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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
CIH CIH '(2Z)-2-cyano-N-(2,2'-dichlorobipheny' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIH
#
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
CIH NAA N NS 0.000 0.000 0.000 0.000
CIH CAG C CSP 0.000 -0.840 -0.708 -0.287
CIH CAR C C 0.000 -1.901 -1.600 -0.648
CIH CAP C C 0.000 -1.722 -2.496 -1.661
CIH OAD O OH1 0.000 -2.718 -3.333 -2.001
CIH HOAD H H 0.000 -2.433 -3.899 -2.732
CIH CAB C CH3 0.000 -0.410 -2.546 -2.401
CIH HABB H H 0.000 -0.578 -2.862 -3.398
CIH HABA H H 0.000 0.031 -1.583 -2.405
CIH HAB H H 0.000 0.241 -3.230 -1.920
CIH CAQ C C 0.000 -3.180 -1.552 0.072
CIH OAC O O 0.000 -4.081 -2.309 -0.235
CIH NAO N NH1 0.000 -3.357 -0.667 1.074
CIH HNAO H H 0.000 -2.640 0.016 1.276
CIH CAU C CR6 0.000 -4.530 -0.693 1.832
CIH CAN C CR16 0.000 -5.059 0.490 2.333
CIH HAN H H 0.000 -4.561 1.432 2.136
CIH CAT C CR6 0.000 -6.218 0.466 3.081
CIH CLAF CL CL 0.000 -6.880 1.945 3.707
CIH CAK C CR16 0.000 -5.164 -1.904 2.089
CIH HAK H H 0.000 -4.747 -2.826 1.701
CIH CAM C CR16 0.000 -6.321 -1.933 2.835
CIH HAM H H 0.000 -6.815 -2.877 3.034
CIH CAW C CR6 0.000 -6.858 -0.748 3.335
CIH CAV C CR6 0.000 -8.103 -0.776 4.140
CIH CAS C CR6 0.000 -9.261 -0.162 3.661
CIH CLAE CL CL 0.000 -9.247 0.640 2.122
CIH CAL C CR16 0.000 -8.120 -1.412 5.379
CIH HAL H H 0.000 -7.222 -1.883 5.760
CIH CAI C CR16 0.000 -9.284 -1.441 6.122
CIH HAI H H 0.000 -9.299 -1.939 7.083
CIH CAH C CR16 0.000 -10.430 -0.836 5.640
CIH HAH H H 0.000 -11.341 -0.861 6.226
CIH CAJ C CR16 0.000 -10.419 -0.198 4.413
CIH HAJ H H 0.000 -11.319 0.274 4.041
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
CIH NAA n/a CAG START
CIH CAG NAA CAR .
CIH CAR CAG CAQ .
CIH CAP CAR CAB .
CIH OAD CAP HOAD .
CIH HOAD OAD . .
CIH CAB CAP HAB .
CIH HABB CAB . .
CIH HABA CAB . .
CIH HAB CAB . .
CIH CAQ CAR NAO .
CIH OAC CAQ . .
CIH NAO CAQ CAU .
CIH HNAO NAO . .
CIH CAU NAO CAK .
CIH CAN CAU CAT .
CIH HAN CAN . .
CIH CAT CAN CLAF .
CIH CLAF CAT . .
CIH CAK CAU CAM .
CIH HAK CAK . .
CIH CAM CAK CAW .
CIH HAM CAM . .
CIH CAW CAM CAV .
CIH CAV CAW CAL .
CIH CAS CAV CLAE .
CIH CLAE CAS . .
CIH CAL CAV CAI .
CIH HAL CAL . .
CIH CAI CAL CAH .
CIH HAI CAI . .
CIH CAH CAI CAJ .
CIH HAH CAH . .
CIH CAJ CAH HAJ .
