 H11 0.020 -ZNB plan-3 H12 0.020 -ZNB plan-3 N6A 0.020 -ZNB plan-4 C82 0.020 -ZNB plan-4 C83 0.020 -ZNB plan-4 "N5'" 0.020 -ZNB plan-4 O83 0.020 -ZNB plan-5 "C5'" 0.020 -ZNB plan-5 C83 0.020 -ZNB plan-5 H15 0.020 -ZNB plan-5 "N5'" 0.020 -ZNB plan-6 C6N 0.020 -ZNB plan-6 H25 0.020 -ZNB plan-6 H26 0.020 -ZNB plan-6 N6N 0.020 +ZNB plan-1 C1 0.020 +ZNB plan-1 C4A 0.020 +ZNB plan-1 C5A 0.020 +ZNB plan-1 C6A 0.020 +ZNB plan-1 C8A 0.020 +ZNB plan-1 N3A 0.020 +ZNB plan-1 N7A 0.020 +ZNB plan-1 N9A 0.020 +ZNB plan-1 S81 0.020 +ZNB plan-2 C2A 0.020 +ZNB plan-2 C4A 0.020 +ZNB plan-2 C5A 0.020 +ZNB plan-2 C6A 0.020 +ZNB plan-2 H10 0.020 +ZNB plan-2 N1A 0.020 +ZNB plan-2 N3A 0.020 +ZNB plan-2 N6A 0.020 +ZNB plan-2 N7A 0.020 +ZNB plan-2 N9A 0.020 +ZNB plan-3 BR8 0.020 +ZNB plan-3 "C1'" 0.020 +ZNB plan-3 C4N 0.020 +ZNB plan-3 C5N 0.020 +ZNB plan-3 C6N 0.020 +ZNB plan-3 C8N 0.020 +ZNB plan-3 N3N 0.020 +ZNB plan-3 N7N 0.020 +ZNB plan-3 N9N 0.020 +ZNB plan-4 C2N 0.020 +ZNB plan-4 C4N 0.020 +ZNB plan-4 C5N 0.020 +ZNB plan-4 C6N 0.020 +ZNB plan-4 H24 0.020 +ZNB plan-4 N1N 0.020 +ZNB plan-4 N3N 0.020 +ZNB plan-4 N6N 0.020 +ZNB plan-4 N7N 0.020 +ZNB plan-4 N9N 0.020 +ZNB plan-5 C6A 0.020 +ZNB plan-5 H11 0.020 +ZNB plan-5 H12 0.020 +ZNB plan-5 N6A 0.020 +ZNB plan-6 C82 0.020 +ZNB plan-6 C83 0.020 +ZNB plan-6 "N5'" 0.020 +ZNB plan-6 O83 0.020 +ZNB plan-7 "C5'" 0.020 +ZNB plan-7 C83 0.020 +ZNB plan-7 H15 0.020 +ZNB plan-7 "N5'" 0.020 +ZNB plan-8 C6N 0.020 +ZNB plan-8 H25 0.020 +ZNB plan-8 H26 0.020 +ZNB plan-8 N6N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZNB ring-1 C4 NO +ZNB ring-1 O4 NO +ZNB ring-1 C2 NO +ZNB ring-1 C3 NO +ZNB ring-1 C1 NO +ZNB ring-2 N9A YES +ZNB ring-2 C4A YES +ZNB ring-2 C5A YES +ZNB ring-2 N7A YES +ZNB ring-2 C8A YES +ZNB ring-3 C4A YES +ZNB ring-3 N3A YES +ZNB ring-3 C2A YES +ZNB ring-3 N1A YES +ZNB ring-3 C6A YES +ZNB ring-3 C5A YES +ZNB ring-4 C4' NO +ZNB ring-4 O4' NO +ZNB ring-4 C3' NO +ZNB ring-4 C2' NO +ZNB ring-4 C1' NO +ZNB ring-5 N9N YES +ZNB ring-5 C8N YES +ZNB ring-5 N7N YES +ZNB ring-5 C5N YES +ZNB ring-5 C4N YES +ZNB ring-6 C5N YES +ZNB ring-6 C4N YES +ZNB ring-6 N3N YES +ZNB ring-6 C2N YES +ZNB ring-6 N1N YES +ZNB ring-6 C6N YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZNB InChI InChI 1.03 InChI=1S/C22H26BrN14O7S/c23-21-33-9-15(24)28-4-30-17(9)36(21)19-13(41)11(39)6(43-19)1-27-8(38)3-45-22-34-10-16(25)29-5-31-18(10)37(22)20-14(42)12(40)7(44-20)2-32-35-26/h4-7,11-14,19-20,26,39-42H,1-3H2,(H,27,38)(H2,24,28,30)(H2,25,29,31)/t6-,7-,11-,12-,13-,14-,19-,20-/m1/s1 -ZNB InChIKey InChI 1.03 ZRLAJWSFRAMZBX-ZOUOOXKVSA-N -ZNB SMILES_CANONICAL CACTVS 3.370 Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N]=N)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12 -ZNB SMILES CACTVS 3.370 Nc1ncnc2n([CH]3O[CH](CNC(=O)CSc4nc5c(N)ncnc5n4[CH]6O[CH](CN=[N]=N)[CH](O)[CH]6O)[CH](O)[CH]3O)c(Br)nc12 -ZNB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CN=[N]=N)O)O)N -ZNB SMILES "OpenEye OEToolkits" 1.7.6 c1nc(c2c(n1)n(c(n2)SCC(=O)NCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)O)O)C6C(C(C(O6)CN=[N]=N)O)O)N +ZNB SMILES ACDLabs 12.01 "OC1C(O)C(C\N=[N+]=[N-])OC1n1c2ncnc(N)c2nc1SCC(=O)NCC1OC(n2c(Br)nc3c(N)ncnc32)C(O)C1O" +ZNB InChI InChI 1.06 "InChI=1S/C22H25BrN14O7S/c23-21-33-9-15(24)28-4-30-17(9)36(21)19-13(41)11(39)6(43-19)1-27-8(38)3-45-22-34-10-16(25)29-5-31-18(10)37(22)20-14(42)12(40)7(44-20)2-32-35-26/h4-7,11-14,19-20,39-42H,1-3H2,(H,27,38)(H2,24,28,30)(H2,25,29,31)/t6-,7-,11-,12-,13-,14-,19-,20-/m1/s1" +ZNB InChIKey InChI 1.06 WFFKQQMGOXMIGR-ZOUOOXKVSA-N +ZNB SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12" +ZNB SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH](CNC(=O)CSc4nc5c(N)ncnc5n4[CH]6O[CH](CN=[N+]=[N-])[CH](O)[CH]6O)[CH](O)[CH]3O)c(Br)nc12" +ZNB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CN=[N+]=[N-])O)O)N" +ZNB SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)SCC(=O)NCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)O)O)C6C(C(C(O6)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 -ZNB acedrg 243 "dictionary generator" -ZNB acedrg_database 11 "data source" -ZNB rdkit 2017.03.2 "Chemoinformatics tool" -ZNB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZNB acedrg 314 "dictionary generator" +ZNB acedrg_database 12 "data source" +ZNB rdkit 2023.03.3 "Chemoinformatics tool" +ZNB servalcat 0.4.102 'optimization tool' diff --git a/z/ZRY.cif b/z/ZRY.cif index bd3ad5cefb..6ddbc60031 100644 --- a/z/ZRY.cif +++ b/z/ZRY.cif @@ -7,91 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZRY ZRY (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine NON-POLYMER 30 18 . +ZRY ZRY "(1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine" NON-POLYMER 30 18 . data_comp_ZRY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZRY N1 N NH1 0 29.416 3.438 59.067 -ZRY C7 C CR5 0 26.153 4.728 58.366 -ZRY C8 C CR6 0 24.577 7.239 56.234 -ZRY N2 N N 0 25.182 5.513 57.796 -ZRY C9 C CR16 0 24.995 8.193 55.305 -ZRY C1 C CR56 0 27.030 3.073 59.739 -ZRY C5 C CR16 0 24.615 3.277 59.899 -ZRY C6 C CR56 0 25.830 3.682 59.359 -ZRY N3 N NH1 0 25.542 6.423 56.850 -ZRY C4 C CR16 0 24.636 2.250 60.827 -ZRY C3 C CR16 0 25.838 1.639 61.208 -ZRY C2 C CR16 0 27.050 2.041 60.671 -ZRY N N NR5 0 27.533 4.705 58.190 -ZRY C C CR5 0 28.119 3.731 58.988 -ZRY C10 C CR16 0 24.060 9.010 54.683 -ZRY C11 C CR16 0 22.717 8.888 54.975 -ZRY C12 C CR16 0 22.298 7.947 55.892 -ZRY C13 C CR16 0 23.215 7.119 56.526 -ZRY H2 H H 0 30.007 3.892 58.575 -ZRY H8 H H 0 25.911 8.283 55.099 -ZRY H6 H H 0 23.803 3.687 59.645 -ZRY H7 H H 0 26.386 6.511 56.612 -ZRY H5 H H 0 23.826 1.954 61.211 -ZRY H4 H H 0 25.821 0.941 61.842 -ZRY H3 H H 0 27.859 1.627 60.930 -ZRY H H H 0 27.982 5.238 57.643 -ZRY H9 H H 0 24.348 9.653 54.056 -ZRY H10 H H 0 22.087 9.446 54.548 -ZRY H11 H H 0 21.380 7.863 56.092 -ZRY H12 H H 0 22.913 6.481 57.150 +ZRY N1 N1 N NH2 0 -3.303 -2.767 0.607 +ZRY C7 C1 C CR5 0 -0.832 -0.388 0.077 +ZRY C8 C2 C CR6 0 2.786 -0.273 0.091 +ZRY N2 N2 N N 0 0.405 0.085 -0.020 +ZRY C9 C3 C CR16 0 3.816 -1.178 0.316 +ZRY C1 C4 C CR56 0 -3.123 -0.359 0.044 +ZRY C5 C5 C CR16 0 -2.140 1.793 -0.450 +ZRY C6 C6 C CR56 0 -2.008 0.453 -0.134 +ZRY N3 N3 N NH1 0 1.454 -0.738 0.185 +ZRY C4 C7 C CR16 0 -3.431 2.297 -0.583 +ZRY C3 C8 C CR16 0 -4.541 1.488 -0.406 +ZRY C2 C9 C CR16 0 -4.408 0.141 -0.088 +ZRY N N4 N NRD5 0 -1.242 -1.686 0.377 +ZRY C C10 C CR5 0 -2.577 -1.697 0.364 +ZRY C10 C11 C CR16 0 5.135 -0.764 0.233 +ZRY C11 C12 C CR16 0 5.439 0.541 -0.070 +ZRY C12 C13 C CR16 0 4.426 1.443 -0.293 +ZRY C13 C14 C CR16 0 3.101 1.048 -0.215 +ZRY H2 H2 H H 0 -2.895 -3.565 0.799 +ZRY H1 H1 H H 0 -4.217 -2.722 0.586 +ZRY H8 H8 H H 0 3.618 -2.075 0.524 +ZRY H6 H6 H H 0 -1.391 2.344 -0.571 +ZRY H7 H7 H H 0 1.311 -1.590 0.383 +ZRY H5 H5 H H 0 -3.553 3.207 -0.798 +ZRY H4 H4 H H 0 -5.403 1.858 -0.503 +ZRY H3 H3 H H 0 -5.162 -0.406 0.031 +ZRY H9 H9 H H 0 5.829 -1.385 0.387 +ZRY H10 H10 H H 0 6.340 0.817 -0.124 +ZRY H11 H11 H H 0 4.633 2.339 -0.501 +ZRY H12 H12 H H 0 2.418 1.676 -0.371 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZRY N1 N(C[5]C[5,6a]N[5])(H)2 +ZRY C7 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NN){1|H<1>,1|N<3>,2|C<3>} +ZRY C8 C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>} +ZRY N2 N(C[5]C[5,6a]N[5])(NC[6a]H) +ZRY C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZRY C1 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]N){1|C<3>,1|N<2>,2|H<1>} +ZRY C5 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +ZRY C6 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]N){1|C<3>,1|N<3>,2|H<1>} +ZRY N3 N(C[6a]C[6a]2)(NC[5])(H) +ZRY C4 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZRY C3 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZRY C2 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +ZRY N N[5](C[5]C[5,6a]N)2{2|C<3>} +ZRY C C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NHH){1|H<1>,1|N<2>,2|C<3>} +ZRY C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ZRY C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZRY C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ZRY C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZRY H2 H(NC[5]H) +ZRY H1 H(NC[5]H) +ZRY H8 H(C[6a]C[6a]2) +ZRY H6 H(C[6a]C[5,6a]C[6a]) +ZRY H7 H(NC[6a]N) +ZRY H5 H(C[6a]C[6a]2) +ZRY H4 H(C[6a]C[6a]2) +ZRY H3 H(C[6a]C[5,6a]C[6a]) +ZRY H9 H(C[6a]C[6a]2) +ZRY H10 H(C[6a]C[6a]2) +ZRY H11 H(C[6a]C[6a]2) +ZRY 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 -ZRY N C SINGLE y 1.387 0.0119 1.387 0.0119 -ZRY N1 C DOUBLE n 1.332 0.0200 1.332 0.0200 -ZRY C1 C SINGLE y 1.478 0.0100 1.478 0.0100 -ZRY C1 C2 SINGLE y 1.387 0.0100 1.387 0.0100 -ZRY C3 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -ZRY C4 C3 SINGLE y 1.396 0.0110 1.396 0.0110 -ZRY C5 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 -ZRY C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 -ZRY C1 C6 DOUBLE y 1.396 0.0164 1.396 0.0164 -ZRY C7 C6 SINGLE y 1.478 0.0100 1.478 0.0100 -ZRY C7 N SINGLE y 1.387 0.0119 1.387 0.0119 -ZRY C7 N2 DOUBLE n 1.362 0.0200 1.362 0.0200 -ZRY N2 N3 SINGLE n 1.346 0.0200 1.346 0.0200 -ZRY C8 N3 SINGLE n 1.395 0.0149 1.395 0.0149 -ZRY C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -ZRY C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -ZRY C10 C11 DOUBLE y 1.376 0.0124 1.376 0.0124 -ZRY C11 C12 SINGLE y 1.376 0.0112 1.376 0.0112 +ZRY N C DOUBLE n 1.335 0.0100 1.335 0.0100 +ZRY N1 C SINGLE n 1.315 0.0100 1.315 0.0100 +ZRY C1 C SINGLE n 1.480 0.0100 1.480 0.0100 +ZRY C1 C2 SINGLE y 1.385 0.0100 1.385 0.0100 +ZRY C3 C2 DOUBLE y 1.390 0.0100 1.390 0.0100 +ZRY C4 C3 SINGLE y 1.384 0.0124 1.384 0.0124 +ZRY C5 C4 DOUBLE y 1.391 0.0171 1.391 0.0171 +ZRY C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +ZRY C1 C6 DOUBLE y 1.394 0.0165 1.394 0.0165 +ZRY C7 C6 SINGLE n 1.456 0.0200 1.456 0.0200 +ZRY C7 N SINGLE n 1.388 0.0182 1.388 0.0182 +ZRY C7 N2 DOUBLE n 1.317 0.0200 1.317 0.0200 +ZRY N2 N3 SINGLE n 1.332 0.0200 1.332 0.0200 +ZRY C8 N3 SINGLE n 1.406 0.0100 1.406 0.0100 +ZRY C8 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 +ZRY C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +ZRY C10 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZRY C11 C12 SINGLE y 1.376 0.0128 1.376 0.0128 ZRY C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -ZRY C8 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -ZRY N1 H2 SINGLE n 1.016 0.0100 0.893 0.0200 -ZRY C9 H8 SINGLE n 1.082 0.0130 0.943 0.0178 -ZRY C5 H6 SINGLE n 1.082 0.0130 0.945 0.0166 -ZRY N3 H7 SINGLE n 1.016 0.0100 0.882 0.0200 -ZRY C4 H5 SINGLE n 1.082 0.0130 0.944 0.0181 -ZRY C3 H4 SINGLE n 1.082 0.0130 0.944 0.0181 -ZRY C2 H3 SINGLE n 1.082 0.0130 0.945 0.0166 -ZRY N H SINGLE n 1.016 0.0100 0.888 0.0200 -ZRY C10 H9 SINGLE n 1.082 0.0130 0.943 0.0172 -ZRY C11 H10 SINGLE n 1.082 0.0130 0.944 0.0161 -ZRY C12 H11 SINGLE n 1.082 0.0130 0.943 0.0172 -ZRY C13 H12 SINGLE n 1.082 0.0130 0.943 0.0178 +ZRY C8 C13 SINGLE y 1.388 0.0100 1.388 0.0100 +ZRY N1 H2 SINGLE n 1.013 0.0120 0.916 0.0200 +ZRY N1 H1 SINGLE n 1.013 0.0120 0.916 0.0200 +ZRY C9 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZRY C5 H6 SINGLE n 1.085 0.0150 0.938 0.0147 +ZRY N3 H7 SINGLE n 1.013 0.0120 0.882 0.0200 +ZRY C4 H5 SINGLE n 1.085 0.0150 0.943 0.0196 +ZRY C3 H4 SINGLE n 1.085 0.0150 0.943 0.0196 +ZRY C2 H3 SINGLE n 1.085 0.0150 0.939 0.0106 +ZRY C10 H9 SINGLE n 1.085 0.0150 0.943 0.0182 +ZRY C11 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +ZRY C12 H11 SINGLE n 1.085 0.0150 0.943 0.0182 +ZRY C13 H12 SINGLE n 1.085 0.0150 0.942 0.0189 loop_ _chem_comp_angle.comp_id @@ -100,56 +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 -ZRY C N1 H2 120.000 3.00 -ZRY C6 C7 N 106.956 1.50 -ZRY C6 C7 N2 125.175 3.00 -ZRY N C7 N2 127.869 2.90 -ZRY N3 C8 C9 120.043 1.79 -ZRY N3 C8 C13 120.043 1.79 -ZRY C9 C8 C13 119.913 1.50 -ZRY C7 N2 N3 116.537 1.50 -ZRY C8 C9 C10 119.634 1.50 -ZRY C8 C9 H8 120.172 1.50 -ZRY C10 C9 H8 120.194 1.50 -ZRY C C1 C2 130.943 1.50 -ZRY C C1 C6 107.783 1.50 -ZRY C2 C1 C6 121.274 1.50 -ZRY C4 C5 C6 117.510 1.50 -ZRY C4 C5 H6 121.052 1.50 -ZRY C6 C5 H6 121.438 1.50 -ZRY C5 C6 C1 121.274 1.50 -ZRY C5 C6 C7 130.943 1.50 -ZRY C1 C6 C7 107.783 1.50 -ZRY N2 N3 C8 119.676 1.50 -ZRY N2 N3 H7 120.157 2.10 -ZRY C8 N3 H7 120.167 2.24 -ZRY C3 C4 C5 121.215 1.50 -ZRY C3 C4 H5 119.315 1.50 -ZRY C5 C4 H5 119.470 1.50 -ZRY C2 C3 C4 121.215 1.50 -ZRY C2 C3 H4 119.470 1.50 -ZRY C4 C3 H4 119.315 1.50 -ZRY C1 C2 C3 117.510 1.50 -ZRY C1 C2 H3 121.438 1.50 -ZRY C3 C2 H3 121.052 1.50 -ZRY C N C7 110.521 1.50 -ZRY C N H 124.740 1.81 -ZRY C7 N H 124.740 1.81 -ZRY N C N1 126.855 3.00 -ZRY N C C1 106.956 1.50 -ZRY N1 C C1 126.189 2.77 -ZRY C9 C10 C11 120.476 1.50 -ZRY C9 C10 H9 119.621 1.50 -ZRY C11 C10 H9 119.903 1.50 -ZRY C10 C11 C12 119.867 1.50 -ZRY C10 C11 H10 120.066 1.50 -ZRY C12 C11 H10 120.066 1.50 -ZRY C11 C12 C13 120.476 1.50 -ZRY C11 C12 H11 119.903 1.50 -ZRY C13 C12 H11 119.621 1.50 -ZRY C12 C13 C8 119.634 1.50 -ZRY C12 C13 H12 120.194 1.50 -ZRY C8 C13 H12 120.172 1.50 +ZRY C N1 H2 120.142 1.79 +ZRY C N1 H1 120.142 1.79 +ZRY H2 N1 H1 119.716 3.00 +ZRY C6 C7 N 109.083 3.00 +ZRY C6 C7 N2 122.931 3.00 +ZRY N C7 N2 127.986 3.00 +ZRY N3 C8 C9 120.102 2.33 +ZRY N3 C8 C13 120.102 2.33 +ZRY C9 C8 C13 119.795 1.50 +ZRY C7 N2 N3 114.648 3.00 +ZRY C8 C9 C10 119.714 1.50 +ZRY C8 C9 H8 120.107 1.50 +ZRY C10 C9 H8 120.179 1.50 +ZRY C C1 C2 133.081 1.50 +ZRY C C1 C6 105.361 1.50 +ZRY C2 C1 C6 121.558 1.50 +ZRY C4 C5 C6 117.416 1.50 +ZRY C4 C5 H6 121.069 1.50 +ZRY C6 C5 H6 121.515 1.50 +ZRY C5 C6 C1 121.558 1.50 +ZRY C5 C6 C7 131.443 2.16 +ZRY C1 C6 C7 106.998 1.50 +ZRY N2 N3 C8 119.850 1.50 +ZRY N2 N3 H7 120.811 3.00 +ZRY C8 N3 H7 119.339 3.00 +ZRY C3 C4 C5 121.025 1.50 +ZRY C3 C4 H5 119.456 1.50 +ZRY C5 C4 H5 119.519 1.50 +ZRY C2 C3 C4 121.025 1.50 +ZRY C2 C3 H4 119.519 1.50 +ZRY C4 C3 H4 119.456 1.50 +ZRY C1 C2 C3 117.416 1.50 +ZRY C1 C2 H3 121.515 1.50 +ZRY C3 C2 H3 121.069 1.50 +ZRY C N C7 106.979 1.50 +ZRY N C N1 123.856 1.50 +ZRY N C C1 111.579 1.50 +ZRY N1 C C1 124.565 1.50 +ZRY C9 C10 C11 120.459 1.50 +ZRY C9 C10 H9 119.619 1.50 +ZRY C11 C10 H9 119.922 1.50 +ZRY C10 C11 C12 119.857 1.50 +ZRY C10 C11 H10 120.072 1.50 +ZRY C12 C11 H10 120.072 1.50 +ZRY C11 C12 C13 120.459 1.50 +ZRY C11 C12 H11 119.922 1.50 +ZRY C13 C12 H11 119.619 1.50 +ZRY C12 C13 C8 119.714 1.50 +ZRY C12 C13 H12 120.179 1.50 +ZRY C8 C13 H12 120.107 1.50 loop_ _chem_comp_tor.comp_id @@ -161,64 +197,95 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZRY sp2_sp2_1 N C N1 H2 180.000 5.0 2 -ZRY const_25 C1 C2 C3 C4 0.000 10.0 2 -ZRY const_55 N1 C N C7 180.000 10.0 2 -ZRY const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -ZRY const_13 C10 C11 C12 C13 0.000 10.0 2 -ZRY const_17 C11 C12 C13 C8 0.000 10.0 2 -ZRY const_59 N2 C7 N C 180.000 10.0 2 -ZRY sp2_sp2_3 C6 C7 N2 N3 180.000 5.0 2 -ZRY const_44 C5 C6 C7 N2 0.000 10.0 2 -ZRY const_62 C12 C13 C8 N3 180.000 10.0 2 -ZRY const_sp2_sp2_3 N3 C8 C9 C10 180.000 5.0 2 -ZRY sp2_sp2_7 C9 C8 N3 N2 180.000 5.0 2 -ZRY sp2_sp2_5 C7 N2 N3 C8 180.000 5.0 2 -ZRY const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -ZRY const_23 C C1 C2 C3 180.000 10.0 2 -ZRY const_52 N1 C C1 C2 0.000 10.0 2 -ZRY const_46 C C1 C6 C5 180.000 10.0 2 -ZRY const_37 C4 C5 C6 C1 0.000 10.0 2 -ZRY const_33 C3 C4 C5 C6 0.000 10.0 2 -ZRY const_29 C2 C3 C4 C5 0.000 10.0 2 +ZRY sp2_sp2_1 N C N1 H2 0.000 5.0 2 +ZRY const_0 C1 C2 C3 C4 0.000 0.0 1 +ZRY sp2_sp2_2 N1 C N C7 180.000 5.0 1 +ZRY const_1 C9 C10 C11 C12 0.000 0.0 1 +ZRY const_2 C10 C11 C12 C13 0.000 0.0 1 +ZRY const_3 C11 C12 C13 C8 0.000 0.0 1 +ZRY sp2_sp2_3 N2 C7 N C 180.000 5.0 1 +ZRY sp2_sp2_4 C6 C7 N2 N3 180.000 5.0 2 +ZRY sp2_sp2_5 C5 C6 C7 N2 0.000 5.0 1 +ZRY const_4 C12 C13 C8 N3 180.000 0.0 1 +ZRY const_5 N3 C8 C9 C10 180.000 0.0 1 +ZRY sp2_sp2_6 C9 C8 N3 N2 180.000 5.0 2 +ZRY sp2_sp2_7 C7 N2 N3 C8 180.000 5.0 2 +ZRY const_6 C11 C10 C9 C8 0.000 0.0 1 +ZRY const_7 C C1 C2 C3 180.000 0.0 1 +ZRY sp2_sp2_8 N1 C C1 C2 0.000 5.0 1 +ZRY const_8 C C1 C6 C5 180.000 0.0 1 +ZRY const_9 C4 C5 C6 C1 0.000 0.0 1 +ZRY const_10 C3 C4 C5 C6 0.000 0.0 1 +ZRY const_11 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 -ZRY plan-1 C 0.020 -ZRY plan-1 C1 0.020 -ZRY plan-1 C2 0.020 -ZRY plan-1 C3 0.020 -ZRY plan-1 C4 0.020 -ZRY plan-1 C5 0.020 -ZRY plan-1 C6 0.020 -ZRY plan-1 C7 0.020 -ZRY plan-1 H 0.020 -ZRY plan-1 H3 0.020 -ZRY plan-1 H4 0.020 -ZRY plan-1 H5 0.020 -ZRY plan-1 H6 0.020 -ZRY plan-1 N 0.020 -ZRY plan-1 N1 0.020 -ZRY plan-1 N2 0.020 +ZRY plan-1 C 0.020 +ZRY plan-1 C1 0.020 +ZRY plan-1 C2 0.020 +ZRY plan-1 C3 0.020 +ZRY plan-1 C4 0.020 +ZRY plan-1 C5 0.020 +ZRY plan-1 C6 0.020 +ZRY plan-1 C7 0.020 +ZRY plan-1 H3 0.020 +ZRY plan-1 H4 0.020 +ZRY plan-1 H5 0.020 +ZRY plan-1 H6 0.020 ZRY plan-2 C10 0.020 ZRY plan-2 C11 0.020 ZRY plan-2 C12 0.020 ZRY plan-2 C13 0.020 -ZRY plan-2 C8 0.020 -ZRY plan-2 C9 0.020 +ZRY plan-2 C8 0.020 +ZRY plan-2 C9 0.020 ZRY plan-2 H10 0.020 ZRY plan-2 H11 0.020 ZRY plan-2 H12 0.020 -ZRY plan-2 H8 0.020 -ZRY plan-2 H9 0.020 -ZRY plan-2 N3 0.020 -ZRY plan-3 C8 0.020 -ZRY plan-3 H7 0.020 -ZRY plan-3 N2 0.020 -ZRY plan-3 N3 0.020 +ZRY plan-2 H8 0.020 +ZRY plan-2 H9 0.020 +ZRY plan-2 N3 0.020 +ZRY plan-3 C 0.020 +ZRY plan-3 H1 0.020 +ZRY plan-3 H2 0.020 +ZRY plan-3 N1 0.020 +ZRY plan-4 C6 0.020 +ZRY plan-4 C7 0.020 +ZRY plan-4 N 0.020 +ZRY plan-4 N2 0.020 +ZRY plan-5 C8 0.020 +ZRY plan-5 H7 0.020 +ZRY plan-5 N2 0.020 +ZRY plan-5 N3 0.020 +ZRY plan-6 C 0.020 +ZRY plan-6 C1 0.020 +ZRY plan-6 N 0.020 +ZRY 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 +ZRY ring-1 C1 YES +ZRY ring-1 C5 YES +ZRY ring-1 C6 YES +ZRY ring-1 C4 YES +ZRY ring-1 C3 YES +ZRY ring-1 C2 YES +ZRY ring-2 C7 NO +ZRY ring-2 C1 NO +ZRY ring-2 C6 NO +ZRY ring-2 N NO +ZRY ring-2 C NO +ZRY ring-3 C8 YES +ZRY ring-3 C9 YES +ZRY ring-3 C10 YES +ZRY ring-3 C11 YES +ZRY ring-3 C12 YES +ZRY ring-3 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -226,20 +293,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZRY SMILES ACDLabs 12.01 N=C1N/C(=N\Nc2ccccc2)c2ccccc12 -ZRY InChI InChI 1.03 InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)14(16-13)18-17-10-6-2-1-3-7-10/h1-9,17H,(H2,15,16,18) -ZRY InChIKey InChI 1.03 XBVFGEHZRVLBOS-UHFFFAOYSA-N -ZRY SMILES_CANONICAL CACTVS 3.385 N=C1NC(=N/Nc2ccccc2)\c3ccccc13 -ZRY SMILES CACTVS 3.385 N=C1NC(=NNc2ccccc2)c3ccccc13 -ZRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/c2ccccc2/C(=N/Nc3ccccc3)/N1" -ZRY SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)NN=C2c3ccccc3C(=N)N2 +ZRY SMILES ACDLabs 14.52 "NC1=N/C(=N\Nc2ccccc2)c2ccccc12" +ZRY InChI InChI 1.06 "InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)14(16-13)18-17-10-6-2-1-3-7-10/h1-9,17H,(H2,15,16,18)" +ZRY InChIKey InChI 1.06 XBVFGEHZRVLBOS-UHFFFAOYSA-N +ZRY SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=N/Nc2ccccc2)\c3ccccc13" +ZRY SMILES CACTVS 3.385 "NC1=NC(=NNc2ccccc2)c3ccccc13" +ZRY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)N/N=C\2/c3ccccc3C(=N2)N" +ZRY SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)NN=C2c3ccccc3C(=N2)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZRY acedrg 243 "dictionary generator" -ZRY acedrg_database 11 "data source" -ZRY rdkit 2017.03.2 "Chemoinformatics tool" -ZRY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZRY acedrg 314 "dictionary generator" +ZRY acedrg_database 12 "data source" +ZRY rdkit 2023.03.3 "Chemoinformatics tool" +ZRY servalcat 0.4.102 'optimization tool' diff --git a/z/ZXW.cif b/z/ZXW.cif index f6000b7e74..9855687262 100644 --- a/z/ZXW.cif +++ b/z/ZXW.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZXW ZXW "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" NON-POLYMER 61 40 . +ZXW ZXW "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" peptide 62 41 . data_comp_ZXW loop_ @@ -20,141 +20,210 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZXW N N N NT2 0 -37.394 1.798 26.258 -ZXW CA CA C CH1 0 -37.971 2.237 24.986 -ZXW CB CB C CH2 0 -37.079 3.276 24.301 -ZXW O2A O2A O O 0 -30.880 3.600 20.413 -ZXW PA PA P P 0 -30.234 2.983 19.217 -ZXW O1A O1A O OP -1 -29.384 3.851 18.349 -ZXW O3A O3A O O2 0 -29.359 1.726 19.695 -ZXW PB PB P P 0 -29.702 0.266 20.257 -ZXW O1B O1B O O 0 -29.801 -0.677 19.105 -ZXW O2B O2B O OP -1 -28.769 -0.041 21.382 -ZXW O3B O3B O O2 0 -31.168 0.482 20.863 -ZXW PG PG P P 0 -32.075 -0.451 21.795 -ZXW O1G O1G O O 0 -31.976 -1.844 21.268 -ZXW O3G O3G O OP -1 -31.625 -0.267 23.205 -ZXW S2G S2G S S2 0 -34.027 0.250 21.561 -ZXW C32 C32 C CH2 0 -34.033 1.812 22.492 -ZXW C33 C33 C C 0 -35.445 2.346 22.688 -ZXW O35 O35 O O 0 -36.211 2.406 21.727 -ZXW N34 N34 N NH1 0 -35.779 2.732 23.923 -ZXW "O5'" "O5'" O O2 0 -31.354 2.270 18.316 -ZXW "C5'" "C5'" C CH2 0 -32.372 3.101 17.698 -ZXW "C4'" "C4'" C CH1 0 -33.418 2.234 17.039 -ZXW "O4'" "O4'" O O2 0 -32.773 1.317 16.118 -ZXW "C1'" "C1'" C CH1 0 -32.988 -0.022 16.507 -ZXW "C2'" "C2'" C CH1 0 -33.515 0.013 17.939 -ZXW "O2'" "O2'" O OH1 0 -34.353 -1.093 18.199 -ZXW "C3'" "C3'" C CH1 0 -34.259 1.352 17.972 -ZXW "O3'" "O3'" O OH1 0 -35.596 1.242 17.497 -ZXW N9 N9 N NR5 0 -31.739 -0.769 16.370 -ZXW C8 C8 C CR15 0 -30.522 -0.307 15.927 -ZXW N7 N7 N NRD5 0 -29.586 -1.222 15.918 -ZXW C5 C5 C CR56 0 -30.218 -2.365 16.383 -ZXW C6 C6 C CR6 0 -29.759 -3.681 16.607 -ZXW N6 N6 N NH2 0 -28.508 -4.073 16.378 -ZXW N1 N1 N NRD6 0 -30.651 -4.588 17.080 -ZXW C2 C2 C CR16 0 -31.911 -4.185 17.309 -ZXW N3 N3 N NRD6 0 -32.452 -2.979 17.137 -ZXW C4 C4 C CR56 0 -31.547 -2.098 16.667 -ZXW C C C C1 0 -38.261 1.048 24.052 -ZXW O O O O 0 -37.510 0.124 23.998 -ZXW H H1 H H 0 -36.635 1.335 26.105 -ZXW H2 H2 H H 0 -37.181 2.515 26.761 -ZXW HA H4 H H 0 -38.835 2.678 25.184 -ZXW H5 H5 H H 0 -36.943 4.027 24.915 -ZXW H6 H6 H H 0 -37.541 3.620 23.508 -ZXW H10 H10 H H 0 -33.501 2.466 22.006 -ZXW H11 H11 H H 0 -33.609 1.659 23.355 -ZXW H12 H12 H H 0 -35.184 2.662 24.556 -ZXW H13 H13 H H 0 -31.956 3.689 17.020 -ZXW H14 H14 H H 0 -32.799 3.670 18.384 -ZXW H15 H15 H H 0 -34.017 2.821 16.529 -ZXW H16 H16 H H 0 -33.673 -0.426 15.928 -ZXW H17 H17 H H 0 -32.761 0.020 18.585 -ZXW H18 H18 H H 0 -34.696 -1.007 18.971 -ZXW H19 H19 H H 0 -34.252 1.728 18.890 -ZXW H20 H20 H H 0 -36.107 1.077 18.155 -ZXW H21 H21 H H 0 -30.372 0.582 15.655 -ZXW H22 H22 H H 0 -28.133 -4.665 16.906 -ZXW H23 H23 H H 0 -28.064 -3.736 15.701 -ZXW H24 H24 H H 0 -32.497 -4.850 17.638 -ZXW H25 H25 H H 0 -39.042 1.058 23.516 +ZXW N N N NT3 1 9.005 1.190 2.332 +ZXW CA CA C CH1 0 7.778 1.573 3.090 +ZXW CB CB C CH2 0 6.776 0.418 3.188 +ZXW O2A O2A O O 0 -0.976 -4.593 -2.877 +ZXW PA PA P P 0 -0.449 -3.268 -2.463 +ZXW O1A O1A O OP -1 0.070 -3.110 -1.080 +ZXW O3A O3A O O2 0 0.707 -2.837 -3.482 +ZXW PB PB P P 0 2.286 -3.107 -3.512 +ZXW O1B O1B O O 0 2.527 -4.541 -3.245 +ZXW O2B O2B O OP -1 2.851 -2.481 -4.725 +ZXW O3B O3B O O2 0 2.766 -2.266 -2.236 +ZXW PG PG P P 0 2.993 -0.697 -1.979 +ZXW O1G O1G O O 0 4.221 -0.305 -2.743 +ZXW O3G O3G O OP -1 1.744 0.011 -2.406 +ZXW S2G S2G S S2 0 3.310 -0.501 0.086 +ZXW C32 C32 C CH2 0 4.936 -1.263 0.280 +ZXW C33 C33 C C 0 5.498 -1.082 1.672 +ZXW O35 O35 O O 0 5.352 -1.973 2.516 +ZXW N34 N34 N NH1 0 6.136 0.076 1.919 +ZXW "O5'" O5' O O2 0 -1.540 -2.139 -2.772 +ZXW "C5'" C5' C CH2 0 -2.758 -2.144 -1.973 +ZXW "C4'" C4' C CH1 0 -2.691 -1.033 -0.948 +ZXW "O4'" O4' O O2 0 -3.211 0.181 -1.531 +ZXW "C1'" C1' C CH1 0 -3.895 0.959 -0.552 +ZXW "C2'" C2' C CH1 0 -3.795 0.211 0.782 +ZXW "O2'" O2' O OH1 0 -2.771 0.778 1.576 +ZXW "C3'" C3' C CH1 0 -3.517 -1.232 0.329 +ZXW "O3'" O3' O OH1 0 -2.755 -1.979 1.272 +ZXW N9 N9 N NR5 0 -5.278 1.174 -0.987 +ZXW C8 C8 C CR15 0 -6.066 0.365 -1.767 +ZXW N7 N7 N NRD5 0 -7.269 0.842 -1.975 +ZXW C5 C5 C CR56 0 -7.277 2.044 -1.281 +ZXW C6 C6 C CR6 0 -8.272 3.025 -1.110 +ZXW N6 N6 N NH2 0 -9.492 2.944 -1.644 +ZXW N1 N1 N NRD6 0 -7.957 4.106 -0.356 +ZXW C2 C2 C CR16 0 -6.732 4.180 0.177 +ZXW N3 N3 N NRD6 0 -5.722 3.323 0.083 +ZXW C4 C4 C CR56 0 -6.058 2.260 -0.668 +ZXW C C C C 0 8.173 2.081 4.483 +ZXW O O O O 0 7.643 3.148 4.868 +ZXW OXT OXT O OC -1 8.995 1.399 5.141 +ZXW H H H H 0 9.556 1.902 2.274 +ZXW H2 H2 H H 0 8.799 0.925 1.494 +ZXW H3 H3 H H 0 9.447 0.525 2.752 +ZXW HA HA H H 0 7.338 2.313 2.603 +ZXW H5 H5 H H 0 7.241 -0.370 3.529 +ZXW H6 H6 H H 0 6.083 0.655 3.833 +ZXW H10 H10 H H 0 5.538 -0.877 -0.362 +ZXW H11 H11 H H 0 4.857 -2.201 0.089 +ZXW H12 H12 H H 0 6.163 0.684 1.285 +ZXW H13 H13 H H 0 -2.864 -3.021 -1.518 +ZXW H14 H14 H H 0 -3.543 -2.004 -2.562 +ZXW H15 H15 H H 0 -1.740 -0.894 -0.704 +ZXW H16 H16 H H 0 -3.431 1.859 -0.465 +ZXW H17 H17 H H 0 -4.664 0.254 1.258 +ZXW H18 H18 H H 0 -2.783 0.448 2.350 +ZXW H19 H19 H H 0 -4.372 -1.700 0.139 +ZXW H20 H20 H H 0 -3.230 -2.196 1.931 +ZXW H21 H21 H H 0 -5.766 -0.454 -2.122 +ZXW H22 H22 H H 0 -10.081 3.584 -1.506 +ZXW H23 H23 H H 0 -9.711 2.247 -2.136 +ZXW H24 H24 H H 0 -6.562 4.954 0.694 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZXW N N(CCCH)(H)3 +ZXW CA C(CHHN)(NH3)(COO)(H) +ZXW CB C(CCHN)(NCH)(H)2 +ZXW O2A O(PO3) +ZXW PA P(OC)(OP)(O)2 +ZXW O1A O(PO3) +ZXW O3A O(PO3)2 +ZXW PB P(OP)2(O)2 +ZXW O1B O(PO3) +ZXW O2B O(PO3) +ZXW O3B O(POOS)(PO3) +ZXW PG P(OP)(SC)(O)2 +ZXW O1G O(POOS) +ZXW O3G O(POOS) +ZXW S2G S(CCHH)(PO3) +ZXW C32 C(CNO)(SP)(H)2 +ZXW C33 C(CHHS)(NCH)(O) +ZXW O35 O(CCN) +ZXW N34 N(CCHH)(CCO)(H) +ZXW "O5'" O(CC[5]HH)(PO3) +ZXW "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +ZXW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +ZXW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ZXW "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>} +ZXW "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>} +ZXW "O2'" O(C[5]C[5]2H)(H) +ZXW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ZXW "O3'" O(C[5]C[5]2H)(H) +ZXW 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>} +ZXW 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>} +ZXW 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>} +ZXW 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>} +ZXW 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>} +ZXW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +ZXW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ZXW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ZXW 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>} +ZXW 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>} +ZXW C C(CCHN)(O)2 +ZXW O O(CCO) +ZXW OXT O(CCO) +ZXW H H(NCHH) +ZXW H2 H(NCHH) +ZXW H3 H(NCHH) +ZXW HA H(CCCN) +ZXW H5 H(CCHN) +ZXW H6 H(CCHN) +ZXW H10 H(CCHS) +ZXW H11 H(CCHS) +ZXW H12 H(NCC) +ZXW H13 H(CC[5]HO) +ZXW H14 H(CC[5]HO) +ZXW H15 H(C[5]C[5]O[5]C) +ZXW H16 H(C[5]N[5a]C[5]O[5]) +ZXW H17 H(C[5]C[5]2O) +ZXW H18 H(OC[5]) +ZXW H19 H(C[5]C[5]2O) +ZXW H20 H(OC[5]) +ZXW H21 H(C[5a]N[5a]2) +ZXW H22 H(NC[6a]H) +ZXW H23 H(NC[6a]H) +ZXW H24 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 -ZXW N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -ZXW C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -ZXW C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -ZXW C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -ZXW C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -ZXW N3 C4 DOUBLE y 1.343 0.0100 1.343 0.0100 -ZXW C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +ZXW N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +ZXW C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +ZXW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +ZXW C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +ZXW C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +ZXW N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +ZXW C5 C4 SINGLE y 1.382 0.0100 1.382 0.0100 ZXW N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 ZXW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 -ZXW "O4'" "C1'" SINGLE n 1.409 0.0100 1.409 0.0100 -ZXW "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -ZXW C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -ZXW O2A PA DOUBLE n 1.493 0.0122 1.493 0.0122 -ZXW N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 -ZXW "C1'" N9 SINGLE n 1.458 0.0100 1.458 0.0100 -ZXW PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -ZXW "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +ZXW "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +ZXW "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +ZXW C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +ZXW O2A PA DOUBLE n 1.485 0.0100 1.485 0.0100 +ZXW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +ZXW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +ZXW PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +ZXW "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 ZXW "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -ZXW "C1'" "C2'" SINGLE n 1.525 0.0100 1.525 0.0100 -ZXW PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -ZXW "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 -ZXW PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -ZXW "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -ZXW "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 +ZXW "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +ZXW PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +ZXW "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +ZXW PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +ZXW "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +ZXW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 ZXW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -ZXW O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -ZXW PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -ZXW O3B PG SINGLE n 1.601 0.0114 1.601 0.0114 -ZXW PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -ZXW PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -ZXW PG O1G DOUBLE n 1.493 0.0157 1.493 0.0157 -ZXW PG O3G SINGLE n 1.493 0.0157 1.493 0.0157 -ZXW PG S2G SINGLE n 2.088 0.0171 2.088 0.0171 -ZXW S2G C32 SINGLE n 1.818 0.0116 1.818 0.0116 -ZXW C32 C33 SINGLE n 1.520 0.0101 1.520 0.0101 -ZXW C33 O35 DOUBLE n 1.229 0.0102 1.229 0.0102 -ZXW C33 N34 SINGLE n 1.330 0.0100 1.330 0.0100 +ZXW O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +ZXW PB O3B SINGLE n 1.602 0.0126 1.602 0.0126 +ZXW O3B PG SINGLE n 1.606 0.0151 1.606 0.0151 +ZXW PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +ZXW PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +ZXW PG O1G DOUBLE n 1.499 0.0184 1.499 0.0184 +ZXW PG O3G SINGLE n 1.499 0.0184 1.499 0.0184 +ZXW PG S2G SINGLE n 2.098 0.0200 2.098 0.0200 +ZXW S2G C32 SINGLE n 1.806 0.0132 1.806 0.0132 +ZXW C32 C33 SINGLE n 1.508 0.0119 1.508 0.0119 +ZXW C33 O35 DOUBLE n 1.229 0.0200 1.229 0.0200 +ZXW C33 N34 SINGLE n 1.338 0.0100 1.338 0.0100 ZXW CB N34 SINGLE n 1.456 0.0100 1.456 0.0100 -ZXW C O DOUBLE n 1.191 0.0200 1.191 0.0200 -ZXW CA CB SINGLE n 1.530 0.0103 1.530 0.0103 -ZXW N CA SINGLE n 1.463 0.0141 1.463 0.0141 -ZXW CA C SINGLE n 1.539 0.0100 1.539 0.0100 -ZXW N H SINGLE n 1.036 0.0160 0.902 0.0200 -ZXW N H2 SINGLE n 1.036 0.0160 0.902 0.0200 -ZXW CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -ZXW CB H5 SINGLE n 1.089 0.0100 0.980 0.0157 -ZXW CB H6 SINGLE n 1.089 0.0100 0.980 0.0157 -ZXW C32 H10 SINGLE n 1.089 0.0100 0.973 0.0149 -ZXW C32 H11 SINGLE n 1.089 0.0100 0.973 0.0149 -ZXW N34 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -ZXW "C5'" H13 SINGLE n 1.089 0.0100 0.989 0.0200 -ZXW "C5'" H14 SINGLE n 1.089 0.0100 0.989 0.0200 -ZXW "C4'" H15 SINGLE n 1.089 0.0100 0.981 0.0200 -ZXW "C1'" H16 SINGLE n 1.089 0.0100 0.984 0.0200 -ZXW "C2'" H17 SINGLE n 1.089 0.0100 0.994 0.0200 -ZXW "O2'" H18 SINGLE n 0.970 0.0120 0.849 0.0200 -ZXW "C3'" H19 SINGLE n 1.089 0.0100 0.992 0.0200 -ZXW "O3'" H20 SINGLE n 0.970 0.0120 0.849 0.0200 -ZXW C8 H21 SINGLE n 1.082 0.0130 0.942 0.0170 -ZXW N6 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -ZXW N6 H23 SINGLE n 1.016 0.0100 0.877 0.0200 -ZXW C2 H24 SINGLE n 1.082 0.0130 0.945 0.0200 -ZXW C H25 SINGLE n 1.082 0.0130 0.947 0.0200 +ZXW C O DOUBLE n 1.251 0.0183 1.251 0.0183 +ZXW CA CB SINGLE n 1.526 0.0126 1.526 0.0126 +ZXW N CA SINGLE n 1.489 0.0100 1.489 0.0100 +ZXW CA C SINGLE n 1.532 0.0104 1.532 0.0104 +ZXW C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +ZXW N H SINGLE n 1.018 0.0520 0.902 0.0102 +ZXW N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +ZXW N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +ZXW CA HA SINGLE n 1.092 0.0100 0.988 0.0200 +ZXW CB H5 SINGLE n 1.092 0.0100 0.976 0.0128 +ZXW CB H6 SINGLE n 1.092 0.0100 0.976 0.0128 +ZXW C32 H10 SINGLE n 1.092 0.0100 0.961 0.0200 +ZXW C32 H11 SINGLE n 1.092 0.0100 0.961 0.0200 +ZXW N34 H12 SINGLE n 1.013 0.0120 0.874 0.0200 +ZXW "C5'" H13 SINGLE n 1.092 0.0100 0.991 0.0200 +ZXW "C5'" H14 SINGLE n 1.092 0.0100 0.991 0.0200 +ZXW "C4'" H15 SINGLE n 1.092 0.0100 0.990 0.0200 +ZXW "C1'" H16 SINGLE n 1.092 0.0100 1.016 0.0200 +ZXW "C2'" H17 SINGLE n 1.092 0.0100 0.991 0.0200 +ZXW "O2'" H18 SINGLE n 0.972 0.0180 0.839 0.0200 +ZXW "C3'" H19 SINGLE n 1.092 0.0100 0.991 0.0200 +ZXW "O3'" H20 SINGLE n 0.972 0.0180 0.839 0.0200 +ZXW C8 H21 SINGLE n 1.085 0.0150 0.942 0.0168 +ZXW N6 H22 SINGLE n 1.013 0.0120 0.880 0.0200 +ZXW N6 H23 SINGLE n 1.013 0.0120 0.880 0.0200 +ZXW C2 H24 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -163,115 +232,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZXW CA N H 109.453 3.00 -ZXW CA N H2 109.453 3.00 -ZXW H N H2 107.559 3.00 -ZXW CB CA N 111.883 2.59 -ZXW CB CA C 111.511 2.91 -ZXW CB CA HA 107.838 1.50 -ZXW N CA C 112.134 2.59 -ZXW N CA HA 108.372 1.54 -ZXW C CA HA 108.186 1.50 -ZXW N34 CB CA 111.308 2.28 -ZXW N34 CB H5 109.031 1.50 -ZXW N34 CB H6 109.031 1.50 -ZXW CA CB H5 108.842 1.50 -ZXW CA CB H6 108.842 1.50 -ZXW H5 CB H6 107.806 1.50 -ZXW O2A PA O1A 118.411 2.35 -ZXW O2A PA "O5'" 109.410 1.50 -ZXW O2A PA O3A 108.816 2.14 -ZXW O1A PA "O5'" 109.410 1.50 -ZXW O1A PA O3A 108.816 2.14 -ZXW "O5'" PA O3A 101.065 1.97 -ZXW PA O3A PB 132.542 3.00 -ZXW O3A PB O3B 100.890 2.10 -ZXW O3A PB O1B 108.678 2.29 -ZXW O3A PB O2B 108.678 2.29 -ZXW O3B PB O1B 108.570 2.41 -ZXW O3B PB O2B 108.570 2.41 -ZXW O1B PB O2B 119.630 1.50 -ZXW PB O3B PG 132.542 3.00 -ZXW O3B PG O1G 108.530 2.45 -ZXW O3B PG O3G 108.530 2.45 -ZXW O3B PG S2G 105.685 3.00 -ZXW O1G PG O3G 116.964 2.85 -ZXW O1G PG S2G 111.281 3.00 -ZXW O3G PG S2G 111.281 3.00 -ZXW PG S2G C32 103.636 3.00 -ZXW S2G C32 C33 111.474 1.50 -ZXW S2G C32 H10 108.707 1.51 -ZXW S2G C32 H11 108.707 1.51 -ZXW C33 C32 H10 109.593 1.50 -ZXW C33 C32 H11 109.593 1.50 -ZXW H10 C32 H11 108.193 1.80 -ZXW C32 C33 O35 120.507 1.59 -ZXW C32 C33 N34 116.259 1.50 -ZXW O35 C33 N34 123.234 1.50 -ZXW C33 N34 CB 123.005 1.80 -ZXW C33 N34 H12 118.726 1.94 -ZXW CB N34 H12 118.268 1.83 -ZXW "C5'" "O5'" PA 118.553 2.41 -ZXW "O5'" "C5'" "C4'" 109.342 1.50 -ZXW "O5'" "C5'" H13 109.845 1.50 -ZXW "O5'" "C5'" H14 109.845 1.50 -ZXW "C4'" "C5'" H13 109.624 1.50 -ZXW "C4'" "C5'" H14 109.624 1.50 -ZXW H13 "C5'" H14 108.472 1.50 -ZXW "O4'" "C4'" "C5'" 109.123 1.50 -ZXW "O4'" "C4'" "C3'" 105.388 1.50 -ZXW "O4'" "C4'" H15 108.947 1.50 -ZXW "C5'" "C4'" "C3'" 116.008 1.52 -ZXW "C5'" "C4'" H15 108.268 1.50 -ZXW "C3'" "C4'" H15 109.363 1.86 -ZXW "C1'" "O4'" "C4'" 109.903 1.50 -ZXW "O4'" "C1'" N9 108.477 1.50 -ZXW "O4'" "C1'" "C2'" 106.047 1.50 -ZXW "O4'" "C1'" H16 109.807 1.50 -ZXW N9 "C1'" "C2'" 113.824 1.50 -ZXW N9 "C1'" H16 109.561 1.50 -ZXW "C2'" "C1'" H16 109.015 1.50 -ZXW "C1'" "C2'" "C3'" 101.239 1.50 -ZXW "C1'" "C2'" "O2'" 111.715 2.69 -ZXW "C1'" "C2'" H17 110.636 1.70 -ZXW "C3'" "C2'" "O2'" 112.782 2.45 -ZXW "C3'" "C2'" H17 110.596 1.51 -ZXW "O2'" "C2'" H17 110.448 1.97 -ZXW "C2'" "O2'" H18 109.103 2.13 -ZXW "C4'" "C3'" "C2'" 102.602 1.50 -ZXW "C4'" "C3'" "O3'" 111.281 2.46 -ZXW "C4'" "C3'" H19 110.452 2.54 -ZXW "C2'" "C3'" "O3'" 111.581 2.83 -ZXW "C2'" "C3'" H19 110.504 1.75 -ZXW "O3'" "C3'" H19 110.380 1.67 -ZXW "C3'" "O3'" H20 108.744 3.00 -ZXW C4 N9 C8 105.693 1.50 -ZXW C4 N9 "C1'" 127.459 1.80 -ZXW C8 N9 "C1'" 126.848 1.91 -ZXW N7 C8 N9 113.469 1.50 -ZXW N7 C8 H21 123.326 1.50 -ZXW N9 C8 H21 123.206 1.50 -ZXW C5 N7 C8 104.739 1.50 -ZXW C6 C5 C4 117.270 1.50 -ZXW C6 C5 N7 132.247 1.50 -ZXW C4 C5 N7 110.483 1.50 -ZXW N1 C6 N6 118.799 1.50 -ZXW N1 C6 C5 117.409 1.50 -ZXW N6 C6 C5 123.792 1.50 -ZXW C6 N6 H22 119.723 1.50 -ZXW C6 N6 H23 119.723 1.50 -ZXW H22 N6 H23 120.554 1.88 -ZXW C2 N1 C6 118.521 1.50 -ZXW N1 C2 N3 129.332 1.50 -ZXW N1 C2 H24 115.313 1.50 -ZXW N3 C2 H24 115.355 1.50 -ZXW C2 N3 C4 110.982 1.50 -ZXW N3 C4 C5 126.489 1.50 -ZXW N3 C4 N9 127.895 1.50 -ZXW C5 C4 N9 105.616 1.50 -ZXW O C CA 120.289 1.60 -ZXW O C H25 120.163 1.50 -ZXW CA C H25 119.547 2.53 +ZXW CA N H 109.887 3.00 +ZXW CA N H2 109.887 3.00 +ZXW CA N H3 109.887 3.00 +ZXW H N H2 109.032 3.00 +ZXW H N H3 109.032 3.00 +ZXW H2 N H3 109.032 3.00 +ZXW CB CA N 111.384 1.50 +ZXW CB CA C 111.176 3.00 +ZXW CB CA HA 108.246 1.71 +ZXW N CA C 109.364 1.50 +ZXW N CA HA 108.374 1.50 +ZXW C CA HA 108.569 1.50 +ZXW N34 CB CA 113.065 1.50 +ZXW N34 CB H5 109.104 1.50 +ZXW N34 CB H6 109.104 1.50 +ZXW CA CB H5 109.127 1.50 +ZXW CA CB H6 109.127 1.50 +ZXW H5 CB H6 108.018 1.50 +ZXW O2A PA O1A 118.805 3.00 +ZXW O2A PA "O5'" 109.340 2.31 +ZXW O2A PA O3A 109.053 3.00 +ZXW O1A PA "O5'" 109.340 2.31 +ZXW O1A PA O3A 109.053 3.00 +ZXW "O5'" PA O3A 100.137 3.00 +ZXW PA O3A PB 133.108 3.00 +ZXW O3A PB O3B 100.983 3.00 +ZXW O3A PB O1B 108.634 3.00 +ZXW O3A PB O2B 108.634 3.00 +ZXW O3B PB O1B 108.347 3.00 +ZXW O3B PB O2B 108.347 3.00 +ZXW O1B PB O2B 119.776 1.50 +ZXW PB O3B PG 133.108 3.00 +ZXW O3B PG O1G 108.260 3.00 +ZXW O3B PG O3G 108.260 3.00 +ZXW O3B PG S2G 106.008 3.00 +ZXW O1G PG O3G 116.064 3.00 +ZXW O1G PG S2G 112.238 3.00 +ZXW O3G PG S2G 112.238 3.00 +ZXW PG S2G C32 101.487 3.00 +ZXW S2G C32 C33 112.175 3.00 +ZXW S2G C32 H10 108.802 3.00 +ZXW S2G C32 H11 108.802 3.00 +ZXW C33 C32 H10 109.395 1.50 +ZXW C33 C32 H11 109.395 1.50 +ZXW H10 C32 H11 108.424 3.00 +ZXW C32 C33 O35 121.086 1.50 +ZXW C32 C33 N34 115.981 1.50 +ZXW O35 C33 N34 122.933 1.64 +ZXW C33 N34 CB 122.965 3.00 +ZXW C33 N34 H12 118.760 3.00 +ZXW CB N34 H12 118.275 3.00 +ZXW "C5'" "O5'" PA 116.362 1.50 +ZXW "O5'" "C5'" "C4'" 109.454 1.61 +ZXW "O5'" "C5'" H13 109.882 1.50 +ZXW "O5'" "C5'" H14 109.882 1.50 +ZXW "C4'" "C5'" H13 109.589 1.50 +ZXW "C4'" "C5'" H14 109.589 1.50 +ZXW H13 "C5'" H14 108.471 1.50 +ZXW "O4'" "C4'" "C5'" 109.154 1.50 +ZXW "O4'" "C4'" "C3'" 105.318 1.50 +ZXW "O4'" "C4'" H15 109.120 1.50 +ZXW "C5'" "C4'" "C3'" 115.288 1.50 +ZXW "C5'" "C4'" H15 108.351 1.59 +ZXW "C3'" "C4'" H15 109.322 2.54 +ZXW "C1'" "O4'" "C4'" 109.502 2.85 +ZXW "O4'" "C1'" N9 108.577 1.50 +ZXW "O4'" "C1'" "C2'" 106.114 1.65 +ZXW "O4'" "C1'" H16 109.833 2.53 +ZXW N9 "C1'" "C2'" 113.380 2.77 +ZXW N9 "C1'" H16 109.411 1.50 +ZXW "C2'" "C1'" H16 109.222 1.50 +ZXW "C1'" "C2'" "C3'" 101.406 1.50 +ZXW "C1'" "C2'" "O2'" 110.814 3.00 +ZXW "C1'" "C2'" H17 110.342 1.91 +ZXW "C3'" "C2'" "O2'" 112.677 3.00 +ZXW "C3'" "C2'" H17 110.788 1.91 +ZXW "O2'" "C2'" H17 110.904 1.50 +ZXW "C2'" "O2'" H18 109.217 3.00 +ZXW "C4'" "C3'" "C2'" 102.593 1.50 +ZXW "C4'" "C3'" "O3'" 110.713 3.00 +ZXW "C4'" "C3'" H19 110.577 3.00 +ZXW "C2'" "C3'" "O3'" 111.671 3.00 +ZXW "C2'" "C3'" H19 110.454 1.85 +ZXW "O3'" "C3'" H19 110.541 2.08 +ZXW "C3'" "O3'" H20 109.389 3.00 +ZXW C4 N9 C8 105.958 1.50 +ZXW C4 N9 "C1'" 126.969 2.94 +ZXW C8 N9 "C1'" 127.072 3.00 +ZXW N7 C8 N9 113.692 1.50 +ZXW N7 C8 H21 123.359 1.50 +ZXW N9 C8 H21 122.949 1.50 +ZXW C5 N7 C8 103.906 1.50 +ZXW C6 C5 C4 117.356 1.50 +ZXW C6 C5 N7 131.998 1.50 +ZXW C4 C5 N7 110.646 1.50 +ZXW N1 C6 N6 118.852 1.50 +ZXW N1 C6 C5 117.375 1.50 +ZXW N6 C6 C5 123.773 1.50 +ZXW C6 N6 H22 119.818 3.00 +ZXW C6 N6 H23 119.818 3.00 +ZXW H22 N6 H23 120.363 3.00 +ZXW C2 N1 C6 118.603 1.50 +ZXW N1 C2 N3 129.210 1.50 +ZXW N1 C2 H24 115.363 1.50 +ZXW N3 C2 H24 115.427 1.50 +ZXW C2 N3 C4 111.101 1.50 +ZXW N3 C4 C5 126.355 1.50 +ZXW N3 C4 N9 127.848 1.50 +ZXW C5 C4 N9 105.797 1.50 +ZXW O C CA 117.156 1.94 +ZXW O C OXT 125.689 1.50 +ZXW CA C OXT 117.156 1.94 loop_ _chem_comp_tor.comp_id @@ -283,40 +355,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZXW sp3_sp3_82 CB CA N H 180.000 10.0 3 -ZXW sp3_sp3_66 PB O3B PG O1G 60.000 10.0 3 -ZXW sp3_sp3_68 O3B PG S2G C32 60.000 10.0 3 -ZXW sp3_sp3_70 C33 C32 S2G PG 180.000 10.0 3 -ZXW sp2_sp3_8 O35 C33 C32 S2G 120.000 10.0 6 -ZXW sp2_sp2_5 C32 C33 N34 CB 180.000 5.0 2 -ZXW sp3_sp3_25 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -ZXW sp3_sp3_73 N CA CB N34 180.000 10.0 3 -ZXW sp2_sp3_19 O C CA CB 0.000 10.0 6 -ZXW sp3_sp3_28 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -ZXW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -ZXW sp3_sp3_44 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -ZXW sp3_sp3_5 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 -ZXW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -ZXW sp2_sp3_1 C4 N9 "C1'" "O4'" 150.000 10.0 6 -ZXW sp3_sp3_52 "C1'" "C2'" "O2'" H18 180.000 10.0 3 -ZXW sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -ZXW sp3_sp3_55 "C4'" "C3'" "O3'" H20 180.000 10.0 3 -ZXW const_25 N7 C8 N9 C4 0.000 10.0 2 -ZXW const_15 N3 C4 N9 C8 180.000 10.0 2 -ZXW const_23 N9 C8 N7 C5 0.000 10.0 2 -ZXW sp2_sp3_14 C33 N34 CB CA 120.000 10.0 6 -ZXW const_22 C6 C5 N7 C8 180.000 10.0 2 -ZXW const_sp2_sp2_2 C4 C5 C6 N6 180.000 5.0 2 -ZXW const_17 N3 C4 C5 C6 0.000 10.0 2 -ZXW sp2_sp2_3 N1 C6 N6 H22 0.000 5.0 2 -ZXW const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2 -ZXW const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2 -ZXW const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2 -ZXW const_11 C5 C4 N3 C2 0.000 10.0 2 -ZXW sp3_sp3_39 "C5'" "O5'" PA O2A 60.000 10.0 3 -ZXW sp3_sp3_51 PB O3A PA O2A 60.000 10.0 3 -ZXW sp3_sp3_58 PA O3A PB O3B 180.000 10.0 3 -ZXW sp3_sp3_62 PG O3B PB O3A -60.000 10.0 3 +ZXW sp3_sp3_1 CB CA N H 180.000 10.0 3 +ZXW sp3_sp3_2 PB O3B PG O1G 60.000 10.0 3 +ZXW sp3_sp3_3 O3B PG S2G C32 60.000 10.0 3 +ZXW sp3_sp3_4 C33 C32 S2G PG 180.000 10.0 3 +ZXW sp2_sp3_1 O35 C33 C32 S2G 120.000 20.0 6 +ZXW sp2_sp2_1 C32 C33 N34 CB 180.000 5.0 2 +ZXW sp3_sp3_5 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +ZXW sp3_sp3_6 N CA CB N34 180.000 10.0 3 +ZXW sp2_sp3_2 O C CA CB 0.000 20.0 6 +ZXW sp3_sp3_7 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +ZXW sp3_sp3_8 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +ZXW sp3_sp3_9 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +ZXW sp3_sp3_10 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 +ZXW sp3_sp3_11 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +ZXW sp2_sp3_3 C4 N9 "C1'" "O4'" 150.000 20.0 6 +ZXW sp3_sp3_12 "C1'" "C2'" "O2'" H18 180.000 10.0 3 +ZXW sp3_sp3_13 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ZXW sp3_sp3_14 "C4'" "C3'" "O3'" H20 180.000 10.0 3 +ZXW const_0 N7 C8 N9 C4 0.000 0.0 1 +ZXW const_1 N3 C4 N9 C8 180.000 0.0 1 +ZXW const_2 N9 C8 N7 C5 0.000 0.0 1 +ZXW sp2_sp3_4 C33 N34 CB CA 120.000 20.0 6 +ZXW const_3 C6 C5 N7 C8 180.000 0.0 1 +ZXW const_4 C4 C5 C6 N6 180.000 0.0 1 +ZXW const_5 N3 C4 C5 C6 0.000 0.0 1 +ZXW sp2_sp2_2 N1 C6 N6 H22 0.000 5.0 2 +ZXW const_6 N6 C6 N1 C2 180.000 0.0 1 +ZXW const_7 N3 C2 N1 C6 0.000 0.0 1 +ZXW const_8 N1 C2 N3 C4 0.000 0.0 1 +ZXW const_9 C5 C4 N3 C2 0.000 0.0 1 +ZXW sp3_sp3_15 "C5'" "O5'" PA O2A 60.000 10.0 3 +ZXW sp3_sp3_16 PB O3A PA O2A 60.000 10.0 3 +ZXW sp3_sp3_17 PA O3A PB O3B 180.000 10.0 3 +ZXW sp3_sp3_18 PG O3B PB O3A -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -341,34 +413,62 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ZXW plan-1 "C1'" 0.020 -ZXW plan-1 C2 0.020 ZXW plan-1 C4 0.020 ZXW plan-1 C5 0.020 ZXW plan-1 C6 0.020 ZXW plan-1 C8 0.020 ZXW plan-1 H21 0.020 -ZXW plan-1 H24 0.020 -ZXW plan-1 N1 0.020 ZXW plan-1 N3 0.020 -ZXW plan-1 N6 0.020 ZXW plan-1 N7 0.020 ZXW plan-1 N9 0.020 -ZXW plan-2 C32 0.020 -ZXW plan-2 C33 0.020 -ZXW plan-2 N34 0.020 -ZXW plan-2 O35 0.020 +ZXW plan-2 C2 0.020 +ZXW plan-2 C4 0.020 +ZXW plan-2 C5 0.020 +ZXW plan-2 C6 0.020 +ZXW plan-2 H24 0.020 +ZXW plan-2 N1 0.020 +ZXW plan-2 N3 0.020 +ZXW plan-2 N6 0.020 +ZXW plan-2 N7 0.020 +ZXW plan-2 N9 0.020 +ZXW plan-3 C32 0.020 ZXW plan-3 C33 0.020 -ZXW plan-3 CB 0.020 -ZXW plan-3 H12 0.020 ZXW plan-3 N34 0.020 -ZXW plan-4 C6 0.020 -ZXW plan-4 H22 0.020 -ZXW plan-4 H23 0.020 -ZXW plan-4 N6 0.020 -ZXW plan-5 C 0.020 -ZXW plan-5 CA 0.020 -ZXW plan-5 H25 0.020 -ZXW plan-5 O 0.020 +ZXW plan-3 O35 0.020 +ZXW plan-4 C33 0.020 +ZXW plan-4 CB 0.020 +ZXW plan-4 H12 0.020 +ZXW plan-4 N34 0.020 +ZXW plan-5 C6 0.020 +ZXW plan-5 H22 0.020 +ZXW plan-5 H23 0.020 +ZXW plan-5 N6 0.020 +ZXW plan-6 C 0.020 +ZXW plan-6 CA 0.020 +ZXW plan-6 O 0.020 +ZXW plan-6 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 +ZXW ring-1 C4' NO +ZXW ring-1 O4' NO +ZXW ring-1 C1' NO +ZXW ring-1 C2' NO +ZXW ring-1 C3' NO +ZXW ring-2 N9 YES +ZXW ring-2 C8 YES +ZXW ring-2 N7 YES +ZXW ring-2 C5 YES +ZXW ring-2 C4 YES +ZXW ring-3 C5 YES +ZXW ring-3 C6 YES +ZXW ring-3 N1 YES +ZXW ring-3 C2 YES +ZXW ring-3 N3 YES +ZXW ring-3 C4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -376,20 +476,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZXW SMILES ACDLabs 12.01 NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O -ZXW InChI InChI 1.03 InChI=1S/C15H24N7O14P3S/c16-7(2-23)1-18-9(24)4-40-39(31,32)36-38(29,30)35-37(27,28)33-3-8-11(25)12(26)15(34-8)22-6-21-10-13(17)19-5-20-14(10)22/h2,5-8,11-12,15,25-26H,1,3-4,16H2,(H,18,24)(H,27,28)(H,29,30)(H,31,32)(H2,17,19,20)/t7-,8+,11+,12+,15+/m0/s1 -ZXW InChIKey InChI 1.03 LDUAGFDAGQTXOA-SBZSCLMQSA-N -ZXW SMILES_CANONICAL CACTVS 3.385 N[C@@H](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O -ZXW SMILES CACTVS 3.385 N[CH](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O -ZXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NC[C@@H](C=O)N)O)O)N -ZXW SMILES "OpenEye OEToolkits" 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NCC(C=O)N)O)O)N +ZXW SMILES ACDLabs 12.01 "NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O" +ZXW InChI InChI 1.06 "InChI=1S/C15H24N7O15P3S/c16-6(15(26)27)1-18-8(23)3-41-40(32,33)37-39(30,31)36-38(28,29)34-2-7-10(24)11(25)14(35-7)22-5-21-9-12(17)19-4-20-13(9)22/h4-7,10-11,14,24-25H,1-3,16H2,(H,18,23)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,17,19,20)/t6-,7+,10+,11+,14+/m0/s1" +ZXW InChIKey InChI 1.06 XOFIPCWNRZKVRI-LTOLZBHSSA-N +ZXW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O" +ZXW SMILES CACTVS 3.385 "N[CH](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O" +ZXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NC[C@@H](C(=O)O)N)O)O)N" +ZXW SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NCC(C(=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 -ZXW acedrg 243 "dictionary generator" -ZXW acedrg_database 11 "data source" -ZXW rdkit 2017.03.2 "Chemoinformatics tool" -ZXW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZXW acedrg 314 "dictionary generator" +ZXW acedrg_database 12 "data source" +ZXW rdkit 2023.03.3 "Chemoinformatics tool" +ZXW servalcat 0.4.102 'optimization tool' From b9eba0f4807840be6645eb50503818dbc38a183b Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Wed, 9 Apr 2025 19:38:24 +0900 Subject: [PATCH 2/2] 7YO and others corrected using Acedrg 317 reflecting new changes in CCD obsolete: ONO updated: 2MA CFX X92 --- 2/2MA.cif | 470 ++++++++++++++++++-------------- 2/2UC.cif | 16 +- 7/7YO.cif | 142 +++++----- a/AS1.cif | 17 +- c/CFX.cif | 600 ++++++++++++++++++++++------------------ g/GXB.cif | 426 ++++++++++++++--------------- list/mon_lib_list.cif | 1 - o/ONO.cif | 442 ------------------------------ p/PX1.cif | 482 +++++++++++++++++---------------- p/PXA.cif | 450 +++++++++++++++--------------- p/PXF.cif | 472 ++++++++++++++++---------------- p/PXZ.cif | 476 ++++++++++++++++---------------- x/X92.cif | 616 ++++++++++++++++++++++++------------------ 13 files changed, 2197 insertions(+), 2413 deletions(-) delete mode 100644 o/ONO.cif diff --git a/2/2MA.cif b/2/2MA.cif index 4eba814bda..6aa1c88586 100644 --- a/2/2MA.cif +++ b/2/2MA.cif @@ -13,101 +13,145 @@ data_comp_2MA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2MA P P P 0 4.648 225.780 8.451 -2MA OP1 O O 0 3.812 226.885 7.834 -2MA OP2 O OP -1 4.972 224.669 7.470 -2MA OP3 O OP -1 4.071 225.264 9.756 -2MA "O5'" O O2 0 6.062 226.458 8.833 -2MA "C5'" C CH2 0 7.097 225.629 9.419 -2MA "C4'" C CH1 0 8.326 226.465 9.684 -2MA "O4'" O O2 0 8.791 227.033 8.431 -2MA "C3'" C CH1 0 8.138 227.644 10.655 -2MA "O3'" O OH1 0 9.216 227.715 11.581 -2MA "C2'" C CH1 0 8.089 228.861 9.725 -2MA "O2'" O OH1 0 8.568 230.049 10.319 -2MA "C1'" C CH1 0 9.029 228.409 8.596 -2MA N9 N NR5 0 8.787 229.074 7.309 -2MA C8 C CR15 0 7.630 229.011 6.578 -2MA N7 N NRD5 0 7.690 229.704 5.461 -2MA C5 C CR56 0 8.962 230.252 5.460 -2MA C6 C CR6 0 9.622 231.092 4.528 -2MA N6 N NH1 0 9.138 231.561 3.440 -2MA N1 N NR16 0 10.923 231.453 4.809 -2MA C2 C CR6 0 11.555 231.039 5.957 -2MA CM2 C CH3 0 12.968 231.448 6.230 -2MA N3 N NRD6 0 10.911 230.238 6.887 -2MA C4 C CR56 0 9.637 229.864 6.596 -2MA "H5'" H H 0 7.325 224.891 8.801 -2MA "H5''" H H 0 6.773 225.238 10.268 -2MA "H4'" H H 0 9.023 225.870 10.035 -2MA "H3'" H H 0 7.278 227.549 11.140 -2MA "HO3'" H H 0 9.053 228.332 12.141 -2MA "H2'" H H 0 7.167 228.998 9.383 -2MA "HO2'" H H 0 8.501 230.685 9.761 -2MA "H1'" H H 0 9.972 228.568 8.860 -2MA H8 H H 0 6.844 228.503 6.864 -2MA HN6 H H 0 9.542 231.274 2.737 -2MA HN1 H H 0 11.363 231.962 4.236 -2MA HM21 H H 0 13.255 231.085 7.081 -2MA HM22 H H 0 13.026 232.415 6.257 -2MA HM23 H H 0 13.544 231.112 5.527 +2MA P P P P 0 5.696 1.170 1.421 +2MA OP1 O1P O O 0 5.268 2.562 0.977 +2MA OP2 O2P O OP -1 6.701 0.533 0.471 +2MA OP3 O3P O OP -1 6.171 1.147 2.865 +2MA "O5'" O5' O O2 0 4.363 0.247 1.388 +2MA "C5'" C5' C CH2 0 3.638 0.000 0.162 +2MA "C4'" C4' C CH1 0 2.498 -0.953 0.437 +2MA "O4'" O4' O O2 0 1.480 -0.269 1.197 +2MA "C3'" C3' C CH1 0 1.764 -1.500 -0.794 +2MA "O3'" O3' O OH1 0 2.447 -2.653 -1.275 +2MA "C2'" C2' C CH1 0 0.362 -1.805 -0.245 +2MA "O2'" O2' O OH1 0 0.261 -3.094 0.330 +2MA "C1'" C1' C CH1 0 0.179 -0.708 0.812 +2MA N9 N9 N NR5 0 -0.598 0.438 0.331 +2MA C8 C8 C CR15 0 -0.158 1.647 -0.148 +2MA N7 N7 N NRD5 0 -1.124 2.461 -0.500 +2MA C5 C5 C CR56 0 -2.280 1.738 -0.240 +2MA C6 C6 C CR6 0 -3.646 2.043 -0.399 +2MA N6 N6 N NH2 0 -4.086 3.207 -0.882 +2MA N1 N1 N NRD6 0 -4.558 1.104 -0.046 +2MA C2 C2 C CR6 0 -4.149 -0.074 0.439 +2MA CM2 CM2 C CH3 0 -5.199 -1.072 0.814 +2MA N3 N3 N NRD6 0 -2.876 -0.432 0.621 +2MA C4 C4 C CR56 0 -1.971 0.493 0.272 +2MA "H5'" H5' H H 0 4.249 -0.391 -0.515 +2MA "H5''" H5'' H H 0 3.279 0.852 -0.194 +2MA "H4'" H4' H H 0 2.851 -1.709 0.974 +2MA "H3'" H3' H H 0 1.706 -0.818 -1.514 +2MA "HO3'" HO3' H H 0 2.127 -2.900 -2.013 +2MA "H2'" H2' H H 0 -0.314 -1.694 -0.962 +2MA "HO2'" HO2' H H 0 -0.543 -3.287 0.487 +2MA "H1'" H1' H H 0 -0.285 -1.105 1.624 +2MA H8 H8 H H 0 0.755 1.872 -0.214 +2MA H62 H62 H H 0 -4.950 3.356 -0.965 +2MA H61 H61 H H 0 -3.510 3.831 -1.119 +2MA HM21 HM21 H H 0 -4.855 -1.970 0.685 +2MA HM22 HM22 H H 0 -5.982 -0.946 0.256 +2MA HM23 HM23 H H 0 -5.443 -0.951 1.744 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2MA P P(OC)(O)3 +2MA OP1 O(PO3) +2MA OP2 O(PO3) +2MA OP3 O(PO3) +2MA "O5'" O(CC[5]HH)(PO3) +2MA "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +2MA "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +2MA "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +2MA "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +2MA "O3'" O(C[5]C[5]2H)(H) +2MA "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>} +2MA "O2'" O(C[5]C[5]2H)(H) +2MA "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>} +2MA 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>} +2MA 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>} +2MA 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>} +2MA 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>} +2MA C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +2MA N6 N(C[6a]C[5a,6a]N[6a])(H)2 +2MA N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C){1|C<3>,1|N<2>} +2MA C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CH3){1|C<3>,2|N<3>} +2MA CM2 C(C[6a]N[6a]2)(H)3 +2MA 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>} +2MA C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<2>,2|C<4>,2|H<1>} +2MA "H5'" H(CC[5]HO) +2MA "H5''" H(CC[5]HO) +2MA "H4'" H(C[5]C[5]O[5]C) +2MA "H3'" H(C[5]C[5]2O) +2MA "HO3'" H(OC[5]) +2MA "H2'" H(C[5]C[5]2O) +2MA "HO2'" H(OC[5]) +2MA "H1'" H(C[5]N[5a]C[5]O[5]) +2MA H8 H(C[5a]N[5a]2) +2MA H62 H(NC[6a]H) +2MA H61 H(NC[6a]H) +2MA HM21 H(CC[6a]HH) +2MA HM22 H(CC[6a]HH) +2MA HM23 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 -2MA P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -2MA P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -2MA P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -2MA P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -2MA "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +2MA P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +2MA P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +2MA P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +2MA P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +2MA "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 2MA "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -2MA "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -2MA "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 -2MA "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +2MA "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +2MA "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +2MA "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 2MA "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -2MA "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -2MA "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -2MA "C2'" "C1'" SINGLE n 1.539 0.0100 1.539 0.0100 -2MA "C1'" N9 SINGLE n 1.468 0.0100 1.468 0.0100 -2MA N9 C8 SINGLE y 1.369 0.0100 1.369 0.0100 -2MA N9 C4 SINGLE y 1.364 0.0100 1.364 0.0100 -2MA C8 N7 DOUBLE y 1.313 0.0100 1.313 0.0100 -2MA N7 C5 SINGLE y 1.384 0.0100 1.384 0.0100 -2MA C5 C6 SINGLE n 1.410 0.0200 1.410 0.0200 -2MA C5 C4 DOUBLE y 1.379 0.0109 1.379 0.0109 -2MA C6 N6 DOUBLE n 1.278 0.0146 1.278 0.0146 -2MA C6 N1 SINGLE n 1.364 0.0145 1.364 0.0145 -2MA N1 C2 SINGLE n 1.350 0.0190 1.350 0.0190 -2MA C2 CM2 SINGLE n 1.495 0.0121 1.495 0.0121 -2MA C2 N3 DOUBLE n 1.366 0.0200 1.366 0.0200 -2MA N3 C4 SINGLE n 1.358 0.0100 1.358 0.0100 -2MA "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -2MA "C5'" "H5''" SINGLE n 1.089 0.0100 0.989 0.0200 -2MA "C4'" "H4'" SINGLE n 1.089 0.0100 0.981 0.0200 -2MA "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -2MA "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -2MA "C2'" "H2'" SINGLE n 1.089 0.0100 0.994 0.0200 -2MA "O2'" "HO2'" SINGLE n 0.970 0.0120 0.849 0.0200 -2MA "C1'" "H1'" SINGLE n 1.089 0.0100 0.992 0.0200 -2MA C8 H8 SINGLE n 1.082 0.0130 0.979 0.0200 -2MA N6 HN6 SINGLE n 1.016 0.0100 0.860 0.0100 -2MA N1 HN1 SINGLE n 1.016 0.0100 0.882 0.0200 -2MA CM2 HM21 SINGLE n 1.089 0.0100 0.969 0.0158 -2MA CM2 HM22 SINGLE n 1.089 0.0100 0.969 0.0158 -2MA CM2 HM23 SINGLE n 1.089 0.0100 0.969 0.0158 +2MA "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +2MA "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +2MA "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +2MA "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +2MA N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +2MA N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100 +2MA C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +2MA N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +2MA C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100 +2MA C5 C4 DOUBLE y 1.383 0.0118 1.383 0.0118 +2MA C6 N6 SINGLE n 1.333 0.0108 1.333 0.0108 +2MA C6 N1 DOUBLE y 1.354 0.0100 1.354 0.0100 +2MA N1 C2 SINGLE y 1.336 0.0124 1.336 0.0124 +2MA C2 CM2 SINGLE n 1.496 0.0100 1.496 0.0100 +2MA C2 N3 DOUBLE y 1.334 0.0159 1.334 0.0159 +2MA N3 C4 SINGLE y 1.342 0.0106 1.342 0.0106 +2MA "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +2MA "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +2MA "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +2MA "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +2MA "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +2MA "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +2MA "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +2MA "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +2MA C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +2MA N6 H62 SINGLE n 1.013 0.0120 0.880 0.0200 +2MA N6 H61 SINGLE n 1.013 0.0120 0.880 0.0200 +2MA CM2 HM21 SINGLE n 1.092 0.0100 0.969 0.0178 +2MA CM2 HM22 SINGLE n 1.092 0.0100 0.969 0.0178 +2MA CM2 HM23 SINGLE n 1.092 0.0100 0.969 0.0178 loop_ _chem_comp_angle.comp_id @@ -116,76 +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 -2MA OP1 P OP2 112.864 1.69 -2MA OP1 P OP3 112.864 1.69 -2MA OP1 P "O5'" 105.808 2.07 -2MA OP2 P OP3 112.864 1.69 -2MA OP2 P "O5'" 105.808 2.07 -2MA OP3 P "O5'" 105.808 2.07 -2MA P "O5'" "C5'" 118.783 1.50 -2MA "O5'" "C5'" "C4'" 109.342 1.50 -2MA "O5'" "C5'" "H5'" 109.845 1.50 -2MA "O5'" "C5'" "H5''" 109.845 1.50 -2MA "C4'" "C5'" "H5'" 109.624 1.50 -2MA "C4'" "C5'" "H5''" 109.624 1.50 -2MA "H5'" "C5'" "H5''" 108.472 1.50 -2MA "C5'" "C4'" "O4'" 109.123 1.50 -2MA "C5'" "C4'" "C3'" 116.008 1.52 -2MA "C5'" "C4'" "H4'" 108.268 1.50 -2MA "O4'" "C4'" "C3'" 105.388 1.50 -2MA "O4'" "C4'" "H4'" 108.947 1.50 -2MA "C3'" "C4'" "H4'" 109.363 1.86 -2MA "C4'" "O4'" "C1'" 109.426 1.50 -2MA "C4'" "C3'" "O3'" 111.281 2.46 -2MA "C4'" "C3'" "C2'" 102.602 1.50 -2MA "C4'" "C3'" "H3'" 110.452 2.54 -2MA "O3'" "C3'" "C2'" 111.581 2.83 -2MA "O3'" "C3'" "H3'" 110.380 1.67 -2MA "C2'" "C3'" "H3'" 110.504 1.75 -2MA "C3'" "O3'" "HO3'" 108.744 3.00 -2MA "C3'" "C2'" "O2'" 112.782 2.45 -2MA "C3'" "C2'" "C1'" 101.779 1.50 -2MA "C3'" "C2'" "H2'" 110.596 1.51 -2MA "O2'" "C2'" "C1'" 110.620 3.00 -2MA "O2'" "C2'" "H2'" 110.448 1.97 -2MA "C1'" "C2'" "H2'" 110.803 1.50 -2MA "C2'" "O2'" "HO2'" 109.103 2.13 -2MA "O4'" "C1'" "C2'" 106.588 1.50 -2MA "O4'" "C1'" N9 107.830 1.50 -2MA "O4'" "C1'" "H1'" 110.469 1.59 -2MA "C2'" "C1'" N9 113.810 1.50 -2MA "C2'" "C1'" "H1'" 109.847 1.50 -2MA N9 "C1'" "H1'" 108.233 1.86 -2MA "C1'" N9 C8 125.615 2.25 -2MA "C1'" N9 C4 127.393 3.00 -2MA C8 N9 C4 106.992 1.50 -2MA N9 C8 N7 112.621 1.50 -2MA N9 C8 H8 123.218 1.50 -2MA N7 C8 H8 124.162 1.50 -2MA C8 N7 C5 103.718 1.50 -2MA N7 C5 C6 130.571 1.50 -2MA N7 C5 C4 109.368 1.50 -2MA C6 C5 C4 120.062 1.50 -2MA C5 C6 N6 127.135 1.50 -2MA C5 C6 N1 117.735 2.30 -2MA N6 C6 N1 115.130 3.00 -2MA C6 N6 HN6 113.232 3.00 -2MA C6 N1 C2 119.896 2.15 -2MA C6 N1 HN1 119.742 2.43 -2MA C2 N1 HN1 120.362 2.28 -2MA N1 C2 CM2 121.235 2.52 -2MA N1 C2 N3 119.976 2.48 -2MA CM2 C2 N3 118.789 2.80 -2MA C2 CM2 HM21 109.612 1.50 -2MA C2 CM2 HM22 109.612 1.50 -2MA C2 CM2 HM23 109.612 1.50 -2MA HM21 CM2 HM22 109.406 1.50 -2MA HM21 CM2 HM23 109.406 1.50 -2MA HM22 CM2 HM23 109.406 1.50 -2MA C2 N3 C4 117.353 1.50 -2MA N9 C4 C5 107.302 1.96 -2MA N9 C4 N3 127.720 1.50 -2MA C5 C4 N3 124.978 1.50 +2MA OP1 P OP2 112.951 3.00 +2MA OP1 P OP3 112.951 3.00 +2MA OP1 P "O5'" 105.989 3.00 +2MA OP2 P OP3 112.951 3.00 +2MA OP2 P "O5'" 105.989 3.00 +2MA OP3 P "O5'" 105.989 3.00 +2MA P "O5'" "C5'" 120.200 3.00 +2MA "O5'" "C5'" "C4'" 109.454 1.61 +2MA "O5'" "C5'" "H5'" 109.882 1.50 +2MA "O5'" "C5'" "H5''" 109.882 1.50 +2MA "C4'" "C5'" "H5'" 109.589 1.50 +2MA "C4'" "C5'" "H5''" 109.589 1.50 +2MA "H5'" "C5'" "H5''" 108.471 1.50 +2MA "C5'" "C4'" "O4'" 109.154 1.50 +2MA "C5'" "C4'" "C3'" 115.288 1.50 +2MA "C5'" "C4'" "H4'" 108.351 1.59 +2MA "O4'" "C4'" "C3'" 105.318 1.50 +2MA "O4'" "C4'" "H4'" 109.120 1.50 +2MA "C3'" "C4'" "H4'" 109.322 2.54 +2MA "C4'" "O4'" "C1'" 109.502 2.85 +2MA "C4'" "C3'" "O3'" 110.713 3.00 +2MA "C4'" "C3'" "C2'" 102.593 1.50 +2MA "C4'" "C3'" "H3'" 110.577 3.00 +2MA "O3'" "C3'" "C2'" 111.671 3.00 +2MA "O3'" "C3'" "H3'" 110.541 2.08 +2MA "C2'" "C3'" "H3'" 110.454 1.85 +2MA "C3'" "O3'" "HO3'" 109.389 3.00 +2MA "C3'" "C2'" "O2'" 112.677 3.00 +2MA "C3'" "C2'" "C1'" 101.406 1.50 +2MA "C3'" "C2'" "H2'" 110.788 1.91 +2MA "O2'" "C2'" "C1'" 110.814 3.00 +2MA "O2'" "C2'" "H2'" 110.904 1.50 +2MA "C1'" "C2'" "H2'" 110.342 1.91 +2MA "C2'" "O2'" "HO2'" 109.217 3.00 +2MA "O4'" "C1'" "C2'" 106.114 1.65 +2MA "O4'" "C1'" N9 108.577 1.50 +2MA "O4'" "C1'" "H1'" 109.833 2.53 +2MA "C2'" "C1'" N9 113.380 2.77 +2MA "C2'" "C1'" "H1'" 109.222 1.50 +2MA N9 "C1'" "H1'" 109.411 1.50 +2MA "C1'" N9 C8 127.072 3.00 +2MA "C1'" N9 C4 126.969 2.94 +2MA C8 N9 C4 105.958 1.50 +2MA N9 C8 N7 113.692 1.50 +2MA N9 C8 H8 122.949 1.50 +2MA N7 C8 H8 123.359 1.50 +2MA C8 N7 C5 103.906 1.50 +2MA N7 C5 C6 132.136 1.50 +2MA N7 C5 C4 110.646 1.50 +2MA C6 C5 C4 117.218 1.50 +2MA C5 C6 N6 123.379 1.50 +2MA C5 C6 N1 118.236 1.50 +2MA N6 C6 N1 118.385 1.50 +2MA C6 N6 H62 119.818 3.00 +2MA C6 N6 H61 119.818 3.00 +2MA H62 N6 H61 120.363 3.00 +2MA C6 N1 C2 118.420 2.37 +2MA N1 C2 CM2 117.727 1.50 +2MA N1 C2 N3 125.148 1.50 +2MA CM2 C2 N3 117.125 1.50 +2MA C2 CM2 HM21 109.470 1.50 +2MA C2 CM2 HM22 109.470 1.50 +2MA C2 CM2 HM23 109.470 1.50 +2MA HM21 CM2 HM22 109.432 2.61 +2MA HM21 CM2 HM23 109.432 2.61 +2MA HM22 CM2 HM23 109.432 2.61 +2MA C2 N3 C4 115.914 2.54 +2MA N9 C4 C5 105.797 1.50 +2MA N9 C4 N3 129.139 2.27 +2MA C5 C4 N3 125.064 1.50 loop_ _chem_comp_tor.comp_id @@ -197,35 +241,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2MA C2e-chi "O4'" "C1'" N9 C4 210.000 10.000 6 -2MA C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -2MA C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -2MA C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -2MA C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -2MA C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -2MA C3e-chi "O4'" "C1'" N9 C4 210.000 10.000 6 -2MA C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -2MA C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -2MA C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -2MA C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -2MA C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -2MA alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -2MA beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -2MA epsi "C4'" "C3'" "O3'" "HO3'" 180.000 10.00 3 -2MA gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -2MA sp3_sp3_52 "C3'" "C2'" "O2'" "HO2'" 180.000 10.00 3 -2MA const_sp2_sp2_2 N7 C8 N9 "C1'" 180.000 5.0 2 -2MA const_14 C5 C4 N9 "C1'" 180.000 10.0 2 -2MA const_sp2_sp2_5 N9 C8 N7 C5 0.000 5.0 2 -2MA const_sp2_sp2_8 C6 C5 N7 C8 180.000 5.0 2 -2MA sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2 -2MA const_sp2_sp2_9 N9 C4 C5 N7 0.000 5.0 2 -2MA sp2_sp2_17 C5 C6 N6 HN6 180.000 5.0 2 -2MA sp2_sp2_7 N6 C6 N1 C2 180.000 5.0 2 -2MA sp2_sp2_11 CM2 C2 N1 C6 180.000 5.0 2 -2MA sp2_sp3_7 N1 C2 CM2 HM21 150.000 10.0 6 -2MA sp2_sp2_14 CM2 C2 N3 C4 180.000 5.0 2 -2MA sp2_sp2_16 N9 C4 N3 C2 180.000 5.0 2 +2MA sp3_sp3_1 "C5'" "O5'" P OP1 60.000 10.0 3 +2MA sp3_sp3_2 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +2MA sp3_sp3_3 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +2MA sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +2MA const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +2MA const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +2MA const_2 N9 C8 N7 C5 0.000 0.0 1 +2MA const_3 C6 C5 N7 C8 180.000 0.0 1 +2MA const_4 N7 C5 C6 N6 0.000 0.0 1 +2MA const_5 N9 C4 C5 N7 0.000 0.0 1 +2MA sp2_sp2_1 C5 C6 N6 H62 180.000 5.0 2 +2MA const_6 N6 C6 N1 C2 180.000 0.0 1 +2MA const_7 CM2 C2 N1 C6 180.000 0.0 1 +2MA sp2_sp3_2 N1 C2 CM2 HM21 150.000 20.0 6 +2MA const_8 CM2 C2 N3 C4 180.000 0.0 1 +2MA const_9 N9 C4 N3 C2 180.000 0.0 1 +2MA sp3_sp3_4 "C4'" "C5'" "O5'" P 180.000 10.0 3 +2MA sp3_sp3_5 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +2MA sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +2MA sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +2MA sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +2MA sp3_sp3_9 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +2MA sp3_sp3_10 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -235,11 +273,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2MA chir_1 P "O5'" OP2 OP3 both -2MA chir_2 "C4'" "O4'" "C3'" "C5'" negative -2MA chir_3 "C3'" "O3'" "C4'" "C2'" positive -2MA chir_4 "C2'" "O2'" "C1'" "C3'" negative -2MA chir_5 "C1'" "O4'" N9 "C2'" negative +2MA chir_1 "C4'" "O4'" "C3'" "C5'" negative +2MA chir_2 "C3'" "O3'" "C4'" "C2'" positive +2MA chir_3 "C2'" "O2'" "C1'" "C3'" negative +2MA chir_4 "C1'" "O4'" N9 "C2'" negative +2MA chir_5 P "O5'" OP2 OP3 both loop_ _chem_comp_plane_atom.comp_id @@ -255,18 +293,42 @@ _chem_comp_plane_atom.dist_esd 2MA plan-1 N3 0.020 2MA plan-1 N7 0.020 2MA plan-1 N9 0.020 +2MA plan-2 C2 0.020 +2MA plan-2 C4 0.020 2MA plan-2 C5 0.020 2MA plan-2 C6 0.020 +2MA plan-2 CM2 0.020 2MA plan-2 N1 0.020 +2MA plan-2 N3 0.020 2MA plan-2 N6 0.020 -2MA plan-3 C2 0.020 +2MA plan-2 N7 0.020 +2MA plan-2 N9 0.020 2MA plan-3 C6 0.020 -2MA plan-3 HN1 0.020 -2MA plan-3 N1 0.020 -2MA plan-4 C2 0.020 -2MA plan-4 CM2 0.020 -2MA plan-4 N1 0.020 -2MA plan-4 N3 0.020 +2MA plan-3 H61 0.020 +2MA plan-3 H62 0.020 +2MA 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 +2MA ring-1 C4' NO +2MA ring-1 O4' NO +2MA ring-1 C3' NO +2MA ring-1 C2' NO +2MA ring-1 C1' NO +2MA ring-2 N9 YES +2MA ring-2 C8 YES +2MA ring-2 N7 YES +2MA ring-2 C5 YES +2MA ring-2 C4 YES +2MA ring-3 C5 YES +2MA ring-3 C6 YES +2MA ring-3 N1 YES +2MA ring-3 C2 YES +2MA ring-3 N3 YES +2MA ring-3 C4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -274,20 +336,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2MA SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c2N=C(NC1=[N@H])C)C(O)C3O -2MA SMILES_CANONICAL CACTVS 3.341 CC1=Nc2n(cnc2C(=N)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O -2MA SMILES CACTVS 3.341 CC1=Nc2n(cnc2C(=N)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O -2MA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=N)N1 -2MA SMILES "OpenEye OEToolkits" 1.5.0 CC1=Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C(=N)N1 -2MA InChI InChI 1.03 InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 -2MA InChIKey InChI 1.03 DEYSCYWEHGTTSA-IOSLPCCCSA-N +2MA SMILES ACDLabs 14.52 "O=P(O)(O)OCC1OC(n2cnc3c(N)nc(C)nc32)C(O)C1O" +2MA InChI InChI 1.06 "InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1" +2MA InChIKey InChI 1.06 DEYSCYWEHGTTSA-IOSLPCCCSA-N +2MA SMILES_CANONICAL CACTVS 3.385 "Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1" +2MA SMILES CACTVS 3.385 "Cc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1" +2MA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" +2MA SMILES "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2c(n1)n(cn2)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 -2MA acedrg 243 "dictionary generator" -2MA acedrg_database 11 "data source" -2MA rdkit 2017.03.2 "Chemoinformatics tool" -2MA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2MA acedrg 317 "dictionary generator" +2MA acedrg_database 12 "data source" +2MA rdkit 2023.03.3 "Chemoinformatics tool" +2MA servalcat 0.4.83 'optimization tool' diff --git a/2/2UC.cif b/2/2UC.cif index f3ef6bc524..074224c251 100644 --- a/2/2UC.cif +++ b/2/2UC.cif @@ -39,7 +39,7 @@ _chem_comp_atom.z 2UC H2 H2 H H 0 2.349 -2.869 0.935 2UC H3 H3 H H 0 -1.438 0.413 1.175 2UC H5 H5 H H 0 -5.098 0.225 0.072 -2UC H H H H 0 -4.083 -0.513 -0.769 +2UC H14 H14 H H 0 -4.083 -0.513 -0.769 2UC H6 H6 H H 0 -4.496 1.408 1.925 2UC H7 H7 H H 0 -3.041 1.483 2.362 2UC H8 H8 H H 0 3.782 -1.319 -0.029 @@ -72,7 +72,7 @@ _chem_comp_acedrg.atom_type 2UC H2 H(C[6a]C[6a]2) 2UC H3 H(NCC) 2UC H5 H(NCH) -2UC H H(NCH) +2UC H14 H(NCH) 2UC H6 H(NCH) 2UC H7 H(NCH) 2UC H8 H(C[6a]C[6a]2) @@ -111,7 +111,7 @@ _chem_comp_bond.value_dist_esd 2UC C6 H2 SINGLE n 1.085 0.0150 0.945 0.0125 2UC N1 H3 SINGLE n 1.013 0.0120 0.877 0.0184 2UC N2 H5 SINGLE n 1.013 0.0120 0.884 0.0200 -2UC N2 H SINGLE n 1.013 0.0120 0.884 0.0200 +2UC N2 H14 SINGLE n 1.013 0.0120 0.884 0.0200 2UC N3 H6 SINGLE n 1.013 0.0120 0.884 0.0200 2UC N3 H7 SINGLE n 1.013 0.0120 0.884 0.0200 2UC C4 H8 SINGLE n 1.085 0.0150 0.944 0.0143 @@ -144,8 +144,8 @@ _chem_comp_angle.value_angle_esd 2UC C1 C2 OXT 118.052 1.88 2UC O C2 OXT 123.881 1.50 2UC C10 N2 H5 119.775 3.00 -2UC C10 N2 H 119.775 3.00 -2UC H5 N2 H 120.450 3.00 +2UC C10 N2 H14 119.775 3.00 +2UC H5 N2 H14 120.450 3.00 2UC C10 N3 H6 119.775 3.00 2UC C10 N3 H7 119.775 3.00 2UC H6 N3 H7 120.450 3.00 @@ -224,7 +224,7 @@ _chem_comp_plane_atom.dist_esd 2UC plan-3 O 0.020 2UC plan-3 OXT 0.020 2UC plan-4 C10 0.020 -2UC plan-4 H 0.020 +2UC plan-4 H14 0.020 2UC plan-4 H5 0.020 2UC plan-4 N2 0.020 2UC plan-5 C10 0.020 @@ -267,7 +267,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2UC acedrg 314 "dictionary generator" +2UC acedrg 317 "dictionary generator" 2UC acedrg_database 12 "data source" 2UC rdkit 2023.03.3 "Chemoinformatics tool" -2UC servalcat 0.4.102 'optimization tool' +2UC servalcat 0.4.83 'optimization tool' diff --git a/7/7YO.cif b/7/7YO.cif index 7e8d034065..76daf92fc4 100644 --- a/7/7YO.cif +++ b/7/7YO.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7YO 7YO "(2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid" NON-POLYMER 16 9 . +7YO 7YO "(2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid" NON-POLYMER 15 9 . data_comp_7YO loop_ @@ -20,22 +20,21 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7YO C C15 C C 0 2.058 -0.160 -0.650 -7YO O O5 O O 0 1.924 0.088 -1.871 -7YO CA C16 C CH1 0 0.790 -0.285 0.200 -7YO N N8 N NT2 1 -0.252 -1.115 -0.508 -7YO CB C17 C CH2 0 0.133 1.082 0.497 -7YO CG C18 C CH2 0 -1.369 0.818 0.565 -7YO CD C19 C CR5 0 -1.537 -0.510 -0.122 -7YO O1 O6 O O 0 -2.597 -1.044 -0.347 -7YO OXT OXT O OC -1 3.147 -0.317 -0.051 -7YO HA HA H H 0 1.015 -0.725 1.055 -7YO H H H H 0 -0.185 -1.076 -1.416 -7YO H2 H2 H H 0 -0.246 -1.981 -0.223 -7YO HB2 HB2 H H 0 0.458 1.443 1.345 -7YO HB3 HB3 H H 0 0.337 1.726 -0.208 -7YO HG2 HG2 H H 0 -1.679 0.769 1.488 -7YO HG3 HG3 H H 0 -1.872 1.511 0.099 +7YO C C15 C C 0 1.928 0.212 0.547 +7YO O O5 O O 0 1.642 0.641 1.686 +7YO CA C16 C CH1 0 0.812 0.111 -0.481 +7YO N N8 N NH1 0 -0.127 1.212 -0.444 +7YO CB C17 C CH2 0 -0.096 -1.111 -0.253 +7YO CG C18 C CH2 0 -1.333 -0.541 0.428 +7YO CD C19 C CR5 0 -1.326 0.908 0.052 +7YO O1 O6 O O 0 -2.261 1.707 0.171 +7YO OXT OXT O OC -1 3.064 -0.148 0.175 +7YO HA HA H H 0 1.206 0.055 -1.386 +7YO H H H H 0 0.087 2.061 -0.742 +7YO HB2 HB2 H H 0 -0.331 -1.534 -1.105 +7YO HB3 HB3 H H 0 0.342 -1.776 0.318 +7YO HG2 HG2 H H 0 -2.147 -0.977 0.104 +7YO HG3 HG3 H H 0 -1.282 -0.645 1.400 loop_ _chem_comp_acedrg.comp_id @@ -43,16 +42,15 @@ _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type 7YO C C(C[5]C[5]N[5]H)(O)2 7YO O O(CC[5]O) -7YO CA C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|O<1>,2|H<1>} -7YO N N[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{4|H<1>} -7YO CB C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|O<1>,2|H<1>} -7YO CG C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,3|H<1>} -7YO CD C[5](C[5]C[5]HH)(N[5]C[5]HH)(O){1|C<3>,3|H<1>} +7YO CA C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>} +7YO N N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>} +7YO CB C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>} +7YO CG C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,2|H<1>} +7YO CD C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,3|H<1>} 7YO O1 O(C[5]C[5]N[5]) 7YO OXT O(CC[5]O) 7YO HA H(C[5]C[5]N[5]C) -7YO H H(N[5]C[5]2H) -7YO H2 H(N[5]C[5]2H) +7YO H H(N[5]C[5]2) 7YO HB2 H(C[5]C[5]2H) 7YO HB3 H(C[5]C[5]2H) 7YO HG2 H(C[5]C[5]2H) @@ -68,22 +66,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7YO CD O1 DOUBLE n 1.208 0.0100 1.208 0.0100 -7YO CG CD SINGLE n 1.510 0.0122 1.510 0.0122 -7YO N CD SINGLE n 1.482 0.0200 1.482 0.0200 -7YO CB CG SINGLE n 1.526 0.0100 1.526 0.0100 -7YO CA N SINGLE n 1.501 0.0155 1.501 0.0155 -7YO CA CB SINGLE n 1.541 0.0100 1.541 0.0100 -7YO C CA SINGLE n 1.527 0.0122 1.527 0.0122 -7YO C O DOUBLE n 1.252 0.0117 1.252 0.0117 -7YO C OXT SINGLE n 1.252 0.0117 1.252 0.0117 -7YO CA HA SINGLE n 1.092 0.0100 0.987 0.0188 -7YO N H SINGLE n 1.018 0.0520 0.911 0.0200 -7YO N H2 SINGLE n 1.018 0.0520 0.911 0.0200 -7YO CB HB2 SINGLE n 1.092 0.0100 0.976 0.0200 -7YO CB HB3 SINGLE n 1.092 0.0100 0.976 0.0200 -7YO CG HG2 SINGLE n 1.092 0.0100 0.975 0.0176 -7YO CG HG3 SINGLE n 1.092 0.0100 0.975 0.0176 +7YO CD O1 DOUBLE n 1.236 0.0100 1.236 0.0100 +7YO CG CD SINGLE n 1.497 0.0131 1.497 0.0131 +7YO N CD SINGLE n 1.333 0.0100 1.333 0.0100 +7YO CB CG SINGLE n 1.522 0.0100 1.522 0.0100 +7YO CA N SINGLE n 1.447 0.0100 1.447 0.0100 +7YO CA CB SINGLE n 1.538 0.0100 1.538 0.0100 +7YO C CA SINGLE n 1.512 0.0200 1.512 0.0200 +7YO C O DOUBLE n 1.248 0.0171 1.248 0.0171 +7YO C OXT SINGLE n 1.248 0.0171 1.248 0.0171 +7YO CA HA SINGLE n 1.092 0.0100 0.988 0.0187 +7YO N H SINGLE n 1.013 0.0120 0.925 0.0200 +7YO CB HB2 SINGLE n 1.092 0.0100 0.980 0.0101 +7YO CB HB3 SINGLE n 1.092 0.0100 0.980 0.0101 +7YO CG HG2 SINGLE n 1.092 0.0100 0.979 0.0112 +7YO CG HG3 SINGLE n 1.092 0.0100 0.979 0.0112 loop_ _chem_comp_angle.comp_id @@ -92,36 +89,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7YO CA C O 116.979 3.00 -7YO CA C OXT 116.979 3.00 -7YO O C OXT 126.043 1.52 -7YO N CA CB 104.439 3.00 -7YO N CA C 109.841 3.00 -7YO N CA HA 110.138 2.46 -7YO CB CA C 113.159 3.00 -7YO CB CA HA 109.910 1.89 -7YO C CA HA 109.687 1.50 -7YO CD N CA 106.796 3.00 -7YO CD N H 106.265 3.00 -7YO CD N H2 106.265 3.00 -7YO CA N H 109.495 3.00 -7YO CA N H2 109.495 3.00 -7YO H N H2 108.282 3.00 -7YO CG CB CA 104.732 2.46 +7YO CA C O 117.170 3.00 +7YO CA C OXT 117.170 3.00 +7YO O C OXT 125.661 1.52 +7YO N CA CB 102.775 1.50 +7YO N CA C 114.148 1.50 +7YO N CA HA 109.580 1.50 +7YO CB CA C 112.350 1.50 +7YO CB CA HA 109.576 1.50 +7YO C CA HA 109.862 1.50 +7YO CD N CA 114.752 1.50 +7YO CD N H 122.520 1.70 +7YO CA N H 122.728 1.50 +7YO CG CB CA 104.360 1.50 7YO CG CB HB2 110.899 1.50 7YO CG CB HB3 110.899 1.50 -7YO CA CB HB2 110.865 1.50 -7YO CA CB HB3 110.865 1.50 +7YO CA CB HB2 110.876 1.50 +7YO CA CB HB3 110.876 1.50 7YO HB2 CB HB3 108.880 2.25 -7YO CD CG CB 105.476 1.50 -7YO CD CG HG2 110.371 3.00 -7YO CD CG HG3 110.371 3.00 +7YO CD CG CB 104.376 1.50 +7YO CD CG HG2 110.559 1.50 +7YO CD CG HG3 110.559 1.50 7YO CB CG HG2 111.074 2.71 7YO CB CG HG3 111.074 2.71 7YO HG2 CG HG3 108.814 1.50 -7YO O1 CD CG 123.854 1.50 -7YO O1 CD N 118.073 3.00 -7YO CG CD N 118.073 3.00 +7YO O1 CD CG 126.777 1.50 +7YO O1 CD N 124.601 1.50 +7YO CG CD N 108.622 1.50 loop_ _chem_comp_tor.comp_id @@ -134,10 +128,10 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 7YO sp2_sp3_1 O C CA N 0.000 20.0 6 -7YO sp3_sp3_1 C CA N CD -60.000 10.0 3 -7YO sp3_sp3_2 C CA CB CG 60.000 10.0 3 -7YO sp2_sp3_2 O1 CD N CA 180.000 20.0 6 -7YO sp3_sp3_3 CA CB CG CD -60.000 10.0 3 +7YO sp2_sp3_2 CD N CA C 120.000 20.0 6 +7YO sp3_sp3_1 C CA CB CG 60.000 10.0 3 +7YO sp2_sp2_1 O1 CD N CA 180.000 5.0 1 +7YO sp3_sp3_2 CA CB CG CD -60.000 10.0 3 7YO sp2_sp3_3 O1 CD CG CB 180.000 20.0 6 loop_ @@ -159,10 +153,14 @@ _chem_comp_plane_atom.dist_esd 7YO plan-1 CA 0.020 7YO plan-1 O 0.020 7YO plan-1 OXT 0.020 +7YO plan-2 CA 0.020 7YO plan-2 CD 0.020 -7YO plan-2 CG 0.020 +7YO plan-2 H 0.020 7YO plan-2 N 0.020 -7YO plan-2 O1 0.020 +7YO plan-3 CD 0.020 +7YO plan-3 CG 0.020 +7YO plan-3 N 0.020 +7YO plan-3 O1 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -193,7 +191,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7YO acedrg 314 "dictionary generator" +7YO acedrg 317 "dictionary generator" 7YO acedrg_database 12 "data source" 7YO rdkit 2023.03.3 "Chemoinformatics tool" -7YO servalcat 0.4.102 'optimization tool' +7YO servalcat 0.4.83 'optimization tool' diff --git a/a/AS1.cif b/a/AS1.cif index edd99a2120..33d6175382 100644 --- a/a/AS1.cif +++ b/a/AS1.cif @@ -43,7 +43,7 @@ AS1 OD2 O6 O O 0 -2.442 -3.021 0.001 AS1 H2 H2 H H 0 3.383 -0.549 -2.115 AS1 H3 H3 H H 0 2.908 -2.294 -0.673 AS1 H4 H4 H H 0 4.137 -2.045 0.091 -AS1 H H H H 0 4.210 -2.503 -1.295 +AS1 H12 H12 H H 0 4.210 -2.503 -1.295 AS1 H6 H6 H H 0 3.229 0.174 0.635 AS1 H7 H7 H H 0 3.308 1.302 -0.469 AS1 H8 H8 H H 0 1.152 -0.543 -0.247 @@ -84,7 +84,7 @@ AS1 OD2 O(CCO) AS1 H2 H(CCCN) AS1 H3 H(NCHH) AS1 H4 H(NCHH) -AS1 H H(NCHH) +AS1 H12 H(NCHH) AS1 H6 H(CCCH) AS1 H7 H(CCCH) AS1 H8 H(CCCH) @@ -130,7 +130,7 @@ AS1 CG OG1 SINGLE n 1.252 0.0173 1.252 0.0173 AS1 C4 H2 SINGLE n 1.092 0.0100 0.991 0.0200 AS1 N4 H3 SINGLE n 1.018 0.0520 0.902 0.0102 AS1 N4 H4 SINGLE n 1.018 0.0520 0.902 0.0102 -AS1 N4 H SINGLE n 1.018 0.0520 0.902 0.0102 +AS1 N4 H12 SINGLE n 1.018 0.0520 0.902 0.0102 AS1 C3 H6 SINGLE n 1.092 0.0100 0.981 0.0141 AS1 C3 H7 SINGLE n 1.092 0.0100 0.981 0.0141 AS1 C2 H8 SINGLE n 1.092 0.0100 0.982 0.0161 @@ -162,10 +162,10 @@ AS1 C3 C4 H2 109.080 2.33 AS1 N4 C4 H2 108.387 1.58 AS1 C4 N4 H3 109.990 3.00 AS1 C4 N4 H4 109.990 3.00 -AS1 C4 N4 H 109.990 3.00 +AS1 C4 N4 H12 109.990 3.00 AS1 H3 N4 H4 109.032 3.00 -AS1 H3 N4 H 109.032 3.00 -AS1 H4 N4 H 109.032 3.00 +AS1 H3 N4 H12 109.032 3.00 +AS1 H4 N4 H12 109.032 3.00 AS1 C2 C3 C4 114.160 3.00 AS1 C2 C3 H6 108.721 1.50 AS1 C2 C3 H7 108.721 1.50 @@ -296,10 +296,10 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AS1 acedrg 314 "dictionary generator" +AS1 acedrg 317 "dictionary generator" AS1 acedrg_database 12 "data source" AS1 rdkit 2023.03.3 "Chemoinformatics tool" -AS1 servalcat 0.4.102 'optimization tool' +AS1 servalcat 0.4.83 'optimization tool' loop_ _chem_comp_alias.comp_id @@ -311,4 +311,5 @@ AS1 peptide C4 CA AS1 peptide C5 C AS1 peptide O51 O AS1 peptide O52 OXT +AS1 peptide H12 H AS1 peptide H4 H2 diff --git a/c/CFX.cif b/c/CFX.cif index 85302e201c..50a3de7965 100644 --- a/c/CFX.cif +++ b/c/CFX.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 -CFX CFX CEFOXITIN NON-POLYMER 44 28 . -# +CFX CFX CEFOXITIN NON-POLYMER 44 28 . + data_comp_CFX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFX C4 C C 0 3.686 -1.663 -0.826 -CFX O5 O O 0 3.114 -2.665 -1.179 -CFX N1 N NR6 0 3.260 -0.452 -0.378 -CFX C2 C CH1 0 4.570 0.095 0.004 -CFX S8 S S2 0 4.730 1.749 -0.686 -CFX C9 C CH2 0 3.243 2.355 0.155 -CFX C10 C CR6 0 1.985 1.520 -0.010 -CFX C11 C CR6 0 2.017 0.192 -0.301 -CFX C15 C CH2 0 0.675 2.293 0.132 -CFX C12 C C 0 0.763 -0.618 -0.613 -CFX O13 O O 0 0.182 -0.355 -1.649 -CFX O14 O OC -1 0.441 -1.466 0.198 -CFX C3 C CT 0 5.143 -1.173 -0.775 -CFX O16 O O2 0 5.950 -1.968 0.062 -CFX C17 C CH3 0 7.239 -1.494 0.470 -CFX N18 N NH1 0 5.785 -0.973 -2.056 -CFX C19 C C 0 6.089 -1.946 -2.924 -CFX O21 O O 0 5.925 -3.145 -2.684 -CFX C20 C CH2 0 6.616 -1.489 -4.273 -CFX C23 C CR5 0 5.511 -1.170 -5.217 -CFX S24 S S2 0 4.594 0.193 -4.949 -CFX C25 C CR15 0 3.608 -0.039 -6.273 -CFX C26 C CR15 0 3.947 -1.163 -6.958 -CFX C27 C CR15 0 5.063 -1.837 -6.347 -CFX O30 O O2 0 0.811 3.412 1.052 -CFX C31 C C 0 -0.218 4.286 1.103 -CFX O32 O O 0 -1.394 3.970 1.112 -CFX N33 N NH2 0 0.226 5.536 1.157 -CFX HC2 H H 0 4.737 0.061 0.976 -CFX HC91 H H 0 3.059 3.248 -0.193 -CFX HC92 H H 0 3.432 2.425 1.110 -CFX H151 H H 0 -0.029 1.705 0.487 -CFX H152 H H 0 0.386 2.617 -0.752 -CFX H171 H H 0 7.654 -2.152 1.052 -CFX H172 H H 0 7.144 -0.656 0.952 -CFX H173 H H 0 7.801 -1.357 -0.310 -CFX H18 H H 0 5.992 -0.099 -2.277 -CFX H201 H H 0 7.172 -2.196 -4.659 -CFX H202 H H 0 7.179 -0.696 -4.155 -CFX H25 H H 0 2.915 0.565 -6.477 -CFX H26 H H 0 3.512 -1.467 -7.735 -CFX H27 H H 0 5.441 -2.634 -6.679 -CFX H331 H H 0 -0.352 6.204 1.193 -CFX H332 H H 0 1.094 5.711 1.159 +CFX C4 C1 C C 0 0.030 1.529 -0.390 +CFX O5 O1 O O 0 0.405 2.675 -0.343 +CFX N1 N1 N NR6 0 -1.179 0.924 -0.130 +CFX C2 C2 C CH1 0 -0.734 -0.422 -0.490 +CFX S8 S1 S S2 0 -1.027 -1.534 0.892 +CFX C9 C3 C CH2 0 -2.777 -1.125 1.118 +CFX C10 C4 C CR6 0 -3.211 0.328 1.011 +CFX C11 C5 C CR6 0 -2.427 1.303 0.454 +CFX C15 C6 C CH2 0 -4.585 0.552 1.587 +CFX C12 C7 C C 0 -2.754 2.820 0.332 +CFX O13 O2 O O 0 -2.333 3.420 -0.677 +CFX O14 O3 O OC -1 -3.307 3.374 1.304 +CFX C3 C8 C CT 0 0.709 0.187 -0.695 +CFX O16 O4 O O2 0 1.103 0.045 -2.049 +CFX C17 C9 C CH3 0 2.170 0.824 -2.627 +CFX N18 N2 N NH1 0 1.754 -0.168 0.248 +CFX C19 C10 C C 0 2.420 -1.333 0.276 +CFX O21 O5 O O 0 2.194 -2.266 -0.515 +CFX C20 C11 C CH2 0 3.495 -1.479 1.342 +CFX C23 C12 C CR5 0 4.822 -0.890 0.956 +CFX S24 S2 S S2 0 5.326 0.662 1.445 +CFX C25 C13 C CR15 0 6.811 0.558 0.648 +CFX C26 C14 C CR15 0 6.951 -0.638 0.006 +CFX C27 C15 C CR15 0 5.818 -1.494 0.167 +CFX O30 O6 O O 0 -5.604 -0.293 0.966 +CFX C31 C16 C C 0 -6.141 0.036 -0.231 +CFX O32 O7 O O 0 -5.815 0.987 -0.922 +CFX N33 N3 N NH2 0 -7.087 -0.842 -0.566 +CFX H1 H1 H H 0 -1.121 -0.754 -1.340 +CFX H2 H2 H H 0 -3.019 -1.462 2.009 +CFX H3 H3 H H 0 -3.284 -1.646 0.459 +CFX H4 H4 H H 0 -4.596 0.345 2.546 +CFX H5 H5 H H 0 -4.877 1.476 1.482 +CFX H7 H7 H H 0 2.294 0.565 -3.552 +CFX H8 H8 H H 0 2.989 0.667 -2.136 +CFX H9 H9 H H 0 1.945 1.765 -2.585 +CFX H10 H10 H H 0 1.963 0.484 0.870 +CFX H11 H11 H H 0 3.621 -2.439 1.537 +CFX H12 H12 H H 0 3.185 -1.045 2.173 +CFX H13 H13 H H 0 7.455 1.239 0.650 +CFX H14 H14 H H 0 7.713 -0.873 -0.489 +CFX H15 H15 H H 0 5.742 -2.356 -0.207 +CFX H16 H16 H H 0 -7.516 -0.730 -1.335 +CFX H17 H17 H H 0 -7.282 -1.523 -0.027 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CFX C4 C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]NO)(O){1|H<1>,1|S<2>,2|C<3>} +CFX O5 O(C[4]N[4,6]C[4]) +CFX N1 N[4,6](C[4,6]C[4]S[6]H)(C[4]C[4]O)(C[6]C[6]C){1|N<3>,1|O<2>,2|C<4>} +CFX C2 C[4,6](N[4,6]C[4]C[6])(C[4]C[4]NO)(S[6]C[6])(H){1|O<1>,2|C<3>,2|H<1>} +CFX S8 S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,2|C<3>} +CFX C9 C[6](S[6]C[4,6])(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +CFX C10 C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CHHO){1|C<3>,1|C<4>} +CFX C11 C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO){1|C<4>,1|O<1>,1|S<2>,3|H<1>} +CFX C15 C(C[6]C[6]2)(OC)(H)2 +CFX C12 C(C[6]N[4,6]C[6])(O)2 +CFX O13 O(CC[6]O) +CFX O14 O(CC[6]O) +CFX C3 C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(OC){1|C<3>,1|C<4>} +CFX O16 O(C[4]C[4,6]C[4]N)(CH3) +CFX C17 C(OC[4])(H)3 +CFX N18 N(C[4]C[4,6]C[4]O)(CCO)(H) +CFX C19 C(CC[5a]HH)(NC[4]H)(O) +CFX O21 O(CCN) +CFX C20 C(C[5a]C[5a]S[5a])(CNO)(H)2 +CFX C23 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>} +CFX S24 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +CFX C25 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>} +CFX C26 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>} +CFX C27 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +CFX O30 O(CC[6]HH)(CNO) +CFX C31 C(NHH)(OC)(O) +CFX O32 O(CNO) +CFX N33 N(COO)(H)2 +CFX H1 H(C[4,6]N[4,6]C[4]S[6]) +CFX H2 H(C[6]C[6]S[6]H) +CFX H3 H(C[6]C[6]S[6]H) +CFX H4 H(CC[6]HO) +CFX H5 H(CC[6]HO) +CFX H7 H(CHHO) +CFX H8 H(CHHO) +CFX H9 H(CHHO) +CFX H10 H(NC[4]C) +CFX H11 H(CC[5a]CH) +CFX H12 H(CC[5a]CH) +CFX H13 H(C[5a]C[5a]S[5a]) +CFX H14 H(C[5a]C[5a]2) +CFX H15 H(C[5a]C[5a]2) +CFX H16 H(NCH) +CFX H17 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 -CFX C4 O5 DOUBLE n 1.206 0.0100 1.206 0.0100 -CFX C4 N1 SINGLE n 1.365 0.0100 1.365 0.0100 -CFX C4 C3 SINGLE n 1.529 0.0117 1.529 0.0117 -CFX N1 C2 SINGLE n 1.481 0.0116 1.481 0.0116 -CFX N1 C11 SINGLE n 1.391 0.0200 1.391 0.0200 -CFX C2 S8 SINGLE n 1.802 0.0179 1.802 0.0179 -CFX C2 C3 SINGLE n 1.567 0.0200 1.567 0.0200 -CFX S8 C9 SINGLE n 1.809 0.0100 1.809 0.0100 -CFX C9 C10 SINGLE n 1.511 0.0100 1.511 0.0100 -CFX C10 C11 DOUBLE n 1.350 0.0104 1.350 0.0104 -CFX C10 C15 SINGLE n 1.504 0.0200 1.504 0.0200 -CFX C11 C12 SINGLE n 1.523 0.0100 1.523 0.0100 -CFX C15 O30 SINGLE n 1.449 0.0132 1.449 0.0132 -CFX C12 O13 DOUBLE n 1.217 0.0200 1.217 0.0200 -CFX C12 O14 SINGLE n 1.217 0.0200 1.217 0.0200 -CFX C3 O16 SINGLE n 1.399 0.0200 1.399 0.0200 -CFX C3 N18 SINGLE n 1.444 0.0104 1.444 0.0104 -CFX O16 C17 SINGLE n 1.431 0.0100 1.431 0.0100 -CFX N18 C19 SINGLE n 1.334 0.0104 1.334 0.0104 -CFX C19 O21 DOUBLE n 1.232 0.0104 1.232 0.0104 -CFX C19 C20 SINGLE n 1.517 0.0109 1.517 0.0109 -CFX C20 C23 SINGLE n 1.488 0.0103 1.488 0.0103 -CFX C23 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -CFX C23 C27 DOUBLE y 1.373 0.0200 1.373 0.0200 -CFX S24 C25 SINGLE y 1.695 0.0200 1.695 0.0200 -CFX C25 C26 DOUBLE y 1.343 0.0200 1.343 0.0200 -CFX C26 C27 SINGLE y 1.417 0.0151 1.417 0.0151 -CFX O30 C31 SINGLE n 1.346 0.0121 1.346 0.0121 -CFX C31 O32 DOUBLE n 1.217 0.0100 1.217 0.0100 -CFX C31 N33 SINGLE n 1.326 0.0100 1.326 0.0100 -CFX C2 HC2 SINGLE n 1.089 0.0100 0.987 0.0200 -CFX C9 HC91 SINGLE n 1.089 0.0100 0.977 0.0200 -CFX C9 HC92 SINGLE n 1.089 0.0100 0.977 0.0200 -CFX C15 H151 SINGLE n 1.089 0.0100 0.984 0.0105 -CFX C15 H152 SINGLE n 1.089 0.0100 0.984 0.0105 -CFX C17 H171 SINGLE n 1.089 0.0100 0.971 0.0146 -CFX C17 H172 SINGLE n 1.089 0.0100 0.971 0.0146 -CFX C17 H173 SINGLE n 1.089 0.0100 0.971 0.0146 -CFX N18 H18 SINGLE n 1.016 0.0100 0.924 0.0200 -CFX C20 H201 SINGLE n 1.089 0.0100 0.979 0.0162 -CFX C20 H202 SINGLE n 1.089 0.0100 0.979 0.0162 -CFX C25 H25 SINGLE n 1.082 0.0130 0.942 0.0200 -CFX C26 H26 SINGLE n 1.082 0.0130 0.942 0.0153 -CFX C27 H27 SINGLE n 1.082 0.0130 0.942 0.0153 -CFX N33 H331 SINGLE n 1.016 0.0100 0.884 0.0200 -CFX N33 H332 SINGLE n 1.016 0.0100 0.884 0.0200 +CFX O16 C17 SINGLE n 1.426 0.0200 1.426 0.0200 +CFX C3 O16 SINGLE n 1.401 0.0187 1.401 0.0187 +CFX C2 C3 SINGLE n 1.568 0.0200 1.568 0.0200 +CFX C4 C3 SINGLE n 1.530 0.0140 1.530 0.0140 +CFX C3 N18 SINGLE n 1.445 0.0100 1.445 0.0100 +CFX N1 C2 SINGLE n 1.460 0.0100 1.460 0.0100 +CFX C2 S8 SINGLE n 1.796 0.0100 1.796 0.0100 +CFX C19 O21 DOUBLE n 1.238 0.0200 1.238 0.0200 +CFX C4 O5 DOUBLE n 1.207 0.0100 1.207 0.0100 +CFX C4 N1 SINGLE n 1.371 0.0153 1.371 0.0153 +CFX N1 C11 SINGLE n 1.409 0.0140 1.409 0.0140 +CFX N18 C19 SINGLE n 1.334 0.0103 1.334 0.0103 +CFX C19 C20 SINGLE n 1.519 0.0113 1.519 0.0113 +CFX C31 N33 SINGLE n 1.332 0.0100 1.332 0.0100 +CFX S8 C9 SINGLE n 1.810 0.0100 1.810 0.0100 +CFX C9 C10 SINGLE n 1.512 0.0100 1.512 0.0100 +CFX C10 C11 DOUBLE n 1.344 0.0127 1.344 0.0127 +CFX C11 C12 SINGLE n 1.520 0.0189 1.520 0.0189 +CFX O30 C31 SINGLE n 1.343 0.0131 1.343 0.0131 +CFX C15 O30 SINGLE n 1.453 0.0140 1.453 0.0140 +CFX C20 C23 SINGLE n 1.502 0.0100 1.502 0.0100 +CFX C10 C15 SINGLE n 1.497 0.0100 1.497 0.0100 +CFX C12 O13 DOUBLE n 1.246 0.0200 1.246 0.0200 +CFX C31 O32 DOUBLE n 1.218 0.0100 1.218 0.0100 +CFX C12 O14 SINGLE n 1.246 0.0200 1.246 0.0200 +CFX C23 C27 DOUBLE y 1.403 0.0200 1.403 0.0200 +CFX C23 S24 SINGLE y 1.712 0.0199 1.712 0.0199 +CFX C26 C27 SINGLE y 1.419 0.0200 1.419 0.0200 +CFX S24 C25 SINGLE y 1.696 0.0200 1.696 0.0200 +CFX C25 C26 DOUBLE y 1.360 0.0200 1.360 0.0200 +CFX C2 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +CFX