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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
IFB IFB 'N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOB' non-polymer 35 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFB
#
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
IFB FAE F F 0.000 0.000 0.000 0.000
IFB CAS C CR6 0.000 -1.322 -0.279 0.014
IFB CAJ C CR16 0.000 -1.843 -1.102 0.998
IFB HAJ H H 0.000 -1.191 -1.520 1.755
IFB CAT C CR6 0.000 -3.195 -1.390 1.015
IFB FAF F F 0.000 -3.703 -2.193 1.976
IFB CAH C CR16 0.000 -2.151 0.254 -0.960
IFB HAH H H 0.000 -1.737 0.894 -1.730
IFB CAI C CR16 0.000 -3.501 -0.027 -0.952
IFB HAI H H 0.000 -4.147 0.391 -1.714
IFB CAY C CR6 0.000 -4.033 -0.850 0.039
IFB CAW C CR6 0.000 -5.484 -1.157 0.052
IFB CAL C CR16 0.000 -6.413 -0.126 -0.036
IFB HAL H H 0.000 -6.078 0.902 -0.113
IFB CAK C CR16 0.000 -5.917 -2.480 0.153
IFB HAK H H 0.000 -5.191 -3.281 0.217
IFB CAU C CR6 0.000 -7.265 -2.771 0.171
IFB IAG I I 0.000 -7.901 -4.761 0.330
IFB CAV C CR6 0.000 -8.202 -1.750 0.084
IFB OAD O OH1 0.000 -9.527 -2.040 0.101
IFB HOAD H H 0.000 -9.836 -2.183 -0.803
IFB CAX C CR6 0.000 -7.776 -0.418 -0.023
IFB CAR C C 0.000 -8.768 0.671 -0.117
IFB OAC O O 0.000 -9.956 0.413 -0.106
IFB NAO N NH1 0.000 -8.357 1.950 -0.214
IFB HNAO H H 0.000 -7.370 2.164 -0.223
IFB CAM C CH2 0.000 -9.341 3.031 -0.308
IFB HAM1 H H 0.000 -9.975 3.023 0.582
IFB HAM2 H H 0.000 -9.960 2.884 -1.195
IFB CAN C CH2 0.000 -8.615 4.375 -0.407
IFB HAN1 H H 0.000 -7.982 4.381 -1.296
IFB HAN2 H H 0.000 -7.996 4.520 0.481
IFB CAQ C C 0.000 -9.628 5.487 -0.502
IFB OAP O OC -0.500 -10.851 5.221 -0.491
IFB OAB O OC -0.500 -9.247 6.675 -0.587
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
IFB FAE n/a CAS START
IFB CAS FAE CAH .
IFB CAJ CAS CAT .
IFB HAJ CAJ . .
IFB CAT CAJ FAF .
IFB FAF CAT . .
IFB CAH CAS CAI .
IFB HAH CAH . .
IFB CAI CAH CAY .
IFB HAI CAI . .
IFB CAY CAI CAW .
IFB CAW CAY CAK .
IFB CAL CAW HAL .
IFB HAL CAL . .
IFB CAK CAW CAU .
IFB HAK CAK . .
IFB CAU CAK CAV .
IFB IAG CAU . .
IFB CAV CAU CAX .
IFB OAD CAV HOAD .
IFB HOAD OAD . .
IFB CAX CAV CAR .
IFB CAR CAX NAO .
IFB OAC CAR . .
IFB NAO CAR CAM .
IFB HNAO NAO . .
IFB CAM NAO CAN .
IFB HAM1 CAM . .
IFB HAM2 CAM . .
IFB CAN CAM CAQ .
IFB HAN1 CAN . .
IFB HAN2 CAN . .
IFB CAQ CAN OAB .
IFB OAP CAQ . .
