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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
2PQ 2PQ '"2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)' non-polymer 84 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PQ
#
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
2PQ OBC O OC -0.500 0.000 0.000 0.000
2PQ CBB C C 0.000 -0.715 -0.904 0.486
2PQ OBR O OC -0.500 -0.771 -2.024 -0.069
2PQ CBD C CT 0.000 -1.509 -0.645 1.741
2PQ CBF C CH3 0.000 -2.484 0.508 1.497
2PQ HBFB H H 0.000 -1.957 1.344 1.115
2PQ HBFA H H 0.000 -3.221 0.208 0.798
2PQ HBF H H 0.000 -2.953 0.775 2.410
2PQ CBG C CH3 0.000 -0.556 -0.274 2.879
2PQ HBGB H H 0.000 -0.076 0.644 2.656
2PQ HBGA H H 0.000 -1.103 -0.174 3.781
2PQ HBG H H 0.000 0.174 -1.033 2.993
2PQ OBE O O2 0.000 -2.239 -1.820 2.094
2PQ CAU C CR6 0.000 -3.153 -2.274 1.196
2PQ CAV C CR6 0.000 -3.983 -3.337 1.530
2PQ CBA C CH2 0.000 -3.836 -3.950 2.900
2PQ HBA H H 0.000 -4.285 -3.287 3.643
2PQ HBAA H H 0.000 -2.776 -4.081 3.126
2PQ CAZ C CH2 0.000 -4.539 -5.309 2.934
2PQ HAZ H H 0.000 -4.643 -5.654 3.965
2PQ HAZA H H 0.000 -3.968 -6.043 2.362
2PQ CAY C CH2 0.000 -5.929 -5.138 2.307
2PQ HAYA H H 0.000 -6.449 -4.302 2.780
2PQ HAY H H 0.000 -6.512 -6.051 2.443
2PQ CAS C CR16 0.000 -3.250 -1.673 -0.050
2PQ HAS H H 0.000 -2.600 -0.845 -0.306
2PQ CAT C CR16 0.000 -4.179 -2.133 -0.964
2PQ HAT H H 0.000 -4.259 -1.665 -1.937
2PQ CBH C CR16 0.000 -5.004 -3.188 -0.637
2PQ HBH H H 0.000 -5.731 -3.544 -1.356
2PQ CAW C CR6 0.000 -4.910 -3.801 0.614
2PQ NAX N NT 0.000 -5.767 -4.869 0.877
2PQ CBI C CH2 0.000 -7.070 -4.669 0.229
2PQ HBI H H 0.000 -7.724 -5.512 0.462
2PQ HBIA H H 0.000 -6.931 -4.605 -0.853
2PQ CBJ C CH2 0.000 -7.702 -3.374 0.741
2PQ HBJ H H 0.000 -7.086 -2.525 0.439
2PQ HBJA H H 0.000 -7.766 -3.407 1.830
2PQ CBK C CH2 0.000 -9.106 -3.224 0.151
2PQ HBK H H 0.000 -9.720 -4.074 0.452
2PQ HBKA H H 0.000 -9.040 -3.192 -0.939
2PQ OBL O O2 0.000 -9.696 -2.013 0.630
2PQ CAM C CR6 0.000 -10.951 -1.728 0.198
2PQ CAN C CR6 0.000 -11.583 -0.566 0.626
2PQ CBM C CH2 0.000 -10.875 0.373 1.568
2PQ HBM H H 0.000 -10.259 -0.204 2.261
2PQ HBMA H H 0.000 -11.613 0.948 2.131
2PQ CBN C CH2 0.000 -9.986 1.326 0.767
2PQ HBN H H 0.000 -10.603 1.901 0.073
2PQ HBNA H H 0.000 -9.249 0.750 0.204
2PQ CBO C CH3 0.000 -9.268 2.279 1.723
2PQ HBOB H H 0.000 -8.652 2.942 1.171
