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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
DXQ DXQ '7-[3-(dimethylamino)propoxy]-6-metho' non-polymer 78 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXQ
#
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
DXQ CAE C CH3 0.000 0.000 0.000 0.000
DXQ HAE H H 0.000 -0.028 -0.885 0.581
DXQ HAEA H H 0.000 0.331 -0.231 -0.979
DXQ HAEB H H 0.000 0.667 0.693 0.444
DXQ NBH N NT 0.000 -1.345 0.587 -0.063
DXQ CAP C CH2 0.000 -1.837 0.919 1.279
DXQ HAPA H H 0.000 -1.108 1.556 1.785
DXQ HAP H H 0.000 -1.975 0.000 1.853
DXQ CAQ C CH2 0.000 -2.276 -0.307 -0.764
DXQ HAQ H H 0.000 -2.413 -1.219 -0.179
DXQ HAQA H H 0.000 -1.868 -0.562 -1.744
DXQ CAL C CH2 0.000 -3.625 0.396 -0.938
DXQ HAL H H 0.000 -4.322 -0.273 -1.447
DXQ HALA H H 0.000 -3.491 1.301 -1.535
DXQ CBE C CH1 0.000 -4.183 0.768 0.438
DXQ HBE H H 0.000 -4.357 -0.146 1.024
DXQ CAK C CH2 0.000 -3.173 1.658 1.167
DXQ HAKA H H 0.000 -3.546 1.892 2.166
DXQ HAK H H 0.000 -3.032 2.584 0.606
DXQ NAV N NH1 0.000 -5.446 1.492 0.275
DXQ HNAV H H 0.000 -5.451 2.502 0.263
DXQ C6 C CR6 0.000 -6.628 0.795 0.138
DXQ N1 N NRD6 0.000 -6.641 -0.531 0.152
DXQ C5 C CR66 0.000 -7.859 1.477 -0.020
DXQ C4 C CR66 0.000 -9.040 0.708 -0.157
DXQ N3 N NRD6 0.000 -8.947 -0.631 -0.130
DXQ C2 C CR6 0.000 -7.773 -1.215 0.021
DXQ NBI N NT 0.000 -7.718 -2.597 0.044
DXQ CAO C CH2 0.000 -9.069 -3.185 -0.115
DXQ HAO H H 0.000 -9.635 -2.551 -0.801
DXQ HAOA H H 0.000 -9.555 -3.185 0.862
DXQ CAI C CH2 0.000 -9.020 -4.548 -0.637
DXQ HAIA H H 0.000 -8.530 -4.523 -1.613
DXQ HAI H H 0.000 -10.046 -4.905 -0.756
DXQ CAS C CH2 0.000 -7.116 -3.071 1.266
DXQ HAS H H 0.000 -7.919 -3.315 1.964
DXQ HASA H H 0.000 -6.512 -2.260 1.678
DXQ CAR C CH2 0.000 -6.230 -4.311 1.045
DXQ HAR H H 0.000 -6.071 -4.785 2.016
DXQ HARA H H 0.000 -5.272 -3.970 0.647
DXQ NBG N NT 0.000 -6.835 -5.289 0.110
DXQ CAN C CH2 0.000 -8.249 -5.498 0.303
DXQ HANA H H 0.000 -8.518 -5.283 1.339
DXQ HAN H H 0.000 -8.506 -6.533 0.068
DXQ CAD C CH3 0.000 -6.107 -6.564 0.138
DXQ HADB H H 0.000 -5.073 -6.383 -0.006
DXQ HADA H H 0.000 -6.256 -7.036 1.074
DXQ HAD H H 0.000 -6.466 -7.193 -0.635
DXQ CAG C CR16 0.000 -7.930 2.877 -0.045
DXQ HAG H H 0.000 -7.029 3.469 0.059
DXQ CAY C CR6 0.000 -9.140 3.490 -0.200
DXQ OAW O O2 0.000 -9.207 4.847 -0.223
DXQ CAA C CH3 0.000 -7.977 5.560 -0.081
