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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
DRX DRX '"[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRX
#
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
DRX OAX O O 0.000 0.000 0.000 0.000
DRX CAL C C 0.000 0.393 -1.107 -0.353
DRX NAK N NH1 0.000 -0.394 -2.249 -0.567
DRX HNAK H H 0.000 0.102 -3.078 -0.861
DRX CAW C CR6 0.000 -1.776 -2.384 -0.425
DRX CAJ C CR16 0.000 -2.544 -1.293 -0.031
DRX HAJ H H 0.000 -2.069 -0.339 0.165
DRX CAI C CR16 0.000 -3.925 -1.426 0.113
DRX HAI H H 0.000 -4.516 -0.573 0.420
DRX CAH C CR66 0.000 -4.557 -2.655 -0.137
DRX CAG C CR16 0.000 -5.946 -2.807 0.001
DRX HAG H H 0.000 -6.550 -1.962 0.307
DRX CAF C CR16 0.000 -6.556 -4.036 -0.251
DRX HAF H H 0.000 -7.628 -4.141 -0.140
DRX CAS C CR16 0.000 -5.788 -5.128 -0.646
DRX HAS H H 0.000 -6.263 -6.081 -0.842
DRX CAT C CR16 0.000 -4.406 -4.995 -0.790
DRX HAT H H 0.000 -3.815 -5.848 -1.098
DRX CAU C CR66 0.000 -3.775 -3.765 -0.539
DRX CAV C CR16 0.000 -2.386 -3.613 -0.678
DRX HAV H H 0.000 -1.782 -4.458 -0.986
DRX CAM C CH1 0.000 1.868 -1.368 -0.616
DRX HAM H H 0.000 1.947 -2.194 -1.337
DRX PAD P P 0.000 2.738 0.069 -1.302
DRX OAE O O 0.000 2.771 1.233 -0.379
DRX OAC O OH1 0.000 4.159 -0.560 -1.715
DRX HOAC H H 0.000 4.849 0.008 -2.085
DRX OAB O OH1 0.000 1.982 0.287 -2.705
DRX HOAB H H 0.000 2.229 1.026 -3.277
DRX CAN C CR5 0.000 2.586 -1.770 0.638
DRX CAO C CR56 0.000 3.271 -3.013 0.789
DRX CAY C CR15 0.000 2.637 -0.970 1.743
DRX HAY H H 0.000 2.173 0.007 1.810
DRX SBC S S2 0.000 3.522 -1.701 3.003
DRX CAZ C CR56 0.000 3.841 -3.110 2.061
DRX CBA C CR16 0.000 4.574 -4.248 2.455
DRX HBA H H 0.000 5.010 -4.306 3.444
DRX CBB C CR16 0.000 4.728 -5.297 1.548
DRX HBB H H 0.000 5.288 -6.178 1.837
DRX CAQ C CR6 0.000 4.171 -5.223 0.279
DRX CLR CL CL 0.000 4.376 -6.529 -0.825
DRX CAP C CR16 0.000 3.446 -4.094 -0.109
DRX HAP H H 0.000 3.015 -4.045 -1.101
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
DRX OAX n/a CAL START
DRX CAL OAX CAM .
DRX NAK CAL CAW .
DRX HNAK NAK . .
DRX CAW NAK CAJ .
DRX CAJ CAW CAI .
DRX HAJ CAJ . .
DRX CAI CAJ CAH .
DRX HAI CAI . .
DRX CAH CAI CAU .
DRX CAG CAH CAF .
DRX HAG CAG . .
DRX CAF CAG CAS .
DRX HAF CAF . .
DRX CAS CAF CAT .
DRX HAS CAS . .
DRX CAT CAS HAT .
DRX HAT CAT . .
DRX CAU CAH CAV .
DRX CAV CAU HAV .
DRX HAV CAV . .
DRX CAM CAL CAN .
DRX HAM CAM . .
DRX PAD CAM OAB .
DRX OAE PAD . .
DRX OAC PAD HOAC .
DRX HOAC OAC . .
DRX OAB PAD HOAB .
DRX HOAB OAB . .
DRX CAN CAM CAY .
DRX CAO CAN . .
DRX CAY CAN SBC .
DRX HAY CAY . .
DRX SBC CAY CAZ .
DRX CAZ SBC CBA .
DRX CBA CAZ CBB .
DRX HBA CBA . .
DRX CBB CBA CAQ .
DRX HBB CBB . .
DRX CAQ CBB CAP .
DRX CLR CAQ . .
DRX CAP CAQ HAP .