C9 H2 SINGLE n 1.092 0.0100 0.980 0.0200 +CFX C9 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +CFX C15 H4 SINGLE n 1.092 0.0100 0.980 0.0170 +CFX C15 H5 SINGLE n 1.092 0.0100 0.980 0.0170 +CFX C17 H7 SINGLE n 1.092 0.0100 0.968 0.0164 +CFX C17 H8 SINGLE n 1.092 0.0100 0.968 0.0164 +CFX C17 H9 SINGLE n 1.092 0.0100 0.968 0.0164 +CFX N18 H10 SINGLE n 1.013 0.0120 0.921 0.0200 +CFX C20 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +CFX C20 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +CFX C25 H13 SINGLE n 1.085 0.0150 0.938 0.0119 +CFX C26 H14 SINGLE n 1.085 0.0150 0.938 0.0125 +CFX C27 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +CFX N33 H16 SINGLE n 1.013 0.0120 0.888 0.0200 +CFX N33 H17 SINGLE n 1.013 0.0120 0.888 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 -CFX O5 C4 N1 132.313 1.50 -CFX O5 C4 C3 135.351 1.93 -CFX N1 C4 C3 92.336 1.50 -CFX C4 N1 C2 103.712 1.50 -CFX C4 N1 C11 128.144 3.00 -CFX C2 N1 C11 128.144 3.00 -CFX N1 C2 S8 110.093 1.50 -CFX N1 C2 C3 86.454 1.50 -CFX N1 C2 HC2 112.385 1.96 -CFX S8 C2 C3 114.924 3.00 -CFX S8 C2 HC2 112.470 1.50 -CFX C3 C2 HC2 111.449 2.50 -CFX C2 S8 C9 93.417 1.50 -CFX S8 C9 C10 111.860 2.17 -CFX S8 C9 HC91 108.091 2.47 -CFX S8 C9 HC92 108.091 2.47 -CFX C10 C9 HC91 107.577 1.77 -CFX C10 C9 HC92 107.577 1.77 -CFX HC91 C9 HC92 108.277 2.15 -CFX C9 C10 C11 122.147 3.00 -CFX C9 C10 C15 116.181 2.44 -CFX C11 C10 C15 121.672 2.28 -CFX N1 C11 C10 119.701 3.00 -CFX N1 C11 C12 119.701 3.00 -CFX C10 C11 C12 120.597 2.59 -CFX C10 C15 O30 108.923 2.04 -CFX C10 C15 H151 109.571 1.50 -CFX C10 C15 H152 109.571 1.50 -CFX O30 C15 H151 109.039 2.57 -CFX O30 C15 H152 109.039 2.57 -CFX H151 C15 H152 108.062 1.50 -CFX C11 C12 O13 116.863 1.50 -CFX C11 C12 O14 116.862 1.50 -CFX O13 C12 O14 126.271 1.50 -CFX C4 C3 C2 85.405 1.50 -CFX C4 C3 O16 114.770 3.00 -CFX C4 C3 N18 117.475 2.03 -CFX C2 C3 O16 111.645 3.00 -CFX C2 C3 N18 119.511 1.50 -CFX O16 C3 N18 109.471 3.00 -CFX C3 O16 C17 114.955 3.00 -CFX O16 C17 H171 109.520 1.50 -CFX O16 C17 H172 109.520 1.50 -CFX O16 C17 H173 109.520 1.50 -CFX H171 C17 H172 109.427 1.50 -CFX H171 C17 H173 109.427 1.50 -CFX H172 C17 H173 109.427 1.50 -CFX C3 N18 C19 122.239 2.50 -CFX C3 N18 H18 118.874 2.80 -CFX C19 N18 H18 118.888 2.01 -CFX N18 C19 O21 122.779 1.50 -CFX N18 C19 C20 115.668 1.65 -CFX O21 C19 C20 121.553 1.50 -CFX C19 C20 C23 112.079 2.81 -CFX C19 C20 H201 109.162 1.50 -CFX C19 C20 H202 109.162 1.50 -CFX C23 C20 H201 108.978 1.50 -CFX C23 C20 H202 108.978 1.50 -CFX H201 C20 H202 107.730 1.50 -CFX C20 C23 S24 119.849 3.00 -CFX C20 C23 C27 131.838 2.45 -CFX S24 C23 C27 108.313 3.00 -CFX C23 S24 C25 108.313 3.00 -CFX S24 C25 C26 108.313 3.00 -CFX S24 C25 H25 123.215 3.00 -CFX C26 C25 H25 128.471 2.40 -CFX C25 C26 C27 107.351 1.50 -CFX C25 C26 H26 126.690 1.50 -CFX C27 C26 H26 125.960 1.50 -CFX C23 C27 C26 107.709 1.50 -CFX C23 C27 H27 126.392 1.50 -CFX C26 C27 H27 125.900 1.50 -CFX C15 O30 C31 115.707 1.50 -CFX O30 C31 O32 124.504 1.50 -CFX O30 C31 N33 110.556 1.50 -CFX O32 C31 N33 124.940 1.50 -CFX C31 N33 H331 119.996 2.41 -CFX C31 N33 H332 119.996 2.41 -CFX H331 N33 H332 120.007 3.00 +CFX C3 C4 O5 135.548 3.00 +CFX C3 C4 N1 91.931 1.50 +CFX O5 C4 N1 132.521 1.50 +CFX C2 N1 C4 96.464 1.50 +CFX C2 N1 C11 127.495 1.50 +CFX C4 N1 C11 136.041 1.50 +CFX C3 C2 N1 87.003 1.50 +CFX C3 C2 S8 116.371 3.00 +CFX C3 C2 H1 111.523 3.00 +CFX N1 C2 S8 109.722 1.50 +CFX N1 C2 H1 113.500 1.50 +CFX S8 C2 H1 112.761 1.50 +CFX C2 S8 C9 94.252 3.00 +CFX S8 C9 C10 116.744 2.46 +CFX S8 C9 H2 108.135 3.00 +CFX S8 C9 H3 108.135 3.00 +CFX C10 C9 H2 108.358 1.50 +CFX C10 C9 H3 108.358 1.50 +CFX H2 C9 H3 107.840 2.59 +CFX C9 C10 C11 124.135 1.50 +CFX C9 C10 C15 113.186 1.50 +CFX C11 C10 C15 122.679 1.50 +CFX N1 C11 C10 119.345 1.50 +CFX N1 C11 C12 115.026 1.50 +CFX C10 C11 C12 125.629 1.50 +CFX O30 C15 C10 106.797 3.00 +CFX O30 C15 H4 106.913 3.00 +CFX O30 C15 H5 106.913 3.00 +CFX C10 C15 H4 110.635 1.50 +CFX C10 C15 H5 110.635 1.50 +CFX H4 C15 H5 108.596 3.00 +CFX C11 C12 O13 116.992 1.50 +CFX C11 C12 O14 116.983 1.50 +CFX O13 C12 O14 126.008 1.50 +CFX O16 C3 C2 113.454 3.00 +CFX O16 C3 C4 115.203 3.00 +CFX O16 C3 N18 113.685 2.93 +CFX C2 C3 C4 86.021 1.86 +CFX C2 C3 N18 119.159 2.57 +CFX C4 C3 N18 116.977 3.00 +CFX C17 O16 C3 115.031 3.00 +CFX O16 C17 H7 109.511 1.50 +CFX O16 C17 H8 109.511 1.50 +CFX O16 C17 H9 109.511 1.50 +CFX H7 C17 H8 109.421 1.50 +CFX H7 C17 H9 109.421 1.50 +CFX H8 C17 H9 109.421 1.50 +CFX C3 N18 C19 122.082 3.00 +CFX C3 N18 H10 118.742 3.00 +CFX C19 N18 H10 119.176 1.50 +CFX O21 C19 N18 123.017 2.15 +CFX O21 C19 C20 121.351 1.50 +CFX N18 C19 C20 115.632 2.42 +CFX C19 C20 C23 114.023 1.50 +CFX C19 C20 H11 108.883 1.50 +CFX C19 C20 H12 108.883 1.50 +CFX C23 C20 H11 108.744 1.50 +CFX C23 C20 H12 108.744 1.50 +CFX H11 C20 H12 107.636 1.50 +CFX C20 C23 C27 126.790 1.50 +CFX C20 C23 S24 122.784 1.50 +CFX C27 C23 S24 110.426 1.50 +CFX C23 S24 C25 95.592 1.50 +CFX S24 C25 C26 111.915 1.50 +CFX S24 C25 H13 123.718 2.63 +CFX C26 C25 H13 124.368 2.36 +CFX C27 C26 C25 111.967 2.38 +CFX C27 C26 H14 124.085 1.50 +CFX C25 C26 H14 123.948 1.50 +CFX C23 C27 C26 110.100 3.00 +CFX C23 C27 H15 124.523 1.66 +CFX C26 C27 H15 125.377 2.04 +CFX C31 O30 C15 115.748 2.07 +CFX N33 C31 O30 110.410 1.50 +CFX N33 C31 O32 124.961 1.50 +CFX O30 C31 O32 124.629 1.68 +CFX C31 N33 H16 119.086 3.00 +CFX C31 N33 H17 119.086 3.00 +CFX H16 N33 H17 121.828 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,31 +268,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CFX sp2_sp3_17 O5 C4 C3 O16 -60.000 10.0 6 -CFX sp2_sp2_7 O5 C4 N1 C2 180.000 5.0 2 -CFX sp3_sp3_21 N18 C3 O16 C17 -60.000 10.0 3 -CFX sp2_sp3_27 C19 N18 C3 O16 -120.000 10.0 6 -CFX sp3_sp3_22 H171 C17 O16 C3 180.000 10.0 3 -CFX sp2_sp2_19 O21 C19 N18 C3 0.000 5.0 2 -CFX sp2_sp3_32 N18 C19 C20 C23 120.000 10.0 6 -CFX sp2_sp3_38 S24 C23 C20 C19 -90.000 10.0 6 -CFX const_sp2_sp2_2 C20 C23 S24 C25 180.000 5.0 2 -CFX const_15 C20 C23 C27 C26 180.000 10.0 2 -CFX const_sp2_sp2_3 C26 C25 S24 C23 0.000 5.0 2 -CFX const_sp2_sp2_5 S24 C25 C26 C27 0.000 5.0 2 -CFX const_sp2_sp2_9 C25 C26 C27 C23 0.000 5.0 2 -CFX sp2_sp2_21 O32 C31 O30 C15 180.000 5.0 2 -CFX sp2_sp2_23 O30 C31 N33 H331 180.000 5.0 2 -CFX sp2_sp3_2 C4 N1 C2 S8 120.000 10.0 6 -CFX sp2_sp2_12 C12 C11 N1 C4 0.000 5.0 2 -CFX sp3_sp3_8 N1 C2 C3 O16 180.000 10.0 3 -CFX sp3_sp3_1 N1 C2 S8 C9 -60.000 10.0 3 -CFX sp3_sp3_4 C10 C9 S8 C2 60.000 10.0 3 -CFX sp2_sp3_10 C15 C10 C9 S8 180.000 10.0 6 -CFX sp2_sp2_4 C15 C10 C11 C12 0.000 5.0 2 -CFX sp2_sp3_20 C9 C10 C15 O30 -90.000 10.0 6 -CFX sp2_sp2_13 N1 C11 C12 O13 180.000 5.0 2 -CFX sp3_sp3_16 C10 C15 O30 C31 180.000 10.0 3 +CFX sp2_sp3_1 O5 C4 C3 O16 -60.000 20.0 6 +CFX sp2_sp2_1 O5 C4 N1 C2 180.000 5.0 1 +CFX sp3_sp3_1 N18 C3 O16 C17 -60.000 10.0 3 +CFX sp2_sp3_2 C19 N18 C3 O16 0.000 20.0 6 +CFX sp3_sp3_2 H7 C17 O16 C3 180.000 10.0 3 +CFX sp2_sp2_2 O21 C19 N18 C3 0.000 5.0 2 +CFX sp2_sp3_3 O21 C19 C20 C23 120.000 20.0 6 +CFX sp2_sp3_4 C27 C23 C20 C19 -90.000 20.0 6 +CFX const_0 C20 C23 S24 C25 180.000 0.0 1 +CFX const_1 C20 C23 C27 C26 180.000 0.0 1 +CFX const_2 C26 C25 S24 C23 0.000 0.0 1 +CFX const_3 S24 C25 C26 C27 0.000 0.0 1 +CFX const_4 C25 C26 C27 C23 0.000 0.0 1 +CFX sp2_sp2_3 N33 C31 O30 C15 180.000 5.0 2 +CFX sp2_sp2_4 O30 C31 N33 H16 180.000 5.0 2 +CFX sp2_sp3_5 C4 N1 C2 C3 0.000 20.0 6 +CFX sp2_sp2_5 C12 C11 N1 C2 180.000 5.0 1 +CFX sp3_sp3_3 N1 C2 C3 O16 60.000 10.0 3 +CFX sp3_sp3_4 C3 C2 S8 C9 180.000 10.0 3 +CFX sp3_sp3_5 C10 C9 S8 C2 60.000 10.0 3 +CFX sp2_sp3_6 C15 C10 C9 S8 180.000 20.0 6 +CFX sp2_sp2_6 C15 C10 C11 C12 0.000 5.0 1 +CFX sp2_sp3_7 C9 C10 C15 O30 -90.000 20.0 6 +CFX sp2_sp2_7 N1 C11 C12 O13 180.000 5.0 2 +CFX sp2_sp3_8 C10 C15 O30 C31 180.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -250,77 +302,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CFX chir_1 C2 S8 N1 C3 negative -CFX chir_2 C3 O16 N18 C2 positive +CFX chir_1 C2 S8 N1 C3 negative +CFX chir_2 C3 O16 N18 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 -CFX plan-1 C20 0.020 -CFX plan-1 C23 0.020 -CFX plan-1 C25 0.020 -CFX plan-1 C26 0.020 -CFX plan-1 C27 0.020 -CFX plan-1 H25 0.020 -CFX plan-1 H26 0.020 -CFX plan-1 H27 0.020 -CFX plan-1 S24 0.020 -CFX plan-2 C3 0.020 -CFX plan-2 C4 0.020 -CFX plan-2 N1 0.020 -CFX plan-2 O5 0.020 -CFX plan-3 C11 0.020 -CFX plan-3 C2 0.020 -CFX plan-3 C4 0.020 -CFX plan-3 N1 0.020 -CFX plan-4 C10 0.020 -CFX plan-4 C11 0.020 -CFX plan-4 C15 0.020 -CFX plan-4 C9 0.020 -CFX plan-5 C10 0.020 -CFX plan-5 C11 0.020 -CFX plan-5 C12 0.020 -CFX plan-5 N1 0.020 -CFX plan-6 C11 0.020 -CFX plan-6 C12 0.020 -CFX plan-6 O13 0.020 -CFX plan-6 O14 0.020 -CFX plan-7 C19 0.020 -CFX plan-7 C3 0.020 -CFX plan-7 H18 0.020 -CFX plan-7 N18 0.020 -CFX plan-8 C19 0.020 -CFX plan-8 C20 0.020 -CFX plan-8 N18 0.020 -CFX plan-8 O21 0.020 -CFX plan-9 C31 0.020 -CFX plan-9 N33 0.020 -CFX plan-9 O30 0.020 -CFX plan-9 O32 0.020 -CFX plan-10 C31 0.020 -CFX plan-10 H331 0.020 -CFX plan-10 H332 0.020 -CFX plan-10 N33 0.020 +CFX plan-1 C20 0.020 +CFX plan-1 C23 0.020 +CFX plan-1 C25 0.020 +CFX plan-1 C26 0.020 +CFX plan-1 C27 0.020 +CFX plan-1 H13 0.020 +CFX plan-1 H14 0.020 +CFX plan-1 H15 0.020 +CFX plan-1 S24 0.020 +CFX plan-2 C3 0.020 +CFX plan-2 C4 0.020 +CFX plan-2 N1 0.020 +CFX plan-2 O5 0.020 +CFX plan-3 C11 0.020 +CFX plan-3 C2 0.020 +CFX plan-3 C4 0.020 +CFX plan-3 N1 0.020 +CFX plan-4 C10 0.020 +CFX plan-4 C11 0.020 +CFX plan-4 C15 0.020 +CFX plan-4 C9 0.020 +CFX plan-5 C10 0.020 +CFX plan-5 C11 0.020 +CFX plan-5 C12 0.020 +CFX plan-5 N1 0.020 +CFX plan-6 C11 0.020 +CFX plan-6 C12 0.020 +CFX plan-6 O13 0.020 +CFX plan-6 O14 0.020 +CFX plan-7 C19 0.020 +CFX plan-7 C3 0.020 +CFX plan-7 H10 0.020 +CFX plan-7 N18 0.020 +CFX plan-8 C19 0.020 +CFX plan-8 C20 0.020 +CFX plan-8 N18 0.020 +CFX plan-8 O21 0.020 +CFX plan-9 C31 0.020 +CFX plan-9 N33 0.020 +CFX plan-9 O30 0.020 +CFX plan-9 O32 0.020 +CFX plan-10 C31 0.020 +CFX plan-10 H16 0.020 +CFX plan-10 H17 0.020 +CFX plan-10 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 +CFX ring-1 C4 NO +CFX ring-1 N1 NO +CFX ring-1 C2 NO +CFX ring-1 C3 NO +CFX ring-2 C23 YES +CFX ring-2 S24 YES +CFX ring-2 C25 YES +CFX ring-2 C26 YES +CFX ring-2 C27 YES +CFX ring-3 N1 NO +CFX ring-3 C2 NO +CFX ring-3 S8 NO +CFX ring-3 C9 NO +CFX ring-3 C10 NO +CFX 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 -CFX SMILES ACDLabs 10.04 O=C2N1C(=C(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)N)C(=O)O -CFX SMILES_CANONICAL CACTVS 3.341 CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O -CFX SMILES CACTVS 3.341 CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O -CFX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3 -CFX SMILES "OpenEye OEToolkits" 1.5.0 COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3 -CFX InChI InChI 1.03 InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 -CFX InChIKey InChI 1.03 WZOZEZRFJCJXNZ-ZBFHGGJFSA-N +CFX SMILES ACDLabs 14.52 "O=C(O)C=1N2C(=O)C(NC(=O)Cc3cccs3)(OC)C2SCC=1COC(N)=O" +CFX InChI InChI 1.06 "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1" +CFX InChIKey InChI 1.06 WZOZEZRFJCJXNZ-ZBFHGGJFSA-N +CFX SMILES_CANONICAL CACTVS 3.385 "CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O" +CFX SMILES CACTVS 3.385 "CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O" +CFX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3" +CFX SMILES "OpenEye OEToolkits" 3.1.0.0 "COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CFX acedrg 243 "dictionary generator" -CFX acedrg_database 11 "data source" -CFX rdkit 2017.03.2 "Chemoinformatics tool" -CFX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFX acedrg 317 "dictionary generator" +CFX acedrg_database 12 "data source" +CFX rdkit 2023.03.3 "Chemoinformatics tool" +CFX servalcat 0.4.83 'optimization tool' diff --git a/g/GXB.cif b/g/GXB.cif index f5fd4e5565..64e2e240ff 100644 --- a/g/GXB.cif +++ b/g/GXB.cif @@ -20,295 +20,295 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GXB CAE C1 C CH1 0 29.268 -0.468 0.821 +GXB CAE C1 C CH1 0 29.268 -0.467 0.821 GXB CAH C2 C CH1 0 30.565 -0.973 0.174 -GXB CAJ C3 C CH2 0 32.266 -2.933 0.060 +GXB CAJ C3 C CH2 0 32.265 -2.933 0.060 GXB OAL O1 O O2 0 25.917 -1.757 -0.188 -GXB N26 N1 N NR5 0 23.441 -3.881 -2.998 -GXB C27 C4 C CR15 0 24.399 -3.988 -2.060 -GXB CAG C5 C CH3 0 31.552 3.713 1.209 -GXB CAF C6 C C 0 30.547 2.893 0.448 -GXB OAF O2 O O 0 30.340 3.122 -0.743 -GXB NAD NAD N NH1 0 29.903 1.931 1.131 +GXB N26 N1 N NR5 0 23.441 -3.882 -2.998 +GXB C27 C4 C CR15 0 24.398 -3.989 -2.059 +GXB CAG C5 C CH3 0 31.552 3.713 1.210 +GXB CAF C6 C C 0 30.546 2.894 0.449 +GXB OAF O2 O O 0 30.339 3.124 -0.741 +GXB NAD NAD N NH1 0 29.903 1.931 1.132 GXB CAD C7 C CH1 0 28.913 1.010 0.560 GXB CAC C8 C CH1 0 27.487 1.339 1.095 -GXB CAB C9 C CH2 0 26.443 0.372 0.545 -GXB CAA C10 C CT 0 26.824 -1.094 0.675 -GXB OAA O3 O O2 0 28.196 -1.317 0.337 -GXB CAI C11 C CH1 0 31.083 -2.298 0.766 -GXB OAJ O4 O OH1 0 32.642 -4.163 0.672 -GXB OAI O5 O OH1 0 31.547 -2.068 2.102 -GXB OAH O6 O OH1 0 30.390 -1.112 -1.245 -GXB CAK C12 C C 0 26.537 -1.726 2.058 -GXB OAM O7 O O 0 27.262 -2.667 2.466 -GXB OAK O8 O OC -1 25.580 -1.352 2.782 +GXB CAB C9 C CH2 0 26.443 0.372 0.544 +GXB CAA C10 C CT 0 26.824 -1.094 0.674 +GXB OAA O3 O O2 0 28.197 -1.317 0.337 +GXB CAI C11 C CH1 0 31.084 -2.298 0.766 +GXB OAJ O4 O OH1 0 32.642 -4.163 0.673 +GXB OAI O5 O OH1 0 31.549 -2.067 2.102 +GXB OAH O6 O OH1 0 30.391 -1.112 -1.245 +GXB CAK C12 C C 0 26.536 -1.725 2.057 +GXB OAM O7 O O 0 27.263 -2.665 2.468 +GXB OAK O8 O OC -1 25.577 -1.353 2.780 GXB OAC O9 O OH1 0 27.083 2.658 0.723 -GXB CAL C13 C CH2 0 26.333 -2.382 -1.410 -GXB C23 C14 C CR5 0 25.134 -2.843 -2.170 -GXB N24 N3 N NRD5 0 24.602 -2.093 -3.170 -GXB N25 N21 N NRD5 0 23.568 -2.731 -3.676 +GXB CAL C13 C CH2 0 26.333 -2.383 -1.410 +GXB C23 C14 C CR5 0 25.135 -2.845 -2.170 +GXB N24 N3 N NRD5 0 24.604 -2.095 -3.172 +GXB N25 N21 N NRD5 0 23.570 -2.732 -3.677 GXB C1 C15 C CH2 0 22.366 -4.828 -3.330 GXB C2 C16 C CR6 0 21.049 -4.136 -3.593 -GXB C3 C17 C CR16 0 20.623 -3.887 -4.887 -GXB C4 C18 C CR16 0 20.250 -3.714 -2.545 -GXB C5 C19 C CR16 0 19.041 -3.084 -2.783 -GXB C6 C20 C CR16 0 19.413 -3.260 -5.128 +GXB C3 C17 C CR16 0 20.623 -3.886 -4.886 +GXB C4 C18 C CR16 0 20.249 -3.714 -2.545 +GXB C5 C19 C CR16 0 19.040 -3.084 -2.783 +GXB C6 C20 C CR16 0 19.414 -3.258 -5.128 GXB C7 C21 C CR6 0 18.635 -2.784 -4.079 -GXB C8 C22 C C 0 17.312 -2.131 -4.421 -GXB N1 N4 N NH0 0 16.781 -1.108 -3.687 -GXB O1 O11 O O 0 16.672 -2.695 -5.311 -GXB C15 C23 C CH2 0 15.310 -0.927 -3.663 -GXB C16 C24 C CH2 0 17.580 -0.058 -3.007 -GXB C9 C25 C CH2 0 18.340 0.850 -3.971 -GXB N2 N2 N NH1 0 19.528 1.446 -3.360 -GXB C18 C26 C C 0 20.665 1.776 -4.002 -GXB C19 C27 C CH2 0 21.797 2.363 -3.183 -GXB O2 O12 O O 0 20.800 1.622 -5.225 -GXB C21 C28 C CH2 0 22.810 1.348 -2.740 -GXB C24 C29 C C 0 23.981 1.979 -2.016 -GXB O3 O13 O O 0 23.915 2.229 -0.807 -GXB N3 N6 N NH2 0 25.066 2.256 -2.731 +GXB C8 C22 C C 0 17.312 -2.130 -4.422 +GXB N1 N4 N NH0 0 16.782 -1.108 -3.687 +GXB O1 O11 O O 0 16.673 -2.693 -5.312 +GXB C15 C23 C CH2 0 15.311 -0.926 -3.663 +GXB C16 C24 C CH2 0 17.580 -0.058 -3.006 +GXB C9 C25 C CH2 0 18.340 0.851 -3.970 +GXB N2 N2 N NH1 0 19.528 1.447 -3.360 +GXB C18 C26 C C 0 20.664 1.778 -4.003 +GXB C19 C27 C CH2 0 21.796 2.364 -3.185 +GXB O2 O12 O O 0 20.798 1.625 -5.227 +GXB C21 C28 C CH2 0 22.808 1.348 -2.740 +GXB C24 C29 C C 0 23.979 1.979 -2.016 +GXB O3 O13 O O 0 23.913 2.229 -0.807 +GXB N3 N6 N NH2 0 25.064 2.256 -2.732 GXB C14 C30 C CH2 0 14.630 -1.786 -2.604 GXB N4 N7 N NH1 0 13.186 -1.575 -2.525 -GXB C25 C31 C C 0 12.343 -2.336 -1.805 -GXB C26 C32 C CH2 0 10.875 -1.969 -1.822 +GXB C25 C31 C C 0 12.344 -2.337 -1.804 +GXB C26 C32 C CH2 0 10.875 -1.970 -1.821 GXB C28 C33 C CH2 0 10.110 -2.601 -2.949 -GXB C29 C34 C C 0 8.645 -2.220 -2.976 +GXB C29 C34 C C 0 8.645 -2.220 -2.975 GXB N5 N5 N NH1 0 7.812 -2.897 -2.164 -GXB C31 C35 C CH2 0 6.369 -2.645 -2.074 -GXB C32 C36 C CH2 0 5.618 -3.701 -1.294 +GXB C31 C35 C CH2 0 6.369 -2.644 -2.074 +GXB C32 C36 C CH2 0 5.618 -3.701 -1.293 GXB O6 O14 O O2 0 6.062 -3.673 0.060 GXB C34 C37 C CH2 0 5.403 -4.484 1.025 GXB C35 C38 C CH2 0 6.142 -4.420 2.328 -GXB O15 O15 O O2 0 5.922 -3.156 2.944 +GXB O15 O15 O O2 0 5.921 -3.156 2.944 GXB C37 C81 C CH2 0 6.439 -2.919 4.250 GXB C38 C40 C CH2 0 6.162 -1.481 4.630 -GXB N6 N9 N NH1 0 4.742 -1.200 4.873 -GXB C40 C82 C C 0 4.266 0.012 5.209 +GXB N6 N9 N NH1 0 4.742 -1.200 4.872 +GXB C40 C82 C C 0 4.266 0.012 5.208 GXB C41 C42 C CH2 0 2.770 0.154 5.388 -GXB C42 C43 C CH2 0 2.294 -0.174 6.774 +GXB C42 C43 C CH2 0 2.294 -0.173 6.774 GXB C43 C44 C C 0 0.798 -0.028 6.947 -GXB N7 N10 N NH1 0 0.319 1.204 7.200 +GXB N7 N10 N NH1 0 0.319 1.204 7.199 GXB C45 C45 C CH2 0 -1.104 1.510 7.394 GXB C20 C85 C CH2 0 -1.351 2.878 7.991 -GXB O9 O16 O O2 0 -0.876 3.868 7.084 +GXB O9 O16 O O2 0 -0.875 3.868 7.084 GXB C39 C47 C CH2 0 -1.113 5.242 7.368 GXB C44 C97 C CH2 0 -0.394 6.098 6.368 GXB O10 O10 O O2 0 -1.063 6.037 5.114 -GXB C47 C49 C CH2 0 -0.631 6.885 4.054 -GXB C48 C50 C CH2 0 -1.396 6.525 2.799 -GXB N8 N8 N NH1 0 -2.843 6.747 2.911 -GXB C50 C86 C C 0 -3.687 6.764 1.864 -GXB C51 C51 C CH2 0 -5.153 7.009 2.151 -GXB C52 C52 C CH2 0 -5.897 5.771 2.562 -GXB C53 C53 C C 0 -7.364 6.009 2.848 +GXB C47 C49 C CH2 0 -0.631 6.884 4.053 +GXB C48 C50 C CH2 0 -1.396 6.524 2.799 +GXB N8 N8 N NH1 0 -2.843 6.746 2.911 +GXB C50 C86 C C 0 -3.688 6.763 1.864 +GXB C51 C51 C CH2 0 -5.153 7.009 2.152 +GXB C52 C52 C CH2 0 -5.897 5.770 2.562 +GXB C53 C53 C C 0 -7.364 6.008 2.848 GXB N9 N12 N NH1 0 -8.218 5.953 1.810 -GXB C55 C55 C CH2 0 -9.670 6.131 1.937 +GXB C55 C55 C CH2 0 -9.670 6.130 1.937 GXB C56 C56 C CH2 0 -10.412 6.006 0.625 GXB O13 O17 O O2 0 -10.384 4.644 0.210 GXB C58 C58 C CH2 0 -11.094 4.258 -0.961 GXB C59 C59 C CH2 0 -10.824 2.815 -1.264 GXB O17 O19 O O2 0 -11.480 1.994 -0.305 -GXB C61 C83 C CH2 0 -11.460 0.579 -0.469 -GXB C62 C62 C CH2 0 -12.115 -0.058 0.737 -GXB N10 N13 N NH1 0 -13.570 0.131 0.785 -GXB C49 C61 C C 0 -14.362 -0.396 1.736 +GXB C61 C83 C CH2 0 -11.461 0.579 -0.468 +GXB C62 C62 C CH2 0 -12.115 -0.057 0.738 +GXB N10 N13 N NH1 0 -13.571 0.131 0.785 +GXB C49 C61 C C 0 -14.363 -0.395 1.737 GXB C54 C54 C CH2 0 -15.843 -0.089 1.667 GXB C63 C63 C CH2 0 -16.617 -1.049 0.810 GXB C64 C64 C C 0 -18.095 -0.733 0.726 -GXB N11 N11 N NH1 0 -18.889 -1.192 1.710 -GXB C66 C66 C CH2 0 -20.335 -0.991 1.765 -GXB C67 C67 C CH2 0 -21.032 -1.804 2.851 -GXB N12 N15 N NH0 0 -22.466 -1.457 2.989 +GXB N11 N11 N NH1 0 -18.889 -1.191 1.711 +GXB C66 C66 C CH2 0 -20.335 -0.991 1.766 +GXB C67 C67 C CH2 0 -21.031 -1.804 2.851 +GXB N12 N15 N NH0 0 -22.465 -1.457 2.990 GXB C69 C69 C C 0 -23.369 -1.928 2.087 GXB C70 C70 C CH2 0 -22.899 -0.833 4.262 -GXB C71 C84 C CH2 0 -22.422 0.608 4.467 -GXB N13 N16 N NH1 0 -23.065 1.276 5.597 -GXB C74 C74 C C 0 -22.640 2.452 6.081 -GXB O4 O20 O O 0 12.738 -3.308 -1.144 -GXB O5 O21 O O 0 8.246 -1.314 -3.722 -GXB O7 O31 O O 0 5.013 0.989 5.371 -GXB O8 O23 O O 0 0.057 -1.018 6.850 -GXB O11 O24 O O 0 -3.299 6.582 0.700 -GXB O12 O25 O O 0 -7.748 6.247 4.002 -GXB O22 O26 O O 0 -13.912 -1.111 2.644 -GXB O23 O27 O O 0 -18.541 -0.070 -0.222 -GXB O24 O28 O O 0 -21.695 3.079 5.566 -GXB C33 C71 C CH3 0 -23.352 3.004 7.312 -GXB C30 C73 C CR6 0 -24.445 -1.045 1.490 +GXB C71 C84 C CH2 0 -22.423 0.608 4.467 +GXB N13 N16 N NH1 0 -23.066 1.277 5.596 +GXB C74 C74 C C 0 -22.641 2.452 6.081 +GXB O4 O20 O O 0 12.739 -3.309 -1.144 +GXB O5 O21 O O 0 8.247 -1.313 -3.721 +GXB O7 O31 O O 0 5.012 0.989 5.369 +GXB O8 O23 O O 0 0.057 -1.017 6.850 +GXB O11 O24 O O 0 -3.300 6.581 0.700 +GXB O12 O25 O O 0 -7.748 6.245 4.003 +GXB O22 O26 O O 0 -13.912 -1.109 2.645 +GXB O23 O27 O O 0 -18.541 -0.072 -0.223 +GXB O24 O28 O O 0 -21.694 3.079 5.567 +GXB C33 C71 C CH3 0 -23.353 3.004 7.312 +GXB C30 C73 C CR6 0 -24.444 -1.045 1.490 GXB O14 O29 O O 0 -23.217 -3.017 1.533 -GXB C57 C57 C CR16 0 -25.602 -1.629 0.988 -GXB C60 C60 C CR16 0 -24.265 0.318 1.286 -GXB C65 C65 C CR16 0 -25.254 1.085 0.696 -GXB C68 C68 C CR16 0 -26.592 -0.858 0.403 -GXB C72 C72 C CR6 0 -26.432 0.509 0.251 +GXB C57 C57 C CR16 0 -25.602 -1.630 0.989 +GXB C60 C60 C CR16 0 -24.264 0.317 1.285 +GXB C65 C65 C CR16 0 -25.253 1.085 0.696 +GXB C68 C68 C CR16 0 -26.592 -0.858 0.405 +GXB C72 C72 C CR6 0 -26.431 0.509 0.252 GXB N14 N14 N NR5 0 -27.063 1.792 -1.747 -GXB N15 N18 N NRD5 0 -26.839 3.090 -1.995 -GXB C76 C76 C CR15 0 -26.813 1.047 -2.837 -GXB N16 N19 N NRD5 0 -26.454 3.182 -3.251 -GXB C78 C78 C CR5 0 -26.425 1.937 -3.797 -GXB CBL CBL C CH2 0 -26.020 1.729 -5.218 +GXB N15 N18 N NRD5 0 -26.841 3.090 -1.995 +GXB C76 C76 C CR15 0 -26.813 1.046 -2.837 +GXB N16 N19 N NRD5 0 -26.456 3.182 -3.251 +GXB C78 C78 C CR5 0 -26.426 1.937 -3.797 +GXB CBL CBL C CH2 0 -26.021 1.729 -5.219 GXB OBL OBL O O2 0 -25.830 0.323 -5.477 -GXB CBA CBA C CT 0 -24.595 -0.274 -5.844 -GXB OBA OBA O O2 0 -23.565 -0.064 -4.871 +GXB CBA CBA C CT 0 -24.595 -0.273 -5.844 +GXB OBA OBA O O2 0 -23.565 -0.063 -4.871 GXB CBB CBB C CH2 0 -24.915 -1.746 -6.048 -GXB CBK CBK C C 0 -24.085 0.291 -7.195 -GXB OBK OBK O OC -1 -22.859 0.498 -7.374 +GXB CBK CBK C C 0 -24.085 0.292 -7.195 +GXB OBK OBK O OC -1 -22.860 0.499 -7.374 GXB OBM OBM O O 0 -24.895 0.536 -8.124 -GXB CBE CBE C CH1 0 -23.608 -0.748 -3.594 -GXB CBC CBC C CH1 0 -24.866 -2.618 -4.793 +GXB CBE CBE C CH1 0 -23.609 -0.748 -3.595 +GXB CBC CBC C CH1 0 -24.866 -2.618 -4.794 GXB CBD CBD C CH1 0 -23.647 -2.262 -3.885 -GXB OBC OBC O OH1 0 -26.106 -2.469 -4.100 +GXB OBC OBC O OH1 0 -26.107 -2.469 -4.100 GXB NBD NBD N NH1 0 -22.399 -2.767 -4.473 -GXB CBF CBF C C 0 -21.827 -3.944 -4.169 -GXB CBG CBG C CH3 0 -20.521 -4.262 -4.843 +GXB CBF CBF C C 0 -21.827 -3.944 -4.168 +GXB CBG CBG C CH3 0 -20.520 -4.262 -4.842 GXB OBF OBF O O 0 -22.333 -4.750 -3.390 GXB CBH CBH C CH1 0 -22.444 -0.253 -2.729 -GXB CBI CBI C CH1 0 -22.583 1.221 -2.299 +GXB CBI CBI C CH1 0 -22.582 1.221 -2.299 GXB OBH OBH O OH1 0 -22.264 -1.093 -1.576 -GXB CBJ CBJ C CH2 0 -21.528 1.738 -1.338 -GXB OBI OBI O OH1 0 -22.541 2.032 -3.479 -GXB OBJ OBJ O OH1 0 -21.740 3.111 -1.024 +GXB CBJ CBJ C CH2 0 -21.527 1.738 -1.339 +GXB OBI OBI O OH1 0 -22.541 2.033 -3.479 +GXB OBJ OBJ O OH1 0 -21.738 3.111 -1.026 GXB C10 C92 C CH2 0 -27.492 1.353 -0.412 GXB H1 H1 H H 0 29.338 -0.573 1.798 -GXB H2 H2 H H 0 31.270 -0.288 0.303 -GXB H3 H3 H H 0 32.040 -3.104 -0.881 -GXB H4 H4 H H 0 33.032 -2.317 0.084 -GXB H6 H6 H H 0 24.524 -4.702 -1.459 -GXB H7 H7 H H 0 31.678 3.372 2.107 -GXB H8 H8 H H 0 31.244 4.631 1.259 -GXB H9 H9 H H 0 32.401 3.691 0.742 -GXB H H H H 0 30.056 1.828 1.981 -GXB H11 H11 H H 0 28.889 1.139 -0.424 -GXB H12 H12 H H 0 27.492 1.276 2.090 -GXB H13 H13 H H 0 25.593 0.524 1.011 -GXB H14 H14 H H 0 26.298 0.577 -0.405 -GXB H15 H15 H H 0 30.345 -2.960 0.797 +GXB H2 H2 H H 0 31.270 -0.288 0.302 +GXB H3 H3 H H 0 32.038 -3.106 -0.881 +GXB H4 H4 H H 0 33.032 -2.317 0.081 +GXB H6 H6 H H 0 24.522 -4.702 -1.457 +GXB H7 H7 H H 0 31.680 3.370 2.107 +GXB H8 H8 H H 0 31.243 4.630 1.264 +GXB H9 H9 H H 0 32.400 3.694 0.742 +GXB H140 H140 H H 0 30.056 1.828 1.982 +GXB H11 H11 H H 0 28.890 1.139 -0.424 +GXB H12 H12 H H 0 27.492 1.276 2.089 +GXB H13 H13 H H 0 25.593 0.524 1.009 +GXB H14 H14 H H 0 26.299 0.577 -0.406 +GXB H15 H15 H H 0 30.346 -2.959 0.798 GXB H16 H16 H H 0 33.301 -4.486 0.252 -GXB H17 H17 H H 0 30.902 -2.097 2.679 +GXB H17 H17 H H 0 30.904 -2.095 2.679 GXB H18 H18 H H 0 30.407 -0.347 -1.652 GXB H20 H20 H H 0 27.498 3.235 1.174 -GXB H21 H21 H H 0 26.911 -3.141 -1.212 -GXB H22 H22 H H 0 26.838 -1.746 -1.951 -GXB H5 H5 H H 0 22.257 -5.458 -2.588 -GXB H10 H10 H H 0 22.629 -5.342 -4.122 -GXB H23 H23 H H 0 21.157 -4.163 -5.614 -GXB H24 H24 H H 0 20.525 -3.872 -1.656 -GXB H25 H25 H H 0 18.519 -2.799 -2.053 -GXB H26 H26 H H 0 19.155 -3.087 -6.017 -GXB H27 H27 H H 0 14.938 -1.154 -4.539 +GXB H21 H21 H H 0 26.911 -3.143 -1.211 +GXB H22 H22 H H 0 26.840 -1.749 -1.951 +GXB H5 H5 H H 0 22.256 -5.458 -2.587 +GXB H10 H10 H H 0 22.628 -5.342 -4.121 +GXB H23 H23 H H 0 21.158 -4.161 -5.614 +GXB H24 H24 H H 0 20.524 -3.873 -1.656 +GXB H25 H25 H H 0 18.518 -2.800 -2.053 +GXB H26 H26 H H 0 19.156 -3.085 -6.017 +GXB H27 H27 H H 0 14.938 -1.153 -4.539 GXB H28 H28 H H 0 15.092 0.013 -3.492 GXB H29 H29 H H 0 18.222 -0.481 -2.406 -GXB H30 H30 H H 0 16.995 0.499 -2.453 -GXB H31 H31 H H 0 17.746 1.567 -4.273 -GXB H32 H32 H H 0 18.608 0.336 -4.758 -GXB H33 H33 H H 0 19.486 1.615 -2.498 -GXB H34 H34 H H 0 21.428 2.806 -2.393 -GXB H35 H35 H H 0 22.250 3.044 -3.719 -GXB H36 H36 H H 0 23.133 0.858 -3.523 -GXB H37 H37 H H 0 22.376 0.706 -2.144 -GXB H38 H38 H H 0 25.767 2.621 -2.327 -GXB H39 H39 H H 0 25.115 2.093 -3.605 +GXB H30 H30 H H 0 16.995 0.499 -2.452 +GXB H31 H31 H H 0 17.745 1.569 -4.271 +GXB H32 H32 H H 0 18.607 0.337 -4.758 +GXB H33 H33 H H 0 19.487 1.615 -2.498 +GXB H34 H34 H H 0 21.428 2.809 -2.396 +GXB H35 H35 H H 0 22.251 3.044 -3.722 +GXB H36 H36 H H 0 23.131 0.857 -3.522 +GXB H37 H37 H H 0 22.372 0.708 -2.143 +GXB H38 H38 H H 0 25.765 2.621 -2.327 +GXB H39 H39 H H 0 25.112 2.093 -3.605 GXB H40 H40 H H 0 15.025 -1.590 -1.730 GXB H41 H41 H H 0 14.800 -2.730 -2.801 -GXB H42 H42 H H 0 12.845 -0.902 -2.977 -GXB H43 H43 H H 0 10.789 -0.997 -1.887 -GXB H44 H44 H H 0 10.471 -2.246 -0.975 +GXB H42 H42 H H 0 12.845 -0.903 -2.978 +GXB H43 H43 H H 0 10.789 -0.998 -1.886 +GXB H44 H44 H H 0 10.472 -2.247 -0.974 GXB H45 H45 H H 0 10.183 -3.574 -2.875 -GXB H46 H46 H H 0 10.520 -2.336 -3.797 +GXB H46 H46 H H 0 10.520 -2.336 -3.796 GXB H47 H47 H H 0 8.149 -3.524 -1.647 -GXB H48 H48 H H 0 6.004 -2.598 -2.981 -GXB H49 H49 H H 0 6.232 -1.774 -1.648 -GXB H50 H50 H H 0 5.787 -4.588 -1.684 -GXB H51 H51 H H 0 4.651 -3.523 -1.339 +GXB H48 H48 H H 0 6.004 -2.597 -2.981 +GXB H49 H49 H H 0 6.232 -1.773 -1.648 +GXB H50 H50 H H 0 5.787 -4.587 -1.685 +GXB H51 H51 H H 0 4.651 -3.522 -1.338 GXB H52 H52 H H 0 5.368 -5.417 0.715 GXB H53 H53 H H 0 4.481 -4.168 1.154 -GXB H54 H54 H H 0 7.103 -4.550 2.168 -GXB H55 H55 H H 0 5.827 -5.141 2.918 -GXB H58 H58 H H 0 7.409 -3.087 4.267 +GXB H54 H54 H H 0 7.103 -4.550 2.167 +GXB H55 H55 H H 0 5.828 -5.142 2.918 +GXB H58 H58 H H 0 7.409 -3.087 4.266 GXB H59 H59 H H 0 6.010 -3.523 4.897 GXB H60 H60 H H 0 6.476 -0.894 3.912 -GXB H61 H61 H H 0 6.665 -1.261 5.441 +GXB H61 H61 H H 0 6.665 -1.261 5.440 GXB H62 H62 H H 0 4.176 -1.869 4.798 -GXB H63 H63 H H 0 2.316 -0.434 4.752 -GXB H64 H64 H H 0 2.514 1.074 5.178 -GXB H65 H65 H H 0 2.747 0.414 7.412 -GXB H66 H66 H H 0 2.548 -1.094 6.986 -GXB H67 H67 H H 0 0.887 1.874 7.242 +GXB H63 H63 H H 0 2.316 -0.434 4.751 +GXB H64 H64 H H 0 2.514 1.074 5.177 +GXB H65 H65 H H 0 2.747 0.415 7.411 +GXB H66 H66 H H 0 2.549 -1.094 6.986 +GXB H67 H67 H H 0 0.887 1.875 7.241 GXB H68 H68 H H 0 -1.492 0.831 7.983 GXB H69 H69 H H 0 -1.556 1.452 6.527 -GXB H70 H70 H H 0 -0.881 2.957 8.851 +GXB H70 H70 H H 0 -0.882 2.956 8.851 GXB H71 H71 H H 0 -2.314 3.001 8.153 GXB H72 H72 H H 0 -0.794 5.459 8.273 GXB H73 H73 H H 0 -2.077 5.430 7.328 GXB H74 H74 H H 0 0.531 5.780 6.268 GXB H75 H75 H H 0 -0.367 7.027 6.692 GXB H76 H76 H H 0 0.334 6.770 3.898 -GXB H77 H77 H H 0 -0.796 7.826 4.286 +GXB H77 H77 H H 0 -0.796 7.825 4.286 GXB H78 H78 H H 0 -1.242 5.581 2.588 -GXB H79 H79 H H 0 -1.055 7.061 2.054 -GXB H80 H80 H H 0 -3.174 6.864 3.718 -GXB H81 H81 H H 0 -5.574 7.379 1.350 -GXB H82 H82 H H 0 -5.230 7.675 2.863 -GXB H83 H83 H H 0 -5.476 5.403 3.364 -GXB H84 H84 H H 0 -5.816 5.104 1.852 +GXB H79 H79 H H 0 -1.055 7.060 2.054 +GXB H80 H80 H H 0 -3.174 6.863 3.718 +GXB H81 H81 H H 0 -5.574 7.379 1.351 +GXB H82 H82 H H 0 -5.230 7.675 2.864 +GXB H83 H83 H H 0 -5.476 5.402 3.364 +GXB H84 H84 H H 0 -5.816 5.103 1.851 GXB H85 H85 H H 0 -7.895 5.807 1.005 GXB H86 H86 H H 0 -9.842 7.015 2.320 GXB H87 H87 H H 0 -10.011 5.460 2.563 GXB H88 H88 H H 0 -9.985 6.575 -0.055 -GXB H89 H89 H H 0 -11.342 6.308 0.739 -GXB H90 H90 H H 0 -10.812 4.812 -1.724 +GXB H89 H89 H H 0 -11.342 6.307 0.739 +GXB H90 H90 H H 0 -10.812 4.811 -1.724 GXB H91 H91 H H 0 -12.059 4.390 -0.825 GXB H92 H92 H H 0 -9.855 2.650 -1.238 GXB H93 H93 H H 0 -11.149 2.604 -2.168 -GXB H94 H94 H H 0 -10.533 0.259 -0.552 -GXB H95 H95 H H 0 -11.948 0.327 -1.285 -GXB H96 H96 H H 0 -11.727 0.323 1.551 -GXB H97 H97 H H 0 -11.927 -1.018 0.735 -GXB H98 H98 H H 0 -13.939 0.615 0.150 -GXB H99 H99 H H 0 -15.965 0.816 1.318 +GXB H94 H94 H H 0 -10.534 0.259 -0.551 +GXB H95 H95 H H 0 -11.948 0.327 -1.284 +GXB H96 H96 H H 0 -11.727 0.324 1.552 +GXB H97 H97 H H 0 -11.927 -1.018 0.736 +GXB H98 H98 H H 0 -13.939 0.614 0.149 +GXB H99 H99 H H 0 -15.965 0.817 1.318 GXB H100 H100 H H 0 -16.211 -0.109 2.573 -GXB H101 H101 H H 0 -16.505 -1.952 1.167 +GXB H101 H101 H H 0 -16.504 -1.952 1.167 GXB H102 H102 H H 0 -16.241 -1.037 -0.093 -GXB H103 H103 H H 0 -18.510 -1.634 2.369 -GXB H104 H104 H H 0 -20.718 -1.229 0.896 -GXB H105 H105 H H 0 -20.514 -0.040 1.915 +GXB H103 H103 H H 0 -18.509 -1.633 2.370 +GXB H104 H104 H H 0 -20.718 -1.228 0.896 +GXB H105 H105 H H 0 -20.514 -0.040 1.916 GXB H106 H106 H H 0 -20.569 -1.654 3.702 GXB H107 H107 H H 0 -20.948 -2.755 2.636 -GXB H132 H132 H H 0 -22.571 -1.378 5.008 -GXB H133 H133 H H 0 -23.878 -0.843 4.303 +GXB H132 H132 H H 0 -22.571 -1.377 5.008 +GXB H133 H133 H H 0 -23.878 -0.843 4.304 GXB H134 H134 H H 0 -22.596 1.125 3.657 -GXB H135 H135 H H 0 -21.455 0.607 4.614 -GXB H136 H136 H H 0 -23.767 0.887 5.956 -GXB H139 H139 H H 0 -23.950 2.337 7.682 -GXB H137 H137 H H 0 -23.864 3.789 7.066 -GXB H138 H138 H H 0 -22.697 3.249 7.982 -GXB H108 H108 H H 0 -25.745 -2.554 1.098 -GXB H110 H110 H H 0 -23.478 0.733 1.586 -GXB H109 H109 H H 0 -25.123 2.014 0.595 -GXB H57 H57 H H 0 -27.386 -1.271 0.102 -GXB H56 H56 H H 0 -26.889 0.111 -2.912 -GXB H128 H128 H H 0 -25.196 2.219 -5.396 -GXB H129 H129 H H 0 -26.712 2.078 -5.810 -GXB H121 H121 H H 0 -24.280 -2.117 -6.699 -GXB H123 H123 H H 0 -25.811 -1.821 -6.444 +GXB H135 H135 H H 0 -21.455 0.607 4.615 +GXB H136 H136 H H 0 -23.768 0.888 5.955 +GXB H139 H139 H H 0 -23.949 2.336 7.683 +GXB H137 H137 H H 0 -23.868 3.788 7.064 +GXB H138 H138 H H 0 -22.698 3.253 7.981 +GXB H108 H108 H H 0 -25.746 -2.554 1.100 +GXB H110 H110 H H 0 -23.477 0.733 1.585 +GXB H109 H109 H H 0 -25.122 2.014 0.594 +GXB H57 H57 H H 0 -27.386 -1.271 0.104 +GXB H56 H56 H H 0 -26.888 0.110 -2.911 +GXB H128 H128 H H 0 -25.197 2.219 -5.396 +GXB H129 H129 H H 0 -26.713 2.077 -5.810 +GXB H121 H121 H H 0 -24.279 -2.117 -6.700 +GXB H123 H123 H H 0 -25.810 -1.821 -6.445 GXB H119 H119 H H 0 -24.452 -0.519 -3.139 GXB H120 H120 H H 0 -24.778 -3.569 -5.076 -GXB H118 H118 H H 0 -23.794 -2.720 -3.017 -GXB H122 H122 H H 0 -26.177 -3.052 -3.495 -GXB H140 H140 H H 0 -22.038 -2.258 -5.079 -GXB H124 H124 H H 0 -20.173 -3.491 -5.316 -GXB H125 H125 H H 0 -20.653 -4.986 -5.473 -GXB H126 H126 H H 0 -19.875 -4.538 -4.175 +GXB H118 H118 H H 0 -23.795 -2.720 -3.017 +GXB H122 H122 H H 0 -26.178 -3.052 -3.496 +GXB H141 H141 H H 0 -22.038 -2.259 -5.079 +GXB H124 H124 H H 0 -20.171 -3.490 -5.312 +GXB H125 H125 H H 0 -20.654 -4.984 -5.475 +GXB H126 H126 H H 0 -19.876 -4.542 -4.175 GXB H114 H114 H H 0 -21.614 -0.339 -3.263 -GXB H115 H115 H H 0 -23.471 1.356 -1.878 +GXB H115 H115 H H 0 -23.470 1.356 -1.878 GXB H113 H113 H H 0 -22.941 -1.077 -1.030 -GXB H116 H116 H H 0 -20.636 1.636 -1.739 -GXB H117 H117 H H 0 -21.552 1.215 -0.505 +GXB H116 H116 H H 0 -20.635 1.635 -1.741 +GXB H117 H117 H H 0 -21.551 1.216 -0.506 GXB H112 H112 H H 0 -22.825 2.836 -3.319 -GXB H111 H111 H H 0 -21.140 3.363 -0.484 +GXB H111 H111 H H 0 -21.137 3.364 -0.486 GXB H131 H131 H H 0 -27.676 2.138 0.144 -GXB H130 H130 H H 0 -28.322 0.840 -0.495 +GXB H130 H130 H H 0 -28.322 0.840 -0.494 loop_ _chem_comp_acedrg.comp_id @@ -472,7 +472,7 @@ GXB H6 H(C[5a]C[5a]N[5a]) GXB H7 H(CCHH) GXB H8 H(CCHH) GXB H9 H(CCHH) -GXB H H(NC[6]C) +GXB H140 H(NC[6]C) GXB H11 H(C[6]C[6]2N) GXB H12 H(C[6]C[6]2O) GXB H13 H(C[6]C[6]2H) @@ -590,7 +590,7 @@ GXB H119 H(C[6]C[6]O[6]C) GXB H120 H(C[6]C[6]2O) GXB H118 H(C[6]C[6]2N) GXB H122 H(OC[6]) -GXB H140 H(NC[6]C) +GXB H141 H(NC[6]C) GXB H124 H(CCHH) GXB H125 H(CCHH) GXB H126 H(CCHH) @@ -777,7 +777,7 @@ GXB C27 H6 SINGLE n 1.085 0.0150 0.942 0.0200 GXB CAG H7 SINGLE n 1.092 0.0100 0.969 0.0173 GXB CAG H8 SINGLE n 1.092 0.0100 0.969 0.0173 GXB CAG H9 SINGLE n 1.092 0.0100 0.969 0.0173 -GXB NAD H SINGLE n 1.013 0.0120 0.863 0.0200 +GXB NAD H140 SINGLE n 1.013 0.0120 0.863 0.0200 GXB CAD H11 SINGLE n 1.092 0.0100 0.992 0.0112 GXB CAC H12 SINGLE n 1.092 0.0100 0.996 0.0150 GXB CAB H13 SINGLE n 1.092 0.0100 0.982 0.0133 @@ -895,7 +895,7 @@ GXB CBE H119 SINGLE n 1.092 0.0100 0.985 0.0100 GXB CBC H120 SINGLE n 1.092 0.0100 0.996 0.0150 GXB CBD H118 SINGLE n 1.092 0.0100 0.992 0.0112 GXB OBC H122 SINGLE n 0.972 0.0180 0.840 0.0200 -GXB NBD H140 SINGLE n 1.013 0.0120 0.863 0.0200 +GXB NBD H141 SINGLE n 1.013 0.0120 0.863 0.0200 GXB CBG H124 SINGLE n 1.092 0.0100 0.969 0.0173 GXB CBG H125 SINGLE n 1.092 0.0100 0.969 0.0173 GXB CBG H126 SINGLE n 1.092 0.0100 0.969 0.0173 @@ -951,8 +951,8 @@ GXB NAD CAF CAG 115.977 1.50 GXB NAD CAF OAF 122.171 1.50 GXB CAG CAF OAF 121.852 1.50 GXB CAD NAD CAF 123.006 1.50 -GXB CAD NAD H 117.916 3.00 -GXB CAF NAD H 119.078 3.00 +GXB CAD NAD H140 117.916 3.00 +GXB CAF NAD H140 119.078 3.00 GXB CAE CAD NAD 111.140 1.50 GXB CAE CAD CAC 109.833 1.50 GXB CAE CAD H11 107.618 2.34 @@ -1404,8 +1404,8 @@ GXB CBE CBD H118 107.618 2.34 GXB NBD CBD H118 107.903 1.50 GXB CBC OBC H122 108.689 3.00 GXB CBD NBD CBF 123.006 1.50 -GXB CBD NBD H140 117.916 3.00 -GXB CBF NBD H140 119.078 3.00 +GXB CBD NBD H141 117.916 3.00 +GXB CBF NBD H141 119.078 3.00 GXB NBD CBF CBG 115.977 1.50 GXB NBD CBF OBF 122.171 1.50 GXB CBG CBF OBF 121.852 1.50 @@ -1662,7 +1662,7 @@ GXB plan-5 NAD 0.020 GXB plan-5 OAF 0.020 GXB plan-6 CAD 0.020 GXB plan-6 CAF 0.020 -GXB plan-6 H 0.020 +GXB plan-6 H140 0.020 GXB plan-6 NAD 0.020 GXB plan-7 CAA 0.020 GXB plan-7 CAK 0.020 @@ -1778,7 +1778,7 @@ GXB plan-34 OBK 0.020 GXB plan-34 OBM 0.020 GXB plan-35 CBD 0.020 GXB plan-35 CBF 0.020 -GXB plan-35 H140 0.020 +GXB plan-35 H141 0.020 GXB plan-35 NBD 0.020 GXB plan-36 CBF 0.020 GXB plan-36 CBG 0.020 @@ -1843,7 +1843,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GXB acedrg 314 "dictionary generator" +GXB acedrg 317 "dictionary generator" GXB acedrg_database 12 "data source" GXB rdkit 2023.03.3 "Chemoinformatics tool" -GXB servalcat 0.4.102 'optimization tool' +GXB servalcat 0.4.83 'optimization tool' diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index 42a441f3c6..fc96792406 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -26348,7 +26348,6 @@ ONK ONK 'N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]- ONL ONL 5-OXO-L-NORLEUCINE peptide 21 10 . ONM ONM "3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE" NON-POLYMER 61 42 . ONN ONN '2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid' NON-POLYMER 70 38 . -ONO ONO '2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOICACID' NON-POLYMER 69 39 . ONP ONP 'O-NITROPHENYL AMINOETHYLDIPHOSPHATE' NON-POLYMER 34 25 . ONQ ONQ '~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide' NON-POLYMER 27 15 . ONR ONR 4-chloro-2-isoxazol-5-yl-phenol NON-POLYMER 19 13 . diff --git a/o/ONO.cif b/o/ONO.cif deleted file mode 100644 index 13ba813778..0000000000 --- a/o/ONO.cif +++ /dev/null @@ -1,442 +0,0 @@ -# -data_comp_list -loop_ -_chem_comp.id -_chem_comp.three_letter_code -_chem_comp.name -_chem_comp.group -_chem_comp.number_atoms_all -_chem_comp.number_atoms_nh -_chem_comp.desc_level -ONO ONO "2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID" NON-POLYMER 69 39 . -# -data_comp_ONO -# -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.type_energy -_chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -ONO O32 O O 0 25.028 25.227 28.017 -ONO C30 C C 0 23.987 24.652 27.694 -ONO N31 N NH1 0 23.304 24.973 26.582 -ONO C34 C CH1 0 23.857 25.793 25.505 -ONO C66 C C1 0 22.852 26.897 25.126 -ONO O67 O O 0 21.684 26.662 25.063 -ONO C35 C CT 0 24.307 24.927 24.283 -ONO C62 C CH3 0 24.970 25.813 23.221 -ONO C37 C CH3 0 25.327 23.871 24.727 -ONO C36 C CH3 0 23.118 24.202 23.642 -ONO C24 C CR6 0 23.517 23.459 28.487 -ONO C23 C CR16 0 23.819 23.392 29.846 -ONO C22 C CR16 0 23.425 22.299 30.598 -ONO C25 C CR16 0 22.834 22.393 27.899 -ONO C26 C CR6 0 22.433 21.293 28.652 -ONO C27 C C 0 21.684 20.195 27.936 -ONO O29 O OC -1 22.310 19.509 27.108 -ONO O28 O O 0 20.482 20.036 28.214 -ONO C21 C CR6 0 22.711 21.238 30.031 -ONO C20 C CR6 0 22.344 20.067 30.887 -ONO C19 C CR16 0 21.236 20.144 31.733 -ONO C18 C CR16 0 20.902 19.078 32.531 -ONO C17 C CR6 0 21.707 17.942 32.458 -ONO O44 O O2 0 21.352 16.910 33.267 -ONO C58 C CH3 0 21.722 15.568 32.905 -ONO N16 N NRD6 0 22.773 17.844 31.679 -ONO C15 C CR6 0 23.109 18.880 30.882 -ONO C13 C C 0 24.338 18.684 30.027 -ONO O14 O O 0 25.103 19.623 29.817 -ONO N7 N NH1 0 24.525 17.418 29.561 -ONO C1 C CR6 0 25.605 16.916 28.797 -ONO C6 C CR16 0 26.917 17.281 29.081 -ONO C5 C CR16 0 27.963 16.786 28.319 -ONO C4 C CR6 0 27.730 15.916 27.262 -ONO C8 C CH1 0 28.902 15.384 26.448 -ONO N10 N NT2 0 29.413 14.134 27.017 -ONO N9 N NT2 0 28.573 15.234 25.024 -ONO C3 C CR16 0 26.418 15.549 26.988 -ONO C2 C CR16 0 25.364 16.042 27.743 -ONO H31 H H 0 22.475 24.714 26.502 -ONO H34 H H 0 24.674 26.243 25.836 -ONO H66 H H 0 23.170 27.770 24.941 -ONO H621 H H 0 25.414 25.256 22.558 -ONO H622 H H 0 25.626 26.393 23.645 -ONO H623 H H 0 24.296 26.358 22.779 -ONO H371 H H 0 24.891 23.216 25.300 -ONO H372 H H 0 26.047 24.302 25.220 -ONO H373 H H 0 25.694 23.420 23.947 -ONO H361 H H 0 23.444 23.578 22.970 -ONO H362 H H 0 22.527 24.848 23.219 -ONO H363 H H 0 22.627 23.712 24.323 -ONO H23 H H 0 24.287 24.095 30.261 -ONO H22 H H 0 23.630 22.273 31.513 -ONO H25 H H 0 22.628 22.420 26.977 -ONO H19 H H 0 20.715 20.931 31.748 -ONO H18 H H 0 20.144 19.110 33.110 -ONO H581 H H 0 22.680 15.453 33.022 -ONO H582 H H 0 21.485 15.403 31.978 -ONO H583 H H 0 21.250 14.940 33.476 -ONO HN7 H H 0 23.895 16.840 29.759 -ONO H6 H H 0 27.096 17.872 29.791 -ONO H5 H H 0 28.849 17.040 28.517 -ONO H8 H H 0 29.614 16.070 26.524 -ONO H101 H H 0 28.819 13.457 26.930 -ONO H102 H H 0 30.180 13.870 26.616 -ONO HN91 H H 0 28.232 15.996 24.674 -ONO HN92 H H 0 29.300 15.016 24.532 -ONO H3 H H 0 26.246 14.957 26.275 -ONO H2 H H 0 24.480 15.786 27.542 -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -ONO O32 C30 DOUBLE n 1.230 0.0114 1.230 0.0114 -ONO C30 N31 SINGLE n 1.337 0.0101 1.337 0.0101 -ONO C30 C24 SINGLE n 1.502 0.0100 1.502 0.0100 -ONO N31 C34 SINGLE n 1.456 0.0100 1.456 0.0100 -ONO C34 C66 SINGLE n 1.539 0.0100 1.539 0.0100 -ONO C34 C35 SINGLE n 1.559 0.0100 1.559 0.0100 -ONO C66 O67 DOUBLE n 1.191 0.0200 1.191 0.0200 -ONO C35 C62 SINGLE n 1.531 0.0109 1.531 0.0109 -ONO C35 C37 SINGLE n 1.531 0.0109 1.531 0.0109 -ONO C35 C36 SINGLE n 1.531 0.0109 1.531 0.0109 -ONO C24 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 -ONO C24 C25 SINGLE y 1.390 0.0100 1.390 0.0100 -ONO C23 C22 SINGLE y 1.382 0.0101 1.382 0.0101 -ONO C22 C21 DOUBLE y 1.396 0.0100 1.396 0.0100 -ONO C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -ONO C26 C27 SINGLE n 1.508 0.0126 1.508 0.0126 -ONO C26 C21 SINGLE y 1.401 0.0112 1.401 0.0112 -ONO C27 O29 SINGLE n 1.244 0.0200 1.244 0.0200 -ONO C27 O28 DOUBLE n 1.244 0.0200 1.244 0.0200 -ONO C21 C20 SINGLE n 1.494 0.0100 1.494 0.0100 -ONO C20 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -ONO C20 C15 SINGLE y 1.396 0.0132 1.396 0.0132 -ONO C19 C18 SINGLE y 1.370 0.0100 1.370 0.0100 -ONO C18 C17 DOUBLE y 1.390 0.0126 1.390 0.0126 -ONO C17 O44 SINGLE n 1.355 0.0100 1.355 0.0100 -ONO C17 N16 SINGLE y 1.317 0.0100 1.317 0.0100 -ONO O44 C58 SINGLE n 1.435 0.0110 1.435 0.0110 -ONO N16 C15 DOUBLE y 1.343 0.0100 1.343 0.0100 -ONO C15 C13 SINGLE n 1.504 0.0100 1.504 0.0100 -ONO C13 O14 DOUBLE n 1.228 0.0106 1.228 0.0106 -ONO C13 N7 SINGLE n 1.352 0.0123 1.352 0.0123 -ONO N7 C1 SINGLE n 1.411 0.0105 1.411 0.0105 -ONO C1 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -ONO C1 C2 SINGLE y 1.386 0.0100 1.386 0.0100 -ONO C6 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -ONO C5 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 -ONO C4 C8 SINGLE n 1.521 0.0100 1.521 0.0100 -ONO C4 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -ONO C8 N10 SINGLE n 1.469 0.0200 1.469 0.0200 -ONO C8 N9 SINGLE n 1.469 0.0200 1.469 0.0200 -ONO C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 -ONO N31 H31 SINGLE n 1.016 0.0100 0.872 0.0200 -ONO C34 H34 SINGLE n 1.089 0.0100 0.991 0.0200 -ONO C66 H66 SINGLE n 1.082 0.0130 0.947 0.0200 -ONO C62 H621 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C62 H622 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C62 H623 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C37 H371 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C37 H372 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C37 H373 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C36 H361 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C36 H362 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C36 H363 SINGLE n 1.089 0.0100 0.973 0.0146 -ONO C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -ONO C22 H22 SINGLE n 1.082 0.0130 0.938 0.0152 -ONO C25 H25 SINGLE n 1.082 0.0130 0.946 0.0200 -ONO C19 H19 SINGLE n 1.082 0.0130 0.944 0.0171 -ONO C18 H18 SINGLE n 1.082 0.0130 0.954 0.0100 -ONO C58 H581 SINGLE n 1.089 0.0100 0.971 0.0157 -ONO C58 H582 SINGLE n 1.089 0.0100 0.971 0.0157 -ONO C58 H583 SINGLE n 1.089 0.0100 0.971 0.0157 -ONO N7 HN7 SINGLE n 1.016 0.0100 0.876 0.0200 -ONO C6 H6 SINGLE n 1.082 0.0130 0.942 0.0183 -ONO C5 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -ONO C8 H8 SINGLE n 1.089 0.0100 0.991 0.0131 -ONO N10 H101 SINGLE n 1.036 0.0160 0.905 0.0200 -ONO N10 H102 SINGLE n 1.036 0.0160 0.905 0.0200 -ONO N9 HN91 SINGLE n 1.036 0.0160 0.905 0.0200 -ONO N9 HN92 SINGLE n 1.036 0.0160 0.905 0.0200 -ONO C3 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -ONO C2 H2 SINGLE n 1.082 0.0130 0.942 0.0183 -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -ONO O32 C30 N31 122.394 1.50 -ONO O32 C30 C24 120.865 1.50 -ONO N31 C30 C24 116.740 1.50 -ONO C30 N31 C34 121.852 1.50 -ONO C30 N31 H31 119.360 1.94 -ONO C34 N31 H31 118.788 1.91 -ONO N31 C34 C66 110.522 1.86 -ONO N31 C34 C35 111.308 2.28 -ONO N31 C34 H34 108.209 1.50 -ONO C66 C34 C35 111.511 2.91 -ONO C66 C34 H34 108.186 1.50 -ONO C35 C34 H34 106.840 1.50 -ONO C34 C66 O67 120.289 1.60 -ONO C34 C66 H66 119.547 2.53 -ONO O67 C66 H66 120.163 1.50 -ONO C34 C35 C62 109.638 1.92 -ONO C34 C35 C37 109.638 1.92 -ONO C34 C35 C36 109.638 1.92 -ONO C62 C35 C37 108.477 1.50 -ONO C62 C35 C36 108.477 1.50 -ONO C37 C35 C36 108.477 1.50 -ONO C35 C62 H621 109.547 1.50 -ONO C35 C62 H622 109.547 1.50 -ONO C35 C62 H623 109.547 1.50 -ONO H621 C62 H622 109.377 1.50 -ONO H621 C62 H623 109.377 1.50 -ONO H622 C62 H623 109.377 1.50 -ONO C35 C37 H371 109.547 1.50 -ONO C35 C37 H372 109.547 1.50 -ONO C35 C37 H373 109.547 1.50 -ONO H371 C37 H372 109.377 1.50 -ONO H371 C37 H373 109.377 1.50 -ONO H372 C37 H373 109.377 1.50 -ONO C35 C36 H361 109.547 1.50 -ONO C35 C36 H362 109.547 1.50 -ONO C35 C36 H363 109.547 1.50 -ONO H361 C36 H362 109.377 1.50 -ONO H361 C36 H363 109.377 1.50 -ONO H362 C36 H363 109.377 1.50 -ONO C30 C24 C23 120.191 2.80 -ONO C30 C24 C25 120.419 2.64 -ONO C23 C24 C25 119.390 1.50 -ONO C24 C23 C22 120.462 1.50 -ONO C24 C23 H23 119.908 1.50 -ONO C22 C23 H23 119.630 1.50 -ONO C23 C22 C21 121.519 1.50 -ONO C23 C22 H22 119.340 1.50 -ONO C21 C22 H22 119.140 1.50 -ONO C24 C25 C26 120.599 1.50 -ONO C24 C25 H25 119.827 1.50 -ONO C26 C25 H25 119.574 1.50 -ONO C25 C26 C27 117.912 1.50 -ONO C25 C26 C21 120.042 1.50 -ONO C27 C26 C21 122.046 1.55 -ONO C26 C27 O29 117.820 1.50 -ONO C26 C27 O28 117.820 1.50 -ONO O29 C27 O28 124.360 1.50 -ONO C22 C21 C26 117.988 1.50 -ONO C22 C21 C20 119.956 1.52 -ONO C26 C21 C20 122.056 1.60 -ONO C21 C20 C19 119.793 1.52 -ONO C21 C20 C15 121.114 1.74 -ONO C19 C20 C15 119.093 1.85 -ONO C20 C19 C18 120.660 1.50 -ONO C20 C19 H19 119.250 1.50 -ONO C18 C19 H19 120.090 1.50 -ONO C19 C18 C17 117.921 1.50 -ONO C19 C18 H18 121.094 1.50 -ONO C17 C18 H18 120.985 1.50 -ONO C18 C17 O44 116.726 2.52 -ONO C18 C17 N16 123.917 1.50 -ONO O44 C17 N16 119.358 1.50 -ONO C17 O44 C58 117.596 1.50 -ONO O44 C58 H581 109.390 1.50 -ONO O44 C58 H582 109.390 1.50 -ONO O44 C58 H583 109.390 1.50 -ONO H581 C58 H582 109.509 1.50 -ONO H581 C58 H583 109.509 1.50 -ONO H582 C58 H583 109.509 1.50 -ONO C17 N16 C15 117.778 1.50 -ONO C20 C15 N16 120.631 1.50 -ONO C20 C15 C13 122.700 2.51 -ONO N16 C15 C13 116.669 1.50 -ONO C15 C13 O14 120.852 1.50 -ONO C15 C13 N7 113.776 1.50 -ONO O14 C13 N7 125.372 1.50 -ONO C13 N7 C1 128.122 1.50 -ONO C13 N7 HN7 115.558 1.81 -ONO C1 N7 HN7 116.320 1.66 -ONO N7 C1 C6 120.297 2.93 -ONO N7 C1 C2 120.297 2.93 -ONO C6 C1 C2 119.407 1.50 -ONO C1 C6 C5 120.100 1.50 -ONO C1 C6 H6 119.850 1.50 -ONO C5 C6 H6 120.050 1.50 -ONO C6 C5 C4 120.857 1.50 -ONO C6 C5 H5 120.075 1.50 -ONO C4 C5 H5 119.068 2.86 -ONO C5 C4 C8 120.660 2.46 -ONO C5 C4 C3 118.679 1.50 -ONO C8 C4 C3 120.660 2.46 -ONO C4 C8 N10 112.424 2.20 -ONO C4 C8 N9 112.424 2.20 -ONO C4 C8 H8 106.537 1.50 -ONO N10 C8 N9 114.119 2.88 -ONO N10 C8 H8 109.140 1.50 -ONO N9 C8 H8 109.140 1.50 -ONO C8 N10 H101 111.861 3.00 -ONO C8 N10 H102 111.861 3.00 -ONO H101 N10 H102 107.163 3.00 -ONO C8 N9 HN91 111.861 3.00 -ONO C8 N9 HN92 111.861 3.00 -ONO HN91 N9 HN92 107.163 3.00 -ONO C4 C3 C2 120.857 1.50 -ONO C4 C3 H3 119.068 2.86 -ONO C2 C3 H3 120.075 1.50 -ONO C1 C2 C3 120.100 1.50 -ONO C1 C2 H2 119.850 1.50 -ONO C3 C2 H2 120.050 1.50 -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 -ONO const_38 C22 C23 C24 C30 180.000 10.0 2 -ONO const_59 C30 C24 C25 C26 180.000 10.0 2 -ONO const_41 C21 C22 C23 C24 0.000 10.0 2 -ONO const_45 C26 C21 C22 C23 0.000 10.0 2 -ONO const_54 C24 C25 C26 C27 180.000 10.0 2 -ONO sp2_sp2_9 C25 C26 C27 O29 180.000 5.0 2 -ONO const_50 C22 C21 C26 C27 180.000 10.0 2 -ONO sp2_sp2_13 C19 C20 C21 C22 180.000 5.0 2 -ONO const_sp2_sp2_2 C18 C19 C20 C21 180.000 5.0 2 -ONO const_64 C13 C15 C20 C21 0.000 10.0 2 -ONO sp2_sp2_6 C23 C24 C30 O32 0.000 5.0 2 -ONO sp2_sp2_3 O32 C30 N31 C34 0.000 5.0 2 -ONO const_sp2_sp2_5 C17 C18 C19 C20 0.000 5.0 2 -ONO const_11 O44 C17 C18 C19 180.000 10.0 2 -ONO sp2_sp2_17 C18 C17 O44 C58 180.000 5.0 2 -ONO const_14 O44 C17 N16 C15 180.000 10.0 2 -ONO sp3_sp3_38 H581 C58 O44 C17 -60.000 10.0 3 -ONO const_16 C13 C15 N16 C17 180.000 10.0 2 -ONO sp2_sp2_21 O14 C13 C15 C20 0.000 5.0 2 -ONO sp2_sp2_25 O14 C13 N7 C1 0.000 5.0 2 -ONO sp2_sp2_27 C6 C1 N7 C13 180.000 5.0 2 -ONO sp2_sp3_1 C30 N31 C34 C66 0.000 10.0 6 -ONO const_19 N7 C1 C6 C5 180.000 10.0 2 -ONO const_67 N7 C1 C2 C3 180.000 10.0 2 -ONO const_21 C4 C5 C6 C1 0.000 10.0 2 -ONO const_27 C8 C4 C5 C6 180.000 10.0 2 -ONO sp2_sp3_14 C5 C4 C8 N10 -90.000 10.0 6 -ONO const_30 C2 C3 C4 C8 180.000 10.0 2 -ONO sp3_sp3_43 N9 C8 N10 H101 60.000 10.0 3 -ONO sp3_sp3_47 N10 C8 N9 HN91 180.000 10.0 3 -ONO const_33 C1 C2 C3 C4 0.000 10.0 2 -ONO sp2_sp3_7 O67 C66 C34 N31 0.000 10.0 6 -ONO sp3_sp3_2 N31 C34 C35 C62 -60.000 10.0 3 -ONO sp3_sp3_10 C34 C35 C62 H621 180.000 10.0 3 -ONO sp3_sp3_22 C34 C35 C37 H371 60.000 10.0 3 -ONO sp3_sp3_28 C34 C35 C36 H361 180.000 10.0 3 -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ONO chir_1 C34 N31 C66 C35 positive -ONO chir_2 C35 C34 C62 C37 both -ONO chir_3 C8 N10 N9 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 -ONO plan-1 C20 0.020 -ONO plan-1 C21 0.020 -ONO plan-1 C22 0.020 -ONO plan-1 C23 0.020 -ONO plan-1 C24 0.020 -ONO plan-1 C25 0.020 -ONO plan-1 C26 0.020 -ONO plan-1 C27 0.020 -ONO plan-1 C30 0.020 -ONO plan-1 H22 0.020 -ONO plan-1 H23 0.020 -ONO plan-1 H25 0.020 -ONO plan-2 C13 0.020 -ONO plan-2 C15 0.020 -ONO plan-2 C17 0.020 -ONO plan-2 C18 0.020 -ONO plan-2 C19 0.020 -ONO plan-2 C20 0.020 -ONO plan-2 C21 0.020 -ONO plan-2 H18 0.020 -ONO plan-2 H19 0.020 -ONO plan-2 N16 0.020 -ONO plan-2 O44 0.020 -ONO plan-3 C1 0.020 -ONO plan-3 C2 0.020 -ONO plan-3 C3 0.020 -ONO plan-3 C4 0.020 -ONO plan-3 C5 0.020 -ONO plan-3 C6 0.020 -ONO plan-3 C8 0.020 -ONO plan-3 H2 0.020 -ONO plan-3 H3 0.020 -ONO plan-3 H5 0.020 -ONO plan-3 H6 0.020 -ONO plan-3 N7 0.020 -ONO plan-4 C24 0.020 -ONO plan-4 C30 0.020 -ONO plan-4 N31 0.020 -ONO plan-4 O32 0.020 -ONO plan-5 C30 0.020 -ONO plan-5 C34 0.020 -ONO plan-5 H31 0.020 -ONO plan-5 N31 0.020 -ONO plan-6 C34 0.020 -ONO plan-6 C66 0.020 -ONO plan-6 H66 0.020 -ONO plan-6 O67 0.020 -ONO plan-7 C26 0.020 -ONO plan-7 C27 0.020 -ONO plan-7 O28 0.020 -ONO plan-7 O29 0.020 -ONO plan-8 C13 0.020 -ONO plan-8 C15 0.020 -ONO plan-8 N7 0.020 -ONO plan-8 O14 0.020 -ONO plan-9 C1 0.020 -ONO plan-9 C13 0.020 -ONO plan-9 HN7 0.020 -ONO plan-9 N7 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 -ONO SMILES ACDLabs 10.04 O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C -ONO SMILES_CANONICAL CACTVS 3.341 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N -ONO SMILES CACTVS 3.341 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N -ONO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)[C@@H](C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC -ONO SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC -ONO InChI InChI 1.03 InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1 -ONO InChIKey InChI 1.03 XTFRBCPDFSHPBF-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 -ONO acedrg 243 "dictionary generator" -ONO acedrg_database 11 "data source" -ONO rdkit 2017.03.2 "Chemoinformatics tool" -ONO refmac5 5.8.0238 "optimization tool" diff --git a/p/PX1.cif b/p/PX1.cif index 7092248799..2a80c73e0c 100644 --- a/p/PX1.cif +++ b/p/PX1.cif @@ -20,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PX1 C1 C1 C CR6 0 -2.742 0.617 -0.206 -PX1 C0 C C C 0 -3.216 2.051 -0.279 -PX1 O1 O O OH1 0 -2.377 3.022 -0.293 -PX1 C2 C2 C CR6 0 -3.649 -0.449 -0.190 -PX1 N2 N2 N NH1 0 -5.012 -0.227 -0.243 -PX1 C3 C3 C CR6 0 -3.194 -1.767 -0.122 -PX1 O3 O3 O O 0 -4.046 -2.681 -0.110 -PX1 C4 C4 C CR6 0 -1.832 -2.070 -0.068 -PX1 O5 O5 O O 0 0.390 -1.350 -0.023 -PX1 C6 C6 C CR6 0 2.637 -0.681 0.025 -PX1 C7 C7 C CR6 0 3.620 0.353 0.016 -PX1 C8 C8 C CR16 0 3.194 1.680 -0.056 -PX1 C9 C9 C CR6 0 1.871 2.048 -0.113 -PX1 "C0'" C' C C 0 1.531 3.533 -0.186 -PX1 "O1'" O' O O 0 0.325 3.868 -0.235 -PX1 N10 N10 N NRD6 0 -0.434 1.302 -0.158 -PX1 C11 C11 C CR66 0 -1.338 0.317 -0.148 -PX1 C12 C12 C CR66 0 -0.945 -1.052 -0.079 -PX1 C13 C13 C CR66 0 1.319 -0.344 -0.033 -PX1 C14 C14 C CR66 0 0.872 1.008 -0.103 -PX1 C15 C15 C CH3 0 -1.417 -3.515 0.007 -PX1 C16 C16 C CH3 0 3.020 -2.140 0.097 -PX1 N7 N7 N NH2 0 5.011 0.109 0.063 -PX1 "OXT'" OXT' O OC -1 2.470 4.366 -0.194 -PX1 OXT OXT O OH1 0 -4.469 2.325 -0.328 -PX1 H4 H4 H H 0 -2.695 3.844 -0.336 -PX1 H3 H3 H H 0 -5.543 -0.933 -0.231 -PX1 H8 H8 H H 0 3.847 2.358 -0.063 -PX1 H151 H151 H H 0 -0.497 -3.616 -0.277 -PX1 H152 H152 H H 0 -1.976 -4.050 -0.577 -PX1 H153 H153 H H 0 -1.508 -3.832 0.919 -PX1 H161 H161 H H 0 2.342 -2.646 0.569 -PX1 H162 H162 H H 0 3.853 -2.244 0.577 -PX1 H163 H163 H H 0 3.120 -2.497 -0.799 -PX1 H7N1 H7N1 H H 0 5.571 0.790 0.096 -PX1 H7N2 H7N2 H H 0 5.363 -0.692 0.036 -PX1 HXT HXT H H 0 -4.706 3.174 -0.370 +PX1 C1 C1 C CR6 0 2.802 0.483 0.120 +PX1 C0 C C C 0 3.308 1.888 0.303 +PX1 O1 O O OH1 0 2.490 2.867 0.381 +PX1 C2 C2 C CR6 0 3.733 -0.619 0.038 +PX1 N2 N2 N NH1 0 5.038 -0.435 0.109 +PX1 C3 C3 C CR6 0 3.219 -2.019 -0.134 +PX1 O3 O3 O O 0 4.066 -2.965 -0.215 +PX1 C4 C4 C CR6 0 1.761 -2.274 -0.203 +PX1 O5 O5 O O 0 -0.508 -1.345 -0.241 +PX1 C6 C6 C CR6 0 -2.762 -0.499 -0.287 +PX1 C7 C7 C CR6 0 -3.643 0.605 -0.225 +PX1 C8 C8 C CR16 0 -3.110 1.884 -0.065 +PX1 C9 C9 C CR6 0 -1.745 2.132 0.036 +PX1 "C0'" C' C C 0 -1.241 3.564 0.208 +PX1 "O1'" O' O O 0 -0.017 3.823 0.300 +PX1 N10 N10 N NRD6 0 0.487 1.201 0.068 +PX1 C11 C11 C CR66 0 1.374 0.209 0.016 +PX1 C12 C12 C CR66 0 0.865 -1.139 -0.144 +PX1 C13 C13 C CR66 0 -1.394 -0.275 -0.185 +PX1 C14 C14 C CR66 0 -0.880 1.019 -0.027 +PX1 C15 C15 C CH3 0 1.290 -3.703 -0.345 +PX1 C16 C16 C CH3 0 -3.203 -1.936 -0.453 +PX1 N7 N7 N NH2 0 -5.047 0.484 -0.311 +PX1 "OXT'" OXT' O OC -1 -2.067 4.513 0.259 +PX1 OXT OXT O OH1 0 4.563 2.122 0.382 +PX1 H4 H4 H H 0 2.834 3.670 0.488 +PX1 H3 H3 H H 0 5.560 -1.159 0.051 +PX1 H8 H8 H H 0 -3.700 2.616 -0.024 +PX1 H151 H151 H H 0 0.373 -3.776 -0.052 +PX1 H152 H152 H H 0 1.843 -4.283 0.196 +PX1 H153 H153 H H 0 1.354 -3.972 -1.272 +PX1 H161 H161 H H 0 -2.632 -2.386 -1.097 +PX1 H162 H162 H H 0 -4.108 -1.973 -0.791 +PX1 H163 H163 H H 0 -3.155 -2.392 0.402 +PX1 H7N1 H7N1 H H 0 -5.548 1.209 -0.294 +PX1 H7N2 H7N2 H H 0 -5.462 -0.285 -0.362 +PX1 HXT HXT H H 0 4.810 2.960 0.489 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -PX1 C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} -PX1 C0 C(C[6a]C[6a,6a]C[6a])(OH)2 -PX1 O1 O(CC[6a]O)(H) -PX1 C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NH){1|C<3>,1|C<4>,1|N<2>} -PX1 N2 N(C[6a]C[6a]2)(H) -PX1 C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} -PX1 O3 O(C[6a]C[6a]2) -PX1 C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){2|C<3>,2|N<2>} -PX1 O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} -PX1 C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]N)(CH3){1|H<1>,1|N<2>,2|C<3>} -PX1 C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(NHH){1|O<2>,2|C<3>} -PX1 C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<2>} -PX1 C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|N<3>,1|O<2>,2|C<3>} -PX1 "C0'" C(C[6a]C[6a,6a]C[6a])(O)2 +PX1 C1 C[6](C[6,6]C[6,6]N[6])(C[6]C[6]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PX1 C0 C(C[6]C[6,6]C[6])(OH)2 +PX1 O1 O(CC[6]O)(H) +PX1 C2 C[6](C[6]C[6,6]C)(C[6]C[6]O)(NH){1|C<3>,1|C<4>,1|N<2>} +PX1 N2 N(C[6]C[6]2)(H) +PX1 C3 C[6](C[6]C[6,6]C)(C[6]C[6]N)(O){1|O<2>,2|C<3>} +PX1 O3 O(C[6]C[6]2) +PX1 C4 C[6](C[6,6]C[6,6]O[6])(C[6]C[6]O)(CH3){2|C<3>,2|N<2>} +PX1 O5 O[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|N<2>,2|C<4>,4|C<3>} +PX1 C6 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]N)(CH3){1|H<1>,1|N<2>,2|C<3>} +PX1 C7 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(NHH){1|O<2>,2|C<3>} +PX1 C8 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<2>} +PX1 C9 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(COO){1|N<3>,1|O<2>,2|C<3>} +PX1 "C0'" C(C[6a]C[6,6a]C[6a])(O)2 PX1 "O1'" O(CC[6a]O) -PX1 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|O<2>,6|C<3>} -PX1 C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>} -PX1 C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} -PX1 C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|N<3>,4|C<3>} -PX1 C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>} -PX1 C15 C(C[6a]C[6a,6a]C[6a])(H)3 -PX1 C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PX1 N10 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|O<2>,6|C<3>} +PX1 C11 C[6,6](C[6,6]C[6]O[6])(N[6]C[6,6a])(C[6]C[6]C){1|C<4>,1|N<2>,3|C<3>} +PX1 C12 C[6,6](C[6,6]C[6]N[6])(O[6]C[6,6a])(C[6]C[6]C){1|O<1>,4|C<3>} +PX1 C13 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]C)(O[6]C[6,6]){1|N<3>,4|C<3>} +PX1 C14 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]C)(N[6]C[6,6]){1|C<4>,1|H<1>,3|C<3>} +PX1 C15 C(C[6]C[6,6]C[6])(H)3 +PX1 C16 C(C[6a]C[6,6a]C[6a])(H)3 PX1 N7 N(C[6a]C[6a]2)(H)2 PX1 "OXT'" O(CC[6a]O) -PX1 OXT O(CC[6a]O)(H) +PX1 OXT O(CC[6]O)(H) PX1 H4 H(OC) -PX1 H3 H(NC[6a]) +PX1 H3 H(NC[6]) PX1 H8 H(C[6a]C[6a]2) -PX1 H151 H(CC[6a]HH) -PX1 H152 H(CC[6a]HH) -PX1 H153 H(CC[6a]HH) +PX1 H151 H(CC[6]HH) +PX1 H152 H(CC[6]HH) +PX1 H153 H(CC[6]HH) PX1 H161 H(CC[6a]HH) PX1 H162 H(CC[6a]HH) PX1 H163 H(CC[6a]HH) @@ -110,45 +110,45 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PX1 C1 C0 DOUBLE n 1.497 0.0161 1.497 0.0161 -PX1 C1 C2 SINGLE y 1.396 0.0129 1.396 0.0129 -PX1 C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 -PX1 C0 O1 SINGLE n 1.263 0.0200 1.263 0.0200 -PX1 C2 N2 DOUBLE n 1.376 0.0200 1.376 0.0200 -PX1 C2 C3 SINGLE y 1.392 0.0159 1.392 0.0159 -PX1 C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 -PX1 C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 -PX1 C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 -PX1 C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 -PX1 O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 -PX1 O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 -PX1 C6 C7 SINGLE y 1.397 0.0200 1.397 0.0200 -PX1 C6 C13 DOUBLE y 1.356 0.0177 1.356 0.0177 -PX1 C6 C16 SINGLE n 1.504 0.0100 1.504 0.0100 +PX1 C1 C0 DOUBLE n 1.472 0.0200 1.472 0.0200 +PX1 C1 C2 SINGLE n 1.416 0.0200 1.416 0.0200 +PX1 C1 C11 SINGLE n 1.422 0.0200 1.422 0.0200 +PX1 C0 O1 SINGLE n 1.258 0.0200 1.258 0.0200 +PX1 C2 N2 DOUBLE n 1.307 0.0200 1.307 0.0200 +PX1 C2 C3 SINGLE n 1.484 0.0200 1.484 0.0200 +PX1 C3 O3 DOUBLE n 1.262 0.0200 1.262 0.0200 +PX1 C3 C4 SINGLE n 1.461 0.0200 1.461 0.0200 +PX1 C4 C12 DOUBLE n 1.424 0.0200 1.424 0.0200 +PX1 C4 C15 SINGLE n 1.507 0.0100 1.507 0.0100 +PX1 O5 C12 SINGLE n 1.373 0.0200 1.373 0.0200 +PX1 O5 C13 SINGLE n 1.387 0.0129 1.387 0.0129 +PX1 C6 C7 SINGLE y 1.400 0.0129 1.400 0.0129 +PX1 C6 C13 DOUBLE y 1.384 0.0188 1.384 0.0188 +PX1 C6 C16 SINGLE n 1.508 0.0100 1.508 0.0100 PX1 C7 C8 DOUBLE y 1.388 0.0141 1.388 0.0141 PX1 C7 N7 SINGLE n 1.387 0.0200 1.387 0.0200 -PX1 C8 C9 SINGLE y 1.365 0.0138 1.365 0.0138 -PX1 C9 "C0'" SINGLE n 1.514 0.0100 1.514 0.0100 -PX1 C9 C14 DOUBLE y 1.431 0.0183 1.431 0.0183 -PX1 "C0'" "O1'" DOUBLE n 1.252 0.0135 1.252 0.0135 -PX1 N10 C11 DOUBLE y 1.332 0.0200 1.332 0.0200 -PX1 N10 C14 SINGLE y 1.332 0.0200 1.332 0.0200 -PX1 C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 -PX1 C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 -PX1 "C0'" "OXT'" SINGLE n 1.252 0.0135 1.252 0.0135 -PX1 C0 OXT SINGLE n 1.263 0.0200 1.263 0.0200 -PX1 O1 H4 SINGLE n 0.966 0.0059 0.881 0.0200 -PX1 N2 H3 SINGLE n 1.013 0.0120 0.881 0.0200 +PX1 C8 