DXQ HAAB H H 0.000 -7.531 5.314 0.847
DXQ HAAA H H 0.000 -7.321 5.295 -0.869
DXQ HAA H H 0.000 -8.166 6.602 -0.116
DXQ CAZ C CR6 0.000 -10.313 2.735 -0.338
DXQ CAF C CR16 0.000 -10.271 1.358 -0.315
DXQ HAF H H 0.000 -11.182 0.782 -0.419
DXQ OAX O O2 0.000 -11.505 3.368 -0.491
DXQ CAJ C CH2 0.000 -12.665 2.544 -0.623
DXQ HAJ H H 0.000 -12.773 1.923 0.269
DXQ HAJA H H 0.000 -12.556 1.902 -1.500
DXQ CAH C CH2 0.000 -13.903 3.427 -0.786
DXQ HAH H H 0.000 -13.791 4.048 -1.677
DXQ HAHA H H 0.000 -14.009 4.068 0.092
DXQ CAM C CH2 0.000 -15.145 2.546 -0.928
DXQ HAM H H 0.000 -15.254 1.925 -0.037
DXQ HAMA H H 0.000 -15.036 1.905 -1.806
DXQ NBF N NT 0.000 -16.333 3.394 -1.084
DXQ CAC C CH3 0.000 -16.592 4.167 0.138
DXQ HACB H H 0.000 -15.732 4.733 0.386
DXQ HACA H H 0.000 -17.410 4.820 -0.024
DXQ HAC H H 0.000 -16.820 3.505 0.933
DXQ CAB C CH3 0.000 -17.506 2.593 -1.459
DXQ HABB H H 0.000 -17.318 2.101 -2.377
DXQ HABA H H 0.000 -17.698 1.875 -0.705
DXQ HAB H H 0.000 -18.348 3.228 -1.565
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
DXQ CAE n/a NBH START
DXQ HAE CAE . .
DXQ HAEA CAE . .
DXQ HAEB CAE . .
DXQ NBH CAE CAQ .
DXQ CAP NBH HAP .
DXQ HAPA CAP . .
DXQ HAP CAP . .
DXQ CAQ NBH CAL .
DXQ HAQ CAQ . .
DXQ HAQA CAQ . .
DXQ CAL CAQ CBE .
DXQ HAL CAL . .
DXQ HALA CAL . .
DXQ CBE CAL NAV .
DXQ HBE CBE . .
DXQ CAK CBE HAK .
DXQ HAKA CAK . .
DXQ HAK CAK . .
DXQ NAV CBE C6 .
DXQ HNAV NAV . .
DXQ C6 NAV C5 .
DXQ N1 C6 . .
DXQ C5 C6 CAG .
DXQ C4 C5 N3 .
DXQ N3 C4 C2 .
DXQ C2 N3 NBI .
DXQ NBI C2 CAS .
DXQ CAO NBI CAI .
DXQ HAO CAO . .
DXQ HAOA CAO . .
DXQ CAI CAO HAI .
DXQ HAIA CAI . .
DXQ HAI CAI . .
DXQ CAS NBI CAR .
DXQ HAS CAS . .
DXQ HASA CAS . .
DXQ CAR CAS NBG .
DXQ HAR CAR . .
DXQ HARA CAR . .
DXQ NBG CAR CAD .
DXQ CAN NBG HAN .
DXQ HANA CAN . .
DXQ HAN CAN . .
DXQ CAD NBG HAD .
DXQ HADB CAD . .
DXQ HADA CAD . .
DXQ HAD CAD . .
DXQ CAG C5 CAY .
DXQ HAG CAG . .
DXQ CAY CAG CAZ .
DXQ OAW CAY CAA .
DXQ CAA OAW HAA .
DXQ HAAB CAA . .
DXQ HAAA CAA . .
DXQ HAA CAA . .
DXQ CAZ CAY OAX .
DXQ CAF CAZ HAF .
DXQ HAF CAF . .
DXQ OAX CAZ CAJ .
DXQ CAJ OAX CAH .
DXQ HAJ CAJ . .
DXQ HAJA CAJ . .
DXQ CAH CAJ CAM .
DXQ HAH CAH . .
DXQ HAHA CAH . .
DXQ CAM CAH NBF .
DXQ HAM CAM . .
DXQ HAMA CAM . .
DXQ NBF CAM CAB .
DXQ CAC NBF HAC .
DXQ HACB CAC . .
DXQ HACA CAC . .
DXQ HAC CAC . .
DXQ CAB NBF HAB .
DXQ HABB CAB . .