2PQ HBOA H H 0.000 -9.982 2.840 2.271
2PQ HBO H H 0.000 -8.667 1.723 2.397
2PQ CAO C CR16 0.000 -12.856 -0.272 0.191
2PQ HAO H H 0.000 -13.347 0.634 0.525
2PQ CAR C CR16 0.000 -11.602 -2.600 -0.667
2PQ HAR H H 0.000 -11.108 -3.506 -0.995
2PQ CAQ C CR16 0.000 -12.875 -2.313 -1.107
2PQ HAQ H H 0.000 -13.382 -2.993 -1.781
2PQ CAP C CR6 0.000 -13.512 -1.143 -0.683
2PQ CBP C C 0.000 -14.875 -0.833 -1.153
2PQ OBQ O O 0.000 -15.618 -1.730 -1.501
2PQ CAG C CR6 0.000 -15.338 0.568 -1.201
2PQ CAL C CR16 0.000 -16.706 0.852 -1.256
2PQ HAL H H 0.000 -17.427 0.044 -1.264
2PQ CAK C CR16 0.000 -17.136 2.159 -1.300
2PQ HAK H H 0.000 -18.196 2.380 -1.344
2PQ CAH C CR16 0.000 -14.409 1.613 -1.195
2PQ HAH H H 0.000 -13.349 1.394 -1.157
2PQ CAI C CR16 0.000 -14.841 2.919 -1.238
2PQ HAI H H 0.000 -14.122 3.728 -1.234
2PQ CAJ C CR6 0.000 -16.207 3.200 -1.288
2PQ CAA C CR6 0.000 -16.672 4.607 -1.335
2PQ CAB C CR16 0.000 -15.747 5.650 -1.324
2PQ HAB H H 0.000 -14.687 5.435 -1.281
2PQ CAF C CR16 0.000 -18.036 4.893 -1.380
2PQ HAF H H 0.000 -18.759 4.087 -1.380
2PQ CAE C CR16 0.000 -18.462 6.205 -1.424
2PQ HAE H H 0.000 -19.521 6.428 -1.462
2PQ CAD C CR16 0.000 -17.540 7.235 -1.418
2PQ HAD H H 0.000 -17.879 8.263 -1.453
2PQ CAC C CR16 0.000 -16.186 6.958 -1.368
2PQ HAC H H 0.000 -15.468 7.769 -1.364
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
2PQ OBC n/a CBB START
2PQ CBB OBC CBD .
2PQ OBR CBB . .
2PQ CBD CBB OBE .
2PQ CBF CBD HBF .
2PQ HBFB CBF . .
2PQ HBFA CBF . .
2PQ HBF CBF . .
2PQ CBG CBD HBG .
2PQ HBGB CBG . .
2PQ HBGA CBG . .
2PQ HBG CBG . .
2PQ OBE CBD CAU .
2PQ CAU OBE CAS .
2PQ CAV CAU CBA .
2PQ CBA CAV CAZ .
2PQ HBA CBA . .
2PQ HBAA CBA . .
2PQ CAZ CBA CAY .
2PQ HAZ CAZ . .
2PQ HAZA CAZ . .
2PQ CAY CAZ HAY .
2PQ HAYA CAY . .
2PQ HAY CAY . .
2PQ CAS CAU CAT .
2PQ HAS CAS . .
2PQ CAT CAS CBH .
2PQ HAT CAT . .
2PQ CBH CAT CAW .
2PQ HBH CBH . .
2PQ CAW CBH NAX .
2PQ NAX CAW CBI .
2PQ CBI NAX CBJ .
2PQ HBI CBI . .
2PQ HBIA CBI . .
2PQ CBJ CBI CBK .
2PQ HBJ CBJ . .
2PQ HBJA CBJ . .
2PQ CBK CBJ OBL .
2PQ HBK CBK . .
2PQ HBKA CBK . .
2PQ OBL CBK CAM .
2PQ CAM OBL CAR .
2PQ CAN CAM CAO .
2PQ CBM CAN CBN .
2PQ HBM CBM . .
2PQ HBMA CBM . .
2PQ CBN CBM CBO .
2PQ HBN CBN . .
2PQ HBNA CBN . .
2PQ CBO CBN HBO .
2PQ HBOB CBO . .
2PQ HBOA CBO . .
2PQ HBO CBO . .
2PQ CAO CAN HAO .
2PQ HAO CAO . .