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +PX1 C9 "C0'" SINGLE n 1.509 0.0147 1.509 0.0147 +PX1 C9 C14 DOUBLE y 1.404 0.0153 1.404 0.0153 +PX1 "C0'" "O1'" DOUBLE n 1.255 0.0175 1.255 0.0175 +PX1 N10 C11 DOUBLE n 1.310 0.0198 1.310 0.0198 +PX1 N10 C14 SINGLE n 1.370 0.0200 1.370 0.0200 +PX1 C11 C12 SINGLE n 1.420 0.0200 1.420 0.0200 +PX1 C13 C14 SINGLE y 1.407 0.0200 1.407 0.0200 +PX1 "C0'" "OXT'" SINGLE n 1.255 0.0175 1.255 0.0175 +PX1 C0 OXT SINGLE n 1.258 0.0200 1.258 0.0200 +PX1 O1 H4 SINGLE n 0.966 0.0059 0.879 0.0200 +PX1 N2 H3 SINGLE n 1.013 0.0120 0.893 0.0200 PX1 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0186 -PX1 C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 -PX1 C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 -PX1 C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 -PX1 C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 -PX1 C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 -PX1 C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 +PX1 C15 H151 SINGLE n 1.092 0.0100 0.967 0.0179 +PX1 C15 H152 SINGLE n 1.092 0.0100 0.967 0.0179 +PX1 C15 H153 SINGLE n 1.092 0.0100 0.967 0.0179 +PX1 C16 H161 SINGLE n 1.092 0.0100 0.971 0.0186 +PX1 C16 H162 SINGLE n 1.092 0.0100 0.971 0.0186 +PX1 C16 H163 SINGLE n 1.092 0.0100 0.971 0.0186 PX1 N7 H7N1 SINGLE n 1.013 0.0120 0.880 0.0200 PX1 N7 H7N2 SINGLE n 1.013 0.0120 0.880 0.0200 -PX1 OXT HXT SINGLE n 0.966 0.0059 0.881 0.0200 +PX1 OXT HXT SINGLE n 0.966 0.0059 0.879 0.0200 loop_ _chem_comp_angle.comp_id @@ -157,68 +157,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PX1 C0 C1 C2 120.859 2.00 -PX1 C0 C1 C11 119.085 3.00 -PX1 C2 C1 C11 120.057 1.76 -PX1 C1 C0 O1 122.378 3.00 -PX1 C1 C0 OXT 122.378 3.00 -PX1 O1 C0 OXT 115.243 3.00 -PX1 C0 O1 H4 112.354 3.00 -PX1 C1 C2 N2 120.513 3.00 -PX1 C1 C2 C3 119.699 3.00 -PX1 N2 C2 C3 119.788 3.00 -PX1 C2 N2 H3 115.758 3.00 -PX1 C2 C3 O3 119.662 3.00 -PX1 C2 C3 C4 120.475 1.50 -PX1 O3 C3 C4 119.864 1.50 -PX1 C3 C4 C12 118.505 1.50 -PX1 C3 C4 C15 118.987 1.50 -PX1 C12 C4 C15 122.509 1.50 -PX1 C12 O5 C13 120.181 2.78 -PX1 C7 C6 C13 120.056 1.76 -PX1 C7 C6 C16 120.275 1.50 -PX1 C13 C6 C16 119.669 1.50 -PX1 C6 C7 C8 119.467 3.00 -PX1 C6 C7 N7 120.436 2.43 -PX1 C8 C7 N7 120.096 1.50 -PX1 C7 C8 C9 119.846 3.00 -PX1 C7 C8 H8 120.452 1.50 -PX1 C9 C8 H8 119.702 1.50 -PX1 C8 C9 "C0'" 118.953 3.00 -PX1 C8 C9 C14 119.368 1.50 -PX1 "C0'" C9 C14 121.679 3.00 -PX1 C9 "C0'" "O1'" 117.706 1.50 -PX1 C9 "C0'" "OXT'" 117.706 1.50 -PX1 "O1'" "C0'" "OXT'" 124.588 1.50 -PX1 C11 N10 C14 118.058 1.50 -PX1 C1 C11 N10 120.026 2.63 -PX1 C1 C11 C12 118.568 1.50 -PX1 N10 C11 C12 121.406 1.50 -PX1 C4 C12 O5 117.829 1.50 -PX1 C4 C12 C11 122.697 1.50 -PX1 O5 C12 C11 119.474 1.50 -PX1 O5 C13 C6 117.830 1.77 -PX1 O5 C13 C14 119.474 1.50 -PX1 C6 C13 C14 122.696 1.50 -PX1 C9 C14 N10 120.027 2.63 -PX1 C9 C14 C13 118.567 1.50 -PX1 N10 C14 C13 121.406 1.50 -PX1 C4 C15 H151 109.471 1.50 -PX1 C4 C15 H152 109.471 1.50 -PX1 C4 C15 H153 109.471 1.50 -PX1 H151 C15 H152 109.207 2.17 -PX1 H151 C15 H153 109.207 2.17 -PX1 H152 C15 H153 109.207 2.17 -PX1 C6 C16 H161 109.710 1.50 -PX1 C6 C16 H162 109.710 1.50 -PX1 C6 C16 H163 109.710 1.50 -PX1 H161 C16 H162 109.207 2.17 -PX1 H161 C16 H163 109.207 2.17 -PX1 H162 C16 H163 109.207 2.17 +PX1 C0 C1 C2 120.106 1.50 +PX1 C0 C1 C11 119.711 3.00 +PX1 C2 C1 C11 120.183 3.00 +PX1 C1 C0 O1 122.381 3.00 +PX1 C1 C0 OXT 122.381 3.00 +PX1 O1 C0 OXT 115.238 3.00 +PX1 C0 O1 H4 111.150 3.00 +PX1 C1 C2 N2 120.946 3.00 +PX1 C1 C2 C3 119.671 3.00 +PX1 N2 C2 C3 119.383 3.00 +PX1 C2 N2 H3 115.500 3.00 +PX1 C2 C3 O3 119.105 3.00 +PX1 C2 C3 C4 120.243 3.00 +PX1 O3 C3 C4 120.652 1.52 +PX1 C3 C4 C12 120.183 3.00 +PX1 C3 C4 C15 116.738 3.00 +PX1 C12 C4 C15 123.079 3.00 +PX1 C12 O5 C13 119.536 1.50 +PX1 C7 C6 C13 120.203 1.74 +PX1 C7 C6 C16 121.229 2.89 +PX1 C13 C6 C16 118.568 1.50 +PX1 C6 C7 C8 119.651 3.00 +PX1 C6 C7 N7 120.345 2.43 +PX1 C8 C7 N7 120.004 1.50 +PX1 C7 C8 C9 120.030 3.00 +PX1 C7 C8 H8 120.368 1.50 +PX1 C9 C8 H8 119.602 1.50 +PX1 C8 C9 "C0'" 119.848 3.00 +PX1 C8 C9 C14 119.044 2.26 +PX1 "C0'" C9 C14 121.108 1.50 +PX1 C9 "C0'" "O1'" 118.173 3.00 +PX1 C9 "C0'" "OXT'" 118.173 3.00 +PX1 "O1'" "C0'" "OXT'" 123.654 2.55 +PX1 C11 N10 C14 118.770 3.00 +PX1 C1 C11 N10 119.933 3.00 +PX1 C1 C11 C12 119.860 3.00 +PX1 N10 C11 C12 120.206 3.00 +PX1 C4 C12 O5 119.859 3.00 +PX1 C4 C12 C11 119.860 3.00 +PX1 O5 C12 C11 120.280 1.61 +PX1 O5 C13 C6 119.636 3.00 +PX1 O5 C13 C14 120.440 1.67 +PX1 C6 C13 C14 119.924 2.55 +PX1 C9 C14 N10 118.083 1.50 +PX1 C9 C14 C13 121.148 3.00 +PX1 N10 C14 C13 120.768 1.50 +PX1 C4 C15 H151 109.472 1.50 +PX1 C4 C15 H152 109.472 1.50 +PX1 C4 C15 H153 109.472 1.50 +PX1 H151 C15 H152 109.462 1.50 +PX1 H151 C15 H153 109.462 1.50 +PX1 H152 C15 H153 109.462 1.50 +PX1 C6 C16 H161 109.469 1.50 +PX1 C6 C16 H162 109.469 1.50 +PX1 C6 C16 H163 109.469 1.50 +PX1 H161 C16 H162 109.278 3.00 +PX1 H161 C16 H163 109.278 3.00 +PX1 H162 C16 H163 109.278 3.00 PX1 C7 N7 H7N1 119.788 3.00 PX1 C7 N7 H7N2 119.788 3.00 PX1 H7N1 N7 H7N2 120.423 3.00 -PX1 C0 OXT HXT 112.354 3.00 +PX1 C0 OXT HXT 111.150 3.00 loop_ _chem_comp_tor.comp_id @@ -230,106 +230,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PX1 sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PX1 const_0 C0 C1 C11 N10 0.000 0.0 1 -PX1 const_1 C0 C1 C2 N2 0.000 0.0 1 -PX1 const_2 N7 C7 C8 C9 180.000 0.0 1 -PX1 sp2_sp2_2 C6 C7 N7 H7N1 180.000 5.0 2 -PX1 const_3 C7 C8 C9 "C0'" 180.000 0.0 1 -PX1 sp2_sp2_3 "O1'" "C0'" C9 C8 180.000 5.0 2 -PX1 const_4 N10 C14 C9 "C0'" 0.000 0.0 1 -PX1 const_5 C1 C11 N10 C14 180.000 0.0 1 -PX1 const_6 C9 C14 N10 C11 180.000 0.0 1 -PX1 const_7 C1 C11 C12 C4 0.000 0.0 1 -PX1 const_8 O5 C13 C14 C9 180.000 0.0 1 -PX1 sp2_sp2_4 OXT C0 O1 H4 0.000 5.0 2 -PX1 sp2_sp2_5 O1 C0 OXT HXT 0.000 5.0 2 -PX1 sp2_sp2_6 C1 C2 N2 H3 180.000 5.0 2 -PX1 const_9 N2 C2 C3 O3 0.000 0.0 1 -PX1 const_10 O3 C3 C4 C15 0.000 0.0 1 -PX1 const_11 O5 C12 C4 C15 0.000 0.0 1 -PX1 sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 -PX1 const_12 C4 C12 O5 C13 180.000 0.0 1 -PX1 const_13 C6 C13 O5 C12 180.000 0.0 1 -PX1 const_14 C16 C6 C7 N7 0.000 0.0 1 -PX1 const_15 O5 C13 C6 C16 0.000 0.0 1 -PX1 sp2_sp3_2 C7 C6 C16 H161 150.000 20.0 6 +PX1 sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PX1 sp2_sp2_2 C0 C1 C11 N10 0.000 5.0 1 +PX1 sp2_sp2_3 C0 C1 C2 N2 0.000 5.0 1 +PX1 const_0 N7 C7 C8 C9 180.000 0.0 1 +PX1 sp2_sp2_4 C6 C7 N7 H7N1 180.000 5.0 2 +PX1 const_1 C7 C8 C9 "C0'" 180.000 0.0 1 +PX1 sp2_sp2_5 "O1'" "C0'" C9 C8 180.000 5.0 2 +PX1 const_2 N10 C14 C9 "C0'" 0.000 0.0 1 +PX1 sp2_sp2_6 C1 C11 N10 C14 180.000 5.0 1 +PX1 sp2_sp2_7 C9 C14 N10 C11 180.000 5.0 1 +PX1 sp2_sp2_8 C1 C11 C12 C4 0.000 5.0 1 +PX1 const_3 O5 C13 C14 C9 180.000 0.0 1 +PX1 sp2_sp2_9 OXT C0 O1 H4 0.000 5.0 2 +PX1 sp2_sp2_10 O1 C0 OXT HXT 0.000 5.0 2 +PX1 sp2_sp2_11 C1 C2 N2 H3 180.000 5.0 2 +PX1 sp2_sp2_12 N2 C2 C3 O3 0.000 5.0 1 +PX1 sp2_sp2_13 O3 C3 C4 C15 0.000 5.0 1 +PX1 sp2_sp2_14 O5 C12 C4 C15 0.000 5.0 1 +PX1 sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PX1 sp2_sp2_15 C4 C12 O5 C13 180.000 5.0 1 +PX1 sp2_sp2_16 C6 C13 O5 C12 180.000 5.0 1 +PX1 const_4 C16 C6 C7 N7 0.000 0.0 1 +PX1 const_5 O5 C13 C6 C16 0.000 0.0 1 +PX1 sp2_sp3_2 C7 C6 C16 H161 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 -PX1 plan-1 C0 0.020 -PX1 plan-1 C1 0.020 -PX1 plan-1 C11 0.020 -PX1 plan-1 C12 0.020 -PX1 plan-1 C15 0.020 -PX1 plan-1 C2 0.020 -PX1 plan-1 C3 0.020 -PX1 plan-1 C4 0.020 -PX1 plan-1 N10 0.020 -PX1 plan-1 N2 0.020 -PX1 plan-1 O3 0.020 -PX1 plan-1 O5 0.020 -PX1 plan-2 "C0'" 0.020 -PX1 plan-2 C13 0.020 -PX1 plan-2 C14 0.020 -PX1 plan-2 C16 0.020 -PX1 plan-2 C6 0.020 -PX1 plan-2 C7 0.020 -PX1 plan-2 C8 0.020 -PX1 plan-2 C9 0.020 -PX1 plan-2 H8 0.020 -PX1 plan-2 N10 0.020 -PX1 plan-2 N7 0.020 -PX1 plan-2 O5 0.020 -PX1 plan-3 C1 0.020 -PX1 plan-3 C11 0.020 -PX1 plan-3 C12 0.020 -PX1 plan-3 C13 0.020 -PX1 plan-3 C14 0.020 -PX1 plan-3 C4 0.020 -PX1 plan-3 C6 0.020 -PX1 plan-3 C9 0.020 -PX1 plan-3 N10 0.020 -PX1 plan-3 O5 0.020 -PX1 plan-4 C0 0.020 -PX1 plan-4 C1 0.020 -PX1 plan-4 O1 0.020 -PX1 plan-4 OXT 0.020 -PX1 plan-5 "C0'" 0.020 -PX1 plan-5 C9 0.020 -PX1 plan-5 "O1'" 0.020 -PX1 plan-5 "OXT'" 0.020 -PX1 plan-6 C7 0.020 -PX1 plan-6 H7N1 0.020 -PX1 plan-6 H7N2 0.020 -PX1 plan-6 N7 0.020 +PX1 plan-1 "C0'" 0.020 +PX1 plan-1 C13 0.020 +PX1 plan-1 C14 0.020 +PX1 plan-1 C16 0.020 +PX1 plan-1 C6 0.020 +PX1 plan-1 C7 0.020 +PX1 plan-1 C8 0.020 +PX1 plan-1 C9 0.020 +PX1 plan-1 H8 0.020 +PX1 plan-1 N10 0.020 +PX1 plan-1 N7 0.020 +PX1 plan-1 O5 0.020 +PX1 plan-2 C0 0.020 +PX1 plan-2 C1 0.020 +PX1 plan-2 C11 0.020 +PX1 plan-2 C2 0.020 +PX1 plan-3 C0 0.020 +PX1 plan-3 C1 0.020 +PX1 plan-3 O1 0.020 +PX1 plan-3 OXT 0.020 +PX1 plan-4 C1 0.020 +PX1 plan-4 C2 0.020 +PX1 plan-4 C3 0.020 +PX1 plan-4 N2 0.020 +PX1 plan-5 C2 0.020 +PX1 plan-5 C3 0.020 +PX1 plan-5 C4 0.020 +PX1 plan-5 O3 0.020 +PX1 plan-6 C12 0.020 +PX1 plan-6 C15 0.020 +PX1 plan-6 C3 0.020 +PX1 plan-6 C4 0.020 +PX1 plan-7 "C0'" 0.020 +PX1 plan-7 C9 0.020 +PX1 plan-7 "O1'" 0.020 +PX1 plan-7 "OXT'" 0.020 +PX1 plan-8 C1 0.020 +PX1 plan-8 C11 0.020 +PX1 plan-8 C12 0.020 +PX1 plan-8 N10 0.020 +PX1 plan-9 C11 0.020 +PX1 plan-9 C12 0.020 +PX1 plan-9 C4 0.020 +PX1 plan-9 O5 0.020 +PX1 plan-10 C7 0.020 +PX1 plan-10 H7N1 0.020 +PX1 plan-10 H7N2 0.020 +PX1 plan-10 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 -PX1 ring-1 C1 YES -PX1 ring-1 C2 YES -PX1 ring-1 C3 YES -PX1 ring-1 C4 YES -PX1 ring-1 C11 YES -PX1 ring-1 C12 YES +PX1 ring-1 C1 NO +PX1 ring-1 C2 NO +PX1 ring-1 C3 NO +PX1 ring-1 C4 NO +PX1 ring-1 C11 NO +PX1 ring-1 C12 NO PX1 ring-2 C6 YES PX1 ring-2 C7 YES PX1 ring-2 C8 YES PX1 ring-2 C9 YES PX1 ring-2 C13 YES PX1 ring-2 C14 YES -PX1 ring-3 O5 YES -PX1 ring-3 N10 YES -PX1 ring-3 C11 YES -PX1 ring-3 C12 YES -PX1 ring-3 C13 YES -PX1 ring-3 C14 YES +PX1 ring-3 O5 NO +PX1 ring-3 N10 NO +PX1 ring-3 C11 NO +PX1 ring-3 C12 NO +PX1 ring-3 C13 NO +PX1 ring-3 C14 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -350,7 +352,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PX1 acedrg 314 "dictionary generator" +PX1 acedrg 317 "dictionary generator" PX1 acedrg_database 12 "data source" PX1 rdkit 2023.03.3 "Chemoinformatics tool" -PX1 servalcat 0.4.102 'optimization tool' +PX1 servalcat 0.4.83 'optimization tool' diff --git a/p/PXA.cif b/p/PXA.cif index ea64cd198f..1c1a68ee7c 100644 --- a/p/PXA.cif +++ b/p/PXA.cif @@ -20,74 +20,74 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PXA C1 C1 C CR6 0 2.189 1.177 0.408 -PXA C0 C C C 0 2.471 2.657 0.669 -PXA O1 O O O 0 1.511 3.460 0.705 -PXA C2 C2 C CR6 0 3.235 0.235 0.361 -PXA N2 N2 N NH2 0 4.550 0.534 0.539 -PXA C3 C3 C CR6 0 2.946 -1.182 0.109 -PXA O3 O3 O O 0 3.895 -1.996 0.072 -PXA C4 C4 C CR6 0 1.645 -1.632 -0.090 -PXA O5 O5 O O 0 -0.630 -1.189 -0.249 -PXA C6 C6 C CR6 0 -2.972 -0.780 -0.419 -PXA C7 C7 C CR16 0 -3.996 0.149 -0.371 -PXA N8 N8 N NRD6 0 -3.782 1.453 -0.145 -PXA C9 C9 C CR6 0 -2.575 1.963 0.055 -PXA "C0'" C' C C 0 -2.529 3.464 0.298 -PXA "O1'" O' O O 0 -1.431 4.037 0.497 -PXA N10 N10 N NRD6 0 -0.192 1.525 0.225 -PXA C11 C11 C CR66 0 0.847 0.678 0.195 -PXA C12 C12 C CR66 0 0.644 -0.729 -0.048 -PXA C13 C13 C CR66 0 -1.679 -0.312 -0.215 -PXA C14 C14 C CR66 0 -1.431 1.065 0.028 -PXA C15 C15 C CH3 0 1.419 -3.098 -0.347 -PXA C16 C16 C CH3 0 -3.247 -2.238 -0.675 -PXA "OXT'" OXT' O OC -1 -3.617 4.096 0.290 -PXA OXT OXT O OC -1 3.665 3.000 0.837 -PXA HN21 HN21 H H 0 5.156 -0.105 0.497 -PXA HN22 HN22 H H 0 4.816 1.356 0.697 -PXA H7 H7 H H 0 -4.881 -0.151 -0.508 -PXA H151 H151 H H 0 0.497 -3.333 -0.168 -PXA H152 H152 H H 0 1.985 -3.627 0.236 -PXA H153 H153 H H 0 1.629 -3.301 -1.271 -PXA H161 H161 H H 0 -2.612 -2.585 -1.321 -PXA H162 H162 H H 0 -4.146 -2.353 -1.024 -PXA H163 H163 H H 0 -3.162 -2.737 0.153 +PXA C1 C1 C CR6 0 2.208 1.196 0.443 +PXA C0 C C C 0 2.459 2.672 0.750 +PXA O1 O O O 0 1.513 3.480 0.835 +PXA C2 C2 C CR6 0 3.347 0.258 0.362 +PXA N2 N2 N NH2 0 4.644 0.589 0.526 +PXA C3 C3 C CR6 0 3.108 -1.169 0.084 +PXA O3 O3 O O 0 4.095 -1.970 0.005 +PXA C4 C4 C CR6 0 1.729 -1.683 -0.100 +PXA O5 O5 O O 0 -0.666 -1.195 -0.270 +PXA C6 C6 C CR6 0 -3.043 -0.742 -0.444 +PXA C7 C7 C CR16 0 -4.071 0.183 -0.387 +PXA N8 N8 N NRD6 0 -3.858 1.483 -0.140 +PXA C9 C9 C CR6 0 -2.612 1.947 0.071 +PXA "C0'" C' C C 0 -2.542 3.443 0.338 +PXA "O1'" O' O O 0 -1.434 3.993 0.548 +PXA N10 N10 N NRD6 0 -0.205 1.469 0.240 +PXA C11 C11 C CR66 0 0.864 0.671 0.212 +PXA C12 C12 C CR66 0 0.633 -0.739 -0.055 +PXA C13 C13 C CR66 0 -1.738 -0.313 -0.230 +PXA C14 C14 C CR66 0 -1.500 1.041 0.030 +PXA C15 C15 C CH3 0 1.543 -3.165 -0.341 +PXA C16 C16 C CH3 0 -3.319 -2.198 -0.722 +PXA "OXT'" OXT' O OC -1 -3.617 4.096 0.339 +PXA OXT OXT O OC -1 3.643 3.034 0.909 +PXA HN21 HN21 H H 0 5.268 -0.027 0.464 +PXA HN22 HN22 H H 0 4.880 1.415 0.693 +PXA H7 H7 H H 0 -4.957 -0.112 -0.532 +PXA H151 H151 H H 0 0.627 -3.412 -0.165 +PXA H152 H152 H H 0 2.125 -3.665 0.247 +PXA H153 H153 H H 0 1.761 -3.371 -1.261 +PXA H161 H161 H H 0 -2.675 -2.537 -1.365 +PXA H162 H162 H H 0 -4.213 -2.305 -1.087 +PXA H163 H163 H H 0 -3.247 -2.707 0.102 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -PXA C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} -PXA C0 C(C[6a]C[6a,6a]C[6a])(O)2 -PXA O1 O(CC[6a]O) -PXA C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|C<4>,1|N<2>} -PXA N2 N(C[6a]C[6a]2)(H)2 -PXA C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} -PXA O3 O(C[6a]C[6a]2) -PXA C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|N<3>,2|C<3>} -PXA O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} -PXA C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]N[6a]H)(CH3){1|N<2>,2|C<3>} -PXA C7 C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a])(H){1|O<2>,2|C<3>} -PXA N8 N[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>} -PXA C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a])(COO){1|H<1>,1|O<2>,2|C<3>} -PXA "C0'" C(C[6a]C[6a,6a]N[6a])(O)2 +PXA C1 C[6](C[6,6]C[6,6]N[6])(C[6]C[6]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PXA C0 C(C[6]C[6,6]C[6])(O)2 +PXA O1 O(CC[6]O) +PXA C2 C[6](C[6]C[6,6]C)(C[6]C[6]O)(NHH){1|C<3>,1|C<4>,1|N<2>} +PXA N2 N(C[6]C[6]2)(H)2 +PXA C3 C[6](C[6]C[6,6]C)(C[6]C[6]N)(O){1|O<2>,2|C<3>} +PXA O3 O(C[6]C[6]2) +PXA C4 C[6](C[6,6]C[6,6]O[6])(C[6]C[6]O)(CH3){1|N<2>,1|N<3>,2|C<3>} +PXA O5 O[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|N<2>,2|C<4>,4|C<3>} +PXA C6 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]N[6a]H)(CH3){1|N<2>,2|C<3>} +PXA C7 C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +PXA N8 N[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>} +PXA C9 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(COO){1|H<1>,1|O<2>,2|C<3>} +PXA "C0'" C(C[6a]C[6,6a]N[6a])(O)2 PXA "O1'" O(CC[6a]O) -PXA N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,1|O<2>,5|C<3>} -PXA C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>} -PXA C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} -PXA C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} -PXA C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]N[6a]C){1|C<4>,3|C<3>} -PXA C15 C(C[6a]C[6a,6a]C[6a])(H)3 -PXA C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PXA N10 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|N<2>,1|O<2>,5|C<3>} +PXA C11 C[6,6](C[6,6]C[6]O[6])(N[6]C[6,6a])(C[6]C[6]C){1|C<4>,1|N<3>,3|C<3>} +PXA C12 C[6,6](C[6,6]C[6]N[6])(O[6]C[6,6a])(C[6]C[6]C){1|O<1>,4|C<3>} +PXA C13 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]C)(O[6]C[6,6]){1|H<1>,1|N<2>,3|C<3>} +PXA C14 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]N[6a]C)(N[6]C[6,6]){1|C<4>,3|C<3>} +PXA C15 C(C[6]C[6,6]C[6])(H)3 +PXA C16 C(C[6a]C[6,6a]C[6a])(H)3 PXA "OXT'" O(CC[6a]O) -PXA OXT O(CC[6a]O) -PXA HN21 H(NC[6a]H) -PXA HN22 H(NC[6a]H) +PXA OXT O(CC[6]O) +PXA HN21 H(NC[6]H) +PXA HN22 H(NC[6]H) PXA H7 H(C[6a]C[6a]N[6a]) -PXA H151 H(CC[6a]HH) -PXA H152 H(CC[6a]HH) -PXA H153 H(CC[6a]HH) +PXA H151 H(CC[6]HH) +PXA H152 H(CC[6]HH) +PXA H153 H(CC[6]HH) PXA H161 H(CC[6a]HH) PXA H162 H(CC[6a]HH) PXA H163 H(CC[6a]HH) @@ -102,41 +102,41 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PXA C1 C0 SINGLE n 1.509 0.0147 1.509 0.0147 -PXA C1 C2 DOUBLE y 1.402 0.0100 1.402 0.0100 -PXA C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 -PXA C0 O1 DOUBLE n 1.252 0.0135 1.252 0.0135 -PXA C2 N2 SINGLE n 1.345 0.0200 1.345 0.0200 -PXA C2 C3 SINGLE y 1.470 0.0200 1.470 0.0200 -PXA C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 -PXA C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 -PXA C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 -PXA C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 -PXA O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 -PXA O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 -PXA C6 C7 SINGLE y 1.384 0.0148 1.384 0.0148 -PXA C6 C13 DOUBLE y 1.397 0.0200 1.397 0.0200 -PXA C6 C16 SINGLE n 1.503 0.0126 1.503 0.0126 +PXA C1 C0 SINGLE n 1.514 0.0127 1.514 0.0127 +PXA C1 C2 DOUBLE n 1.445 0.0200 1.445 0.0200 +PXA C1 C11 SINGLE n 1.422 0.0200 1.422 0.0200 +PXA C0 O1 DOUBLE n 1.247 0.0168 1.247 0.0168 +PXA C2 N2 SINGLE n 1.337 0.0149 1.337 0.0149 +PXA C2 C3 SINGLE n 1.454 0.0200 1.454 0.0200 +PXA C3 O3 DOUBLE n 1.262 0.0200 1.262 0.0200 +PXA C3 C4 SINGLE n 1.461 0.0200 1.461 0.0200 +PXA C4 C12 DOUBLE n 1.424 0.0200 1.424 0.0200 +PXA C4 C15 SINGLE n 1.507 0.0100 1.507 0.0100 +PXA O5 C12 SINGLE n 1.373 0.0200 1.373 0.0200 +PXA O5 C13 SINGLE n 1.387 0.0129 1.387 0.0129 +PXA C6 C7 SINGLE y 1.384 0.0145 1.384 0.0145 +PXA C6 C13 DOUBLE y 1.395 0.0198 1.395 0.0198 +PXA C6 C16 SINGLE n 1.506 0.0100 1.506 0.0100 PXA C7 N8 DOUBLE y 1.338 0.0137 1.338 0.0137 -PXA N8 C9 SINGLE y 1.322 0.0100 1.322 0.0100 +PXA N8 C9 SINGLE y 1.341 0.0127 1.341 0.0127 PXA C9 "C0'" SINGLE n 1.516 0.0100 1.516 0.0100 -PXA C9 C14 DOUBLE y 1.437 0.0200 1.437 0.0200 +PXA C9 C14 DOUBLE y 1.419 0.0200 1.419 0.0200 PXA "C0'" "O1'" DOUBLE n 1.255 0.0175 1.255 0.0175 -PXA N10 C11 DOUBLE y 1.329 0.0200 1.329 0.0200 -PXA N10 C14 SINGLE y 1.329 0.0200 1.329 0.0200 -PXA C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 -PXA C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 +PXA N10 C11 DOUBLE n 1.310 0.0198 1.310 0.0198 +PXA N10 C14 SINGLE n 1.370 0.0200 1.370 0.0200 +PXA C11 C12 SINGLE n 1.420 0.0200 1.420 0.0200 +PXA C13 C14 SINGLE y 1.407 0.0200 1.407 0.0200 PXA "C0'" "OXT'" SINGLE n 1.255 0.0175 1.255 0.0175 -PXA C0 OXT SINGLE n 1.252 0.0135 1.252 0.0135 -PXA N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 -PXA N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 +PXA C0 OXT SINGLE n 1.247 0.0168 1.247 0.0168 +PXA N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +PXA N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 PXA C7 H7 SINGLE n 1.085 0.0150 0.945 0.0200 -PXA C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 -PXA C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 -PXA C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 -PXA C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 -PXA C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 -PXA C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 +PXA C15 H151 SINGLE n 1.092 0.0100 0.967 0.0179 +PXA C15 H152 SINGLE n 1.092 0.0100 0.967 0.0179 +PXA C15 H153 SINGLE n 1.092 0.0100 0.967 0.0179 +PXA C16 H161 SINGLE n 1.092 0.0100 0.971 0.0186 +PXA C16 H162 SINGLE n 1.092 0.0100 0.971 0.0186 +PXA C16 H163 SINGLE n 1.092 0.0100 0.971 0.0186 loop_ _chem_comp_angle.comp_id @@ -145,63 +145,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PXA C0 C1 C2 122.070 3.00 -PXA C0 C1 C11 119.255 3.00 -PXA C2 C1 C11 118.674 3.00 -PXA C1 C0 O1 117.488 1.50 -PXA C1 C0 OXT 117.488 1.50 -PXA O1 C0 OXT 125.024 1.50 -PXA C1 C2 N2 121.932 3.00 -PXA C1 C2 C3 119.909 3.00 -PXA N2 C2 C3 118.160 2.11 -PXA C2 N2 HN21 119.788 3.00 -PXA C2 N2 HN22 119.788 3.00 -PXA HN21 N2 HN22 120.423 3.00 -PXA C2 C3 O3 120.305 3.00 -PXA C2 C3 C4 120.617 1.72 -PXA O3 C3 C4 119.078 1.50 -PXA C3 C4 C12 118.848 1.50 -PXA C3 C4 C15 118.815 1.50 -PXA C12 C4 C15 122.337 1.50 -PXA C12 O5 C13 120.181 2.78 -PXA C7 C6 C13 119.065 1.76 -PXA C7 C6 C16 119.750 2.92 -PXA C13 C6 C16 121.185 1.50 -PXA C6 C7 N8 122.723 1.50 -PXA C6 C7 H7 118.335 1.50 -PXA N8 C7 H7 118.943 1.50 -PXA C7 N8 C9 118.077 3.00 -PXA N8 C9 "C0'" 118.082 3.00 -PXA N8 C9 C14 119.764 3.00 -PXA "C0'" C9 C14 122.154 3.00 +PXA C0 C1 C2 120.628 3.00 +PXA C0 C1 C11 119.358 3.00 +PXA C2 C1 C11 120.014 3.00 +PXA C1 C0 O1 117.060 3.00 +PXA C1 C0 OXT 117.060 3.00 +PXA O1 C0 OXT 125.879 2.69 +PXA C1 C2 N2 123.874 3.00 +PXA C1 C2 C3 120.117 3.00 +PXA N2 C2 C3 116.009 3.00 +PXA C2 N2 HN21 119.699 3.00 +PXA C2 N2 HN22 119.699 3.00 +PXA HN21 N2 HN22 120.603 3.00 +PXA C2 C3 O3 120.731 3.00 +PXA C2 C3 C4 120.471 3.00 +PXA O3 C3 C4 118.798 1.52 +PXA C3 C4 C12 120.014 3.00 +PXA C3 C4 C15 116.823 3.00 +PXA C12 C4 C15 123.163 3.00 +PXA C12 O5 C13 119.536 1.50 +PXA C7 C6 C13 119.889 1.74 +PXA C7 C6 C16 120.251 2.92 +PXA C13 C6 C16 119.860 1.50 +PXA C6 C7 N8 121.914 1.84 +PXA C6 C7 H7 119.021 1.50 +PXA N8 C7 H7 119.064 1.50 +PXA C7 N8 C9 118.387 1.83 +PXA N8 C9 "C0'" 116.671 3.00 +PXA N8 C9 C14 120.590 2.73 +PXA "C0'" C9 C14 122.739 3.00 PXA C9 "C0'" "O1'" 117.647 3.00 PXA C9 "C0'" "OXT'" 117.647 3.00 PXA "O1'" "C0'" "OXT'" 124.707 2.55 -PXA C11 N10 C14 118.058 1.50 -PXA C1 C11 N10 119.683 2.63 -PXA C1 C11 C12 118.911 1.50 -PXA N10 C11 C12 121.406 1.50 -PXA C4 C12 O5 117.485 1.50 -PXA C4 C12 C11 123.040 1.50 -PXA O5 C12 C11 119.474 1.50 -PXA O5 C13 C6 118.820 1.77 -PXA O5 C13 C14 119.474 1.50 -PXA C6 C13 C14 121.706 1.50 -PXA C9 C14 N10 119.928 1.50 -PXA C9 C14 C13 118.666 1.72 -PXA N10 C14 C13 121.406 1.50 -PXA C4 C15 H151 109.471 1.50 -PXA C4 C15 H152 109.471 1.50 -PXA C4 C15 H153 109.471 1.50 -PXA H151 C15 H152 109.207 2.17 -PXA H151 C15 H153 109.207 2.17 -PXA H152 C15 H153 109.207 2.17 -PXA C6 C16 H161 109.710 1.50 -PXA C6 C16 H162 109.710 1.50 -PXA C6 C16 H163 109.710 1.50 -PXA H161 C16 H162 109.207 2.17 -PXA H161 C16 H163 109.207 2.17 -PXA H162 C16 H163 109.207 2.17 +PXA C11 N10 C14 118.770 3.00 +PXA C1 C11 N10 120.102 3.00 +PXA C1 C11 C12 119.692 3.00 +PXA N10 C11 C12 120.206 3.00 +PXA C4 C12 O5 120.028 3.00 +PXA C4 C12 C11 119.692 3.00 +PXA O5 C12 C11 120.280 1.61 +PXA O5 C13 C6 119.950 3.00 +PXA O5 C13 C14 120.440 1.67 +PXA C6 C13 C14 119.610 2.55 +PXA C9 C14 N10 119.621 2.04 +PXA C9 C14 C13 119.610 2.55 +PXA N10 C14 C13 120.768 1.50 +PXA C4 C15 H151 109.472 1.50 +PXA C4 C15 H152 109.472 1.50 +PXA C4 C15 H153 109.472 1.50 +PXA H151 C15 H152 109.462 1.50 +PXA H151 C15 H153 109.462 1.50 +PXA H152 C15 H153 109.462 1.50 +PXA C6 C16 H161 109.624 1.50 +PXA C6 C16 H162 109.624 1.50 +PXA C6 C16 H163 109.624 1.50 +PXA H161 C16 H162 109.278 3.00 +PXA H161 C16 H163 109.278 3.00 +PXA H162 C16 H163 109.278 3.00 loop_ _chem_comp_tor.comp_id @@ -213,102 +213,104 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PXA sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PXA const_0 C0 C1 C11 N10 0.000 0.0 1 -PXA const_1 C0 C1 C2 N2 0.000 0.0 1 -PXA const_2 C6 C7 N8 C9 0.000 0.0 1 -PXA const_3 "C0'" C9 N8 C7 180.000 0.0 1 -PXA sp2_sp2_2 "O1'" "C0'" C9 N8 0.000 5.0 2 -PXA const_4 N10 C14 C9 "C0'" 0.000 0.0 1 -PXA const_5 C1 C11 N10 C14 180.000 0.0 1 -PXA const_6 C9 C14 N10 C11 180.000 0.0 1 -PXA const_7 C1 C11 C12 C4 0.000 0.0 1 -PXA const_8 O5 C13 C14 C9 180.000 0.0 1 -PXA sp2_sp2_3 C1 C2 N2 HN21 180.000 5.0 2 -PXA const_9 N2 C2 C3 O3 0.000 0.0 1 -PXA const_10 O3 C3 C4 C15 0.000 0.0 1 -PXA const_11 O5 C12 C4 C15 0.000 0.0 1 -PXA sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 -PXA const_12 C4 C12 O5 C13 180.000 0.0 1 -PXA const_13 C6 C13 O5 C12 180.000 0.0 1 -PXA const_14 C16 C6 C7 N8 180.000 0.0 1 -PXA const_15 O5 C13 C6 C16 0.000 0.0 1 -PXA sp2_sp3_2 C7 C6 C16 H161 150.000 20.0 6 +PXA sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PXA sp2_sp2_2 C0 C1 C11 N10 0.000 5.0 1 +PXA sp2_sp2_3 C0 C1 C2 N2 0.000 5.0 1 +PXA const_0 C6 C7 N8 C9 0.000 0.0 1 +PXA const_1 "C0'" C9 N8 C7 180.000 0.0 1 +PXA sp2_sp2_4 "O1'" "C0'" C9 N8 0.000 5.0 2 +PXA const_2 N10 C14 C9 "C0'" 0.000 0.0 1 +PXA sp2_sp2_5 C1 C11 N10 C14 180.000 5.0 1 +PXA sp2_sp2_6 C9 C14 N10 C11 180.000 5.0 1 +PXA sp2_sp2_7 C1 C11 C12 C4 0.000 5.0 1 +PXA const_3 O5 C13 C14 C9 180.000 0.0 1 +PXA sp2_sp2_8 C1 C2 N2 HN21 180.000 5.0 2 +PXA sp2_sp2_9 N2 C2 C3 O3 0.000 5.0 1 +PXA sp2_sp2_10 O3 C3 C4 C15 0.000 5.0 1 +PXA sp2_sp2_11 O5 C12 C4 C15 0.000 5.0 1 +PXA sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PXA sp2_sp2_12 C4 C12 O5 C13 180.000 5.0 1 +PXA sp2_sp2_13 C6 C13 O5 C12 180.000 5.0 1 +PXA const_4 C16 C6 C7 N8 180.000 0.0 1 +PXA const_5 O5 C13 C6 C16 0.000 0.0 1 +PXA sp2_sp3_2 C7 C6 C16 H161 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 -PXA plan-1 C0 0.020 -PXA plan-1 C1 0.020 -PXA plan-1 C11 0.020 -PXA plan-1 C12 0.020 -PXA plan-1 C15 0.020 -PXA plan-1 C2 0.020 -PXA plan-1 C3 0.020 -PXA plan-1 C4 0.020 -PXA plan-1 N10 0.020 -PXA plan-1 N2 0.020 -PXA plan-1 O3 0.020 -PXA plan-1 O5 0.020 -PXA plan-2 "C0'" 0.020 -PXA plan-2 C13 0.020 -PXA plan-2 C14 0.020 -PXA plan-2 C16 0.020 -PXA plan-2 C6 0.020 -PXA plan-2 C7 0.020 -PXA plan-2 C9 0.020 -PXA plan-2 H7 0.020 -PXA plan-2 N10 0.020 -PXA plan-2 N8 0.020 -PXA plan-2 O5 0.020 -PXA plan-3 C1 0.020 -PXA plan-3 C11 0.020 -PXA plan-3 C12 0.020 -PXA plan-3 C13 0.020 -PXA plan-3 C14 0.020 -PXA plan-3 C4 0.020 -PXA plan-3 C6 0.020 -PXA plan-3 C9 0.020 -PXA plan-3 N10 0.020 -PXA plan-3 O5 0.020 -PXA plan-4 C0 0.020 -PXA plan-4 C1 0.020 -PXA plan-4 O1 0.020 -PXA plan-4 OXT 0.020 -PXA plan-5 C2 0.020 -PXA plan-5 HN21 0.020 -PXA plan-5 HN22 0.020 -PXA plan-5 N2 0.020 -PXA plan-6 "C0'" 0.020 -PXA plan-6 C9 0.020 -PXA plan-6 "O1'" 0.020 -PXA plan-6 "OXT'" 0.020 +PXA plan-1 "C0'" 0.020 +PXA plan-1 C13 0.020 +PXA plan-1 C14 0.020 +PXA plan-1 C16 0.020 +PXA plan-1 C6 0.020 +PXA plan-1 C7 0.020 +PXA plan-1 C9 0.020 +PXA plan-1 H7 0.020 +PXA plan-1 N10 0.020 +PXA plan-1 N8 0.020 +PXA plan-1 O5 0.020 +PXA plan-2 C0 0.020 +PXA plan-2 C1 0.020 +PXA plan-2 C11 0.020 +PXA plan-2 C2 0.020 +PXA plan-3 C0 0.020 +PXA plan-3 C1 0.020 +PXA plan-3 O1 0.020 +PXA plan-3 OXT 0.020 +PXA plan-4 C1 0.020 +PXA plan-4 C2 0.020 +PXA plan-4 C3 0.020 +PXA plan-4 N2 0.020 +PXA plan-5 C2 0.020 +PXA plan-5 HN21 0.020 +PXA plan-5 HN22 0.020 +PXA plan-5 N2 0.020 +PXA plan-6 C2 0.020 +PXA plan-6 C3 0.020 +PXA plan-6 C4 0.020 +PXA plan-6 O3 0.020 +PXA plan-7 C12 0.020 +PXA plan-7 C15 0.020 +PXA plan-7 C3 0.020 +PXA plan-7 C4 0.020 +PXA plan-8 "C0'" 0.020 +PXA plan-8 C9 0.020 +PXA plan-8 "O1'" 0.020 +PXA plan-8 "OXT'" 0.020 +PXA plan-9 C1 0.020 +PXA plan-9 C11 0.020 +PXA plan-9 C12 0.020 +PXA plan-9 N10 0.020 +PXA plan-10 C11 0.020 +PXA plan-10 C12 0.020 +PXA plan-10 C4 0.020 +PXA plan-10 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 -PXA ring-1 C1 YES -PXA ring-1 C2 YES -PXA ring-1 C3 YES -PXA ring-1 C4 YES -PXA ring-1 C11 YES -PXA ring-1 C12 YES +PXA ring-1 C1 NO +PXA ring-1 C2 NO +PXA ring-1 C3 NO +PXA ring-1 C4 NO +PXA ring-1 C11 NO +PXA ring-1 C12 NO PXA ring-2 C6 YES PXA ring-2 C7 YES PXA ring-2 N8 YES PXA ring-2 C9 YES PXA ring-2 C13 YES PXA ring-2 C14 YES -PXA ring-3 O5 YES -PXA ring-3 N10 YES -PXA ring-3 C11 YES -PXA ring-3 C12 YES -PXA ring-3 C13 YES -PXA ring-3 C14 YES +PXA ring-3 O5 NO +PXA ring-3 N10 NO +PXA ring-3 C11 NO +PXA ring-3 C12 NO +PXA ring-3 C13 NO +PXA ring-3 C14 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -329,7 +331,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PXA acedrg 314 "dictionary generator" +PXA acedrg 317 "dictionary generator" PXA acedrg_database 12 "data source" PXA rdkit 2023.03.3 "Chemoinformatics tool" -PXA servalcat 0.4.102 'optimization tool' +PXA servalcat 0.4.83 'optimization tool' diff --git a/p/PXF.cif b/p/PXF.cif index e7b34e1be3..4e854a1e9e 100644 --- a/p/PXF.cif +++ b/p/PXF.cif @@ -20,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PXF C1 C1 C CR6 0 2.225 -1.353 0.270 -PXF C0 C C C 0 2.400 -2.763 0.834 -PXF O1 O O O 0 3.561 -3.232 0.877 -PXF C2 C2 C CR6 0 3.335 -0.619 -0.193 -PXF N2 N2 N NH2 0 4.617 -1.073 -0.187 -PXF C3 C3 C CR6 0 3.157 0.734 -0.732 -PXF O3 O3 O O 0 4.160 1.362 -1.134 -PXF C4 C4 C CR6 0 1.900 1.325 -0.802 -PXF O5 O5 O O 0 -0.390 1.221 -0.428 -PXF C6 C6 C CR6 0 -2.724 1.222 -0.092 -PXF C7 C7 C CR16 0 -3.849 0.553 0.344 -PXF C8 C8 C CR6 0 -3.787 -0.717 0.866 -PXF F8 F8 F F 0 -4.942 -1.289 1.271 -PXF C9 C9 C CR6 0 -2.581 -1.413 0.985 -PXF "C0'" C' C C 0 -2.610 -2.817 1.574 -PXF "O1'" O' O O 0 -1.530 -3.440 1.685 -PXF N10 N10 N NRD6 0 -0.173 -1.351 0.613 -PXF C11 C11 C CR66 0 0.930 -0.708 0.187 -PXF C12 C12 C CR66 0 0.838 0.622 -0.355 -PXF C13 C13 C CR66 0 -1.504 0.559 0.008 -PXF C14 C14 C CR66 0 -1.375 -0.753 0.537 -PXF C15 C15 C CH3 0 1.785 2.717 -1.363 -PXF C16 C16 C CH3 0 -2.832 2.614 -0.660 -PXF "OXT'" OXT' O OC -1 -3.717 -3.290 1.923 -PXF OXT OXT O OC -1 1.389 -3.389 1.223 -PXF HN21 HN21 H H 0 5.267 -0.560 -0.492 -PXF HN22 HN22 H H 0 4.820 -1.872 0.115 -PXF H7 H7 