DXQ HABA CAB . .
DXQ HAB CAB . END
DXQ N1 C2 . ADD
DXQ C4 CAF . ADD
DXQ CAI CAN . ADD
DXQ CAK CAP . 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
DXQ N1 C2 double 1.350 0.020
DXQ N1 C6 single 1.350 0.020
DXQ C2 N3 single 1.350 0.020
DXQ NBI C2 single 1.405 0.020
DXQ N3 C4 double 1.350 0.020
DXQ C4 C5 single 1.490 0.020
DXQ C4 CAF single 1.390 0.020
DXQ C5 C6 double 1.490 0.020
DXQ CAG C5 single 1.390 0.020
DXQ C6 NAV single 1.350 0.020
DXQ CAA OAW single 1.426 0.020
DXQ CAB NBF single 1.469 0.020
DXQ CAC NBF single 1.469 0.020
DXQ CAD NBG single 1.469 0.020
DXQ NBH CAE single 1.469 0.020
DXQ CAF CAZ double 1.390 0.020
DXQ CAY CAG double 1.390 0.020
DXQ CAH CAJ single 1.524 0.020
DXQ CAM CAH single 1.524 0.020
DXQ CAI CAN single 1.524 0.020
DXQ CAI CAO single 1.524 0.020
DXQ CAJ OAX single 1.426 0.020
DXQ CAK CAP single 1.524 0.020
DXQ CAK CBE single 1.524 0.020
DXQ CAL CAQ single 1.524 0.020
DXQ CBE CAL single 1.524 0.020
DXQ NBF CAM single 1.469 0.020
DXQ CAN NBG single 1.469 0.020
DXQ CAO NBI single 1.469 0.020
DXQ CAP NBH single 1.469 0.020
DXQ CAQ NBH single 1.469 0.020
DXQ CAR CAS single 1.524 0.020
DXQ NBG CAR single 1.469 0.020
DXQ CAS NBI single 1.469 0.020
DXQ NAV CBE single 1.450 0.020
DXQ OAW CAY single 1.370 0.020
DXQ OAX CAZ single 1.370 0.020
DXQ CAZ CAY single 1.487 0.020
DXQ HAA CAA single 1.059 0.020
DXQ HAAA CAA single 1.059 0.020
DXQ HAAB CAA single 1.059 0.020
DXQ HAB CAB single 1.059 0.020
DXQ HABA CAB single 1.059 0.020
DXQ HABB CAB single 1.059 0.020
DXQ HAC CAC single 1.059 0.020
DXQ HACA CAC single 1.059 0.020
DXQ HACB CAC single 1.059 0.020
DXQ HAD CAD single 1.059 0.020
DXQ HADA CAD single 1.059 0.020
DXQ HADB CAD single 1.059 0.020
DXQ HAE CAE single 1.059 0.020
DXQ HAEA CAE single 1.059 0.020
DXQ HAEB CAE single 1.059 0.020
DXQ HAF CAF single 1.083 0.020
DXQ HAG CAG single 1.083 0.020
DXQ HAH CAH single 1.092 0.020
DXQ HAHA CAH single 1.092 0.020
DXQ HAI CAI single 1.092 0.020
DXQ HAIA CAI single 1.092 0.020
DXQ HAJ CAJ single 1.092 0.020
DXQ HAJA CAJ single 1.092 0.020
DXQ HAK CAK single 1.092 0.020
DXQ HAKA CAK single 1.092 0.020
DXQ HAL CAL single 1.092 0.020
DXQ HALA CAL single 1.092 0.020
DXQ HAM CAM single 1.092 0.020
DXQ HAMA CAM single 1.092 0.020
DXQ HAN CAN single 1.092 0.020
DXQ HANA CAN single 1.092 0.020
DXQ HAO CAO single 1.092 0.020
DXQ HAOA CAO single 1.092 0.020
DXQ HAP CAP single 1.092 0.020
DXQ HAPA CAP single 1.092 0.020