2PQ CAR CAM CAQ .
2PQ HAR CAR . .
2PQ CAQ CAR CAP .
2PQ HAQ CAQ . .
2PQ CAP CAQ CBP .
2PQ CBP CAP CAG .
2PQ OBQ CBP . .
2PQ CAG CBP CAH .
2PQ CAL CAG CAK .
2PQ HAL CAL . .
2PQ CAK CAL HAK .
2PQ HAK CAK . .
2PQ CAH CAG CAI .
2PQ HAH CAH . .
2PQ CAI CAH CAJ .
2PQ HAI CAI . .
2PQ CAJ CAI CAA .
2PQ CAA CAJ CAF .
2PQ CAB CAA HAB .
2PQ HAB CAB . .
2PQ CAF CAA CAE .
2PQ HAF CAF . .
2PQ CAE CAF CAD .
2PQ HAE CAE . .
2PQ CAD CAE CAC .
2PQ HAD CAD . .
2PQ CAC CAD HAC .
2PQ HAC CAC . END
2PQ CAB CAC . ADD
2PQ CAJ CAK . ADD
2PQ CAP CAO . ADD
2PQ NAX CAY . ADD
2PQ CAV CAW . 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
2PQ CAB CAA double 1.390 0.020
2PQ CAB CAC single 1.390 0.020
2PQ HAB CAB single 1.083 0.020
2PQ CAC CAD double 1.390 0.020
2PQ HAC CAC single 1.083 0.020
2PQ CAD CAE single 1.390 0.020
2PQ HAD CAD single 1.083 0.020
2PQ CAE CAF double 1.390 0.020
2PQ HAE CAE single 1.083 0.020
2PQ CAF CAA single 1.390 0.020
2PQ HAF CAF single 1.083 0.020
2PQ CAA CAJ single 1.487 0.020
2PQ CAJ CAK double 1.390 0.020
2PQ CAJ CAI single 1.390 0.020
2PQ CAK CAL single 1.390 0.020
2PQ HAK CAK single 1.083 0.020
2PQ CAL CAG double 1.390 0.020
2PQ HAL CAL single 1.083 0.020
2PQ CAI CAH double 1.390 0.020
2PQ HAI CAI single 1.083 0.020
2PQ CAH CAG single 1.390 0.020
2PQ HAH CAH single 1.083 0.020
2PQ CAG CBP single 1.500 0.020
2PQ CBP CAP single 1.500 0.020
2PQ OBQ CBP double 1.220 0.020
2PQ CAP CAO double 1.390 0.020
2PQ CAP CAQ single 1.390 0.020
2PQ CAO CAN single 1.390 0.020
2PQ HAO CAO single 1.083 0.020
2PQ CBM CAN single 1.511 0.020
2PQ CAN CAM double 1.487 0.020
2PQ CBN CBM single 1.524 0.020
2PQ HBM CBM single 1.092 0.020
2PQ HBMA CBM single 1.092 0.020
2PQ CBO CBN single 1.513 0.020
2PQ HBN CBN single 1.092 0.020
2PQ HBNA CBN single 1.092 0.020
2PQ HBO CBO single 1.059 0.020
2PQ HBOA CBO single 1.059 0.020
2PQ HBOB CBO single 1.059 0.020
2PQ CAQ CAR double 1.390 0.020
2PQ HAQ CAQ single 1.083 0.020
2PQ CAR CAM single 1.390 0.020
2PQ HAR CAR single 1.083 0.020
2PQ CAM OBL single 1.370 0.020
2PQ OBL CBK single 1.426 0.020
2PQ CBK CBJ single 1.524 0.020
2PQ HBK CBK single 1.092 0.020
2PQ HBKA CBK single 1.092 0.020
2PQ CBJ CBI single 1.524 0.020
2PQ HBJ CBJ single 1.092 0.020
2PQ HBJA CBJ single 1.092 0.020
2PQ CBI NAX single 1.469 0.020
2PQ HBI CBI single 1.092 0.020