H H 0 -4.687 0.996 0.280 -PXF H151 H151 H H 0 0.877 2.891 -1.649 -PXF H152 H152 H H 0 2.369 2.813 -2.131 -PXF H153 H153 H H 0 2.038 3.362 -0.684 -PXF H161 H161 H H 0 -2.147 3.179 -0.270 -PXF H162 H162 H H 0 -3.704 2.990 -0.460 -PXF H163 H163 H H 0 -2.711 2.581 -1.622 +PXF C1 C1 C CR6 0 2.205 -1.407 0.234 +PXF C0 C C C 0 2.329 -2.860 0.689 +PXF O1 O O O 0 3.477 -3.309 0.884 +PXF C2 C2 C CR6 0 3.424 -0.642 -0.105 +PXF N2 N2 N NH2 0 4.688 -1.095 0.010 +PXF C3 C3 C CR6 0 3.308 0.725 -0.639 +PXF O3 O3 O O 0 4.359 1.373 -0.953 +PXF C4 C4 C CR6 0 1.978 1.352 -0.823 +PXF O5 O5 O O 0 -0.436 1.242 -0.445 +PXF C6 C6 C CR6 0 -2.814 1.225 -0.069 +PXF C7 C7 C CR16 0 -3.930 0.536 0.391 +PXF C8 C8 C CR6 0 -3.832 -0.732 0.909 +PXF F8 F8 F F 0 -4.961 -1.336 1.341 +PXF C9 C9 C CR6 0 -2.604 -1.390 1.002 +PXF "C0'" C' C C 0 -2.545 -2.798 1.584 +PXF "O1'" O' O O 0 -1.461 -3.408 1.738 +PXF N10 N10 N NRD6 0 -0.213 -1.301 0.590 +PXF C11 C11 C CR66 0 0.915 -0.720 0.168 +PXF C12 C12 C CR66 0 0.811 0.629 -0.364 +PXF C13 C13 C CR66 0 -1.575 0.590 0.005 +PXF C14 C14 C CR66 0 -1.459 -0.701 0.532 +PXF C15 C15 C CH3 0 1.913 2.727 -1.450 +PXF C16 C16 C CH3 0 -2.943 2.613 -0.637 +PXF "OXT'" OXT' O OC -1 -3.618 -3.365 1.913 +PXF OXT OXT O OC -1 1.318 -3.577 0.812 +PXF HN21 HN21 H H 0 5.364 -0.581 -0.215 +PXF HN22 HN22 H H 0 4.852 -1.901 0.310 +PXF H7 H7 H H 0 -4.769 0.964 0.341 +PXF H151 H151 H H 0 1.021 2.894 -1.780 +PXF H152 H152 H H 0 2.538 2.778 -2.186 +PXF H153 H153 H H 0 2.141 3.393 -0.787 +PXF H161 H161 H H 0 -2.233 3.176 -0.288 +PXF H162 H162 H H 0 -3.801 2.997 -0.388 +PXF H163 H163 H H 0 -2.877 2.574 -1.605 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -PXF C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} -PXF C0 C(C[6a]C[6a,6a]C[6a])(O)2 -PXF O1 O(CC[6a]O) -PXF C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|C<4>,1|N<2>} -PXF N2 N(C[6a]C[6a]2)(H)2 -PXF C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} -PXF O3 O(C[6a]C[6a]2) -PXF C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|N<3>,2|C<3>} -PXF O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} -PXF C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CH3){1|F<1>,1|N<2>,2|C<3>} -PXF C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]F)(H){1|O<2>,2|C<3>} -PXF C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|N<2>} +PXF C1 C[6](C[6,6]C[6,6]N[6])(C[6]C[6]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PXF C0 C(C[6]C[6,6]C[6])(O)2 +PXF O1 O(CC[6]O) +PXF C2 C[6](C[6]C[6,6]C)(C[6]C[6]O)(NHH){1|C<3>,1|C<4>,1|N<2>} +PXF N2 N(C[6]C[6]2)(H)2 +PXF C3 C[6](C[6]C[6,6]C)(C[6]C[6]N)(O){1|O<2>,2|C<3>} +PXF O3 O(C[6]C[6]2) +PXF C4 C[6](C[6,6]C[6,6]O[6])(C[6]C[6]O)(CH3){1|N<2>,1|N<3>,2|C<3>} +PXF O5 O[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|N<2>,2|C<4>,4|C<3>} +PXF C6 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CH3){1|F<1>,1|N<2>,2|C<3>} +PXF C7 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]F)(H){1|O<2>,2|C<3>} +PXF C8 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|N<2>} PXF F8 F(C[6a]C[6a]2) -PXF C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]F)(COO){1|H<1>,1|O<2>,2|C<3>} -PXF "C0'" C(C[6a]C[6a,6a]C[6a])(O)2 +PXF C9 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]F)(COO){1|H<1>,1|O<2>,2|C<3>} +PXF "C0'" C(C[6a]C[6,6a]C[6a])(O)2 PXF "O1'" O(CC[6a]O) -PXF N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|O<2>,6|C<3>} -PXF C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>} -PXF C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} -PXF C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>} -PXF C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|F<1>,3|C<3>} -PXF C15 C(C[6a]C[6a,6a]C[6a])(H)3 -PXF C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PXF N10 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|O<2>,6|C<3>} +PXF C11 C[6,6](C[6,6]C[6]O[6])(N[6]C[6,6a])(C[6]C[6]C){1|C<4>,1|N<3>,3|C<3>} +PXF C12 C[6,6](C[6,6]C[6]N[6])(O[6]C[6,6a])(C[6]C[6]C){1|O<1>,4|C<3>} +PXF C13 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]C)(O[6]C[6,6]){1|H<1>,4|C<3>} +PXF C14 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]C)(N[6]C[6,6]){1|C<4>,1|F<1>,3|C<3>} +PXF C15 C(C[6]C[6,6]C[6])(H)3 +PXF C16 C(C[6a]C[6,6a]C[6a])(H)3 PXF "OXT'" O(CC[6a]O) -PXF OXT O(CC[6a]O) -PXF HN21 H(NC[6a]H) -PXF HN22 H(NC[6a]H) +PXF OXT O(CC[6]O) +PXF HN21 H(NC[6]H) +PXF HN22 H(NC[6]H) PXF H7 H(C[6a]C[6a]2) -PXF H151 H(CC[6a]HH) -PXF H152 H(CC[6a]HH) -PXF H153 H(CC[6a]HH) +PXF H151 H(CC[6]HH) +PXF H152 H(CC[6]HH) +PXF H153 H(CC[6]HH) PXF H161 H(CC[6a]HH) PXF H162 H(CC[6a]HH) PXF H163 H(CC[6a]HH) @@ -104,42 +104,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PXF C1 C0 SINGLE n 1.509 0.0147 1.509 0.0147 -PXF C1 C2 DOUBLE y 1.402 0.0100 1.402 0.0100 -PXF C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 -PXF C0 O1 DOUBLE n 1.252 0.0135 1.252 0.0135 -PXF C2 N2 SINGLE n 1.345 0.0200 1.345 0.0200 -PXF C2 C3 SINGLE y 1.470 0.0200 1.470 0.0200 -PXF C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 -PXF C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 -PXF C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 -PXF C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 -PXF O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 -PXF O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 -PXF C6 C7 SINGLE y 1.376 0.0144 1.376 0.0144 -PXF C6 C13 DOUBLE y 1.397 0.0200 1.397 0.0200 -PXF C6 C16 SINGLE n 1.503 0.0126 1.503 0.0126 +PXF C1 C0 SINGLE n 1.514 0.0127 1.514 0.0127 +PXF C1 C2 DOUBLE n 1.445 0.0200 1.445 0.0200 +PXF C1 C11 SINGLE n 1.422 0.0200 1.422 0.0200 +PXF C0 O1 DOUBLE n 1.247 0.0168 1.247 0.0168 +PXF C2 N2 SINGLE n 1.337 0.0149 1.337 0.0149 +PXF C2 C3 SINGLE n 1.454 0.0200 1.454 0.0200 +PXF C3 O3 DOUBLE n 1.262 0.0200 1.262 0.0200 +PXF C3 C4 SINGLE n 1.461 0.0200 1.461 0.0200 +PXF C4 C12 DOUBLE n 1.424 0.0200 1.424 0.0200 +PXF C4 C15 SINGLE n 1.507 0.0100 1.507 0.0100 +PXF O5 C12 SINGLE n 1.373 0.0200 1.373 0.0200 +PXF O5 C13 SINGLE n 1.387 0.0129 1.387 0.0129 +PXF C6 C7 SINGLE y 1.388 0.0146 1.388 0.0146 +PXF C6 C13 DOUBLE y 1.395 0.0198 1.395 0.0198 +PXF C6 C16 SINGLE n 1.503 0.0100 1.503 0.0100 PXF C7 C8 DOUBLE y 1.372 0.0122 1.372 0.0122 PXF C8 F8 SINGLE n 1.351 0.0103 1.351 0.0103 -PXF C8 C9 SINGLE y 1.385 0.0152 1.385 0.0152 -PXF C9 "C0'" SINGLE n 1.514 0.0100 1.514 0.0100 -PXF C9 C14 DOUBLE y 1.431 0.0183 1.431 0.0183 -PXF "C0'" "O1'" DOUBLE n 1.252 0.0135 1.252 0.0135 -PXF N10 C11 DOUBLE y 1.332 0.0200 1.332 0.0200 -PXF N10 C14 SINGLE y 1.332 0.0200 1.332 0.0200 -PXF C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 -PXF C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 -PXF "C0'" "OXT'" SINGLE n 1.252 0.0135 1.252 0.0135 -PXF C0 OXT SINGLE n 1.252 0.0135 1.252 0.0135 -PXF N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 -PXF N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 -PXF C7 H7 SINGLE n 1.085 0.0150 0.950 0.0100 -PXF C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 -PXF C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 -PXF C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 -PXF C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 -PXF C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 -PXF C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 +PXF C8 C9 SINGLE y 1.389 0.0138 1.389 0.0138 +PXF C9 "C0'" SINGLE n 1.509 0.0147 1.509 0.0147 +PXF C9 C14 DOUBLE y 1.404 0.0153 1.404 0.0153 +PXF "C0'" "O1'" DOUBLE n 1.255 0.0175 1.255 0.0175 +PXF N10 C11 DOUBLE n 1.310 0.0198 1.310 0.0198 +PXF N10 C14 SINGLE n 1.370 0.0200 1.370 0.0200 +PXF C11 C12 SINGLE n 1.420 0.0200 1.420 0.0200 +PXF C13 C14 SINGLE y 1.407 0.0200 1.407 0.0200 +PXF "C0'" "OXT'" SINGLE n 1.255 0.0175 1.255 0.0175 +PXF C0 OXT SINGLE n 1.247 0.0168 1.247 0.0168 +PXF N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +PXF N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 +PXF C7 H7 SINGLE n 1.085 0.0150 0.943 0.0169 +PXF C15 H151 SINGLE n 1.092 0.0100 0.967 0.0179 +PXF C15 H152 SINGLE n 1.092 0.0100 0.967 0.0179 +PXF C15 H153 SINGLE n 1.092 0.0100 0.967 0.0179 +PXF C16 H161 SINGLE n 1.092 0.0100 0.971 0.0186 +PXF C16 H162 SINGLE n 1.092 0.0100 0.971 0.0186 +PXF C16 H163 SINGLE n 1.092 0.0100 0.971 0.0186 loop_ _chem_comp_angle.comp_id @@ -148,65 +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 -PXF C0 C1 C2 122.070 3.00 -PXF C0 C1 C11 119.255 3.00 -PXF C2 C1 C11 118.674 3.00 -PXF C1 C0 O1 117.488 1.50 -PXF C1 C0 OXT 117.488 1.50 -PXF O1 C0 OXT 125.024 1.50 -PXF C1 C2 N2 121.932 3.00 -PXF C1 C2 C3 119.909 3.00 -PXF N2 C2 C3 118.160 2.11 -PXF C2 N2 HN21 119.788 3.00 -PXF C2 N2 HN22 119.788 3.00 -PXF HN21 N2 HN22 120.423 3.00 -PXF C2 C3 O3 120.305 3.00 -PXF C2 C3 C4 120.617 1.72 -PXF O3 C3 C4 119.078 1.50 -PXF C3 C4 C12 118.848 1.50 -PXF C3 C4 C15 118.815 1.50 -PXF C12 C4 C15 122.337 1.50 -PXF C12 O5 C13 120.181 2.78 -PXF C7 C6 C13 117.340 1.50 -PXF C7 C6 C16 120.290 3.00 -PXF C13 C6 C16 122.370 1.50 -PXF C6 C7 C8 120.597 1.50 -PXF C6 C7 H7 118.824 1.50 -PXF C8 C7 H7 120.579 1.50 -PXF C7 C8 F8 119.193 1.50 -PXF C7 C8 C9 120.667 1.50 -PXF F8 C8 C9 120.140 1.50 -PXF C8 C9 "C0'" 120.110 3.00 -PXF C8 C9 C14 119.221 1.54 -PXF "C0'" C9 C14 120.669 3.00 -PXF C9 "C0'" "O1'" 117.488 1.50 -PXF C9 "C0'" "OXT'" 117.488 1.50 -PXF "O1'" "C0'" "OXT'" 125.024 1.50 -PXF C11 N10 C14 118.058 1.50 -PXF C1 C11 N10 119.683 2.63 -PXF C1 C11 C12 118.911 1.50 -PXF N10 C11 C12 121.406 1.50 -PXF C4 C12 O5 117.485 1.50 -PXF C4 C12 C11 123.040 1.50 -PXF O5 C12 C11 119.474 1.50 -PXF O5 C13 C6 117.374 1.77 -PXF O5 C13 C14 119.474 1.50 -PXF C6 C13 C14 123.152 1.50 -PXF C9 C14 N10 119.571 2.63 -PXF C9 C14 C13 119.023 1.50 -PXF N10 C14 C13 121.406 1.50 -PXF C4 C15 H151 109.471 1.50 -PXF C4 C15 H152 109.471 1.50 -PXF C4 C15 H153 109.471 1.50 -PXF H151 C15 H152 109.207 2.17 -PXF H151 C15 H153 109.207 2.17 -PXF H152 C15 H153 109.207 2.17 -PXF C6 C16 H161 109.451 1.50 -PXF C6 C16 H162 109.451 1.50 -PXF C6 C16 H163 109.451 1.50 -PXF H161 C16 H162 109.207 2.17 -PXF H161 C16 H163 109.207 2.17 -PXF H162 C16 H163 109.207 2.17 +PXF C0 C1 C2 120.628 3.00 +PXF C0 C1 C11 119.358 3.00 +PXF C2 C1 C11 120.014 3.00 +PXF C1 C0 O1 117.060 3.00 +PXF C1 C0 OXT 117.060 3.00 +PXF O1 C0 OXT 125.879 2.69 +PXF C1 C2 N2 123.874 3.00 +PXF C1 C2 C3 120.117 3.00 +PXF N2 C2 C3 116.009 3.00 +PXF C2 N2 HN21 119.699 3.00 +PXF C2 N2 HN22 119.699 3.00 +PXF HN21 N2 HN22 120.603 3.00 +PXF C2 C3 O3 120.731 3.00 +PXF C2 C3 C4 120.471 3.00 +PXF O3 C3 C4 118.798 1.52 +PXF C3 C4 C12 120.014 3.00 +PXF C3 C4 C15 116.823 3.00 +PXF C12 C4 C15 123.163 3.00 +PXF C12 O5 C13 119.536 1.50 +PXF C7 C6 C13 117.946 1.89 +PXF C7 C6 C16 120.696 3.00 +PXF C13 C6 C16 121.357 1.50 +PXF C6 C7 C8 120.736 1.50 +PXF C6 C7 H7 118.517 1.50 +PXF C8 C7 H7 120.748 1.50 +PXF C7 C8 F8 119.228 1.50 +PXF C7 C8 C9 120.596 1.50 +PXF F8 C8 C9 120.175 1.50 +PXF C8 C9 "C0'" 119.747 3.00 +PXF C8 C9 C14 119.246 2.26 +PXF "C0'" C9 C14 121.007 1.50 +PXF C9 "C0'" "O1'" 118.173 3.00 +PXF C9 "C0'" "OXT'" 118.173 3.00 +PXF "O1'" "C0'" "OXT'" 123.654 2.55 +PXF C11 N10 C14 118.770 3.00 +PXF C1 C11 N10 120.102 3.00 +PXF C1 C11 C12 119.692 3.00 +PXF N10 C11 C12 120.206 3.00 +PXF C4 C12 O5 120.028 3.00 +PXF C4 C12 C11 119.692 3.00 +PXF O5 C12 C11 120.280 1.61 +PXF O5 C13 C6 119.434 3.00 +PXF O5 C13 C14 120.440 1.67 +PXF C6 C13 C14 120.126 2.55 +PXF C9 C14 N10 117.882 1.50 +PXF C9 C14 C13 121.350 3.00 +PXF N10 C14 C13 120.768 1.50 +PXF C4 C15 H151 109.472 1.50 +PXF C4 C15 H152 109.472 1.50 +PXF C4 C15 H153 109.472 1.50 +PXF H151 C15 H152 109.462 1.50 +PXF H151 C15 H153 109.462 1.50 +PXF H152 C15 H153 109.462 1.50 +PXF C6 C16 H161 109.478 1.50 +PXF C6 C16 H162 109.478 1.50 +PXF C6 C16 H163 109.478 1.50 +PXF H161 C16 H162 109.278 3.00 +PXF H161 C16 H163 109.278 3.00 +PXF H162 C16 H163 109.278 3.00 loop_ _chem_comp_tor.comp_id @@ -218,103 +218,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PXF sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PXF const_0 C0 C1 C11 N10 0.000 0.0 1 -PXF const_1 C0 C1 C2 N2 0.000 0.0 1 -PXF const_2 C6 C7 C8 F8 180.000 0.0 1 -PXF const_3 F8 C8 C9 "C0'" 0.000 0.0 1 -PXF sp2_sp2_2 "O1'" "C0'" C9 C8 180.000 5.0 2 -PXF const_4 N10 C14 C9 "C0'" 0.000 0.0 1 -PXF const_5 C1 C11 N10 C14 180.000 0.0 1 -PXF const_6 C9 C14 N10 C11 180.000 0.0 1 -PXF const_7 C1 C11 C12 C4 0.000 0.0 1 -PXF const_8 O5 C13 C14 C9 180.000 0.0 1 -PXF sp2_sp2_3 C1 C2 N2 HN21 180.000 5.0 2 -PXF const_9 N2 C2 C3 O3 0.000 0.0 1 -PXF const_10 O3 C3 C4 C15 0.000 0.0 1 -PXF const_11 O5 C12 C4 C15 0.000 0.0 1 -PXF sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 -PXF const_12 C4 C12 O5 C13 180.000 0.0 1 -PXF const_13 C6 C13 O5 C12 180.000 0.0 1 -PXF const_14 C16 C6 C7 C8 180.000 0.0 1 -PXF const_15 O5 C13 C6 C16 0.000 0.0 1 -PXF sp2_sp3_2 C7 C6 C16 H161 150.000 20.0 6 +PXF sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PXF sp2_sp2_2 C0 C1 C11 N10 0.000 5.0 1 +PXF sp2_sp2_3 C0 C1 C2 N2 0.000 5.0 1 +PXF const_0 C6 C7 C8 F8 180.000 0.0 1 +PXF const_1 F8 C8 C9 "C0'" 0.000 0.0 1 +PXF sp2_sp2_4 "O1'" "C0'" C9 C8 180.000 5.0 2 +PXF const_2 N10 C14 C9 "C0'" 0.000 0.0 1 +PXF sp2_sp2_5 C1 C11 N10 C14 180.000 5.0 1 +PXF sp2_sp2_6 C9 C14 N10 C11 180.000 5.0 1 +PXF sp2_sp2_7 C1 C11 C12 C4 0.000 5.0 1 +PXF const_3 O5 C13 C14 C9 180.000 0.0 1 +PXF sp2_sp2_8 C1 C2 N2 HN21 180.000 5.0 2 +PXF sp2_sp2_9 N2 C2 C3 O3 0.000 5.0 1 +PXF sp2_sp2_10 O3 C3 C4 C15 0.000 5.0 1 +PXF sp2_sp2_11 O5 C12 C4 C15 0.000 5.0 1 +PXF sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PXF sp2_sp2_12 C4 C12 O5 C13 180.000 5.0 1 +PXF sp2_sp2_13 C6 C13 O5 C12 180.000 5.0 1 +PXF const_4 C16 C6 C7 C8 180.000 0.0 1 +PXF const_5 O5 C13 C6 C16 0.000 0.0 1 +PXF sp2_sp3_2 C7 C6 C16 H161 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 -PXF plan-1 C0 0.020 -PXF plan-1 C1 0.020 -PXF plan-1 C11 0.020 -PXF plan-1 C12 0.020 -PXF plan-1 C15 0.020 -PXF plan-1 C2 0.020 -PXF plan-1 C3 0.020 -PXF plan-1 C4 0.020 -PXF plan-1 N10 0.020 -PXF plan-1 N2 0.020 -PXF plan-1 O3 0.020 -PXF plan-1 O5 0.020 -PXF plan-2 "C0'" 0.020 -PXF plan-2 C13 0.020 -PXF plan-2 C14 0.020 -PXF plan-2 C16 0.020 -PXF plan-2 C6 0.020 -PXF plan-2 C7 0.020 -PXF plan-2 C8 0.020 -PXF plan-2 C9 0.020 -PXF plan-2 F8 0.020 -PXF plan-2 H7 0.020 -PXF plan-2 N10 0.020 -PXF plan-2 O5 0.020 -PXF plan-3 C1 0.020 -PXF plan-3 C11 0.020 -PXF plan-3 C12 0.020 -PXF plan-3 C13 0.020 -PXF plan-3 C14 0.020 -PXF plan-3 C4 0.020 -PXF plan-3 C6 0.020 -PXF plan-3 C9 0.020 -PXF plan-3 N10 0.020 -PXF plan-3 O5 0.020 -PXF plan-4 C0 0.020 -PXF plan-4 C1 0.020 -PXF plan-4 O1 0.020 -PXF plan-4 OXT 0.020 -PXF plan-5 C2 0.020 -PXF plan-5 HN21 0.020 -PXF plan-5 HN22 0.020 -PXF plan-5 N2 0.020 -PXF plan-6 "C0'" 0.020 -PXF plan-6 C9 0.020 -PXF plan-6 "O1'" 0.020 -PXF plan-6 "OXT'" 0.020 +PXF plan-1 "C0'" 0.020 +PXF plan-1 C13 0.020 +PXF plan-1 C14 0.020 +PXF plan-1 C16 0.020 +PXF plan-1 C6 0.020 +PXF plan-1 C7 0.020 +PXF plan-1 C8 0.020 +PXF plan-1 C9 0.020 +PXF plan-1 F8 0.020 +PXF plan-1 H7 0.020 +PXF plan-1 N10 0.020 +PXF plan-1 O5 0.020 +PXF plan-2 C0 0.020 +PXF plan-2 C1 0.020 +PXF plan-2 C11 0.020 +PXF plan-2 C2 0.020 +PXF plan-3 C0 0.020 +PXF plan-3 C1 0.020 +PXF plan-3 O1 0.020 +PXF plan-3 OXT 0.020 +PXF plan-4 C1 0.020 +PXF plan-4 C2 0.020 +PXF plan-4 C3 0.020 +PXF plan-4 N2 0.020 +PXF plan-5 C2 0.020 +PXF plan-5 HN21 0.020 +PXF plan-5 HN22 0.020 +PXF plan-5 N2 0.020 +PXF plan-6 C2 0.020 +PXF plan-6 C3 0.020 +PXF plan-6 C4 0.020 +PXF plan-6 O3 0.020 +PXF plan-7 C12 0.020 +PXF plan-7 C15 0.020 +PXF plan-7 C3 0.020 +PXF plan-7 C4 0.020 +PXF plan-8 "C0'" 0.020 +PXF plan-8 C9 0.020 +PXF plan-8 "O1'" 0.020 +PXF plan-8 "OXT'" 0.020 +PXF plan-9 C1 0.020 +PXF plan-9 C11 0.020 +PXF plan-9 C12 0.020 +PXF plan-9 N10 0.020 +PXF plan-10 C11 0.020 +PXF plan-10 C12 0.020 +PXF plan-10 C4 0.020 +PXF plan-10 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 -PXF ring-1 C1 YES -PXF ring-1 C2 YES -PXF ring-1 C3 YES -PXF ring-1 C4 YES -PXF ring-1 C11 YES -PXF ring-1 C12 YES +PXF ring-1 C1 NO +PXF ring-1 C2 NO +PXF ring-1 C3 NO +PXF ring-1 C4 NO +PXF ring-1 C11 NO +PXF ring-1 C12 NO PXF ring-2 C6 YES PXF ring-2 C7 YES PXF ring-2 C8 YES PXF ring-2 C9 YES PXF ring-2 C13 YES PXF ring-2 C14 YES -PXF ring-3 O5 YES -PXF ring-3 N10 YES -PXF ring-3 C11 YES -PXF ring-3 C12 YES -PXF ring-3 C13 YES -PXF ring-3 C14 YES +PXF ring-3 O5 NO +PXF ring-3 N10 NO +PXF ring-3 C11 NO +PXF ring-3 C12 NO +PXF ring-3 C13 NO +PXF ring-3 C14 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -335,7 +337,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PXF acedrg 314 "dictionary generator" +PXF acedrg 317 "dictionary generator" PXF acedrg_database 12 "data source" PXF rdkit 2023.03.3 "Chemoinformatics tool" -PXF servalcat 0.4.102 'optimization tool' +PXF servalcat 0.4.83 'optimization tool' diff --git a/p/PXZ.cif b/p/PXZ.cif index 68f5b3bafd..52651b3123 100644 --- a/p/PXZ.cif +++ b/p/PXZ.cif @@ -20,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PXZ C1 C1 C CR6 0 2.094 -1.534 -0.345 -PXZ C0 C C C 0 2.117 -3.027 -0.679 -PXZ O1 O O O 0 1.031 -3.632 -0.820 -PXZ C2 C2 C CR6 0 3.294 -0.814 -0.184 -PXZ N2 N2 N NH2 0 4.538 -1.349 -0.306 -PXZ C3 C3 C CR6 0 3.261 0.618 0.136 -PXZ O3 O3 O O 0 4.342 1.231 0.274 -PXZ C4 C4 C CR6 0 2.058 1.298 0.288 -PXZ O5 O5 O O 0 -0.265 1.291 0.293 -PXZ C6 C6 C CR6 0 -2.624 1.403 0.325 -PXZ C7 C7 C CR16 0 -3.825 0.748 0.177 -PXZ C8 C8 C CR16 0 -3.898 -0.622 -0.128 -PXZ C9 C9 C CR6 0 -2.763 -1.394 -0.302 -PXZ "C0'" C' C C 0 -2.944 -2.870 -0.633 -PXZ "O1'" O' O O 0 -4.109 -3.325 -0.740 -PXZ N10 N10 N NRD6 0 -0.326 -1.426 -0.316 -PXZ C11 C11 C CR66 0 0.858 -0.798 -0.178 -PXZ C12 C12 C CR66 0 0.909 0.605 0.137 -PXZ C13 C13 C CR66 0 -1.463 0.647 0.152 -PXZ C14 C14 C CR66 0 -1.475 -0.746 -0.160 -PXZ C15 C15 C CH3 0 2.092 2.766 0.619 -PXZ C16 C16 C CH3 0 -2.585 2.873 0.651 -PXZ "OXT'" OXT' O OC -1 -1.923 -3.577 -0.786 -PXZ OXT OXT O OC -1 3.236 -3.579 -0.795 -PXZ HN21 HN21 H H 0 5.249 -0.840 -0.192 -PXZ HN22 HN22 H H 0 4.657 -2.197 -0.498 -PXZ H7 H7 H H 0 -4.625 1.234 0.288 -PXZ H8 H8 H H 0 -4.743 -1.021 -0.216 -PXZ H151 H151 H H 0 1.252 3.185 0.381 -PXZ H152 H152 H H 0 2.800 3.202 0.120 -PXZ H153 H153 H H 0 2.250 2.880 1.569 -PXZ H161 H161 H H 0 -1.938 3.034 1.356 -PXZ H162 H162 H H 0 -3.459 3.173 0.949 -PXZ H163 H163 H H 0 -2.328 3.373 -0.139 +PXZ C1 C1 C CR6 0 2.077 -1.560 -0.391 +PXZ C0 C C C 0 2.069 -3.023 -0.831 +PXZ O1 O O O 0 1.008 -3.590 -1.154 +PXZ C2 C2 C CR6 0 3.367 -0.890 -0.119 +PXZ N2 N2 N NH2 0 4.580 -1.476 -0.170 +PXZ C3 C3 C CR6 0 3.394 0.542 0.221 +PXZ O3 O3 O O 0 4.508 1.119 0.440 +PXZ C4 C4 C CR6 0 2.136 1.321 0.303 +PXZ O5 O5 O O 0 -0.307 1.321 0.295 +PXZ C6 C6 C CR6 0 -2.710 1.406 0.334 +PXZ C7 C7 C CR16 0 -3.912 0.726 0.190 +PXZ C8 C8 C CR16 0 -3.954 -0.623 -0.111 +PXZ C9 C9 C CR6 0 -2.793 -1.374 -0.279 +PXZ "C0'" C' C C 0 -2.890 -2.860 -0.614 +PXZ "O1'" O' O O 0 -4.019 -3.377 -0.821 +PXZ N10 N10 N NRD6 0 -0.362 -1.368 -0.305 +PXZ C11 C11 C CR66 0 0.843 -0.799 -0.191 +PXZ C12 C12 C CR66 0 0.882 0.616 0.139 +PXZ C13 C13 C CR66 0 -1.532 0.681 0.162 +PXZ C14 C14 C CR66 0 -1.559 -0.689 -0.142 +PXZ C15 C15 C CH3 0 2.230 2.804 0.584 +PXZ C16 C16 C CH3 0 -2.656 2.875 0.657 +PXZ "OXT'" OXT' O OC -1 -1.872 -3.591 -0.660 +PXZ OXT OXT O OC -1 3.162 -3.628 -0.849 +PXZ HN21 HN21 H H 0 5.304 -1.009 0.003 +PXZ HN22 HN22 H H 0 4.662 -2.324 -0.371 +PXZ H7 H7 H H 0 -4.715 1.192 0.301 +PXZ H8 H8 H H 0 -4.788 -1.046 -0.195 +PXZ H151 H151 H H 0 1.405 3.238 0.330 +PXZ H152 H152 H H 0 2.958 3.186 0.076 +PXZ H153 H153 H H 0 2.389 2.944 1.528 +PXZ H161 H161 H H 0 -2.034 3.025 1.387 +PXZ H162 H162 H H 0 -3.537 3.189 0.920 +PXZ H163 H163 H H 0 -2.359 3.368 -0.125 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -PXZ C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>} -PXZ C0 C(C[6a]C[6a,6a]C[6a])(O)2 -PXZ O1 O(CC[6a]O) -PXZ C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|C<4>,1|N<2>} -PXZ N2 N(C[6a]C[6a]2)(H)2 -PXZ C3 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>} -PXZ O3 O(C[6a]C[6a]2) -PXZ C4 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|N<3>,2|C<3>} -PXZ O5 O[6a](C[6a,6a]C[6a,6a]C[6a])2{1|N<2>,2|C<4>,4|C<3>} -PXZ C6 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,2|C<3>} -PXZ C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} -PXZ C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>} -PXZ C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,2|C<3>} -PXZ "C0'" C(C[6a]C[6a,6a]C[6a])(O)2 +PXZ C1 C[6](C[6,6]C[6,6]N[6])(C[6]C[6]N)(COO){1|O<1>,1|O<2>,2|C<3>} +PXZ C0 C(C[6]C[6,6]C[6])(O)2 +PXZ O1 O(CC[6]O) +PXZ C2 C[6](C[6]C[6,6]C)(C[6]C[6]O)(NHH){1|C<3>,1|C<4>,1|N<2>} +PXZ N2 N(C[6]C[6]2)(H)2 +PXZ C3 C[6](C[6]C[6,6]C)(C[6]C[6]N)(O){1|O<2>,2|C<3>} +PXZ O3 O(C[6]C[6]2) +PXZ C4 C[6](C[6,6]C[6,6]O[6])(C[6]C[6]O)(CH3){1|N<2>,1|N<3>,2|C<3>} +PXZ O5 O[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|N<2>,2|C<4>,4|C<3>} +PXZ C6 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,2|C<3>} +PXZ C7 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +PXZ C8 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>} +PXZ C9 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,2|C<3>} +PXZ "C0'" C(C[6a]C[6,6a]C[6a])(O)2 PXZ "O1'" O(CC[6a]O) -PXZ N10 N[6a](C[6a,6a]C[6a,6a]C[6a])2{1|O<2>,6|C<3>} -PXZ C11 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>} -PXZ C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|O<1>,4|C<3>} -PXZ C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(O[6a]C[6a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>} -PXZ C14 C[6a,6a](C[6a,6a]C[6a]O[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>} -PXZ C15 C(C[6a]C[6a,6a]C[6a])(H)3 -PXZ C16 C(C[6a]C[6a,6a]C[6a])(H)3 +PXZ N10 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]){1|O<2>,6|C<3>} +PXZ C11 C[6,6](C[6,6]C[6]O[6])(N[6]C[6,6a])(C[6]C[6]C){1|C<4>,1|N<3>,3|C<3>} +PXZ C12 C[6,6](C[6,6]C[6]N[6])(O[6]C[6,6a])(C[6]C[6]C){1|O<1>,4|C<3>} +PXZ C13 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]C)(O[6]C[6,6]){1|H<1>,4|C<3>} +PXZ C14 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]C)(N[6]C[6,6]){1|C<4>,1|H<1>,3|C<3>} +PXZ C15 C(C[6]C[6,6]C[6])(H)3 +PXZ C16 C(C[6a]C[6,6a]C[6a])(H)3 PXZ "OXT'" O(CC[6a]O) -PXZ OXT O(CC[6a]O) -PXZ HN21 H(NC[6a]H) -PXZ HN22 H(NC[6a]H) +PXZ OXT O(CC[6]O) +PXZ HN21 H(NC[6]H) +PXZ HN22 H(NC[6]H) PXZ H7 H(C[6a]C[6a]2) PXZ H8 H(C[6a]C[6a]2) -PXZ H151 H(CC[6a]HH) -PXZ H152 H(CC[6a]HH) -PXZ H153 H(CC[6a]HH) +PXZ H151 H(CC[6]HH) +PXZ H152 H(CC[6]HH) +PXZ H153 H(CC[6]HH) PXZ H161 H(CC[6a]HH) PXZ H162 H(CC[6a]HH) PXZ H163 H(CC[6a]HH) @@ -104,42 +104,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PXZ C1 C0 SINGLE n 1.509 0.0147 1.509 0.0147 -PXZ C1 C2 DOUBLE y 1.402 0.0100 1.402 0.0100 -PXZ C1 C11 SINGLE y 1.434 0.0130 1.434 0.0130 -PXZ C0 O1 DOUBLE n 1.252 0.0135 1.252 0.0135 -PXZ C2 N2 SINGLE n 1.345 0.0200 1.345 0.0200 -PXZ C2 C3 SINGLE y 1.470 0.0200 1.470 0.0200 -PXZ C3 O3 DOUBLE n 1.249 0.0200 1.249 0.0200 -PXZ C3 C4 SINGLE y 1.392 0.0120 1.392 0.0120 -PXZ C4 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 -PXZ C4 C15 SINGLE n 1.501 0.0100 1.501 0.0100 -PXZ O5 C12 SINGLE y 1.370 0.0100 1.370 0.0100 -PXZ O5 C13 SINGLE y 1.370 0.0100 1.370 0.0100 -PXZ C6 C7 SINGLE y 1.375 0.0133 1.375 0.0133 -PXZ C6 C13 DOUBLE y 1.397 0.0200 1.397 0.0200 -PXZ C6 C16 SINGLE n 1.503 0.0126 1.503 0.0126 -PXZ C7 C8 DOUBLE y 1.405 0.0100 1.405 0.0100 -PXZ C8 C9 SINGLE y 1.376 0.0129 1.376 0.0129 -PXZ C9 "C0'" SINGLE n 1.514 0.0100 1.514 0.0100 -PXZ C9 C14 DOUBLE y 1.431 0.0183 1.431 0.0183 -PXZ "C0'" "O1'" DOUBLE n 1.252 0.0135 1.252 0.0135 -PXZ N10 C11 DOUBLE y 1.332 0.0200 1.332 0.0200 -PXZ N10 C14 SINGLE y 1.332 0.0200 1.332 0.0200 -PXZ C11 C12 SINGLE y 1.431 0.0200 1.431 0.0200 -PXZ C13 C14 SINGLE y 1.431 0.0200 1.431 0.0200 -PXZ "C0'" "OXT'" SINGLE n 1.252 0.0135 1.252 0.0135 -PXZ C0 OXT SINGLE n 1.252 0.0135 1.252 0.0135 -PXZ N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 -PXZ N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 -PXZ C7 H7 SINGLE n 1.085 0.0150 0.942 0.0100 -PXZ C8 H8 SINGLE n 1.085 0.0150 0.940 0.0144 -PXZ C15 H151 SINGLE n 1.092 0.0100 0.970 0.0185 -PXZ C15 H152 SINGLE n 1.092 0.0100 0.970 0.0185 -PXZ C15 H153 SINGLE n 1.092 0.0100 0.970 0.0185 -PXZ C16 H161 SINGLE n 1.092 0.0100 0.970 0.0185 -PXZ C16 H162 SINGLE n 1.092 0.0100 0.970 0.0185 -PXZ C16 H163 SINGLE n 1.092 0.0100 0.970 0.0185 +PXZ C1 C0 SINGLE n 1.514 0.0127 1.514 0.0127 +PXZ C1 C2 DOUBLE n 1.445 0.0200 1.445 0.0200 +PXZ C1 C11 SINGLE n 1.422 0.0200 1.422 0.0200 +PXZ C0 O1 DOUBLE n 1.247 0.0168 1.247 0.0168 +PXZ C2 N2 SINGLE n 1.337 0.0149 1.337 0.0149 +PXZ C2 C3 SINGLE n 1.454 0.0200 1.454 0.0200 +PXZ C3 O3 DOUBLE n 1.262 0.0200 1.262 0.0200 +PXZ C3 C4 SINGLE n 1.461 0.0200 1.461 0.0200 +PXZ C4 C12 DOUBLE n 1.424 0.0200 1.424 0.0200 +PXZ C4 C15 SINGLE n 1.507 0.0100 1.507 0.0100 +PXZ O5 C12 SINGLE n 1.373 0.0200 1.373 0.0200 +PXZ O5 C13 SINGLE n 1.387 0.0129 1.387 0.0129 +PXZ C6 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +PXZ C6 C13 DOUBLE y 1.395 0.0198 1.395 0.0198 +PXZ C6 C16 SINGLE n 1.503 0.0100 1.503 0.0100 +PXZ C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 +PXZ C8 C9 SINGLE y 1.388 0.0117 1.388 0.0117 +PXZ C9 "C0'" SINGLE n 1.509 0.0147 1.509 0.0147 +PXZ C9 C14 DOUBLE y 1.404 0.0153 1.404 0.0153 +PXZ "C0'" "O1'" DOUBLE n 1.255 0.0175 1.255 0.0175 +PXZ N10 C11 DOUBLE n 1.310 0.0198 1.310 0.0198 +PXZ N10 C14 SINGLE n 1.370 0.0200 1.370 0.0200 +PXZ C11 C12 SINGLE n 1.420 0.0200 1.420 0.0200 +PXZ C13 C14 SINGLE y 1.407 0.0200 1.407 0.0200 +PXZ "C0'" "OXT'" SINGLE n 1.255 0.0175 1.255 0.0175 +PXZ C0 OXT SINGLE n 1.247 0.0168 1.247 0.0168 +PXZ N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +PXZ N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 +PXZ C7 H7 SINGLE n 1.085 0.0150 0.935 0.0101 +PXZ C8 H8 SINGLE n 1.085 0.0150 0.940 0.0127 +PXZ C15 H151 SINGLE n 1.092 0.0100 0.967 0.0179 +PXZ C15 H152 SINGLE n 1.092 0.0100 0.967 0.0179 +PXZ C15 H153 SINGLE n 1.092 0.0100 0.967 0.0179 +PXZ C16 H161 SINGLE n 1.092 0.0100 0.971 0.0186 +PXZ C16 H162 SINGLE n 1.092 0.0100 0.971 0.0186 +PXZ C16 H163 SINGLE n 1.092 0.0100 0.971 0.0186 loop_ _chem_comp_angle.comp_id @@ -148,65 +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 -PXZ C0 C1 C2 122.070 3.00 -PXZ C0 C1 C11 119.255 3.00 -PXZ C2 C1 C11 118.674 3.00 -PXZ C1 C0 O1 117.488 1.50 -PXZ C1 C0 OXT 117.488 1.50 -PXZ O1 C0 OXT 125.024 1.50 -PXZ C1 C2 N2 121.932 3.00 -PXZ C1 C2 C3 119.909 3.00 -PXZ N2 C2 C3 118.160 2.11 -PXZ C2 N2 HN21 119.788 3.00 -PXZ C2 N2 HN22 119.788 3.00 -PXZ HN21 N2 HN22 120.423 3.00 -PXZ C2 C3 O3 120.305 3.00 -PXZ C2 C3 C4 120.617 1.72 -PXZ O3 C3 C4 119.078 1.50 -PXZ C3 C4 C12 118.848 1.50 -PXZ C3 C4 C15 118.815 1.50 -PXZ C12 C4 C15 122.337 1.50 -PXZ C12 O5 C13 120.181 2.78 -PXZ C7 C6 C13 116.936 1.50 -PXZ C7 C6 C16 120.492 3.00 -PXZ C13 C6 C16 122.572 1.50 -PXZ C6 C7 C8 121.311 1.50 -PXZ C6 C7 H7 119.203 1.50 -PXZ C8 C7 H7 119.486 1.50 -PXZ C7 C8 C9 120.965 1.50 -PXZ C7 C8 H8 119.768 1.50 -PXZ C9 C8 H8 119.267 1.50 -PXZ C8 C9 "C0'" 118.927 3.00 -PXZ C8 C9 C14 119.420 1.50 -PXZ "C0'" C9 C14 121.653 3.00 -PXZ C9 "C0'" "O1'" 117.706 1.50 -PXZ C9 "C0'" "OXT'" 117.706 1.50 -PXZ "O1'" "C0'" "OXT'" 124.588 1.50 -PXZ C11 N10 C14 118.058 1.50 -PXZ C1 C11 N10 119.683 2.63 -PXZ C1 C11 C12 118.911 1.50 -PXZ N10 C11 C12 121.406 1.50 -PXZ C4 C12 O5 117.485 1.50 -PXZ C4 C12 C11 123.040 1.50 -PXZ O5 C12 C11 119.474 1.50 -PXZ O5 C13 C6 117.777 1.77 -PXZ O5 C13 C14 119.474 1.50 -PXZ C6 C13 C14 122.749 1.50 -PXZ C9 C14 N10 119.975 2.63 -PXZ C9 C14 C13 118.619 1.50 -PXZ N10 C14 C13 121.406 1.50 -PXZ C4 C15 H151 109.471 1.50 -PXZ C4 C15 H152 109.471 1.50 -PXZ C4 C15 H153 109.471 1.50 -PXZ H151 C15 H152 109.207 2.17 -PXZ H151 C15 H153 109.207 2.17 -PXZ H152 C15 H153 109.207 2.17 -PXZ C6 C16 H161 109.451 1.50 -PXZ C6 C16 H162 109.451 1.50 -PXZ C6 C16 H163 109.451 1.50 -PXZ H161 C16 H162 109.207 2.17 -PXZ H161 C16 H163 109.207 2.17 -PXZ H162 C16 H163 109.207 2.17 +PXZ C0 C1 C2 120.628 3.00 +PXZ C0 C1 C11 119.358 3.00 +PXZ C2 C1 C11 120.014 3.00 +PXZ C1 C0 O1 117.060 3.00 +PXZ C1 C0 OXT 117.060 3.00 +PXZ O1 C0 OXT 125.879 2.69 +PXZ C1 C2 N2 123.874 3.00 +PXZ C1 C2 C3 120.117 3.00 +PXZ N2 C2 C3 116.009 3.00 +PXZ C2 N2 HN21 119.699 3.00 +PXZ C2 N2 HN22 119.699 3.00 +PXZ HN21 N2 HN22 120.603 3.00 +PXZ C2 C3 O3 120.731 3.00 +PXZ C2 C3 C4 120.471 3.00 +PXZ O3 C3 C4 118.798 1.52 +PXZ C3 C4 C12 120.014 3.00 +PXZ C3 C4 C15 116.823 3.00 +PXZ C12 C4 C15 123.163 3.00 +PXZ C12 O5 C13 119.536 1.50 +PXZ C7 C6 C13 117.684 1.89 +PXZ C7 C6 C16 122.032 1.50 +PXZ C13 C6 C16 120.284 1.50 +PXZ C6 C7 C8 121.334 1.50 +PXZ C6 C7 H7 119.301 1.50 +PXZ C8 C7 H7 119.364 1.50 +PXZ C7 C8 C9 121.046 1.91 +PXZ C7 C8 H8 119.746 1.50 +PXZ C9 C8 H8 119.208 1.50 +PXZ C8 C9 "C0'" 119.878 3.00 +PXZ C8 C9 C14 118.984 2.26 +PXZ "C0'" C9 C14 121.138 1.50 +PXZ C9 "C0'" "O1'" 118.173 3.00 +PXZ C9 "C0'" "OXT'" 118.173 3.00 +PXZ "O1'" "C0'" "OXT'" 123.654 2.55 +PXZ C11 N10 C14 118.770 3.00 +PXZ C1 C11 N10 120.102 3.00 +PXZ C1 C11 C12 119.692 3.00 +PXZ N10 C11 C12 120.206 3.00 +PXZ C4 C12 O5 120.028 3.00 +PXZ C4 C12 C11 119.692 3.00 +PXZ O5 C12 C11 120.280 1.61 +PXZ O5 C13 C6 119.696 3.00 +PXZ O5 C13 C14 120.440 1.67 +PXZ C6 C13 C14 119.864 2.55 +PXZ C9 C14 N10 118.144 1.50 +PXZ C9 C14 C13 121.088 3.00 +PXZ N10 C14 C13 120.768 1.50 +PXZ C4 C15 H151 109.472 1.50 +PXZ C4 C15 H152 109.472 1.50 +PXZ C4 C15 H153 109.472 1.50 +PXZ H151 C15 H152 109.462 1.50 +PXZ H151 C15 H153 109.462 1.50 +PXZ H152 C15 H153 109.462 1.50 +PXZ C6 C16 H161 109.478 1.50 +PXZ C6 C16 H162 109.478 1.50 +PXZ C6 C16 H163 109.478 1.50 +PXZ H161 C16 H162 109.278 3.00 +PXZ H161 C16 H163 109.278 3.00 +PXZ H162 C16 H163 109.278 3.00 loop_ _chem_comp_tor.comp_id @@ -218,103 +218,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PXZ sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 -PXZ const_0 C0 C1 C11 N10 0.000 0.0 1 -PXZ const_1 C0 C1 C2 N2 0.000 0.0 1 -PXZ const_2 C6 C7 C8 C9 0.000 0.0 1 -PXZ const_3 C7 C8 C9 "C0'" 180.000 0.0 1 -PXZ sp2_sp2_2 "O1'" "C0'" C9 C8 180.000 5.0 2 -PXZ const_4 N10 C14 C9 "C0'" 0.000 0.0 1 -PXZ const_5 C1 C11 N10 C14 180.000 0.0 1 -PXZ const_6 C9 C14 N10 C11 180.000 0.0 1 -PXZ const_7 C1 C11 C12 C4 0.000 0.0 1 -PXZ const_8 O5 C13 C14 C9 180.000 0.0 1 -PXZ sp2_sp2_3 C1 C2 N2 HN21 180.000 5.0 2 -PXZ const_9 N2 C2 C3 O3 0.000 0.0 1 -PXZ const_10 O3 C3 C4 C15 0.000 0.0 1 -PXZ const_11 O5 C12 C4 C15 0.000 0.0 1 -PXZ sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 -PXZ const_12 C4 C12 O5 C13 180.000 0.0 1 -PXZ const_13 C6 C13 O5 C12 180.000 0.0 1 -PXZ const_14 C16 C6 C7 C8 180.000 0.0 1 -PXZ const_15 O5 C13 C6 C16 0.000 0.0 1 -PXZ sp2_sp3_2 C7 C6 C16 H161 150.000 20.0 6 +PXZ sp2_sp2_1 O1 C0 C1 C2 180.000 5.0 2 +PXZ sp2_sp2_2 C0 C1 C11 N10 0.000 5.0 1 +PXZ sp2_sp2_3 C0 C1 C2 N2 0.000 5.0 1 +PXZ const_0 C6 C7 C8 C9 0.000 0.0 1 +PXZ const_1 C7 C8 C9 "C0'" 180.000 0.0 1 +PXZ sp2_sp2_4 "O1'" "C0'" C9 C8 180.000 5.0 2 +PXZ const_2 N10 C14 C9 "C0'" 0.000 0.0 1 +PXZ sp2_sp2_5 C1 C11 N10 C14 180.000 5.0 1 +PXZ sp2_sp2_6 C9 C14 N10 C11 180.000 5.0 1 +PXZ sp2_sp2_7 C1 C11 C12 C4 0.000 5.0 1 +PXZ const_3 O5 C13 C14 C9 180.000 0.0 1 +PXZ sp2_sp2_8 C1 C2 N2 HN21 180.000 5.0 2 +PXZ sp2_sp2_9 N2 C2 C3 O3 0.000 5.0 1 +PXZ sp2_sp2_10 O3 C3 C4 C15 0.000 5.0 1 +PXZ sp2_sp2_11 O5 C12 C4 C15 0.000 5.0 1 +PXZ sp2_sp3_1 C3 C4 C15 H151 150.000 20.0 6 +PXZ sp2_sp2_12 C4 C12 O5 C13 180.000 5.0 1 +PXZ sp2_sp2_13 C6 C13 O5 C12 180.000 5.0 1 +PXZ const_4 C16 C6 C7 C8 180.000 0.0 1 +PXZ const_5 O5 C13 C6 C16 0.000 0.0 1 +PXZ sp2_sp3_2 C7 C6 C16 H161 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 -PXZ plan-1 C0 0.020 -PXZ plan-1 C1 0.020 -PXZ plan-1 C11 0.020 -PXZ plan-1 C12 0.020 -PXZ plan-1 C15 0.020 -PXZ plan-1 C2 0.020 -PXZ plan-1 C3 0.020 -PXZ plan-1 C4 0.020 -PXZ plan-1 N10 0.020 -PXZ plan-1 N2 0.020 -PXZ plan-1 O3 0.020 -PXZ plan-1 O5 0.020 -PXZ plan-2 "C0'" 0.020 -PXZ plan-2 C13 0.020 -PXZ plan-2 C14 0.020 -PXZ plan-2 C16 0.020 -PXZ plan-2 C6 0.020 -PXZ plan-2 C7 0.020 -PXZ plan-2 C8 0.020 -PXZ plan-2 C9 0.020 -PXZ plan-2 H7 0.020 -PXZ plan-2 H8 0.020 -PXZ plan-2 N10 0.020 -PXZ plan-2 O5 0.020 -PXZ plan-3 C1 0.020 -PXZ plan-3 C11 0.020 -PXZ plan-3 C12 0.020 -PXZ plan-3 C13 0.020 -PXZ plan-3 C14 0.020 -PXZ plan-3 C4 0.020 -PXZ plan-3 C6 0.020 -PXZ plan-3 C9 0.020 -PXZ plan-3 N10 0.020 -PXZ plan-3 O5 0.020 -PXZ plan-4 C0 0.020 -PXZ plan-4 C1 0.020 -PXZ plan-4 O1 0.020 -PXZ plan-4 OXT 0.020 -PXZ plan-5 C2 0.020 -PXZ plan-5 HN21 0.020 -PXZ plan-5 HN22 0.020 -PXZ plan-5 N2 0.020 -PXZ plan-6 "C0'" 0.020 -PXZ plan-6 C9 0.020 -PXZ plan-6 "O1'" 0.020 -PXZ plan-6 "OXT'" 0.020 +PXZ plan-1 "C0'" 0.020 +PXZ plan-1 C13 0.020 +PXZ plan-1 C14 0.020 +PXZ plan-1 C16 0.020 +PXZ plan-1 C6 0.020 +PXZ plan-1 C7 0.020 +PXZ plan-1 C8 0.020 +PXZ plan-1 C9 0.020 +PXZ plan-1 H7 0.020 +PXZ plan-1 H8 0.020 +PXZ plan-1 N10 0.020 +PXZ plan-1 O5 0.020 +PXZ plan-2 C0 0.020 +PXZ plan-2 C1 0.020 +PXZ plan-2 C11 0.020 +PXZ plan-2 C2 0.020 +PXZ plan-3 C0 0.020 +PXZ plan-3 C1 0.020 +PXZ plan-3 O1 0.020 +PXZ plan-3 OXT 0.020 +PXZ plan-4 C1 0.020 +PXZ plan-4 C2 0.020 +PXZ plan-4 C3 0.020 +PXZ plan-4 N2 0.020 +PXZ plan-5 C2 0.020 +PXZ plan-5 HN21 0.020 +PXZ plan-5 HN22 0.020 +PXZ plan-5 N2 0.020 +PXZ plan-6 C2 0.020 +PXZ plan-6 C3 0.020 +PXZ plan-6 C4 0.020 +PXZ plan-6 O3 0.020 +PXZ plan-7 C12 0.020 +PXZ plan-7 C15 0.020 +PXZ plan-7 C3 0.020 +PXZ plan-7 C4 0.020 +PXZ plan-8 "C0'" 0.020 +PXZ plan-8 C9 0.020 +PXZ plan-8 "O1'" 0.020 +PXZ plan-8 "OXT'" 0.020 +PXZ plan-9 C1 0.020 +PXZ plan-9 C11 0.020 +PXZ plan-9 C12 0.020 +PXZ plan-9 N10 0.020 +PXZ plan-10 C11 0.020 +PXZ plan-10 C12 0.020 +PXZ plan-10 C4 0.020 +PXZ plan-10 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 -PXZ ring-1 C1 YES -PXZ ring-1 C2 YES -PXZ ring-1 C3 YES -PXZ ring-1 C4 YES -PXZ ring-1 C11 YES -PXZ ring-1 C12 YES +PXZ ring-1 C1 NO +PXZ ring-1 C2 NO +PXZ ring-1 C3 NO +PXZ ring-1 C4 NO +PXZ ring-1 C11 NO +PXZ ring-1 C12 NO PXZ ring-2 C6 YES PXZ ring-2 C7 YES PXZ ring-2 C8 YES PXZ ring-2 C9 YES PXZ ring-2 C13 YES PXZ ring-2 C14 YES -PXZ ring-3 O5 YES -PXZ ring-3 N10 YES -PXZ ring-3 C11 YES -PXZ ring-3 C12 YES -PXZ ring-3 C13 YES -PXZ ring-3 C14 YES +PXZ ring-3 O5 NO +PXZ ring-3 N10 NO +PXZ ring-3 C11 NO +PXZ ring-3 C12 NO +PXZ ring-3 C13 NO +PXZ ring-3 C14 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -335,7 +337,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PXZ acedrg 314 "dictionary generator" +PXZ acedrg 317 "dictionary generator" PXZ acedrg_database 12 "data source" PXZ rdkit 2023.03.3 "Chemoinformatics tool" -PXZ servalcat 0.4.102 'optimization tool' +PXZ servalcat 0.4.83 'optimization tool' diff --git a/x/X92.cif b/x/X92.cif index 023dfbee11..f5e2007851 100644 --- a/x/X92.cif +++ b/x/X92.cif @@ -7,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -X92 X92 RAMIPRILAT NON-POLYMER 54 28 . +X92 X92 Ramiprilat NON-POLYMER 54 28 . data_comp_X92 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X92 CAK C CR16 0 27.448 3.535 -22.899 -X92 CAI C CR16 0 27.606 4.896 -23.130 -X92 CAG C CR16 0 27.036 5.481 -24.240 -X92 CAH C CR16 0 26.307 4.711 -25.121 -X92 CAJ C CR16 0 26.147 3.350 -24.892 -X92 CAV C CR6 0 26.715 2.745 -23.777 -X92 CAM C CH2 0 26.544 1.266 -23.526 -X92 CAP C CH2 0 27.738 0.430 -23.997 -X92 CAX C CH1 0 27.588 -1.069 -23.746 -X92 CAS C C 0 27.711 -1.375 -22.242 -X92 OAE O OC -1 28.853 -1.330 -21.743 -X92 OAB O O 0 26.662 -1.647 -21.624 -X92 N N NT1 0 28.589 -1.773 -24.575 -X92 CA C CH1 0 28.376 -3.219 -24.781 -X92 CB C CH3 0 27.589 -3.411 -26.074 -X92 C C C 0 29.702 -3.988 -24.861 -X92 O O O 0 30.472 -3.764 -25.795 -X92 NBB N NR5 0 30.045 -4.888 -23.895 -X92 CBA C CH1 0 29.308 -5.155 -22.641 -X92 CAO C CH2 0 28.106 -6.101 -22.806 -X92 CAL C CH2 0 28.493 -7.392 -22.090 -X92 CAN C CH2 0 29.485 -6.960 -21.032 -X92 CAY C CH1 0 30.326 -5.900 -21.752 -X92 CAQ C CH2 0 31.418 -6.435 -22.688 -X92 CAZ C CH1 0 31.237 -5.734 -24.045 -X92 CAT C C 0 31.075 -6.777 -25.162 -X92 OAF O OC -1 31.976 -6.851 -25.978 -X92 OAC O O 0 30.061 -7.454 -25.153 -X92 HAK H H 0 27.841 3.141 -22.136 -X92 HAI H H 0 28.106 5.421 -22.525 -X92 HAG H H 0 27.144 6.406 -24.397 -X92 HAH H H 0 25.915 5.109 -25.882 -X92 HAJ H H 0 25.647 2.829 -25.499 -X92 HAM1 H H 0 25.735 0.959 -23.988 -X92 HAM2 H H 0 26.409 1.126 -22.565 -X92 HAP1 H H 0 28.546 0.744 -23.540 -X92 HAP2 H H 0 27.864 0.573 -24.958 -X92 HAX H H 0 26.684 -1.342 -24.045 -X92 H H H 0 29.407 -1.593 -24.206 -X92 HA H H 0 27.838 -3.563 -24.031 -X92 HB1C H H 0 27.802 -4.276 -26.466 -X92 HB2C H H 0 27.818 -2.707 -26.704 -X92 HB3C H H 0 26.637 -3.374 -25.881 -X92 HBA H H 0 29.022 -4.311 -22.204 -X92 HAO1 H H 0 27.302 -5.705 -22.402 -X92 HAO2 H H 0 27.928 -6.268 -23.758 -X92 HAL1 H H 0 28.907 -8.036 -22.718 -X92 HAL2 H H 0 27.702 -7.821 -21.677 -X92 HAN1 H H 0 30.043 -7.712 -20.743 -X92 HAN2 H H 0 29.028 -6.576 -20.255 -X92 HAY H H 0 30.725 -5.286 -21.091 -X92 HAQ1 H H 0 31.336 -7.409 -22.783 -X92 HAQ2 H H 0 32.305 -6.237 -22.320 -X92 HAZ H H 0 32.031 -5.171 -24.227 +X92 CAK C1 C CR16 0 5.169 1.332 1.287 +X92 CAI C2 C CR16 0 6.504 1.697 1.202 +X92 CAG C3 C CR16 0 7.130 1.753 -0.020 +X92 CAH C4 C CR16 0 6.430 1.446 -1.161 +X92 CAJ C5 C CR16 0 5.095 1.080 -1.085 +X92 CAV C6 C CR6 0 4.441 1.018 0.143 +X92 CAM C7 C CH2 0 2.985 0.618 0.232 +X92 CAP C8 C CH2 0 2.781 -0.889 0.387 +X92 CAX C9 C CH1 0 1.319 -1.355 0.371 +X92 CAS C10 C C 0 1.308 -2.850 -0.013 +X92 OAE O1 O O 0 1.169 -3.119 -1.227 +X92 OAB O2 O OC -1 1.440 -3.695 0.903 +X92 N N1 N N31 0 0.655 -1.070 1.665 +X92 CA C11 C CH1 0 -0.835 -0.997 1.673 +X92 CB C12 C CH3 0 -1.389 -1.193 3.081 +X92 C C13 C C 0 -1.320 0.352 1.103 +X92 O O3 O O 0 -0.899 1.374 1.643 +X92 NBB N2 N NH0 0 -2.180 0.449 -0.011 +X92 CBA C14 C CH1 0 -2.768 -0.642 -0.833 +X92 CAO C15 C CH2 0 -4.060 -1.265 -0.274 +X92 CAL C16 C CH2 0 -5.088 -1.189 -1.381 +X92 CAN C17 C CH2 0 -4.401 -0.695 -2.638 +X92 CAY C18 C CH1 0 -3.120 0.036 -2.182 +X92 CAQ C19 C CH2 0 -3.214 1.530 -1.887 +X92 CAZ C20 C CH1 0 -2.570 1.780 -0.512 +X92 CAT C21 C C 0 -3.551 2.519 0.408 +X92 OAF O4 O O 0 -4.423 1.858 1.010 +X92 OAC O5 O OC -1 -3.403 3.756 0.487 +X92 H1 H1 H H 0 4.748 1.297 2.131 +X92 H2 H2 H H 0 6.984 1.908 1.987 +X92 H3 H3 H H 0 8.039 2.002 -0.075 +X92 H4 H4 H H 0 6.859 1.484 -2.001 +X92 H5 H5 H H 0 4.622 0.871 -1.874 +X92 H6 H6 H H 0 2.573 1.076 0.994 +X92 H7 H7 H H 0 2.522 0.923 -0.577 +X92 H8 H8 H H 0 3.264 -1.342 -0.336 +X92 H9 H9 H H 0 3.185 -1.173 1.234 +X92 H10 H10 H H 0 0.851 -0.862 -0.347 +X92 H12 H12 H H 0 1.009 -1.678 2.288 +X92 H14 H14 H H 0 -1.169 -1.732 1.113 +X92 H15 H15 H H 0 -1.089 -2.048 3.433 +X92 H16 H16 H H 0 -2.361 -1.179 3.054 +X92 H17 H17 H H 0 -1.072 -0.478 3.658 +X92 H18 H18 H H 0 -2.105 -1.353 -0.993 +X92 H19 H19 H H 0 -3.905 -2.175 -0.019 +X92 H20 H20 H H 0 -4.356 -0.781 0.497 +X92 H21 H21 H H 0 -5.482 -2.079 -1.538 +X92 H22 H22 H H 0 -5.813 -0.571 -1.127 +X92 H23 H23 H H 0 -4.176 -1.452 -3.212 +X92 H24 H24 H H 0 -4.989 -0.093 -3.132 +X92 H25 H25 H H 0 -2.402 -0.123 -2.838 +X92 H26 H26 H H 0 -2.719 2.045 -2.561 +X92 H27 H27 H H 0 -4.149 1.835 -1.898 +X92 H28 H28 H H 0 -1.765 2.335 -0.632 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X92 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X92 CAI C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X92 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X92 CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X92 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X92 CAV C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +X92 CAM C(C[6a]C[6a]2)(CCHH)(H)2 +X92 CAP C(CC[6a]HH)(CCHN)(H)2 +X92 CAX C(CCHH)(COO)(NCH)(H) +X92 CAS C(CCHN)(O)2 +X92 OAE O(CCO) +X92 OAB O(CCO) +X92 N N(CCCH)2(H) +X92 CA C(CN[5]O)(CH3)(NCH)(H) +X92 CB C(CCHN)(H)3 +X92 C C(N[5]C[5,5]C[5])(CCHN)(O) +X92 O O(CN[5]C) +X92 NBB N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>} +X92 CBA C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,7|H<1>} +X92 CAO C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>} +X92 CAL C[5](C[5]C[5,5]HH)2(H)2{1|C<4>,1|N<3>,2|H<1>} +X92 CAN C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(H)2{1|C<4>,1|N<3>,5|H<1>} +X92 CAY C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)2(H){2|C<3>,5|H<1>} +X92 CAQ C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]CH)(H)2{1|C<3>,2|C<4>,3|H<1>} +X92 CAZ C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){2|C<4>,2|H<1>} +X92 CAT C(C[5]C[5]N[5]H)(O)2 +X92 OAF O(CC[5]O) +X92 OAC O(CC[5]O) +X92 H1 H(C[6a]C[6a]2) +X92 H2 H(C[6a]C[6a]2) +X92 H3 H(C[6a]C[6a]2) +X92 H4 H(C[6a]C[6a]2) +X92 H5 H(C[6a]C[6a]2) +X92 H6 H(CC[6a]CH) +X92 H7 H(CC[6a]CH) +X92 H8 H(CCCH) +X92 H9 H(CCCH) +X92 H10 H(CCCN) +X92 H12 H(NCC) +X92 H14 H(CCCN) +X92 H15 H(CCHH) +X92 H16 H(CCHH) +X92 H17 H(CCHH) +X92 H18 H(C[5,5]C[5,5]C[5]N[5]) +X92 H19 H(C[5]C[5,5]C[5]H) +X92 H20 H(C[5]C[5,5]C[5]H) +X92 H21 H(C[5]C[5]2H) +X92 H22 H(C[5]C[5]2H) +X92 H23 H(C[5]C[5,5]C[5]H) +X92 H24 H(C[5]C[5,5]C[5]H) +X92 H25 H(C[5,5]C[5,5]C[5]2) +X92 H26 H(C[5]C[5,5]C[5]H) +X92 H27 H(C[5]C[5,5]C[5]H) +X92 H28 H(C[5]C[5]N[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 -X92 CAH CAJ SINGLE y 1.386 0.0100 1.386 0.0100 -X92 CAJ CAV DOUBLE y 1.385 0.0111 1.385 0.0111 -X92 CAG CAH DOUBLE y 1.374 0.0127 1.374 0.0127 -X92 CAI CAG SINGLE y 1.374 0.0127 1.374 0.0127 -X92 CAK CAI DOUBLE y 1.386 0.0100 1.386 0.0100 -X92 CAK CAV SINGLE y 1.385 0.0111 1.385 0.0111 -X92 CAV CAM SINGLE n 1.510 0.0100 1.510 0.0100 -X92 CAM CAP SINGLE n 1.528 0.0200 1.528 0.0200 -X92 CAP CAX SINGLE n 1.526 0.0101 1.526 0.0101 -X92 CAX CAS SINGLE n 1.539 0.0100 1.539 0.0100 -X92 CAX N SINGLE n 1.472 0.0190 1.472 0.0190 -X92 CAS OAE SINGLE n 1.247 0.0187 1.247 0.0187 -X92 CAS OAB DOUBLE n 1.247 0.0187 1.247 0.0187 -X92 N CA SINGLE n 1.469 0.0140 1.469 0.0140 -X92 CA CB SINGLE n 1.523 0.0116 1.523 0.0116 -X92 CA C SINGLE n 1.529 0.0100 1.529 0.0100 -X92 C O DOUBLE n 1.227 0.0149 1.227 0.0149 -X92 C NBB SINGLE n 1.346 0.0136 1.346 0.0136 -X92 NBB CBA SINGLE n 1.476 0.0116 1.476 0.0116 -X92 NBB CAZ SINGLE n 1.464 0.0100 1.464 0.0100 -X92 CBA CAO SINGLE n 1.535 0.0100 1.535 0.0100 -X92 CBA CAY SINGLE n 1.546 0.0149 1.546 0.0149 -X92 CAO CAL SINGLE n 1.522 0.0178 1.522 0.0178 -X92 CAL CAN SINGLE n 1.520 0.0200 1.520 0.0200 -X92 CAN CAY SINGLE n 1.535 0.0100 1.535 0.0100 -X92 CAY CAQ SINGLE n 1.535 0.0107 1.535 0.0107 -X92 CAQ CAZ SINGLE n 1.533 0.0108 1.533 0.0108 -X92 CAZ CAT SINGLE n 1.527 0.0175 1.527 0.0175 -X92 CAT OAF SINGLE n 1.218 0.0200 1.218 0.0200 -X92 CAT OAC DOUBLE n 1.218 0.0200 1.218 0.0200 -X92 CAK HAK SINGLE n 1.082 0.0130 0.944 0.0174 -X92 CAI HAI SINGLE n 1.082 0.0130 0.944 0.0175 -X92 CAG HAG SINGLE n 1.082 0.0130 0.944 0.0161 -X92 CAH HAH SINGLE n 1.082 0.0130 0.944 0.0175 -X92 CAJ HAJ SINGLE n 1.082 0.0130 0.944 0.0174 -X92 CAM HAM1 SINGLE n 1.089 0.0100 0.981 0.0150 -X92 CAM HAM2 SINGLE n 1.089 0.0100 0.981 0.0150 -X92 CAP HAP1 SINGLE n 1.089 0.0100 0.980 0.0178 -X92 CAP HAP2 SINGLE n 1.089 0.0100 0.980 0.0178 -X92 CAX HAX SINGLE n 1.089 0.0100 0.990 0.0200 -X92 N H SINGLE n 1.036 0.0160 0.912 0.0200 -X92 CA HA SINGLE n 1.089 0.0100 0.987 0.0104 -X92 CB HB1C SINGLE n 1.089 0.0100 0.972 0.0152 -X92 CB HB2C SINGLE n 1.089 0.0100 0.972 0.0152 -X92 CB HB3C SINGLE n 1.089 0.0100 0.972 0.0152 -X92 CBA HBA SINGLE n 1.089 0.0100 0.992 0.0104 -X92 CAO HAO1 SINGLE n 1.089 0.0100 0.983 0.0103 -X92 CAO HAO2 SINGLE n 1.089 0.0100 0.983 0.0103 -X92 CAL HAL1 SINGLE n 1.089 0.0100 0.990 0.0100 -X92 CAL HAL2 SINGLE n 1.089 0.0100 0.990 0.0100 -X92 CAN HAN1 SINGLE n 1.089 0.0100 0.980 0.0105 -X92 CAN HAN2 SINGLE n 1.089 0.0100 0.980 0.0105 -X92 CAY HAY SINGLE n 1.089 0.0100 0.986 0.0200 -X92 CAQ HAQ1 SINGLE n 1.089 0.0100 0.981 0.0185 -X92 CAQ HAQ2 SINGLE n 1.089 0.0100 0.981 0.0185 -X92 CAZ HAZ SINGLE n 1.089 0.0100 0.990 0.0188 +X92 CAT OAF DOUBLE n 1.248 0.0171 1.248 0.0171 +X92 CAT OAC SINGLE n 1.248 0.0171 1.248 0.0171 +X92 CAZ CAT SINGLE n 1.526 0.0147 1.526 0.0147 +X92 CAQ CAZ SINGLE n 1.534 0.0141 1.534 0.0141 +X92 CAY CAQ SINGLE n 1.521 0.0102 1.521 0.0102 +X92 NBB CAZ SINGLE n 1.463 0.0115 1.463 0.0115 +X92 CAN CAY SINGLE n 1.534 0.0147 1.534 0.0147 +X92 CAL CAN SINGLE n 1.510 0.0200 1.510 0.0200 +X92 CBA CAY SINGLE n 1.547 0.0153 1.547 0.0153 +X92 CAO CAL SINGLE n 1.511 0.0200 1.511 0.0200 +X92 NBB CBA SINGLE n 1.474 0.0112 1.474 0.0112 +X92 C NBB SINGLE n 1.353 0.0182 1.353 0.0182 +X92 C O DOUBLE n 1.222 0.0142 1.222 0.0142 +X92 CBA CAO SINGLE n 1.531 0.0136 1.531 0.0136 +X92 CA C SINGLE n 1.526 0.0128 1.526 0.0128 +X92 CA CB SINGLE n 1.514 0.0200 1.514 0.0200 +X92 N CA SINGLE n 1.474 0.0142 1.474 0.0142 +X92 CAX N SINGLE n 1.466 0.0138 1.466 0.0138 +X92 CAS OAE DOUBLE n 1.251 0.0183 1.251 0.0183 +X92 CAX CAS SINGLE n 1.541 0.0100 1.541 0.0100 +X92 CAP CAX SINGLE n 1.529 0.0101 1.529 0.0101 +X92 CAS OAB SINGLE n 1.251 0.0183 1.251 0.0183 +X92 CAM CAP SINGLE n 1.518 0.0166 1.518 0.0166 +X92 CAV CAM SINGLE n 1.510 0.0105 1.510 0.0105 +X92 CAK CAV DOUBLE y 1.390 0.0116 1.390 0.0116 +X92 CAJ CAV SINGLE y 1.390 0.0116 1.390 0.0116 +X92 CAK CAI SINGLE y 1.386 0.0131 1.386 0.0131 +X92 CAH CAJ DOUBLE y 1.386 0.0131 1.386 0.0131 +X92 CAI CAG DOUBLE y 1.375 0.0155 1.375 0.0155 +X92 CAG CAH SINGLE y 1.375 0.0155 1.375 0.0155 +X92 CAK H1 SINGLE n 1.085 0.0150 0.944 0.0143 +X92 CAI H2 SINGLE n 1.085 0.0150 0.944 0.0180 +X92 CAG H3 SINGLE n 1.085 0.0150 0.944 0.0170 +X92 CAH H4 SINGLE n 1.085 0.0150 0.944 0.0180 +X92 CAJ H5 SINGLE n 1.085 0.0150 0.944 0.0143 +X92 CAM H6 SINGLE n 1.092 0.0100 0.979 0.0139 +X92 CAM H7 SINGLE n 1.092 0.0100 0.979 0.0139 +X92 CAP H8 SINGLE n 1.092 0.0100 0.980 0.0168 +X92 CAP H9 SINGLE n 1.092 0.0100 0.980 0.0168 +X92 CAX H10 SINGLE n 1.092 0.0100 0.985 0.0200 +X92 N H12 SINGLE n 1.018 0.0520 0.933 0.0200 +X92 CA H14 SINGLE n 1.092 0.0100 0.987 0.0200 +X92 CB H15 SINGLE n 1.092 0.0100 0.972 0.0148 +X92 CB H16 SINGLE n 1.092 0.0100 0.972 0.0148 +X92 CB H17 SINGLE n 1.092 0.0100 0.972 0.0148 +X92 CBA H18 SINGLE n 1.092 0.0100 0.987 0.0183 +X92 CAO H19 SINGLE n 1.092 0.0100 0.958 0.0200 +X92 CAO H20 SINGLE n 1.092 0.0100 0.958 0.0200 +X92 CAL H21 SINGLE n 1.092 0.0100 0.986 0.0100 +X92 CAL H22 SINGLE n 1.092 0.0100 0.986 0.0100 +X92 CAN H23 SINGLE n 1.092 0.0100 0.976 0.0100 +X92 CAN H24 SINGLE n 1.092 0.0100 0.976 0.0100 +X92 CAY H25 SINGLE n 1.092 0.0100 0.985 0.0100 +X92 CAQ H26 SINGLE n 1.092 0.0100 0.982 0.0171 +X92 CAQ H27 SINGLE n 1.092 0.0100 0.982 0.0171 +X92 CAZ H28 SINGLE n 1.092 0.0100 0.985 0.0134 loop_ _chem_comp_angle.comp_id @@ -148,111 +208,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X92 CAI CAK CAV 120.624 1.50 -X92 CAI CAK HAK 119.786 1.50 -X92 CAV CAK HAK 119.591 1.50 -X92 CAG CAI CAK 120.325 1.50 -X92 CAG CAI HAI 119.883 1.50 -X92 CAK CAI HAI 119.792 1.50 -X92 CAH CAG CAI 120.043 1.50 -X92 CAH CAG HAG 119.979 1.50 -X92 CAI CAG HAG 119.979 1.50 -X92 CAJ CAH CAG 120.325 1.50 -X92 CAJ CAH HAH 119.792 1.50 -X92 CAG CAH HAH 119.883 1.50 -X92 CAH CAJ CAV 120.624 1.50 -X92 CAH CAJ HAJ 119.786 1.50 -X92 CAV CAJ HAJ 119.591 1.50 -X92 CAJ CAV CAK 118.060 1.50 -X92 CAJ CAV CAM 120.970 1.50 -X92 CAK CAV CAM 120.970 1.50 -X92 CAV CAM CAP 114.108 2.12 -X92 CAV CAM HAM1 108.803 1.50 -X92 CAV CAM HAM2 108.803 1.50 -X92 CAP CAM HAM1 109.192 1.50 -X92 CAP CAM HAM2 109.192 1.50 -X92 HAM1 CAM HAM2 107.745 1.50 -X92 CAM CAP CAX 111.094 2.85 -X92 CAM CAP HAP1 108.891 1.50 -X92 CAM CAP HAP2 108.891 1.50 -X92 CAX CAP HAP1 108.562 1.50 -X92 CAX CAP HAP2 108.562 1.50 -X92 HAP1 CAP HAP2 107.721 1.50 -X92 CAP CAX CAS 110.328 1.98 -X92 CAP CAX N 109.731 2.61 -X92 CAP CAX HAX 108.223 1.50 -X92 CAS CAX N 113.481 2.07 -X92 CAS CAX HAX 108.327 1.50 -X92 N CAX HAX 108.712 1.50 -X92 CAX CAS OAE 117.249 1.61 -X92 CAX CAS OAB 117.249 1.61 -X92 OAE CAS OAB 125.502 1.50 -X92 CAX N CA 112.615 2.70 -X92 CAX N H 106.958 3.00 -X92 CA N H 110.942 3.00 -X92 N CA CB 108.411 1.50 -X92 N CA C 112.134 2.59 -X92 N CA HA 107.936 1.50 -X92 CB CA C 109.225 1.50 -X92 CB CA HA 109.302 1.50 -X92 C CA HA 108.476 1.50 -X92 CA CB HB1C 109.504 1.50 -X92 CA CB HB2C 109.504 1.50 -X92 CA CB HB3C 109.504 1.50 -X92 HB1C CB HB2C 109.386 1.50 -X92 HB1C CB HB3C 109.386 1.50 -X92 HB2C CB HB3C 109.386 1.50 -X92 CA C O 121.561 1.50 -X92 CA C NBB 118.024 2.02 -X92 O C NBB 120.415 1.50 -X92 C NBB CBA 125.010 3.00 -X92 C NBB CAZ 121.646 3.00 -X92 CBA NBB CAZ 113.344 2.39 -X92 NBB CBA CAO 113.949 2.21 -X92 NBB CBA CAY 103.067 1.50 -X92 NBB CBA HBA 111.574 1.50 -X92 CAO CBA CAY 104.802 1.87 -X92 CAO CBA HBA 110.688 1.87 -X92 CAY CBA HBA 111.037 1.50 -X92 CBA CAO CAL 104.163 1.50 -X92 CBA CAO HAO1 110.482 1.50 -X92 CBA CAO HAO2 110.482 1.50 -X92 CAL CAO HAO1 110.914 1.50 -X92 CAL CAO HAO2 110.914 1.50 -X92 HAO1 CAO HAO2 108.651 2.01 -X92 CAO CAL CAN 104.350 1.97 -X92 CAO CAL HAL1 111.212 1.50 -X92 CAO CAL HAL2 111.212 1.50 -X92 CAN CAL HAL1 110.938 1.53 -X92 CAN CAL HAL2 110.938 1.53 -X92 HAL1 CAL HAL2 108.664 1.50 -X92 CAL CAN CAY 104.282 1.50 -X92 CAL CAN HAN1 110.933 1.77 -X92 CAL CAN HAN2 110.933 1.77 -X92 CAY CAN HAN1 110.793 1.50 -X92 CAY CAN HAN2 110.793 1.50 -X92 HAN1 CAN HAN2 109.306 1.50 -X92 CBA CAY CAN 104.899 1.50 -X92 CBA CAY CAQ 104.899 1.50 -X92 CBA CAY HAY 110.641 1.50 -X92 CAN CAY CAQ 116.347 1.88 -X92 CAN CAY HAY 109.658 2.16 -X92 CAQ CAY HAY 109.658 2.16 -X92 CAY CAQ CAZ 103.933 1.82 -X92 CAY CAQ HAQ1 110.793 1.50 -X92 CAY CAQ HAQ2 110.793 1.50 -X92 CAZ CAQ HAQ1 110.828 1.50 -X92 CAZ CAQ HAQ2 110.828 1.50 -X92 HAQ1 CAQ HAQ2 108.883 1.55 -X92 NBB CAZ CAQ 102.981 1.50 -X92 NBB CAZ CAT 111.417 2.02 -X92 NBB CAZ HAZ 110.081 1.50 -X92 CAQ CAZ CAT 110.031 2.42 -X92 CAQ CAZ HAZ 109.744 1.50 -X92 CAT CAZ HAZ 110.011 1.50 -X92 CAZ CAT OAF 117.013 1.95 -X92 CAZ CAT OAC 117.013 1.95 -X92 OAF CAT OAC 125.975 1.50 +X92 CAV CAK CAI 120.673 1.50 +X92 CAV CAK H1 119.564 1.50 +X92 CAI CAK H1 119.763 1.50 +X92 CAK CAI CAG 120.297 1.50 +X92 CAK CAI H2 119.796 1.50 +X92 CAG CAI H2 119.907 1.50 +X92 CAI CAG CAH 119.995 1.50 +X92 CAI CAG H3 120.000 1.50 +X92 CAH CAG H3 120.000 1.50 +X92 CAJ CAH CAG 120.297 1.50 +X92 CAJ CAH H4 119.796 1.50 +X92 CAG CAH H4 119.907 1.50 +X92 CAV CAJ CAH 120.673 1.50 +X92 CAV CAJ H5 119.564 1.50 +X92 CAH CAJ H5 119.763 1.50 +X92 CAM CAV CAK 120.965 1.50 +X92 CAM CAV CAJ 120.965 1.50 +X92 CAK CAV CAJ 118.071 1.50 +X92 CAP CAM CAV 113.201 2.56 +X92 CAP CAM H6 108.949 1.50 +X92 CAP CAM H7 108.949 1.50 +X92 CAV CAM H6 108.886 1.50 +X92 CAV CAM H7 108.886 1.50 +X92 H6 CAM H7 107.667 2.49 +X92 CAX CAP CAM 114.000 1.50 +X92 CAX CAP H8 108.743 1.50 +X92 CAX CAP H9 108.743 1.50 +X92 CAM CAP H8 109.022 1.50 +X92 CAM CAP H9 109.022 1.50 +X92 H8 CAP H9 107.799 1.50 +X92 N CAX CAS 113.481 3.00 +X92 N CAX CAP 110.767 3.00 +X92 N CAX H10 108.850 1.50 +X92 CAS CAX CAP 107.741 1.50 +X92 CAS CAX H10 108.335 1.67 +X92 CAP CAX H10 108.372 1.50 +X92 OAE CAS CAX 117.283 2.93 +X92 OAE CAS OAB 125.433 1.50 +X92 CAX CAS OAB 117.283 2.93 +X92 CA N CAX 114.876 1.61 +X92 CA N H12 112.671 3.00 +X92 CAX N H12 107.482 3.00 +X92 C CA CB 110.020 3.00 +X92 C CA N 111.540 3.00 +X92 C CA H14 108.905 1.50 +X92 CB CA N 109.095 2.85 +X92 CB CA H14 109.017 1.50 +X92 N CA H14 107.809 1.68 +X92 CA CB H15 109.586 1.50 +X92 CA CB H16 109.586 1.50 +X92 CA CB H17 109.586 1.50 +X92 H15 CB H16 109.365 1.60 +X92 H15 CB H17 109.365 1.60 +X92 H16 CB H17 109.365 1.60 +X92 NBB C O 120.848 1.68 +X92 NBB C CA 118.192 1.92 +X92 O C CA 120.959 1.71 +X92 CAZ NBB CBA 112.685 3.00 +X92 CAZ NBB C 123.749 3.00 +X92 CBA NBB C 123.567 3.00 +X92 CAY CBA NBB 103.112 1.50 +X92 CAY CBA CAO 105.946 3.00 +X92 CAY CBA H18 110.784 1.50 +X92 NBB CBA CAO 114.000 3.00 +X92 NBB CBA H18 111.459 1.50 +X92 CAO CBA H18 110.726 1.50 +X92 CAL CAO CBA 105.850 1.62 +X92 CAL CAO H19 110.979 2.03 +X92 CAL CAO H20 110.979 2.03 +X92 CBA CAO H19 110.352 1.50 +X92 CBA CAO H20 110.352 1.50 +X92 H19 CAO H20 108.706 1.82 +X92 CAN CAL CAO 107.849 1.50 +X92 CAN CAL H21 110.973 2.86 +X92 CAN CAL H22 110.973 2.86 +X92 CAO CAL H21 110.602 2.28 +X92 CAO CAL H22 110.602 2.28 +X92 H21 CAL H22 108.686 2.00 +X92 CAY CAN CAL 105.427 1.50 +X92 CAY CAN H23 110.673 1.50 +X92 CAY CAN H24 110.673 1.50 +X92 CAL CAN H23 110.664 3.00 +X92 CAL CAN H24 110.664 3.00 +X92 H23 CAN H24 109.370 2.57 +X92 CAQ CAY CAN 115.931 2.65 +X92 CAQ CAY CBA 104.270 1.50 +X92 CAQ CAY H25 110.297 1.50 +X92 CAN CAY CBA 104.270 1.50 +X92 CAN CAY H25 110.284 1.50 +X92 CBA CAY H25 110.883 1.50 +X92 CAZ CAQ CAY 106.190 1.50 +X92 CAZ CAQ H26 110.311 3.00 +X92 CAZ CAQ H27 110.311 3.00 +X92 CAY CAQ H26 110.958 1.50 +X92 CAY CAQ H27 110.958 1.50 +X92 H26 CAQ H27 108.418 1.50 +X92 CAT CAZ CAQ 110.579 3.00 +X92 CAT CAZ NBB 113.211 1.50 +X92 CAT CAZ H28 109.588 1.50 +X92 CAQ CAZ NBB 103.128 1.50 +X92 CAQ CAZ H28 109.958 1.50 +X92 NBB CAZ H28 110.098 1.50 +X92 OAF CAT OAC 125.597 1.52 +X92 OAF CAT CAZ 117.202 3.00 +X92 OAC CAT CAZ 117.202 3.00 loop_ _chem_comp_tor.comp_id @@ -264,31 +324,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X92 const_sp2_sp2_1 CAG CAI CAK CAV 0.000 5.0 2 -X92 const_22 CAI CAK CAV CAM 180.000 10.0 2 -X92 sp3_sp3_88 CB CA N CAX 180.000 10.0 3 -X92 sp3_sp3_94 N CA CB HB1C 180.000 10.0 3 -X92 sp2_sp3_19 O C CA N 0.000 10.0 6 -X92 sp2_sp2_1 CA C NBB CBA 180.000 5.0 2 -X92 sp2_sp3_5 C NBB CBA CAO -60.000 10.0 6 -X92 sp2_sp3_29 C NBB CAZ CAT -60.000 10.0 6 -X92 sp3_sp3_2 CAL CAO CBA NBB 180.000 10.0 3 -X92 sp3_sp3_38 CAN CAY CBA NBB 60.000 10.0 3 -X92 sp3_sp3_10 CAN CAL CAO CBA -60.000 10.0 3 -X92 const_sp2_sp2_5 CAH CAG CAI CAK 0.000 5.0 2 -X92 sp3_sp3_19 CAO CAL CAN CAY 60.000 10.0 3 -X92 sp3_sp3_28 CAL CAN CAY CBA -60.000 10.0 3 -X92 sp3_sp3_46 CAZ CAQ CAY CBA 60.000 10.0 3 -X92 sp3_sp3_56 CAY CAQ CAZ CAT 60.000 10.0 3 -X92 sp2_sp3_31 OAF CAT CAZ NBB 0.000 10.0 6 -X92 const_sp2_sp2_9 CAI CAG CAH CAJ 0.000 5.0 2 -X92 const_13 CAG CAH CAJ CAV 0.000 10.0 2 -X92 const_18 CAH CAJ CAV CAM 180.000 10.0 2 -X92 sp2_sp3_8 CAJ CAV CAM CAP -90.000 10.0 6 -X92 sp3_sp3_64 CAV CAM CAP CAX 180.000 10.0 3 -X92 sp3_sp3_73 CAM CAP CAX CAS 180.000 10.0 3 -X92 sp3_sp3_83 CAP CAX N CA -60.000 10.0 3 -X92 sp2_sp3_13 OAE CAS CAX CAP 0.000 10.0 6 +X92 const_0 CAG CAI CAK CAV 0.000 0.0 1 +X92 const_1 CAI CAK CAV CAM 180.000 0.0 1 +X92 sp3_sp3_1 C CA N CAX 180.000 10.0 3 +X92 sp3_sp3_2 C CA CB H15 180.000 10.0 3 +X92 sp2_sp3_1 O C CA CB 180.000 20.0 6 +X92 sp2_sp2_1 O C NBB CAZ 0.000 5.0 2 +X92 sp2_sp3_2 C NBB CBA CAY 180.000 20.0 6 +X92 sp2_sp3_3 C NBB CAZ CAT -60.000 20.0 6 +X92 sp3_sp3_3 CAL CAO CBA CAY 180.000 10.0 3 +X92 sp3_sp3_4 CAQ CAY CBA NBB 60.000 10.0 3 +X92 sp3_sp3_5 CAN CAL CAO CBA -60.000 10.0 3 +X92 const_2 CAH CAG CAI CAK 0.000 0.0 1 +X92 sp3_sp3_6 CAO CAL CAN CAY 60.000 10.0 3 +X92 sp3_sp3_7 CAL CAN CAY CAQ 60.000 10.0 3 +X92 sp3_sp3_8 CAZ CAQ CAY CAN 180.000 10.0 3 +X92 sp3_sp3_9 CAY CAQ CAZ CAT 60.000 10.0 3 +X92 sp2_sp3_4 OAF CAT CAZ CAQ 0.000 20.0 6 +X92 const_3 CAI CAG CAH CAJ 0.000 0.0 1 +X92 const_4 CAG CAH CAJ CAV 0.000 0.0 1 +X92 const_5 CAH CAJ CAV CAM 180.000 0.0 1 +X92 sp2_sp3_5 CAK CAV CAM CAP -90.000 20.0 6 +X92 sp3_sp3_10 CAV CAM CAP CAX 180.000 10.0 3 +X92 sp3_sp3_11 CAM CAP CAX N 180.000 10.0 3 +X92 sp3_sp3_12 CAS CAX N CA -60.000 10.0 3 +X92 sp2_sp3_6 OAE CAS CAX N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -298,12 +358,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -X92 chir_1 CAX N CAS CAP negative +X92 chir_1 CAX N CAS CAP positive X92 chir_2 CA N C CB positive X92 chir_3 CBA NBB CAY CAO positive X92 chir_4 CAY CBA CAQ CAN positive X92 chir_5 CAZ NBB CAT CAQ positive -X92 chir_6 N CAX CA H both +X92 chir_6 N CAX CA H12 both loop_ _chem_comp_plane_atom.comp_id @@ -317,11 +377,11 @@ X92 plan-1 CAJ 0.020 X92 plan-1 CAK 0.020 X92 plan-1 CAM 0.020 X92 plan-1 CAV 0.020 -X92 plan-1 HAG 0.020 -X92 plan-1 HAH 0.020 -X92 plan-1 HAI 0.020 -X92 plan-1 HAJ 0.020 -X92 plan-1 HAK 0.020 +X92 plan-1 H1 0.020 +X92 plan-1 H2 0.020 +X92 plan-1 H3 0.020 +X92 plan-1 H4 0.020 +X92 plan-1 H5 0.020 X92 plan-2 CAS 0.020 X92 plan-2 CAX 0.020 X92 plan-2 OAB 0.020 @@ -339,37 +399,59 @@ X92 plan-5 CAZ 0.020 X92 plan-5 OAC 0.020 X92 plan-5 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 +X92 ring-1 CAK YES +X92 ring-1 CAI YES +X92 ring-1 CAG YES +X92 ring-1 CAH YES +X92 ring-1 CAJ YES +X92 ring-1 CAV YES +X92 ring-2 NBB NO +X92 ring-2 CBA NO +X92 ring-2 CAY NO +X92 ring-2 CAQ NO +X92 ring-2 CAZ NO +X92 ring-3 CBA NO +X92 ring-3 CAO NO +X92 ring-3 CAL NO +X92 ring-3 CAN NO +X92 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 -X92 SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3 -X92 SMILES_CANONICAL CACTVS 3.352 C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O -X92 SMILES CACTVS 3.352 C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O -X92 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@H](CCc3ccccc3)C(=O)O -X92 SMILES "OpenEye OEToolkits" 1.6.1 CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O -X92 InChI InChI 1.03 InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1 -X92 InChIKey InChI 1.03 KEDYTOTWMPBSLG-JFMONLCZSA-N +X92 InChI InChI 1.06 "InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1" +X92 InChIKey InChI 1.06 KEDYTOTWMPBSLG-HILJTLORSA-N +X92 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O" +X92 SMILES CACTVS 3.385 "C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O" +X92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O" +X92 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3)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 -X92 acedrg 243 "dictionary generator" -X92 acedrg_database 11 "data source" -X92 rdkit 2017.03.2 "Chemoinformatics tool" -X92 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X92 acedrg 317 "dictionary generator" +X92 acedrg_database 12 "data source" +X92 rdkit 2023.03.3 "Chemoinformatics tool" +X92 servalcat 0.4.83 'optimization tool' loop_ _chem_comp_alias.comp_id _chem_comp_alias.group _chem_comp_alias.atom_id _chem_comp_alias.atom_id_standard -X92 M-peptide OAB O +X92 M-peptide OAE O X92 M-peptide CAS C X92 M-peptide CAX CA X92 M-peptide CA CN -X92 M-peptide OAE OXT +X92 M-peptide OAB OXT +X92 M-peptide H12 H