# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:02:08 2021
#   Inital geometry file: a 124 line input string
#   Ligand name: (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QA1  QA1  (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol  ligand  52  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QA1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QA1  CAD  C  CH1   0  -0.195  10.8436  32.0959  -5.5717
 QA1  CAE  C  CT    0  -0.117  11.5150  33.3563  -6.1224
 QA1  CAF  C  CH1   0  -0.241  11.6921  30.8446  -5.7280
 QA1  CAG  C  CH1   0  -0.179  13.0332  31.0641  -5.0053
 QA1  CAH  C  CR6   0  -0.169  13.9903  29.8379  -5.0749
 QA1  CAI  C  CH2   0  -0.417  12.8034  33.5948  -5.3458
 QA1  CAJ  C  CT    0   0.171  10.3708  34.3922  -5.9222
 QA1  CAK  C  CH2   0  -0.459  13.7226  32.3722  -5.4254
 QA1  CAL  C  CH2   0  -0.443   9.4425  32.1146  -6.1912
 QA1  CAM  C  CH2   0  -0.415  10.9920  29.6268  -5.1436
 QA1  CAN  C  CH2   0  -0.476   9.1227  33.6098  -6.4012
 QA1  CAO  C  CR6   0   0.217  13.2300  28.5575  -4.7155
 QA1  CAP  C  CH3   0  -0.671  11.8151  33.2561  -7.6226
 QA1  CAQ  C  CH2   0  -0.511  11.8573  28.3852  -5.2900
 QA1  CAR  C  C     0  -0.504  15.1802  30.1130  -4.1172
 QA1  CAS  C  CH3   0  -0.653  14.5396  29.6072  -6.4942
 QA1  CAT  C  CSP   0   0.341  10.2175  34.7469  -4.5001
 QA1  CAU  C  CR16  0  -0.416  13.8022  27.5426  -4.0458
 QA1  CAV  C  CR56  0  -0.124  15.8625  28.8579  -3.7094
 QA1  CAW  C  CR56  0   0.439  15.1709  27.6955  -3.6425
 QA1  CAX  C  CR15  0  -0.110  17.1416  28.4899  -3.2449
 QA1  CAY  C  CSP1  0  -0.621  10.0775  35.0742  -3.3513
 QA1  NAC  N  N     0  -0.175  17.1985  27.2226  -2.9369
 QA1  OAA  O  OH1   0  -0.661  10.4999  35.5745  -6.6754
 QA1  OAB  O  O     0  -0.354  15.9497  26.7151  -3.1868
 QA1  HAD  H  HCH1  0   0.227  10.7281  32.2485  -4.4891
 QA1  HAF  H  HCH1  0   0.219  11.8668  30.6612  -6.7963
 QA1  HAG  H  HCH1  0   0.218  12.7744  31.1768  -3.9412
 QA1  HAI  H  HCH2  0   0.227  13.3375  34.4744  -5.7197
 QA1  HAJ  H  HCH2  0   0.230  12.5663  33.7939  -4.2966
 QA1  HAL  H  HCH2  0   0.226  14.1227  32.2830  -6.4374
 QA1  HAK  H  HCH2  0   0.250  14.5833  32.5586  -4.7809
 QA1  HAN  H  HCH2  0   0.241   8.7073  31.6256  -5.5523
 QA1  HAM  H  HCH2  0   0.229   9.4338  31.5788  -7.1435
 QA1  HAO  H  HCH2  0   0.218  10.7727  29.8072  -4.0852
 QA1  HAP  H  HCH2  0   0.242  10.0334  29.4547  -5.6385
 QA1  HAR  H  HCH2  0   0.253   8.9615  33.8350  -7.4565
 QA1  HAQ  H  HCH2  0   0.253   8.2252  33.9275  -5.8712
 QA1  HAS  H  HCH3  0   0.236  12.5136  32.4492  -7.8379
 QA1  HAT  H  HCH3  0   0.238  10.9253  33.0755  -8.2256
 QA1  HAU  H  HCH3  0   0.234  12.2737  34.1761  -7.9853
 QA1  HAV  H  HCH2  0   0.254  11.3762  27.5148  -4.8393
 QA1  HAW  H  HCH2  0   0.248  11.9570  28.1588  -6.3582