2PQ HBIA CBI single 1.092 0.020
2PQ NAX CAW single 1.405 0.020
2PQ NAX CAY single 1.469 0.020
2PQ CAY CAZ single 1.524 0.020
2PQ HAY CAY single 1.092 0.020
2PQ HAYA CAY single 1.092 0.020
2PQ CAZ CBA single 1.524 0.020
2PQ HAZ CAZ single 1.092 0.020
2PQ HAZA CAZ single 1.092 0.020
2PQ CBA CAV single 1.511 0.020
2PQ HBA CBA single 1.092 0.020
2PQ HBAA CBA single 1.092 0.020
2PQ CAV CAU double 1.487 0.020
2PQ CAV CAW single 1.487 0.020
2PQ CAW CBH double 1.390 0.020
2PQ CBH CAT single 1.390 0.020
2PQ HBH CBH single 1.083 0.020
2PQ CAT CAS double 1.390 0.020
2PQ HAT CAT single 1.083 0.020
2PQ CAS CAU single 1.390 0.020
2PQ HAS CAS single 1.083 0.020
2PQ CAU OBE single 1.370 0.020
2PQ OBE CBD single 1.426 0.020
2PQ CBD CBB single 1.507 0.020
2PQ CBF CBD single 1.524 0.020
2PQ CBG CBD single 1.524 0.020
2PQ HBF CBF single 1.059 0.020
2PQ HBFA CBF single 1.059 0.020
2PQ HBFB CBF single 1.059 0.020
2PQ HBG CBG single 1.059 0.020
2PQ HBGA CBG single 1.059 0.020
2PQ HBGB CBG single 1.059 0.020
2PQ OBR CBB deloc 1.250 0.020
2PQ CBB OBC deloc 1.250 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
2PQ OBC CBB OBR 123.000 3.000
2PQ OBC CBB CBD 118.500 3.000
2PQ OBR CBB CBD 118.500 3.000
2PQ CBB CBD CBF 109.470 3.000
2PQ CBB CBD CBG 109.470 3.000
2PQ CBB CBD OBE 109.470 3.000
2PQ CBF CBD CBG 111.000 3.000
2PQ CBF CBD OBE 109.470 3.000
2PQ CBG CBD OBE 109.470 3.000
2PQ CBD CBF HBFB 109.470 3.000
2PQ CBD CBF HBFA 109.470 3.000
2PQ CBD CBF HBF 109.470 3.000
2PQ HBFB CBF HBFA 109.470 3.000
2PQ HBFB CBF HBF 109.470 3.000
2PQ HBFA CBF HBF 109.470 3.000
2PQ CBD CBG HBGB 109.470 3.000
2PQ CBD CBG HBGA 109.470 3.000
2PQ CBD CBG HBG 109.470 3.000
2PQ HBGB CBG HBGA 109.470 3.000
2PQ HBGB CBG HBG 109.470 3.000
2PQ HBGA CBG HBG 109.470 3.000
2PQ CBD OBE CAU 120.000 3.000
2PQ OBE CAU CAV 120.000 3.000
2PQ OBE CAU CAS 120.000 3.000
2PQ CAV CAU CAS 120.000 3.000
2PQ CAU CAV CBA 120.000 3.000
2PQ CAU CAV CAW 120.000 3.000
2PQ CBA CAV CAW 120.000 3.000
2PQ CAV CBA HBA 109.470 3.000
2PQ CAV CBA HBAA 109.470 3.000
2PQ CAV CBA CAZ 109.470 3.000
2PQ HBA CBA HBAA 107.900 3.000
2PQ HBA CBA CAZ 109.470 3.000
2PQ HBAA CBA CAZ 109.470 3.000
2PQ CBA CAZ HAZ 109.470 3.000
2PQ CBA CAZ HAZA 109.470 3.000
2PQ CBA CAZ CAY 111.000 3.000
2PQ HAZ CAZ HAZA 107.900 3.000
2PQ HAZ CAZ CAY 109.470 3.000
2PQ HAZA CAZ CAY 109.470 3.000