CIH HAJ CAJ . END
CIH CAS CAJ . ADD
CIH CAW CAT . 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
CIH CLAE CAS single 1.795 0.020
CIH CAS CAJ double 1.390 0.020
CIH CAS CAV single 1.487 0.020
CIH CAJ CAH single 1.390 0.020
CIH CAH CAI double 1.390 0.020
CIH CAI CAL single 1.390 0.020
CIH CAL CAV double 1.390 0.020
CIH CAV CAW single 1.487 0.020
CIH CAW CAT double 1.487 0.020
CIH CAW CAM single 1.390 0.020
CIH CAT CAN single 1.390 0.020
CIH CLAF CAT single 1.795 0.020
CIH CAN CAU double 1.390 0.020
CIH CAM CAK double 1.390 0.020
CIH CAK CAU single 1.390 0.020
CIH CAU NAO single 1.350 0.020
CIH NAO CAQ single 1.330 0.020
CIH OAC CAQ double 1.220 0.020
CIH CAQ CAR single 1.460 0.020
CIH CAR CAG single 1.255 0.020
CIH CAP CAR double 1.330 0.020
CIH CAG NAA triple 1.158 0.020
CIH CAB CAP single 1.500 0.020
CIH OAD CAP single 1.330 0.020
CIH HAJ CAJ single 1.083 0.020
CIH HAH CAH single 1.083 0.020
CIH HAI CAI single 1.083 0.020
CIH HAL CAL single 1.083 0.020
CIH HAN CAN single 1.083 0.020
CIH HAM CAM single 1.083 0.020
CIH HAK CAK single 1.083 0.020
CIH HNAO NAO single 1.010 0.020
CIH HAB CAB single 1.059 0.020
CIH HABA CAB single 1.059 0.020
CIH HABB CAB single 1.059 0.020
CIH HOAD OAD single 0.967 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
CIH NAA CAG CAR 180.000 3.000
CIH CAG CAR CAP 120.000 3.000
CIH CAG CAR CAQ 120.000 3.000
CIH CAP CAR CAQ 120.000 3.000
CIH CAR CAP OAD 120.000 3.000
CIH CAR CAP CAB 120.000 3.000
CIH OAD CAP CAB 120.000 3.000
CIH CAP OAD HOAD 109.470 3.000
CIH CAP CAB HABB 109.470 3.000
CIH CAP CAB HABA 109.470 3.000
CIH CAP CAB HAB 109.470 3.000
CIH HABB CAB HABA 109.470 3.000
CIH HABB CAB HAB 109.470 3.000
CIH HABA CAB HAB 109.470 3.000
CIH CAR CAQ OAC 120.500 3.000
CIH CAR CAQ NAO 120.000 3.000
CIH OAC CAQ NAO 123.000 3.000
CIH CAQ NAO HNAO 120.000 3.000
CIH CAQ NAO CAU 120.000 3.000
CIH HNAO NAO CAU 120.000 3.000
CIH NAO CAU CAN 120.000 3.000
CIH NAO CAU CAK 120.000 3.000
CIH CAN CAU CAK 120.000 3.000
CIH CAU CAN HAN 120.000 3.000
CIH CAU CAN CAT 120.000 3.000
CIH HAN CAN CAT 120.000 3.000
CIH CAN CAT CLAF 120.000 3.000
CIH CAN CAT CAW 120.000 3.000
CIH CLAF CAT CAW 120.000 3.000
CIH CAU CAK HAK 120.000 3.000
CIH CAU CAK CAM 120.000 3.000
CIH HAK CAK CAM 120.000 3.000
CIH CAK CAM HAM 120.000 3.000
CIH CAK CAM CAW 120.000 3.000
CIH HAM CAM CAW 120.000 3.000
CIH CAM CAW CAV 120.000 3.000
CIH CAM CAW CAT 120.000 3.000