 QA1  HAX  H  H     0   0.258  15.8787  30.7996  -4.5972
 QA1  HAY  H  H     0   0.254  14.8138  30.6247  -3.2186
 QA1  HA1  H  HCH3  0   0.242  15.1837  28.7264  -6.5165
 QA1  HAZ  H  HCH3  0   0.237  13.7443  29.4561  -7.2249
 QA1  HA0  H  HCH3  0   0.237  15.1372  30.4563  -6.8271
 QA1  HA2  H  HCR6  0   0.263  13.2724  26.6161  -3.8598
 QA1  HA3  H  HCR5  0   0.283  18.0240  29.1020  -3.1233
 QA1  HA4  H  H     0   0.282   9.9693  35.3603  -2.3300
 QA1  HAA  H  HOH1  0   0.448  11.2874  36.0447  -6.3799

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
_chem_comp_bond.value_dist_neutron
 QA1  CAP  CAE  single    1.533  0.020  1.533
 QA1  OAA  CAJ  single    1.408  0.020  1.408
 QA1  CAS  CAH  single    1.539  0.020  1.539
 QA1  CAN  CAL  single    1.543  0.020  1.543
 QA1  CAN  CAJ  single    1.549  0.020  1.549
 QA1  CAL  CAD  single    1.532  0.020  1.532
 QA1  CAE  CAJ  single    1.556  0.020  1.556
 QA1  CAE  CAD  single    1.531  0.020  1.531
 QA1  CAE  CAI  single    1.523  0.020  1.523
 QA1  CAF  CAD  single    1.520  0.020  1.520
 QA1  CAF  CAM  single    1.521  0.020  1.521
 QA1  CAF  CAG  single    1.539  0.020  1.539
 QA1  CAJ  CAT  single    1.474  0.020  1.474
 QA1  CAK  CAI  single    1.532  0.020  1.532
 QA1  CAK  CAG  single    1.537  0.020  1.537
 QA1  CAM  CAQ  single    1.521  0.020  1.521
 QA1  CAQ  CAO  single    1.498  0.020  1.498
 QA1  CAH  CAG  single    1.557  0.020  1.557
 QA1  CAH  CAO  single    1.532  0.020  1.532
 QA1  CAH  CAR  single    1.552  0.020  1.552
 QA1  CAO  CAU  double    1.344  0.020  1.344
 QA1  CAT  CAY  triple    1.203  0.020  1.203
 QA1  CAR  CAV  single    1.486  0.020  1.486
 QA1  CAU  CAW  single    1.435  0.020  1.435
 QA1  CAV  CAW  aromatic  1.354  0.020  1.354
 QA1  CAV  CAX  aromatic  1.410  0.020  1.410
 QA1  CAW  OAB  aromatic  1.332  0.020  1.332
 QA1  CAX  NAC  aromatic  1.305  0.020  1.305
 QA1  OAB  NAC  aromatic  1.371  0.020  1.371
 QA1  CAD  HAD  single    0.939  0.020  1.096
 QA1  CAF  HAF  single    0.939  0.020  1.096
 QA1  CAG  HAG  single    0.939  0.020  1.096
 QA1  CAI  HAI  single    0.939  0.020  1.096
 QA1  CAI  HAJ  single    0.939  0.020  1.096
 QA1  CAK  HAL  single    0.939  0.020  1.096
 QA1  CAK  HAK  single    0.939  0.020  1.096
 QA1  CAL  HAN  single    0.939  0.020  1.096
 QA1  CAL  HAM  single    0.939  0.020  1.096
 QA1  CAM  HAO  single    0.939  0.020  1.096
 QA1  CAM  HAP  single    0.939  0.020  1.096
 QA1  CAN  HAR  single    0.939  0.020  1.096
 QA1  CAN  HAQ  single    0.939  0.020  1.096
 QA1  CAP  HAS  single    0.939  0.020  1.096
 QA1  CAP  HAT  single    0.939  0.020  1.096
 QA1  CAP  HAU  single    0.939  0.020  1.096
 QA1  CAQ  HAV  single    0.939  0.020  1.096
 QA1  CAQ  HAW  single    0.939  0.020  1.096
 QA1  CAR  HAX  single    0.939  0.020  1.096
 QA1  CAR  HAY  single    0.939  0.020  1.096