DXQ HAQ CAQ single 1.092 0.020
DXQ HAQA CAQ single 1.092 0.020
DXQ HAR CAR single 1.092 0.020
DXQ HARA CAR single 1.092 0.020
DXQ HAS CAS single 1.092 0.020
DXQ HASA CAS single 1.092 0.020
DXQ HNAV NAV single 1.010 0.020
DXQ HBE CBE single 1.099 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
DXQ HAE CAE HAEA 109.470 3.000
DXQ HAE CAE HAEB 109.470 3.000
DXQ HAEA CAE HAEB 109.470 3.000
DXQ HAE CAE NBH 109.470 3.000
DXQ HAEA CAE NBH 109.470 3.000
DXQ HAEB CAE NBH 109.470 3.000
DXQ CAE NBH CAP 109.470 3.000
DXQ CAE NBH CAQ 109.470 3.000
DXQ CAP NBH CAQ 109.470 3.000
DXQ NBH CAP HAPA 109.470 3.000
DXQ NBH CAP HAP 109.470 3.000
DXQ NBH CAP CAK 109.470 3.000
DXQ HAPA CAP HAP 107.900 3.000
DXQ HAPA CAP CAK 109.470 3.000
DXQ HAP CAP CAK 109.470 3.000
DXQ NBH CAQ HAQ 109.470 3.000
DXQ NBH CAQ HAQA 109.470 3.000
DXQ NBH CAQ CAL 109.470 3.000
DXQ HAQ CAQ HAQA 107.900 3.000
DXQ HAQ CAQ CAL 109.470 3.000
DXQ HAQA CAQ CAL 109.470 3.000
DXQ CAQ CAL HAL 109.470 3.000
DXQ CAQ CAL HALA 109.470 3.000
DXQ CAQ CAL CBE 111.000 3.000
DXQ HAL CAL HALA 107.900 3.000
DXQ HAL CAL CBE 109.470 3.000
DXQ HALA CAL CBE 109.470 3.000
DXQ CAL CBE HBE 108.340 3.000
DXQ CAL CBE CAK 109.470 3.000
DXQ CAL CBE NAV 110.000 3.000
DXQ HBE CBE CAK 108.340 3.000
DXQ HBE CBE NAV 108.550 3.000
DXQ CAK CBE NAV 110.000 3.000
DXQ CBE CAK HAKA 109.470 3.000
DXQ CBE CAK HAK 109.470 3.000
DXQ CBE CAK CAP 111.000 3.000
DXQ HAKA CAK HAK 107.900 3.000
DXQ HAKA CAK CAP 109.470 3.000
DXQ HAK CAK CAP 109.470 3.000
DXQ CBE NAV HNAV 118.500 3.000
DXQ CBE NAV C6 120.000 3.000
DXQ HNAV NAV C6 120.000 3.000
DXQ NAV C6 N1 120.000 3.000
DXQ NAV C6 C5 120.000 3.000
DXQ N1 C6 C5 120.000 3.000
DXQ C6 N1 C2 120.000 3.000
DXQ C6 C5 C4 120.000 3.000
DXQ C6 C5 CAG 120.000 3.000
DXQ C4 C5 CAG 120.000 3.000
DXQ C5 C4 N3 120.000 3.000
DXQ C5 C4 CAF 120.000 3.000
DXQ N3 C4 CAF 120.000 3.000
DXQ C4 N3 C2 120.000 3.000
DXQ N3 C2 NBI 120.000 3.000
DXQ N3 C2 N1 120.000 3.000
DXQ NBI C2 N1 120.000 3.000
DXQ C2 NBI CAO 109.500 3.000
DXQ C2 NBI CAS 109.500 3.000
DXQ CAO NBI CAS 109.470 3.000
DXQ NBI CAO HAO 109.470 3.000
DXQ NBI CAO HAOA 109.470 3.000
DXQ NBI CAO CAI 109.470 3.000
DXQ HAO CAO HAOA 107.900 3.000
DXQ HAO CAO CAI 109.470 3.000
DXQ HAOA CAO CAI 109.470 3.000
DXQ CAO CAI HAIA 109.470 3.000
DXQ CAO CAI HAI 109.470 3.000
DXQ CAO CAI CAN 111.000 3.000
DXQ HAIA CAI HAI 107.900 3.000
DXQ HAIA CAI CAN 109.470 3.000
DXQ HAI CAI CAN 109.470 3.000