CIH CAV CAW CAT 120.000 3.000
CIH CAW CAV CAS 120.000 3.000
CIH CAW CAV CAL 120.000 3.000
CIH CAS CAV CAL 120.000 3.000
CIH CAV CAS CLAE 120.000 3.000
CIH CAV CAS CAJ 120.000 3.000
CIH CLAE CAS CAJ 120.000 3.000
CIH CAV CAL HAL 120.000 3.000
CIH CAV CAL CAI 120.000 3.000
CIH HAL CAL CAI 120.000 3.000
CIH CAL CAI HAI 120.000 3.000
CIH CAL CAI CAH 120.000 3.000
CIH HAI CAI CAH 120.000 3.000
CIH CAI CAH HAH 120.000 3.000
CIH CAI CAH CAJ 120.000 3.000
CIH HAH CAH CAJ 120.000 3.000
CIH CAH CAJ HAJ 120.000 3.000
CIH CAH CAJ CAS 120.000 3.000
CIH HAJ CAJ CAS 120.000 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
CIH var_1 NAA CAG CAR CAQ -2.364 20.000 1
CIH CONST_1 CAG CAR CAP CAB 0.011 0.000 0
CIH var_2 CAR CAP OAD HOAD 179.976 20.000 1
CIH var_3 CAR CAP CAB HAB 89.968 20.000 1
CIH var_4 CAG CAR CAQ NAO 0.014 20.000 1
CIH CONST_2 CAR CAQ NAO CAU 180.000 0.000 0
CIH var_5 CAQ NAO CAU CAK 33.577 20.000 1
CIH CONST_3 NAO CAU CAN CAT 180.000 0.000 0
CIH CONST_4 CAU CAN CAT CLAF 180.000 0.000 0
CIH CONST_5 NAO CAU CAK CAM 180.000 0.000 0
CIH CONST_6 CAU CAK CAM CAW 0.000 0.000 0
CIH CONST_7 CAK CAM CAW CAV 180.000 0.000 0
CIH CONST_8 CAM CAW CAT CAN 0.000 0.000 0
CIH CONST_9 CAM CAW CAV CAL 0.000 0.000 0
CIH CONST_10 CAW CAV CAS CLAE 0.000 0.000 0
CIH CONST_11 CAV CAS CAJ CAH 0.000 0.000 0
CIH CONST_12 CAW CAV CAL CAI 180.000 0.000 0
CIH CONST_13 CAV CAL CAI CAH 0.000 0.000 0
CIH CONST_14 CAL CAI CAH CAJ 0.000 0.000 0
CIH CONST_15 CAI CAH CAJ CAS 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CIH plan-1 CAS 0.020
CIH plan-1 CLAE 0.020
CIH plan-1 CAJ 0.020
CIH plan-1 CAV 0.020
CIH plan-1 CAH 0.020
CIH plan-1 CAI 0.020
CIH plan-1 CAL 0.020
CIH plan-1 HAJ 0.020
CIH plan-1 HAH 0.020
CIH plan-1 HAI 0.020
CIH plan-1 HAL 0.020
CIH plan-1 CAW 0.020
CIH plan-2 CAW 0.020
CIH plan-2 CAV 0.020
CIH plan-2 CAT 0.020
CIH plan-2 CAM 0.020
CIH plan-2 CAN 0.020
CIH plan-2 CAK 0.020
CIH plan-2 CAU 0.020
CIH plan-2 CLAF 0.020
CIH plan-2 HAN 0.020
CIH plan-2 HAM 0.020
CIH plan-2 HAK 0.020
CIH plan-2 NAO 0.020
CIH plan-2 HNAO 0.020
CIH plan-3 NAO 0.020
CIH plan-3 CAU 0.020
CIH plan-3 CAQ 0.020
CIH plan-3 HNAO 0.020
CIH plan-4 CAQ 0.020
CIH plan-4 NAO 0.020
CIH plan-4 OAC 0.020
CIH plan-4 CAR 0.020
CIH plan-4 HNAO 0.020
CIH plan-5 CAR 0.020
CIH plan-5 CAQ 0.020
CIH plan-5 CAG 0.020
CIH plan-5 CAP 0.020
CIH plan-5 CAB 0.020
CIH plan-5 OAD 0.020
# ------------------------------------------------------
|