 QA1  CAS  HA1  single    0.939  0.020  1.096
 QA1  CAS  HAZ  single    0.939  0.020  1.096
 QA1  CAS  HA0  single    0.939  0.020  1.096
 QA1  CAU  HA2  single    0.930  0.020  1.086
 QA1  CAX  HA3  single    0.929  0.020  1.085
 QA1  CAY  HA4  single    0.913  0.020  1.066
 QA1  OAA  HAA  single    0.832  0.020  0.971

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
 QA1  HAD  CAD  CAL  107.48  3.000
 QA1  HAD  CAD  CAF  105.91  3.000
 QA1  CAL  CAD  CAF  118.62  3.000
 QA1  HAD  CAD  CAE  106.62  3.000
 QA1  CAF  CAD  CAE  113.33  3.000
 QA1  CAL  CAD  CAE  104.22  3.000
 QA1  CAP  CAE  CAJ  108.25  3.000
 QA1  CAJ  CAE  CAI  116.88  3.000
 QA1  CAP  CAE  CAI  110.09  3.000
 QA1  CAI  CAE  CAD  108.46  3.000
 QA1  CAJ  CAE  CAD  100.33  3.000
 QA1  CAP  CAE  CAD  112.59  3.000
 QA1  HAF  CAF  CAM  108.26  3.000
 QA1  HAF  CAF  CAG  110.00  3.000
 QA1  CAM  CAF  CAG  109.55  3.000
 QA1  HAF  CAF  CAD  109.06  3.000
 QA1  CAG  CAF  CAD  108.71  3.000
 QA1  CAM  CAF  CAD  111.26  3.000
 QA1  HAG  CAG  CAK  106.40  3.000
 QA1  HAG  CAG  CAH  105.57  3.000
 QA1  CAK  CAG  CAH  112.47  3.000
 QA1  HAG  CAG  CAF  105.28  3.000
 QA1  CAH  CAG  CAF  113.72  3.000
 QA1  CAK  CAG  CAF  112.57  3.000
 QA1  CAS  CAH  CAR  108.78  3.000
 QA1  CAR  CAH  CAO  112.57  3.000
 QA1  CAS  CAH  CAO  105.56  3.000
 QA1  CAR  CAH  CAG  107.70  3.000
 QA1  CAO  CAH  CAG  110.04  3.000
 QA1  CAS  CAH  CAG  112.24  3.000
 QA1  HAJ  CAI  HAI  106.68  3.000
 QA1  HAJ  CAI  CAK  108.98  3.000
 QA1  HAI  CAI  CAK  109.32  3.000
 QA1  HAJ  CAI  CAE  109.52  3.000
 QA1  HAI  CAI  CAE  111.37  3.000
 QA1  CAK  CAI  CAE  110.86  3.000
 QA1  OAA  CAJ  CAT  108.89  3.000
 QA1  CAT  CAJ  CAN  109.64  3.000
 QA1  OAA  CAJ  CAN  109.43  3.000
 QA1  CAT  CAJ  CAE  111.15  3.000
 QA1  CAN  CAJ  CAE  102.50  3.000
 QA1  OAA  CAJ  CAE  115.01  3.000
 QA1  HAK  CAK  HAL  105.81  3.000
 QA1  HAK  CAK  CAI  107.83  3.000
 QA1  HAL  CAK  CAI  109.47  3.000
 QA1  HAK  CAK  CAG  109.73  3.000
 QA1  HAL  CAK  CAG  110.37  3.000
 QA1  CAI  CAK  CAG  113.32  3.000
 QA1  HAM  CAL  HAN  106.59  3.000
 QA1  HAM  CAL  CAN  110.78  3.000
 QA1  HAN  CAL  CAN  112.01  3.000
 QA1  HAM  CAL  CAD  110.71  3.000
 QA1  HAN  CAL  CAD  111.99  3.000
 QA1  CAN  CAL  CAD  104.85  3.000
 QA1  HAP  CAM  HAO  106.74  3.000
 QA1  HAP  CAM  CAQ  109.09  3.000
 QA1  HAO  CAM  CAQ  109.96  3.000
 QA1  HAP  CAM  CAF  110.84  3.000
 QA1  HAO  CAM  CAF  109.35  3.000
 QA1  CAQ  CAM  CAF  110.78  3.000
 QA1  HAQ  CAN  HAR  106.77  3.000
 QA1  HAQ  CAN  CAL  112.76  3.000
 QA1  HAR  CAN  CAL  111.23  3.000
 QA1  HAQ  CAN  CAJ  111.47  3.000
 QA1  HAR  CAN  CAJ  108.30  3.000
 QA1  CAL  CAN  CAJ  106.28  3.000
 QA1  CAU  CAO  CAQ  119.63  3.000
 QA1  CAU  CAO  CAH  122.47  3.000
 QA1  CAQ  CAO  CAH  117.45  3.000
 QA1  HAU  CAP  HAT  107.41  3.000
