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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
3BS 3BS '3-chloro-4-{[(1-hydroxy-2,2,6,6-tetr' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BS
#
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
3BS OAA O OS 0.000 0.000 0.000 0.000
3BS SAC S ST 0.000 -0.880 1.106 0.149
3BS OAI O OS 0.000 -0.710 2.105 1.147
3BS NAB N NH2 0.000 -0.889 1.895 -1.306
3BS HNAA H H 0.000 -1.493 1.585 -2.065
3BS HNAB H H 0.000 -0.290 2.704 -1.465
3BS CAD C CR6 0.000 -2.490 0.432 0.388
3BS CAE C CR16 0.000 -2.780 -0.841 -0.068
3BS HAE H H 0.000 -2.017 -1.421 -0.572
3BS CAF C CR6 0.000 -4.042 -1.372 0.117
3BS CLAG CL CL 0.000 -4.405 -2.970 -0.456
3BS CAJ C CR16 0.000 -3.463 1.179 1.027
3BS HAJ H H 0.000 -3.233 2.177 1.379
3BS CAK C CR16 0.000 -4.726 0.654 1.216
3BS HAK H H 0.000 -5.487 1.240 1.717
3BS CAL C CR6 0.000 -5.020 -0.626 0.764
3BS NAM N NH1 0.000 -6.300 -1.160 0.954
3BS HNAM H H 0.000 -6.407 -2.096 1.319
3BS CAN C C 0.000 -7.388 -0.426 0.649
3BS SAT S S1 0.000 -7.210 1.197 0.135
3BS NAO N NH1 0.000 -8.617 -0.971 0.749
3BS HNAO H H 0.000 -8.721 -1.929 1.053
3BS CAP C CH1 0.000 -9.804 -0.172 0.417
3BS HAP H H 0.000 -9.640 0.878 0.700
3BS CAQ C CH2 0.000 -11.012 -0.732 1.165
3BS HAQA H H 0.000 -10.824 -0.670 2.239
3BS HAQ H H 0.000 -11.153 -1.777 0.881
3BS CAU C CH2 0.000 -10.072 -0.271 -1.085
3BS HAU H H 0.000 -10.222 -1.319 -1.351
3BS HAUA H H 0.000 -9.209 0.121 -1.627
3BS CAW C CT 0.000 -11.316 0.534 -1.456
3BS CAV C CH3 0.000 -10.979 2.030 -1.443
3BS HAVB H H 0.000 -10.146 2.212 -2.072
3BS HAVA H H 0.000 -11.812 2.584 -1.793
3BS HAV H H 0.000 -10.746 2.333 -0.454
3BS CAZ C CH3 0.000 -11.693 0.163 -2.907
3BS HAZB H H 0.000 -10.876 0.366 -3.552
3BS HAZA H H 0.000 -11.934 -0.868 -2.962
3BS HAZ H H 0.000 -12.532 0.735 -3.215
3BS NAX N NT 0.000 -12.450 0.245 -0.605
3BS OAY O OH1 0.000 -13.328 -0.774 -1.182
3BS HOAY H H 0.000 -13.423 -0.618 -2.131
3BS CAR C CT 0.000 -12.268 0.065 0.820
3BS CAH C CH3 0.000 -13.482 -0.718 1.368
3BS HAHB H H 0.000 -14.376 -0.192 1.146
3BS HAHA H H 0.000 -13.521 -1.678 0.918
3BS HAH H H 0.000 -13.393 -0.828 2.419
3BS CAS C CH3 0.000 -12.234 1.415 1.548
3BS HASB H H 0.000 -13.105 1.970 1.309
3BS HASA H H 0.000 -12.196 1.254 2.595
3BS HAS H H 0.000 -11.377 1.960 1.246
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
3BS OAA n/a SAC START
3BS SAC OAA CAD .
3BS OAI SAC . .
3BS NAB SAC HNAB .
3BS HNAA NAB . .
3BS HNAB NAB . .
3BS CAD SAC CAJ .
3BS CAE CAD CAF .
3BS HAE CAE . .
3BS CAF CAE CLAG .
3BS CLAG CAF . .
3BS CAJ CAD CAK .