DRX HAP CAP . END
DRX CAO CAP . ADD
DRX CAO CAZ . ADD
DRX CAW CAV . ADD
DRX CAU 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
DRX CAO CAN single 1.490 0.020
DRX CAO CAZ double 1.490 0.020
DRX CAO CAP single 1.390 0.020
DRX CAP CAQ double 1.390 0.020
DRX HAP CAP single 1.083 0.020
DRX CAQ CBB single 1.390 0.020
DRX CLR CAQ single 1.795 0.020
DRX CBB CBA double 1.390 0.020
DRX HBB CBB single 1.083 0.020
DRX CBA CAZ single 1.390 0.020
DRX HBA CBA single 1.083 0.020
DRX CAZ SBC single 1.695 0.020
DRX SBC CAY single 1.745 0.020
DRX CAY CAN double 1.387 0.020
DRX HAY CAY single 1.083 0.020
DRX CAN CAM single 1.480 0.020
DRX CAM CAL single 1.500 0.020
DRX PAD CAM single 1.815 0.020
DRX HAM CAM single 1.099 0.020
DRX OAE PAD double 1.480 0.020
DRX OAB PAD single 1.610 0.020
DRX OAC PAD single 1.610 0.020
DRX HOAB OAB single 0.967 0.020
DRX HOAC OAC single 0.967 0.020
DRX CAL OAX double 1.220 0.020
DRX NAK CAL single 1.330 0.020
DRX CAW NAK single 1.350 0.020
DRX HNAK NAK single 1.010 0.020
DRX CAJ CAW double 1.390 0.020
DRX CAW CAV single 1.390 0.020
DRX CAV CAU double 1.390 0.020
DRX HAV CAV single 1.083 0.020
DRX CAU CAH single 1.490 0.020
DRX CAU CAT single 1.390 0.020
DRX CAT CAS double 1.390 0.020
DRX HAT CAT single 1.083 0.020
DRX CAS CAF single 1.390 0.020
DRX HAS CAS single 1.083 0.020
DRX CAF CAG double 1.390 0.020
DRX HAF CAF single 1.083 0.020
DRX CAG CAH single 1.390 0.020
DRX HAG CAG single 1.083 0.020
DRX CAH CAI double 1.390 0.020
DRX CAI CAJ single 1.390 0.020
DRX HAI CAI single 1.083 0.020
DRX 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
DRX OAX CAL NAK 123.000 3.000
DRX OAX CAL CAM 120.500 3.000
DRX NAK CAL CAM 116.500 3.000
DRX CAL NAK HNAK 120.000 3.000
DRX CAL NAK CAW 120.000 3.000
DRX HNAK NAK CAW 120.000 3.000
DRX NAK CAW CAJ 120.000 3.000
DRX NAK CAW CAV 120.000 3.000
DRX CAJ CAW CAV 120.000 3.000
DRX CAW CAJ HAJ 120.000 3.000
DRX CAW CAJ CAI 120.000 3.000
DRX HAJ CAJ CAI 120.000 3.000
DRX CAJ CAI HAI 120.000 3.000
DRX CAJ CAI CAH 120.000 3.000
DRX HAI CAI CAH 120.000 3.000
DRX CAI CAH CAG 120.000 3.000
DRX CAI CAH CAU 120.000 3.000
DRX CAG CAH CAU 120.000 3.000
DRX CAH CAG HAG 120.000 3.000
DRX CAH CAG CAF 120.000 3.000
DRX HAG CAG CAF 120.000 3.000
DRX CAG CAF HAF 120.000 3.000
DRX CAG CAF CAS 120.000 3.000
DRX HAF CAF CAS 120.000 3.000
DRX CAF CAS HAS 120.000 3.000
DRX CAF CAS CAT 120.000 3.000
DRX HAS CAS CAT 120.000 3.000
DRX CAS CAT HAT 120.000 3.000
DRX CAS CAT CAU 120.000 3.000
DRX HAT CAT CAU 120.000 3.000
DRX CAH CAU CAV 120.000 3.000
DRX CAH CAU CAT 120.000 3.000
DRX CAV CAU CAT 120.000 3.000
DRX CAU CAV HAV 120.000 3.000
DRX CAU CAV CAW 120.000 3.000
DRX HAV CAV CAW 120.000 3.000
DRX CAL CAM HAM 108.810 3.000
DRX CAL CAM PAD 109.500 3.000
DRX CAL CAM CAN 109.500 3.000
DRX HAM CAM PAD 109.500 3.000
DRX HAM CAM CAN 109.470 3.000
DRX PAD CAM CAN 109.500 3.000
DRX CAM PAD OAE 109.500 3.000
DRX CAM PAD OAC 109.500 3.000
DRX CAM PAD OAB 109.500 3.000
DRX OAE PAD OAC 109.500 3.000
DRX OAE PAD OAB 109.500 3.000
DRX OAC PAD OAB 109.500 3.000
DRX PAD OAC HOAC 120.000 3.000
DRX PAD OAB HOAB 120.000 3.000