IFB OAB CAQ . END
IFB CAX CAL . ADD
IFB CAY 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
IFB OAP CAQ deloc 1.250 0.020
IFB CAQ CAN single 1.510 0.020
IFB OAB CAQ deloc 1.250 0.020
IFB CAN CAM single 1.524 0.020
IFB HAN1 CAN single 1.092 0.020
IFB HAN2 CAN single 1.092 0.020
IFB CAM NAO single 1.450 0.020
IFB HAM1 CAM single 1.092 0.020
IFB HAM2 CAM single 1.092 0.020
IFB NAO CAR single 1.330 0.020
IFB HNAO NAO single 1.010 0.020
IFB CAR CAX single 1.500 0.020
IFB OAC CAR double 1.220 0.020
IFB CAX CAL single 1.390 0.020
IFB CAX CAV double 1.487 0.020
IFB CAL CAW double 1.390 0.020
IFB HAL CAL single 1.083 0.020
IFB CAV CAU single 1.487 0.020
IFB OAD CAV single 1.362 0.020
IFB HOAD OAD single 0.967 0.020
IFB CAU CAK double 1.390 0.020
IFB IAG CAU single 2.090 0.020
IFB CAK CAW single 1.390 0.020
IFB HAK CAK single 1.083 0.020
IFB CAW CAY single 1.487 0.020
IFB CAY CAT double 1.487 0.020
IFB CAY CAI single 1.390 0.020
IFB CAT CAJ single 1.390 0.020
IFB FAF CAT single 1.345 0.020
IFB CAI CAH double 1.390 0.020
IFB HAI CAI single 1.083 0.020
IFB CAH CAS single 1.390 0.020
IFB HAH CAH single 1.083 0.020
IFB CAS FAE single 1.345 0.020
IFB CAJ CAS double 1.390 0.020
IFB HAJ CAJ single 1.083 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
IFB FAE CAS CAJ 120.000 3.000
IFB FAE CAS CAH 120.000 3.000
IFB CAJ CAS CAH 120.000 3.000
IFB CAS CAJ HAJ 120.000 3.000
IFB CAS CAJ CAT 120.000 3.000
IFB HAJ CAJ CAT 120.000 3.000
IFB CAJ CAT FAF 120.000 3.000
IFB CAJ CAT CAY 120.000 3.000
IFB FAF CAT CAY 120.000 3.000
IFB CAS CAH HAH 120.000 3.000
IFB CAS CAH CAI 120.000 3.000
IFB HAH CAH CAI 120.000 3.000
IFB CAH CAI HAI 120.000 3.000
IFB CAH CAI CAY 120.000 3.000
IFB HAI CAI CAY 120.000 3.000
IFB CAI CAY CAW 120.000 3.000
IFB CAI CAY CAT 120.000 3.000
IFB CAW CAY CAT 120.000 3.000
IFB CAY CAW CAL 120.000 3.000
IFB CAY CAW CAK 120.000 3.000
IFB CAL CAW CAK 120.000 3.000
IFB CAW CAL HAL 120.000 3.000
IFB CAW CAL CAX 120.000 3.000
IFB HAL CAL CAX 120.000 3.000
IFB CAW CAK HAK 120.000 3.000
IFB CAW CAK CAU 120.000 3.000
IFB HAK CAK CAU 120.000 3.000
IFB CAK CAU IAG 120.000 3.000
IFB CAK CAU CAV 120.000 3.000
IFB IAG CAU CAV 120.000 3.000
IFB CAU CAV OAD 120.000 3.000
IFB CAU CAV CAX 120.000 3.000
IFB OAD CAV CAX 120.000 3.000
IFB CAV OAD HOAD 109.470 3.000
IFB CAV CAX CAR 120.000 3.000
IFB CAV CAX CAL 120.000 3.000
IFB CAR CAX CAL 120.000 3.000
IFB CAX CAR OAC 120.500 3.000
