diff --git a/ener_lib.cif b/ener_lib.cif index 0b157c373..dea7c7f28 100644 --- a/ener_lib.cif +++ b/ener_lib.cif @@ -52,11 +52,16 @@ data_energy #ATOMTYPE NS = without hydrogen ( triple bond ) = NSP #ATOMTYPE NS1 = connected to 1 hydrogen = NSP1 #HEADER N Nitrogen SP2 -#ATOMTYPE NC1 = connected to 1 hyd. in a charged group ( NE of ARG ) -#ATOMTYPE NC2 = connected to 2 hyd. in a charged group ( NH2 of ARG ) +## N with three bonds #ATOMTYPE NH0 = connected to 0 hydrogen #ATOMTYPE NH1 = connected to 1 hydrogen ( N of main chain ) #ATOMTYPE NH2 = connected to 2 hydrogen ( NE2 of GLU ) +## N with two bonds +#ATOMTYPE N20 = connected to 0 hydrogen +#ATOMTYPE N21 = connected to 1 hydrogen +## OBSOLETE +#ATOMTYPE NC1 = connected to 1 hyd. in a charged group ( NE of ARG ) +#ATOMTYPE NC2 = connected to 2 hyd. in a charged group ( NH2 of ARG ) #ATOMTYPE NPA = without hydrogen ( NA and NC of HEME ) #ATOMTYPE NPB = without hydrogen ( NB and ND of HEME ) #ATOMTYPE NRD5 = without hydrogen but with electronic doublet in 5 atoms ring @@ -64,7 +69,10 @@ data_energy #ATOMTYPE NR15 = connected to 1 hyd. in 5 atoms ring ( ND1 of HIS ) #ATOMTYPE NR16 = connected to 1 hyd. in 6 atoms ring #ATOMTYPE NR5 = connected to 3 non-hydrogen atoms in 5 atoms ring +#ATOMTYPE NR55 = between two atoms in 5-5 rings +#ATOMTYPE NR56 = between two atoms in 5-6 rings #ATOMTYPE NR6 = connected to 3 non-hydrogen atoms in 6 atoms ring +#ATOMTYPE NR66 = between two atoms in 6-6 rings #HEADER N Nitrogen SP3 # N with four bonds #ATOMTYPE N = without hydrogen @@ -165,13 +173,15 @@ _lib_atom.sp NSP 14.00670 A 1.550 1.600 1.32 N 3 1 NS1 14.00670 D 1.550 1.600 1.32 N 3 1 NSP1 14.00670 D 1.550 1.600 1.32 N 3 1 - N 14.00670 B 1.550 1.600 1.32 N 3 2 + N 14.00670 N 1.550 1.600 1.32 N 3 2 NC1 14.00670 D 1.550 1.600 1.32 N 3 2 NH0 14.00670 N 1.550 1.600 1.32 N 3 2 NH1 14.00670 D 1.550 1.600 1.32 N 3 2 NC2 14.00670 D 1.550 1.600 1.32 N 3 2 NH2 14.00670 D 1.550 1.600 1.32 N 3 2 NC3 14.00670 D 1.550 1.600 1.32 N 3 2 + N20 14.00670 A 1.550 1.600 1.32 N 3 2 + N21 14.00670 B 1.550 1.600 1.32 N 3 2 NT 14.00670 N 1.550 1.600 1.32 N 3 3 NT1 14.00670 D 1.550 1.600 1.32 N 3 3 NT2 14.00670 D 1.550 1.600 1.32 N 3 3 @@ -186,8 +196,8 @@ _lib_atom.sp NR5 14.00670 A 1.550 1.600 1.32 N 3 2 NR15 14.00670 D 1.550 1.600 1.32 N 3 2 NRD5 14.00670 A 1.550 1.600 1.32 N 3 2 - NR56 14.00670 A 1.550 1.600 1.32 N 3 2 - NR55 14.00670 A 1.550 1.600 1.32 N 3 2 + NR56 14.00670 N 1.550 1.600 1.32 N 3 2 + NR55 14.00670 N 1.550 1.600 1.32 N 3 2 NR6 14.00670 A 1.550 1.600 1.32 N 3 2 NR66 14.00670 N 1.550 1.600 1.32 N 3 2 NR16 14.00670 D 1.550 1.600 1.32 N 3 2