2PQ CAZ CAY HAYA 109.470 3.000
2PQ CAZ CAY HAY 109.470 3.000
2PQ CAZ CAY NAX 109.470 3.000
2PQ HAYA CAY HAY 107.900 3.000
2PQ HAYA CAY NAX 109.470 3.000
2PQ HAY CAY NAX 109.470 3.000
2PQ CAU CAS HAS 120.000 3.000
2PQ CAU CAS CAT 120.000 3.000
2PQ HAS CAS CAT 120.000 3.000
2PQ CAS CAT HAT 120.000 3.000
2PQ CAS CAT CBH 120.000 3.000
2PQ HAT CAT CBH 120.000 3.000
2PQ CAT CBH HBH 120.000 3.000
2PQ CAT CBH CAW 120.000 3.000
2PQ HBH CBH CAW 120.000 3.000
2PQ CBH CAW NAX 120.000 3.000
2PQ CBH CAW CAV 120.000 3.000
2PQ NAX CAW CAV 120.000 3.000
2PQ CAW NAX CBI 109.500 3.000
2PQ CAW NAX CAY 109.500 3.000
2PQ CBI NAX CAY 109.470 3.000
2PQ NAX CBI HBI 109.470 3.000
2PQ NAX CBI HBIA 109.470 3.000
2PQ NAX CBI CBJ 109.470 3.000
2PQ HBI CBI HBIA 107.900 3.000
2PQ HBI CBI CBJ 109.470 3.000
2PQ HBIA CBI CBJ 109.470 3.000
2PQ CBI CBJ HBJ 109.470 3.000
2PQ CBI CBJ HBJA 109.470 3.000
2PQ CBI CBJ CBK 111.000 3.000
2PQ HBJ CBJ HBJA 107.900 3.000
2PQ HBJ CBJ CBK 109.470 3.000
2PQ HBJA CBJ CBK 109.470 3.000
2PQ CBJ CBK HBK 109.470 3.000
2PQ CBJ CBK HBKA 109.470 3.000
2PQ CBJ CBK OBL 109.470 3.000
2PQ HBK CBK HBKA 107.900 3.000
2PQ HBK CBK OBL 109.470 3.000
2PQ HBKA CBK OBL 109.470 3.000
2PQ CBK OBL CAM 120.000 3.000
2PQ OBL CAM CAN 120.000 3.000
2PQ OBL CAM CAR 120.000 3.000
2PQ CAN CAM CAR 120.000 3.000
2PQ CAM CAN CBM 120.000 3.000
2PQ CAM CAN CAO 120.000 3.000
2PQ CBM CAN CAO 120.000 3.000
2PQ CAN CBM HBM 109.470 3.000
2PQ CAN CBM HBMA 109.470 3.000
2PQ CAN CBM CBN 109.470 3.000
2PQ HBM CBM HBMA 107.900 3.000
2PQ HBM CBM CBN 109.470 3.000
2PQ HBMA CBM CBN 109.470 3.000
2PQ CBM CBN HBN 109.470 3.000
2PQ CBM CBN HBNA 109.470 3.000
2PQ CBM CBN CBO 111.000 3.000
2PQ HBN CBN HBNA 107.900 3.000
2PQ HBN CBN CBO 109.470 3.000
2PQ HBNA CBN CBO 109.470 3.000
2PQ CBN CBO HBOB 109.470 3.000
2PQ CBN CBO HBOA 109.470 3.000
2PQ CBN CBO HBO 109.470 3.000
2PQ HBOB CBO HBOA 109.470 3.000
2PQ HBOB CBO HBO 109.470 3.000
2PQ HBOA CBO HBO 109.470 3.000
2PQ CAN CAO HAO 120.000 3.000
2PQ CAN CAO CAP 120.000 3.000
2PQ HAO CAO CAP 120.000 3.000
2PQ CAM CAR HAR 120.000 3.000
2PQ CAM CAR CAQ 120.000 3.000
2PQ HAR CAR CAQ 120.000 3.000
2PQ CAR CAQ HAQ 120.000 3.000
2PQ CAR CAQ CAP 120.000 3.000
2PQ HAQ CAQ CAP 120.000 3.000
2PQ CAQ CAP CBP 120.000 3.000
2PQ CAQ CAP CAO 120.000 3.000
2PQ CBP CAP CAO 120.000 3.000