IFB CAX CAR NAO 120.000 3.000
IFB OAC CAR NAO 123.000 3.000
IFB CAR NAO HNAO 120.000 3.000
IFB CAR NAO CAM 121.500 3.000
IFB HNAO NAO CAM 118.500 3.000
IFB NAO CAM HAM1 109.470 3.000
IFB NAO CAM HAM2 109.470 3.000
IFB NAO CAM CAN 112.000 3.000
IFB HAM1 CAM HAM2 107.900 3.000
IFB HAM1 CAM CAN 109.470 3.000
IFB HAM2 CAM CAN 109.470 3.000
IFB CAM CAN HAN1 109.470 3.000
IFB CAM CAN HAN2 109.470 3.000
IFB CAM CAN CAQ 109.470 3.000
IFB HAN1 CAN HAN2 107.900 3.000
IFB HAN1 CAN CAQ 109.470 3.000
IFB HAN2 CAN CAQ 109.470 3.000
IFB CAN CAQ OAP 118.500 3.000
IFB CAN CAQ OAB 118.500 3.000
IFB OAP CAQ OAB 123.000 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
IFB CONST_1 FAE CAS CAJ CAT 180.000 0.000 0
IFB CONST_2 CAS CAJ CAT FAF 180.000 0.000 0
IFB CONST_3 FAE CAS CAH CAI 180.000 0.000 0
IFB CONST_4 CAS CAH CAI CAY 0.000 0.000 0
IFB CONST_5 CAH CAI CAY CAW 180.000 0.000 0
IFB CONST_6 CAI CAY CAT CAJ 0.000 0.000 0
IFB CONST_7 CAI CAY CAW CAK 180.000 0.000 0
IFB CONST_8 CAY CAW CAL CAX 180.000 0.000 0
IFB CONST_9 CAY CAW CAK CAU 180.000 0.000 0
IFB CONST_10 CAW CAK CAU CAV 0.000 0.000 0
IFB CONST_11 CAK CAU CAV CAX 0.000 0.000 0
IFB var_1 CAU CAV OAD HOAD -89.983 20.000 1
IFB CONST_12 CAU CAV CAX CAR 180.000 0.000 0
IFB CONST_13 CAV CAX CAL CAW 0.000 0.000 0
IFB var_2 CAV CAX CAR NAO 179.745 20.000 1
IFB CONST_14 CAX CAR NAO CAM 180.000 0.000 0
IFB var_3 CAR NAO CAM CAN 179.967 20.000 3
IFB var_4 NAO CAM CAN CAQ -179.970 20.000 3
IFB var_5 CAM CAN CAQ OAB 179.745 20.000 3
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
IFB plan-1 CAQ 0.020
IFB plan-1 OAP 0.020
IFB plan-1 OAB 0.020
IFB plan-1 CAN 0.020
IFB plan-2 NAO 0.020
IFB plan-2 CAM 0.020
IFB plan-2 CAR 0.020
IFB plan-2 HNAO 0.020
IFB plan-3 CAR 0.020
IFB plan-3 NAO 0.020
IFB plan-3 OAC 0.020
IFB plan-3 CAX 0.020
IFB plan-3 HNAO 0.020
IFB plan-4 CAX 0.020
IFB plan-4 CAR 0.020
IFB plan-4 CAL 0.020
IFB plan-4 CAV 0.020
IFB plan-4 CAU 0.020
IFB plan-4 CAK 0.020
IFB plan-4 CAW 0.020
IFB plan-4 HAL 0.020
IFB plan-4 OAD 0.020
IFB plan-4 IAG 0.020
IFB plan-4 HAK 0.020
IFB plan-4 CAY 0.020
IFB plan-5 CAY 0.020
IFB plan-5 CAW 0.020
IFB plan-5 CAT 0.020
IFB plan-5 CAI 0.020
IFB plan-5 CAH 0.020
IFB plan-5 CAS 0.020
IFB plan-5 CAJ 0.020
IFB plan-5 FAF 0.020
IFB plan-5 HAI 0.020
IFB plan-5 HAH 0.020
IFB plan-5 FAE 0.020
IFB plan-5 HAJ 0.020
# ------------------------------------------------------
|