 QA1  HAU  CAP  HAS  106.85  3.000
 QA1  HAT  CAP  HAS  106.95  3.000
 QA1  HAU  CAP  CAE  110.66  3.000
 QA1  HAT  CAP  CAE  113.10  3.000
 QA1  HAS  CAP  CAE  111.56  3.000
 QA1  HAW  CAQ  HAV  106.12  3.000
 QA1  HAW  CAQ  CAO  108.31  3.000
 QA1  HAV  CAQ  CAO  109.71  3.000
 QA1  HAW  CAQ  CAM  108.31  3.000
 QA1  HAV  CAQ  CAM  111.13  3.000
 QA1  CAO  CAQ  CAM  112.99  3.000
 QA1  HAY  CAR  HAX  106.30  3.000
 QA1  HAY  CAR  CAV  108.82  3.000
 QA1  HAX  CAR  CAV  111.01  3.000
 QA1  HAY  CAR  CAH  109.40  3.000
 QA1  HAX  CAR  CAH  109.33  3.000
 QA1  CAV  CAR  CAH  111.83  3.000
 QA1  HA0  CAS  HAZ  107.64  3.000
 QA1  HA0  CAS  HA1  107.38  3.000
 QA1  HAZ  CAS  HA1  107.75  3.000
 QA1  HA0  CAS  CAH  111.13  3.000
 QA1  HAZ  CAS  CAH  112.23  3.000
 QA1  HA1  CAS  CAH  110.51  3.000
 QA1  CAY  CAT  CAJ  180.00  3.000
 QA1  HA2  CAU  CAW  120.61  3.000
 QA1  HA2  CAU  CAO  121.55  3.000
 QA1  CAW  CAU  CAO  117.76  3.000
 QA1  CAX  CAV  CAW  102.89  3.000
 QA1  CAX  CAV  CAR  136.70  3.000
 QA1  CAW  CAV  CAR  120.27  3.000
 QA1  OAB  CAW  CAV  110.49  3.000
 QA1  OAB  CAW  CAU  125.12  3.000
 QA1  CAV  CAW  CAU  124.37  3.000
 QA1  HA3  CAX  NAC  119.19  3.000
 QA1  HA3  CAX  CAV  129.05  3.000
 QA1  NAC  CAX  CAV  111.76  3.000
 QA1  HA4  CAY  CAT  180.00  3.000
 QA1  OAB  NAC  CAX  106.06  3.000
 QA1  HAA  OAA  CAJ  108.70  3.000
 QA1  NAC  OAB  CAW  108.81  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
 QA1  CONST_01  NAC  OAB  CAW  CAV    0.00   0.0  0
 QA1  CONST_02  OAB  NAC  CAX  CAV    0.00   0.0  0
 QA1  CONST_03  NAC  CAX  CAV  CAW    0.00   0.0  0
 QA1  CONST_04  CAX  NAC  OAB  CAW    0.00   0.0  0
 QA1  CONST_05  OAB  CAW  CAV  CAX    0.00   0.0  0
 QA1  CONST_06  HA3  CAX  CAV  CAR    0.00   0.0  0
 QA1  Var_01    CAW  CAU  CAO  CAH    1.08   0.0  0
 QA1  Var_02    CAJ  CAN  CAL  CAD    1.27  30.0  1
 QA1  Var_03    CAG  CAK  CAI  CAE  -53.18  30.0  1
 QA1  Var_04    CAO  CAQ  CAM  CAF   54.08  30.0  1
 QA1  Var_05    CAM  CAQ  CAO  CAH  -46.96  30.0  1
 QA1  Var_06    CAW  CAV  CAR  CAH  -29.08  30.0  1
 QA1  Var_07    CAV  CAW  CAU  CAO   10.41  30.0  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
 QA1  chir_01  CAD  CAL  CAE  CAF  positiv
 QA1  chir_02  CAE  CAJ  CAD  CAI  positiv
 QA1  chir_03  CAF  CAD  CAM  CAG  positiv
 QA1  chir_04  CAG  CAH  CAK  CAF  negativ
 QA1  chir_05  CAH  CAO  CAG  CAR  negativ
 QA1  chir_06  CAJ  CAT  CAE  CAN  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
 QA1  plan-1  CAH  0.020
 QA1  plan-1  CAO  0.020
 QA1  plan-1  CAQ  0.020
 QA1  plan-1  CAU  0.020
 QA1  plan-1  CAW  0.020
 QA1  plan-1  HA2  0.020
 QA1  plan-2  CAR  0.020
 QA1  plan-2  CAU  0.020
 QA1  plan-2  CAV  0.020
 QA1  plan-2  CAW  0.020
 QA1  plan-2  CAX  0.020
 QA1  plan-2  NAC  0.020
 QA1  plan-2  OAB  0.020
 QA1  plan-2  HA3  0.020