3BS HAJ CAJ . .
3BS CAK CAJ CAL .
3BS HAK CAK . .
3BS CAL CAK NAM .
3BS NAM CAL CAN .
3BS HNAM NAM . .
3BS CAN NAM NAO .
3BS SAT CAN . .
3BS NAO CAN CAP .
3BS HNAO NAO . .
3BS CAP NAO CAU .
3BS HAP CAP . .
3BS CAQ CAP HAQ .
3BS HAQA CAQ . .
3BS HAQ CAQ . .
3BS CAU CAP CAW .
3BS HAU CAU . .
3BS HAUA CAU . .
3BS CAW CAU NAX .
3BS CAV CAW HAV .
3BS HAVB CAV . .
3BS HAVA CAV . .
3BS HAV CAV . .
3BS CAZ CAW HAZ .
3BS HAZB CAZ . .
3BS HAZA CAZ . .
3BS HAZ CAZ . .
3BS NAX CAW CAR .
3BS OAY NAX HOAY .
3BS HOAY OAY . .
3BS CAR NAX CAS .
3BS CAH CAR HAH .
3BS HAHB CAH . .
3BS HAHA CAH . .
3BS HAH CAH . .
3BS CAS CAR HAS .
3BS HASB CAS . .
3BS HASA CAS . .
3BS HAS CAS . END
3BS CAQ CAR . ADD
3BS CAL CAF . 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
3BS CAQ CAR single 1.524 0.020
3BS CAQ CAP single 1.524 0.020
3BS CAS CAR single 1.524 0.020
3BS CAH CAR single 1.524 0.020
3BS CAR NAX single 1.472 0.020
3BS OAY NAX single 1.460 0.020
3BS NAX CAW single 1.472 0.020
3BS CAV CAW single 1.524 0.020
3BS CAZ CAW single 1.524 0.020
3BS CAW CAU single 1.524 0.020
3BS CAU CAP single 1.524 0.020
3BS CAP NAO single 1.450 0.020
3BS NAO CAN single 1.330 0.020
3BS SAT CAN double 1.565 0.020
3BS CAN NAM single 1.330 0.020
3BS NAM CAL single 1.350 0.020
3BS CAL CAF double 1.487 0.020
3BS CAL CAK single 1.390 0.020
3BS CAF CAE single 1.390 0.020
3BS CLAG CAF single 1.795 0.020
3BS CAE CAD double 1.390 0.020
3BS CAK CAJ double 1.390 0.020
3BS CAJ CAD single 1.390 0.020
3BS CAD SAC single 1.595 0.020
3BS OAI SAC double 1.436 0.020
3BS SAC OAA double 1.436 0.020
3BS NAB SAC single 1.600 0.020
3BS HAQ CAQ single 1.092 0.020
3BS HAQA CAQ single 1.092 0.020
3BS HAS CAS single 1.059 0.020
3BS HASA CAS single 1.059 0.020
3BS HASB CAS single 1.059 0.020
3BS HAH CAH single 1.059 0.020
3BS HAHA CAH single 1.059 0.020
3BS HAHB CAH single 1.059 0.020
3BS HOAY OAY single 0.967 0.020
3BS HAV CAV single 1.059 0.020
3BS HAVA CAV single 1.059 0.020
3BS HAVB CAV single 1.059 0.020
3BS HAZ CAZ single 1.059 0.020
3BS HAZA CAZ single 1.059 0.020
3BS HAZB CAZ single 1.059 0.020
3BS HAU CAU single 1.092 0.020
3BS HAUA CAU single 1.092 0.020
3BS HAP CAP single 1.099 0.020
3BS HNAO NAO single 1.010 0.020
3BS HNAM NAM single 1.010 0.020
3BS HAE CAE single 1.083 0.020
3BS HAK CAK single 1.083 0.020
3BS HAJ CAJ single 1.083 0.020
3BS HNAB NAB single 1.010 0.020
3BS HNAA NAB single 1.010 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
3BS OAA SAC OAI 109.500 3.000
3BS OAA SAC NAB 109.500 3.000
3BS OAA SAC CAD 109.500 3.000
3BS OAI SAC NAB 109.500 3.000
3BS OAI SAC CAD 109.500 3.000
3BS NAB SAC CAD 109.500 3.000
3BS SAC NAB HNAA 120.000 3.000
3BS SAC NAB HNAB 120.000 3.000
3BS HNAA NAB HNAB 120.000 3.000
3BS SAC CAD CAE 120.000 3.000
3BS SAC CAD CAJ 120.000 3.000
3BS CAE CAD CAJ 120.000 3.000
3BS CAD CAE HAE 120.000 3.000
3BS CAD CAE CAF 120.000 3.000
3BS HAE CAE CAF 120.000 3.000
3BS CAE CAF CLAG 120.000 3.000
3BS CAE CAF CAL 120.000 3.000
3BS CLAG CAF CAL 120.000 3.000
3BS CAD CAJ HAJ 120.000 3.000
3BS CAD CAJ CAK 120.000 3.000
3BS HAJ CAJ CAK 120.000 3.000
3BS CAJ CAK HAK 120.000 3.000
3BS CAJ CAK CAL 120.000 3.000
3BS HAK CAK CAL 120.000 3.000
3BS CAK CAL NAM 120.000 3.000
3BS CAK CAL CAF 120.000 3.000
3BS NAM CAL CAF 120.000 3.000
3BS CAL NAM HNAM 120.000 3.000
3BS CAL NAM CAN 120.000 3.000
3BS HNAM NAM CAN 120.000 3.000
3BS NAM CAN SAT 120.000 3.000
3BS NAM CAN NAO 120.000 3.000
3BS SAT CAN NAO 120.000 3.000
3BS CAN NAO HNAO 120.000 3.000
3BS CAN NAO CAP 121.500 3.000
3BS HNAO NAO CAP 118.500 3.000
3BS NAO CAP HAP 108.550 3.000
3BS NAO CAP CAQ 110.000 3.000
3BS NAO CAP CAU 110.000 3.000
3BS HAP CAP CAQ 108.340 3.000
3BS HAP CAP CAU 108.340 3.000
3BS CAQ CAP CAU 109.470 3.000
3BS CAP CAQ HAQA 109.470 3.000
3BS CAP CAQ HAQ 109.470 3.000
3BS CAP CAQ CAR 111.000 3.000
3BS HAQA CAQ HAQ 107.900 3.000
3BS HAQA CAQ CAR 109.470 3.000
3BS HAQ CAQ CAR 109.470 3.000
3BS CAP CAU HAU 109.470 3.000
3BS CAP CAU HAUA 109.470 3.000
3BS CAP CAU CAW 111.000 3.000
3BS HAU CAU HAUA 107.900 3.000
3BS HAU CAU CAW 109.470 3.000
3BS HAUA CAU CAW 109.470 3.000
3BS CAU CAW CAV 111.000 3.000
3BS CAU CAW CAZ 111.000 3.000
3BS CAU CAW NAX 109.500 3.000
3BS CAV CAW CAZ 111.000 3.000
3BS CAV CAW NAX 109.500 3.000
3BS CAZ CAW NAX 109.500 3.000
3BS CAW CAV HAVB 109.470 3.000
3BS CAW CAV HAVA 109.470 3.000
3BS CAW CAV HAV 109.470 3.000
3BS HAVB CAV HAVA 109.470 3.000
3BS HAVB CAV HAV 109.470 3.000
3BS HAVA CAV HAV 109.470 3.000
3BS CAW CAZ HAZB 109.470 3.000
3BS CAW CAZ HAZA 109.470 3.000
3BS CAW CAZ HAZ 109.470 3.000
3BS HAZB CAZ HAZA 109.470 3.000
3BS HAZB CAZ HAZ 109.470 3.000
3BS HAZA CAZ HAZ 109.470 3.000
3BS CAW NAX OAY 109.500 3.000
3BS CAW NAX CAR 109.500 3.000
3BS OAY NAX CAR 109.500 3.000
3BS NAX OAY HOAY 109.470 3.000
3BS NAX CAR CAH 109.500 3.000
3BS NAX CAR CAS 109.500 3.000
3BS NAX CAR CAQ 109.500 3.000
3BS CAH CAR CAS 111.000 3.000
3BS CAH CAR CAQ 111.000 3.000