2PQ CAP CBP OBQ 120.500 3.000
2PQ CAP CBP CAG 120.000 3.000
2PQ OBQ CBP CAG 120.500 3.000
2PQ CBP CAG CAL 120.000 3.000
2PQ CBP CAG CAH 120.000 3.000
2PQ CAL CAG CAH 120.000 3.000
2PQ CAG CAL HAL 120.000 3.000
2PQ CAG CAL CAK 120.000 3.000
2PQ HAL CAL CAK 120.000 3.000
2PQ CAL CAK HAK 120.000 3.000
2PQ CAL CAK CAJ 120.000 3.000
2PQ HAK CAK CAJ 120.000 3.000
2PQ CAG CAH HAH 120.000 3.000
2PQ CAG CAH CAI 120.000 3.000
2PQ HAH CAH CAI 120.000 3.000
2PQ CAH CAI HAI 120.000 3.000
2PQ CAH CAI CAJ 120.000 3.000
2PQ HAI CAI CAJ 120.000 3.000
2PQ CAI CAJ CAA 120.000 3.000
2PQ CAI CAJ CAK 120.000 3.000
2PQ CAA CAJ CAK 120.000 3.000
2PQ CAJ CAA CAB 120.000 3.000
2PQ CAJ CAA CAF 120.000 3.000
2PQ CAB CAA CAF 120.000 3.000
2PQ CAA CAB HAB 120.000 3.000
2PQ CAA CAB CAC 120.000 3.000
2PQ HAB CAB CAC 120.000 3.000
2PQ CAA CAF HAF 120.000 3.000
2PQ CAA CAF CAE 120.000 3.000
2PQ HAF CAF CAE 120.000 3.000
2PQ CAF CAE HAE 120.000 3.000
2PQ CAF CAE CAD 120.000 3.000
2PQ HAE CAE CAD 120.000 3.000
2PQ CAE CAD HAD 120.000 3.000
2PQ CAE CAD CAC 120.000 3.000
2PQ HAD CAD CAC 120.000 3.000
2PQ CAD CAC HAC 120.000 3.000
2PQ CAD CAC CAB 120.000 3.000
2PQ HAC CAC CAB 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
2PQ var_1 OBC CBB CBD OBE 179.974 20.000 1
2PQ var_2 CBB CBD CBF HBF -172.721 20.000 1
2PQ var_3 CBB CBD CBG HBG -55.070 20.000 1
2PQ var_4 CBB CBD OBE CAU -61.124 20.000 1
2PQ var_5 CBD OBE CAU CAS 5.992 20.000 1
2PQ CONST_1 OBE CAU CAV CBA 0.000 0.000 0
2PQ CONST_2 CAU CAV CAW CBH 0.000 0.000 0
2PQ var_6 CAU CAV CBA CAZ -150.000 20.000 2
2PQ var_7 CAV CBA CAZ CAY -60.000 20.000 3
2PQ var_8 CBA CAZ CAY NAX 60.000 20.000 3
2PQ CONST_3 OBE CAU CAS CAT 180.000 0.000 0
2PQ CONST_4 CAU CAS CAT CBH 0.000 0.000 0
2PQ CONST_5 CAS CAT CBH CAW 0.000 0.000 0
2PQ CONST_6 CAT CBH CAW NAX 180.000 0.000 0
2PQ var_9 CBH CAW NAX CBI -30.000 20.000 1
2PQ var_10 CAW NAX CAY CAZ -60.000 20.000 1
2PQ var_11 CAW NAX CBI CBJ -59.202 20.000 1
2PQ var_12 NAX CBI CBJ CBK -175.533 20.000 3
2PQ var_13 CBI CBJ CBK OBL 179.992 20.000 3
2PQ var_14 CBJ CBK OBL CAM -179.984 20.000 1
2PQ var_15 CBK OBL CAM CAR 0.223 20.000 1
2PQ CONST_7 OBL CAM CAN CAO 180.000 0.000 0
2PQ var_16 CAM CAN CBM CBN 84.978 20.000 2
2PQ var_17 CAN CBM CBN CBO 179.975 20.000 3
2PQ var_18 CBM CBN CBO HBO 60.045 20.000 3
2PQ CONST_8 CAM CAN CAO CAP 0.000 0.000 0