DXQ NBI CAS HAS 109.470 3.000
DXQ NBI CAS HASA 109.470 3.000
DXQ NBI CAS CAR 109.470 3.000
DXQ HAS CAS HASA 107.900 3.000
DXQ HAS CAS CAR 109.470 3.000
DXQ HASA CAS CAR 109.470 3.000
DXQ CAS CAR HAR 109.470 3.000
DXQ CAS CAR HARA 109.470 3.000
DXQ CAS CAR NBG 109.470 3.000
DXQ HAR CAR HARA 107.900 3.000
DXQ HAR CAR NBG 109.470 3.000
DXQ HARA CAR NBG 109.470 3.000
DXQ CAR NBG CAN 109.470 3.000
DXQ CAR NBG CAD 109.470 3.000
DXQ CAN NBG CAD 109.470 3.000
DXQ NBG CAN HANA 109.470 3.000
DXQ NBG CAN HAN 109.470 3.000
DXQ NBG CAN CAI 109.470 3.000
DXQ HANA CAN HAN 107.900 3.000
DXQ HANA CAN CAI 109.470 3.000
DXQ HAN CAN CAI 109.470 3.000
DXQ NBG CAD HADB 109.470 3.000
DXQ NBG CAD HADA 109.470 3.000
DXQ NBG CAD HAD 109.470 3.000
DXQ HADB CAD HADA 109.470 3.000
DXQ HADB CAD HAD 109.470 3.000
DXQ HADA CAD HAD 109.470 3.000
DXQ C5 CAG HAG 120.000 3.000
DXQ C5 CAG CAY 120.000 3.000
DXQ HAG CAG CAY 120.000 3.000
DXQ CAG CAY OAW 120.000 3.000
DXQ CAG CAY CAZ 120.000 3.000
DXQ OAW CAY CAZ 120.000 3.000
DXQ CAY OAW CAA 120.000 3.000
DXQ OAW CAA HAAB 109.470 3.000
DXQ OAW CAA HAAA 109.470 3.000
DXQ OAW CAA HAA 109.470 3.000
DXQ HAAB CAA HAAA 109.470 3.000
DXQ HAAB CAA HAA 109.470 3.000
DXQ HAAA CAA HAA 109.470 3.000
DXQ CAY CAZ CAF 120.000 3.000
DXQ CAY CAZ OAX 120.000 3.000
DXQ CAF CAZ OAX 120.000 3.000
DXQ CAZ CAF HAF 120.000 3.000
DXQ CAZ CAF C4 120.000 3.000
DXQ HAF CAF C4 120.000 3.000
DXQ CAZ OAX CAJ 120.000 3.000
DXQ OAX CAJ HAJ 109.470 3.000
DXQ OAX CAJ HAJA 109.470 3.000
DXQ OAX CAJ CAH 109.470 3.000
DXQ HAJ CAJ HAJA 107.900 3.000
DXQ HAJ CAJ CAH 109.470 3.000
DXQ HAJA CAJ CAH 109.470 3.000
DXQ CAJ CAH HAH 109.470 3.000
DXQ CAJ CAH HAHA 109.470 3.000
DXQ CAJ CAH CAM 111.000 3.000
DXQ HAH CAH HAHA 107.900 3.000
DXQ HAH CAH CAM 109.470 3.000
DXQ HAHA CAH CAM 109.470 3.000
DXQ CAH CAM HAM 109.470 3.000
DXQ CAH CAM HAMA 109.470 3.000
DXQ CAH CAM NBF 109.470 3.000
DXQ HAM CAM HAMA 107.900 3.000
DXQ HAM CAM NBF 109.470 3.000
DXQ HAMA CAM NBF 109.470 3.000
DXQ CAM NBF CAC 109.470 3.000
DXQ CAM NBF CAB 109.470 3.000
DXQ CAC NBF CAB 109.470 3.000
DXQ NBF CAC HACB 109.470 3.000
DXQ NBF CAC HACA 109.470 3.000
DXQ NBF CAC HAC 109.470 3.000
DXQ HACB CAC HACA 109.470 3.000
DXQ HACB CAC HAC 109.470 3.000
DXQ HACA CAC HAC 109.470 3.000
DXQ NBF CAB HABB 109.470 3.000
DXQ NBF CAB HABA 109.470 3.000
DXQ NBF CAB HAB 109.470 3.000
DXQ HABB CAB HABA 109.470 3.000
DXQ HABB CAB HAB 109.470 3.000