3BS CAS CAR CAQ 111.000 3.000
3BS CAR CAH HAHB 109.470 3.000
3BS CAR CAH HAHA 109.470 3.000
3BS CAR CAH HAH 109.470 3.000
3BS HAHB CAH HAHA 109.470 3.000
3BS HAHB CAH HAH 109.470 3.000
3BS HAHA CAH HAH 109.470 3.000
3BS CAR CAS HASB 109.470 3.000
3BS CAR CAS HASA 109.470 3.000
3BS CAR CAS HAS 109.470 3.000
3BS HASB CAS HASA 109.470 3.000
3BS HASB CAS HAS 109.470 3.000
3BS HASA CAS HAS 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
3BS var_1 OAA SAC NAB HNAB -96.488 20.000 1
3BS var_2 OAA SAC CAD CAJ 156.682 20.000 1
3BS CONST_1 SAC CAD CAE CAF 180.000 0.000 0
3BS CONST_2 CAD CAE CAF CLAG 180.000 0.000 0
3BS CONST_3 SAC CAD CAJ CAK 180.000 0.000 0
3BS CONST_4 CAD CAJ CAK CAL 0.000 0.000 0
3BS CONST_5 CAJ CAK CAL NAM 180.000 0.000 0
3BS CONST_6 CAK CAL CAF CAE 0.000 0.000 0
3BS var_3 CAK CAL NAM CAN 47.374 20.000 1
3BS CONST_7 CAL NAM CAN NAO 180.000 0.000 0
3BS CONST_8 NAM CAN NAO CAP 180.000 0.000 0
3BS var_4 CAN NAO CAP CAU 86.399 20.000 3
3BS var_5 NAO CAP CAQ CAR 180.000 20.000 3
3BS var_6 CAP CAQ CAR NAX 60.000 20.000 1
3BS var_7 NAO CAP CAU CAW 180.000 20.000 3
3BS var_8 CAP CAU CAW NAX -60.000 20.000 1
3BS var_9 CAU CAW CAV HAV -65.622 20.000 1
3BS var_10 CAU CAW CAZ HAZ -177.616 20.000 1
3BS var_11 CAU CAW NAX CAR 30.000 20.000 1
3BS var_12 CAW NAX OAY HOAY -41.063 20.000 1
3BS var_13 CAW NAX CAR CAS 90.000 20.000 1
3BS var_14 NAX CAR CAH HAH -177.661 20.000 1
3BS var_15 NAX CAR CAS HAS -65.570 20.000 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
3BS chir_01 CAR CAQ CAS CAH positiv
3BS chir_02 NAX CAR OAY CAW positiv
3BS chir_03 CAW NAX CAV CAZ positiv
3BS chir_04 CAP CAQ CAU NAO positiv
3BS chir_05 SAC CAD OAI OAA negativ
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
3BS plan-1 NAO 0.020
3BS plan-1 CAP 0.020
3BS plan-1 CAN 0.020
3BS plan-1 HNAO 0.020
3BS plan-2 CAN 0.020
3BS plan-2 NAO 0.020
3BS plan-2 SAT 0.020
3BS plan-2 NAM 0.020
3BS plan-2 HNAO 0.020
3BS plan-2 HNAM 0.020
3BS plan-3 NAM 0.020
3BS plan-3 CAN 0.020
3BS plan-3 CAL 0.020
3BS plan-3 HNAM 0.020
3BS plan-4 CAL 0.020
3BS plan-4 NAM 0.020
3BS plan-4 CAF 0.020
3BS plan-4 CAK 0.020
3BS plan-4 CAE 0.020
3BS plan-4 CAJ 0.020
3BS plan-4 CAD 0.020
3BS plan-4 CLAG 0.020
3BS plan-4 HAE 0.020
3BS plan-4 HAK 0.020
3BS plan-4 HAJ 0.020
3BS plan-4 SAC 0.020
3BS plan-4 HNAM 0.020
3BS plan-5 NAB 0.020
3BS plan-5 SAC 0.020
3BS plan-5 HNAB 0.020
3BS plan-5 HNAA 0.020
# ------------------------------------------------------
|