2PQ CONST_9 OBL CAM CAR CAQ 180.000 0.000 0
2PQ CONST_10 CAM CAR CAQ CAP 0.000 0.000 0
2PQ CONST_11 CAR CAQ CAP CBP 180.000 0.000 0
2PQ CONST_12 CAQ CAP CAO CAN 0.000 0.000 0
2PQ var_19 CAQ CAP CBP CAG -154.567 20.000 1
2PQ var_20 CAP CBP CAG CAH 19.094 20.000 1
2PQ CONST_13 CBP CAG CAL CAK 180.000 0.000 0
2PQ CONST_14 CAG CAL CAK CAJ 0.000 0.000 0
2PQ CONST_15 CBP CAG CAH CAI 180.000 0.000 0
2PQ CONST_16 CAG CAH CAI CAJ 0.000 0.000 0
2PQ CONST_17 CAH CAI CAJ CAA 180.000 0.000 0
2PQ CONST_18 CAI CAJ CAK CAL 0.000 0.000 0
2PQ CONST_19 CAI CAJ CAA CAF 180.000 0.000 0
2PQ CONST_20 CAJ CAA CAB CAC 180.000 0.000 0
2PQ CONST_21 CAA CAB CAC CAD 0.000 0.000 0
2PQ CONST_22 CAJ CAA CAF CAE 180.000 0.000 0
2PQ CONST_23 CAA CAF CAE CAD 0.000 0.000 0
2PQ CONST_24 CAF CAE CAD CAC 0.000 0.000 0
2PQ CONST_25 CAE CAD CAC CAB 0.000 0.000 0
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
2PQ chir_01 NAX CBI CAY CAW positiv
2PQ chir_02 CBD OBE CBF CBG 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
2PQ plan-1 CAB 0.020
2PQ plan-1 CAC 0.020
2PQ plan-1 CAA 0.020
2PQ plan-1 HAB 0.020
2PQ plan-1 CAD 0.020
2PQ plan-1 CAE 0.020
2PQ plan-1 CAF 0.020
2PQ plan-1 HAC 0.020
2PQ plan-1 HAD 0.020
2PQ plan-1 HAE 0.020
2PQ plan-1 HAF 0.020
2PQ plan-1 CAJ 0.020
2PQ plan-2 CAJ 0.020
2PQ plan-2 CAA 0.020
2PQ plan-2 CAK 0.020
2PQ plan-2 CAI 0.020
2PQ plan-2 CAL 0.020
2PQ plan-2 CAH 0.020
2PQ plan-2 CAG 0.020
2PQ plan-2 HAK 0.020
2PQ plan-2 HAL 0.020
2PQ plan-2 HAI 0.020
2PQ plan-2 HAH 0.020
2PQ plan-2 CBP 0.020
2PQ plan-3 CBP 0.020
2PQ plan-3 CAG 0.020
2PQ plan-3 OBQ 0.020
2PQ plan-3 CAP 0.020
2PQ plan-4 CAP 0.020
2PQ plan-4 CBP 0.020
2PQ plan-4 CAO 0.020
2PQ plan-4 CAQ 0.020
2PQ plan-4 CAN 0.020
2PQ plan-4 CAR 0.020
2PQ plan-4 CAM 0.020
2PQ plan-4 HAO 0.020
2PQ plan-4 CBM 0.020
2PQ plan-4 HAQ 0.020
2PQ plan-4 HAR 0.020
2PQ plan-4 OBL 0.020
2PQ plan-5 CAV 0.020
2PQ plan-5 CBA 0.020
2PQ plan-5 CAW 0.020
2PQ plan-5 CAU 0.020
2PQ plan-5 CBH 0.020
2PQ plan-5 CAT 0.020
2PQ plan-5 CAS 0.020
2PQ plan-5 NAX 0.020
2PQ plan-5 HBH 0.020
2PQ plan-5 HAT 0.020
2PQ plan-5 HAS 0.020
2PQ plan-5 OBE 0.020
2PQ plan-6 CBB 0.020
2PQ plan-6 CBD 0.020
2PQ plan-6 OBR 0.020
2PQ plan-6 OBC 0.020
# ------------------------------------------------------
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