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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
2MN 2MN '2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MN
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
2MN OA O O -1.000 0.000 0.000 0.000
2MN NO N N 1.000 -1.004 0.154 0.673
2MN OB O O 0.000 -0.909 0.375 1.867
2MN CC2 C CR5 0.000 -2.339 0.074 0.039
2MN CC5 C CR15 0.000 -3.529 0.224 0.652
2MN HC5 H H 0.000 -3.681 0.425 1.705
2MN NC4 N NRD5 0.000 -4.492 0.079 -0.270
2MN CC3 C CR5 0.000 -3.944 -0.154 -1.431
2MN CA5 C CH3 0.000 -4.687 -0.375 -2.724
2MN HA53 H H 0.000 -4.123 -1.016 -3.350
2MN HA52 H H 0.000 -5.627 -0.817 -2.521
2MN HA51 H H 0.000 -4.832 0.555 -3.211
2MN NC1 N NR5 0.000 -2.602 -0.171 -1.282
2MN CB5 C CH2 0.000 -1.613 -0.401 -2.337
2MN HB5 H H 0.000 -0.697 0.146 -2.102
2MN H5 H H 0.000 -2.010 -0.048 -3.291
2MN CB6 C CH2 0.000 -1.306 -1.896 -2.433
2MN HB6 H H 0.000 -2.223 -2.441 -2.667
2MN H6 H H 0.000 -0.909 -2.247 -1.478
2MN OHD O OH1 0.000 -0.341 -2.119 -3.462
2MN HHD H H 0.000 -0.148 -3.065 -3.522
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
2MN OA n/a NO START
2MN NO OA CC2 .
2MN OB NO . .
2MN CC2 NO NC1 .
2MN CC5 CC2 NC4 .
2MN HC5 CC5 . .
2MN NC4 CC5 CC3 .
2MN CC3 NC4 CA5 .
2MN CA5 CC3 HA51 .
2MN HA53 CA5 . .
2MN HA52 CA5 . .
2MN HA51 CA5 . .
2MN NC1 CC2 CB5 .
2MN CB5 NC1 CB6 .
2MN HB5 CB5 . .
2MN H5 CB5 . .
2MN CB6 CB5 OHD .
2MN HB6 CB6 . .
2MN H6 CB6 . .
2MN OHD CB6 HHD .
2MN HHD OHD . END
2MN NC1 CC3 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
2MN OHD CB6 single 1.432 0.020
2MN HHD OHD single 0.967 0.020
2MN CB6 CB5 single 1.524 0.020
2MN HB6 CB6 single 1.092 0.020
2MN H6 CB6 single 1.092 0.020
2MN CB5 NC1 single 1.462 0.020
2MN HB5 CB5 single 1.092 0.020
2MN H5 CB5 single 1.092 0.020
2MN NC1 CC3 single 1.337 0.020
2MN NC1 CC2 single 1.337 0.020
2MN CA5 CC3 single 1.506 0.020
2MN CC3 NC4 double 1.350 0.020
2MN HA51 CA5 single 1.059 0.020
2MN HA52 CA5 single 1.059 0.020
2MN HA53 CA5 single 1.059 0.020
2MN NC4 CC5 single 1.350 0.020
2MN CC5 CC2 double 1.387 0.020
2MN HC5 CC5 single 1.083 0.020
2MN CC2 NO single 1.365 0.020
2MN OB NO double 1.220 0.020
2MN NO OA single 1.400 0.020
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
2MN OA NO OB 120.000 3.000
2MN OA NO CC2 120.000 3.000
2MN OB NO CC2 120.000 3.000
2MN NO CC2 CC5 108.000 3.000
2MN NO CC2 NC1 108.000 3.000
2MN CC5 CC2 NC1 108.000 3.000
2MN CC2 CC5 HC5 126.000 3.000
2MN CC2 CC5 NC4 108.000 3.000
2MN HC5 CC5 NC4 126.000 3.000
2MN CC5 NC4 CC3 108.000 3.000
2MN NC4 CC3 CA5 126.000 3.000
2MN NC4 CC3 NC1 108.000 3.000
2MN CA5 CC3 NC1 126.000 3.000
2MN CC3 CA5 HA53 109.470 3.000
2MN CC3 CA5 HA52 109.470 3.000
2MN CC3 CA5 HA51 109.470 3.000
2MN HA53 CA5 HA52 109.470 3.000
2MN HA53 CA5 HA51 109.470 3.000
2MN HA52 CA5 HA51 109.470 3.000
2MN CC2 NC1 CB5 126.000 3.000
2MN CC2 NC1 CC3 108.000 3.000
2MN CB5 NC1 CC3 126.000 3.000
2MN NC1 CB5 HB5 109.500 3.000
2MN NC1 CB5 H5 109.500 3.000
2MN NC1 CB5 CB6 109.500 3.000
2MN HB5 CB5 H5 107.900 3.000
2MN HB5 CB5 CB6 109.470 3.000
2MN H5 CB5 CB6 109.470 3.000
2MN CB5 CB6 HB6 109.470 3.000
2MN CB5 CB6 H6 109.470 3.000
2MN CB5 CB6 OHD 109.470 3.000
2MN HB6 CB6 H6 107.900 3.000
2MN HB6 CB6 OHD 109.470 3.000
2MN H6 CB6 OHD 109.470 3.000
2MN CB6 OHD HHD 109.470 3.000
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
2MN var_1 OA NO CC2 NC1 0.314 20.000 1
2MN CONST_1 NO CC2 CC5 NC4 180.000 0.000 0
2MN CONST_2 CC2 CC5 NC4 CC3 0.000 0.000 0
2MN CONST_3 CC5 NC4 CC3 CA5 180.000 0.000 0
2MN var_2 NC4 CC3 CA5 HA51 90.026 20.000 1
2MN CONST_4 NO CC2 NC1 CB5 0.000 0.000 0
2MN CONST_5 CC2 NC1 CC3 NC4 0.000 0.000 0
2MN var_3 CC2 NC1 CB5 CB6 89.894 20.000 1
2MN var_4 NC1 CB5 CB6 OHD 179.967 20.000 3
2MN var_5 CB5 CB6 OHD HHD -179.976 20.000 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
2MN plan-1 NC1 0.020
2MN plan-1 CB5 0.020
2MN plan-1 CC3 0.020
2MN plan-1 CC2 0.020
2MN plan-1 NC4 0.020
2MN plan-1 CC5 0.020
2MN plan-1 CA5 0.020
2MN plan-1 HC5 0.020
2MN plan-1 NO 0.020
2MN plan-2 NO 0.020
2MN plan-2 CC2 0.020
2MN plan-2 OB 0.020
2MN plan-2 OA 0.020
# ------------------------------------------------------
|