DXQ HABA CAB HAB 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
DXQ var_1 HAEB CAE NBH CAQ 175.798 20.000 1
DXQ var_2 CAE NBH CAP CAK 180.000 20.000 1
DXQ var_3 CAE NBH CAQ CAL 180.000 20.000 1
DXQ var_4 NBH CAQ CAL CBE -60.000 20.000 3
DXQ var_5 CAQ CAL CBE NAV 180.000 20.000 3
DXQ var_6 CAL CBE CAK CAP -60.000 20.000 3
DXQ var_7 CBE CAK CAP NBH 60.000 20.000 3
DXQ var_8 CAL CBE NAV C6 85.304 20.000 3
DXQ var_9 CBE NAV C6 C5 179.986 20.000 1
DXQ CONST_1 NAV C6 N1 C2 180.000 0.000 0
DXQ CONST_2 C6 N1 C2 N3 0.000 0.000 0
DXQ CONST_3 NAV C6 C5 CAG 0.000 0.000 0
DXQ CONST_4 C6 C5 C4 N3 0.000 0.000 0
DXQ CONST_5 C5 C4 CAF CAZ 0.000 0.000 0
DXQ CONST_6 C5 C4 N3 C2 0.000 0.000 0
DXQ CONST_7 C4 N3 C2 NBI 180.000 0.000 0
DXQ var_10 N3 C2 NBI CAS -122.655 20.000 1
DXQ var_11 C2 NBI CAO CAI 156.478 20.000 1
DXQ var_12 NBI CAO CAI CAN 60.851 20.000 3
DXQ var_13 CAO CAI CAN NBG -78.576 20.000 3
DXQ var_14 C2 NBI CAS CAR -142.891 20.000 1
DXQ var_15 NBI CAS CAR NBG -41.620 20.000 3
DXQ var_16 CAS CAR NBG CAD -168.352 20.000 1
DXQ var_17 CAR NBG CAN CAI 93.370 20.000 1
DXQ var_18 CAR NBG CAD HAD -171.705 20.000 1
DXQ CONST_8 C6 C5 CAG CAY 180.000 0.000 0
DXQ CONST_9 C5 CAG CAY CAZ 0.000 0.000 0
DXQ var_19 CAG CAY OAW CAA 0.075 20.000 1
DXQ var_20 CAY OAW CAA HAA 179.962 20.000 1
DXQ CONST_10 CAG CAY CAZ OAX 180.000 0.000 0
DXQ CONST_11 CAY CAZ CAF C4 0.000 0.000 0
DXQ var_21 CAY CAZ OAX CAJ -179.869 20.000 1
DXQ var_22 CAZ OAX CAJ CAH -179.960 20.000 1
DXQ var_23 OAX CAJ CAH CAM 179.970 20.000 3
DXQ var_24 CAJ CAH CAM NBF 179.989 20.000 3
DXQ var_25 CAH CAM NBF CAB 170.002 20.000 1
DXQ var_26 CAM NBF CAC HAC -63.992 20.000 1
DXQ var_27 CAM NBF CAB HAB 179.997 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
DXQ chir_01 CBE CAK CAL NAV positiv
DXQ chir_02 NBF CAB CAC CAM negativ
DXQ chir_03 NBG CAD CAN CAR negativ
DXQ chir_04 NBH CAE CAP CAQ positiv
DXQ chir_05 NBI C2 CAO CAS 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
DXQ plan-1 N1 0.020
DXQ plan-1 C2 0.020
DXQ plan-1 C6 0.020
DXQ plan-1 N3 0.020
DXQ plan-1 NBI 0.020
DXQ plan-1 C4 0.020
DXQ plan-1 C5 0.020
DXQ plan-1 CAF 0.020
DXQ plan-1 CAG 0.020
DXQ plan-1 CAY 0.020
DXQ plan-1 CAZ 0.020
DXQ plan-1 NAV 0.020
DXQ plan-1 HAF 0.020
DXQ plan-1 HAG 0.020
DXQ plan-1 OAW 0.020
DXQ plan-1 OAX 0.020
DXQ plan-1 HNAV 0.020
DXQ plan-2 NAV 0.020
DXQ plan-2 C6 0.020
DXQ plan-2 CBE 0.020
DXQ plan-2 HNAV 0.020
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