DRX CAM CAN CAO 108.000 3.000
DRX CAM CAN CAY 108.000 3.000
DRX CAO CAN CAY 108.000 3.000
DRX CAN CAO CAP 126.000 3.000
DRX CAN CAO CAZ 108.000 3.000
DRX CAP CAO CAZ 120.000 3.000
DRX CAN CAY HAY 126.000 3.000
DRX CAN CAY SBC 108.000 3.000
DRX HAY CAY SBC 108.000 3.000
DRX CAY SBC CAZ 92.458 3.000
DRX SBC CAZ CBA 120.000 3.000
DRX SBC CAZ CAO 120.000 3.000
DRX CBA CAZ CAO 120.000 3.000
DRX CAZ CBA HBA 120.000 3.000
DRX CAZ CBA CBB 120.000 3.000
DRX HBA CBA CBB 120.000 3.000
DRX CBA CBB HBB 120.000 3.000
DRX CBA CBB CAQ 120.000 3.000
DRX HBB CBB CAQ 120.000 3.000
DRX CBB CAQ CLR 120.000 3.000
DRX CBB CAQ CAP 120.000 3.000
DRX CLR CAQ CAP 120.000 3.000
DRX CAQ CAP HAP 120.000 3.000
DRX CAQ CAP CAO 120.000 3.000
DRX HAP CAP CAO 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
DRX CONST_1 OAX CAL NAK CAW 0.000 0.000 0
DRX var_1 CAL NAK CAW CAJ 0.369 20.000 1
DRX CONST_2 NAK CAW CAV CAU 180.000 0.000 0
DRX CONST_3 NAK CAW CAJ CAI 180.000 0.000 0
DRX CONST_4 CAW CAJ CAI CAH 0.000 0.000 0
DRX CONST_5 CAJ CAI CAH CAU 0.000 0.000 0
DRX CONST_6 CAI CAH CAG CAF 180.000 0.000 0
DRX CONST_7 CAH CAG CAF CAS 0.000 0.000 0
DRX CONST_8 CAG CAF CAS CAT 0.000 0.000 0
DRX CONST_9 CAF CAS CAT CAU 0.000 0.000 0
DRX CONST_10 CAI CAH CAU CAV 0.000 0.000 0
DRX CONST_11 CAH CAU CAT CAS 0.000 0.000 0
DRX CONST_12 CAH CAU CAV CAW 0.000 0.000 0
DRX var_2 OAX CAL CAM CAN 87.575 20.000 3
DRX var_3 CAL CAM PAD OAB -62.716 20.000 1
DRX var_4 CAM PAD OAC HOAC -177.669 20.000 1
DRX var_5 CAM PAD OAB HOAB 177.759 20.000 1
DRX var_6 CAL CAM CAN CAY -59.317 20.000 1
DRX CONST_13 CAM CAN CAO CAP 0.000 0.000 0
DRX CONST_14 CAN CAO CAP CAQ 180.000 0.000 0
DRX CONST_15 CAN CAO CAZ SBC 0.000 0.000 0
DRX CONST_16 CAM CAN CAY SBC 180.000 0.000 0
DRX CONST_17 CAN CAY SBC CAZ 0.000 0.000 0
DRX CONST_18 CAY SBC CAZ CBA 180.000 0.000 0
DRX CONST_19 SBC CAZ CBA CBB 180.000 0.000 0
DRX CONST_20 CAZ CBA CBB CAQ 0.000 0.000 0
DRX CONST_21 CBA CBB CAQ CAP 0.000 0.000 0
DRX CONST_22 CBB CAQ CAP CAO 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
DRX chir_01 CAM CAN PAD CAL positiv
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
DRX plan-1 CAO 0.020
DRX plan-1 CAP 0.020
DRX plan-1 CAZ 0.020
DRX plan-1 CAN 0.020
DRX plan-1 SBC 0.020
DRX plan-1 CAY 0.020
DRX plan-1 CAQ 0.020
DRX plan-1 HAP 0.020
DRX plan-1 CBB 0.020
DRX plan-1 CBA 0.020
DRX plan-1 CLR 0.020
DRX plan-1 HBB 0.020
DRX plan-1 HBA 0.020
DRX plan-1 HAY 0.020
DRX plan-1 CAM 0.020
DRX plan-2 CAL 0.020
DRX plan-2 CAM 0.020
DRX plan-2 OAX 0.020
DRX plan-2 NAK 0.020
DRX plan-2 HNAK 0.020
DRX plan-3 NAK 0.020
DRX plan-3 CAL 0.020
DRX plan-3 CAW 0.020
DRX plan-3 HNAK 0.020
DRX plan-4 CAW 0.020
DRX plan-4 NAK 0.020
DRX plan-4 CAV 0.020
DRX plan-4 CAJ 0.020
DRX plan-4 CAI 0.020
DRX plan-4 CAU 0.020
DRX plan-4 HAV 0.020
DRX plan-4 CAT 0.020
DRX plan-4 CAH 0.020
DRX plan-4 CAS 0.020
DRX plan-4 CAF 0.020
DRX plan-4 CAG 0.020
DRX plan-4 HAT 0.020
DRX plan-4 HAS 0.020
DRX plan-4 HAF 0.020
DRX plan-4 HAG 0.020
DRX plan-4 HAI 0.020
DRX plan-4 HAJ 0.020
DRX plan-4 HNAK 0.020
# ------------------------------------------------------
|
