# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 01:45:01 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (9beta)-17-hydroxypregn-4-ene-3,20-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 3QZ  3QZ  (9beta)-17-hydroxypregn-4-ene-3,20-dione  ligand  54  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3QZ
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
 3QZ  CAA   C  CH3   0  -0.763   4.8697   2.0216  -0.6546
 3QZ  CAB   C  CH3   0  -0.671  -2.3945   0.6175   1.9961
 3QZ  CAC   C  CH3   0  -0.684   2.3596   0.2034   1.7031
 3QZ  OAD   O  O     0  -0.398   5.3649   0.2337   0.8202
 3QZ  OAF   O  OH1   0  -0.673   3.2436   0.1732  -1.9241
 3QZ  CAG   C  CR16  0  -0.463  -4.3067  -0.8654  -0.3987
 3QZ  CAH   C  CH2   0  -0.512  -2.3795  -2.1374   0.4493
 3QZ  CAI   C  C     0  -0.575  -4.5243   1.6194  -0.1099
 3QZ  CAJ   C  CH2   0  -0.416  -0.9618  -2.1807  -0.1072
 3QZ  CAK   C  CH2   0  -0.449  -0.0259   1.5516   0.3581
 3QZ  CAL   C  CH2   0  -0.451   2.1354  -2.1849  -0.0605
 3QZ  CAM   C  C     0  -0.446  -3.0094   1.6159  -0.2362
 3QZ  CAN   C  CH2   0  -0.416   1.3994   1.5122  -0.2016
 3QZ  CAO   C  CH2   0  -0.467   3.5597  -1.6542  -0.3335
 3QZ  CAP   C  C     0   0.377   4.6310   0.6675  -0.0397
 3QZ  CAQ   C  CR6   0   0.405  -5.1181   0.3310  -0.6050
 3QZ  CAR   C  CR6   0   0.259  -3.0705  -0.8494   0.1295
 3QZ  CAS   C  CH1   0  -0.245  -0.1552  -0.9778   0.3597
 3QZ  CAT   C  CH1   0  -0.180  -0.8644   0.3294  -0.0334
 3QZ  CAU   C  CH1   0  -0.177   1.2341  -0.9699  -0.2603
 3QZ  CAV   C  CR6   0  -0.148  -2.3335   0.4305   0.4690
 3QZ  CAW   C  CT    0  -0.077   2.1053   0.2155   0.1905
 3QZ  CAX   C  CT    0   0.155   3.4318  -0.1304  -0.5582
 3QZ  HAA   H  HCH3  0   0.253   5.5518   2.6005  -0.0351
 3QZ  HAAA  H  HCH3  0   0.269   5.3198   1.9045  -1.6424
 3QZ  HAAB  H  HCH3  0   0.261   3.9451   2.5782  -0.7978
 3QZ  HAB   H  HCH3  0   0.242  -3.4162   0.5234   2.3653
 3QZ  HABA  H  HCH3  0   0.240  -1.7857  -0.1183   2.5213
 3QZ  HABB  H  HCH3  0   0.242  -2.0330   1.6065   2.2766
 3QZ  HAC   H  HCH3  0   0.242   1.4303   0.2241   2.2698
 3QZ  HACA  H  HCH3  0   0.243   2.9128  -0.6738   2.0384
 3QZ  HACB  H  HCH3  0   0.234   2.9273   1.0840   2.0098
 3QZ  HOAF  H  HOH1  0   0.450   3.8990  -0.3064  -2.4412
 3QZ  HAG   H  HCR6  0   0.247  -4.7750  -1.8152  -0.6383
 3QZ  HAH   H  HCH2  0   0.255  -2.9681  -2.9805   0.0839
 3QZ  HAHA  H  HCH2  0   0.252  -2.3328  -2.2425   1.5399
 3QZ  HAI   H  H     0   0.267  -4.8249   1.7384   0.9376
 3QZ  HAIA  H  H     0   0.267  -4.9605   2.4601  -0.6520
 3QZ  HAJ   H  HCH2  0   0.245  -0.4832  -3.1094   0.2115
 3QZ  HAJA  H  HCH2  0   0.219  -0.9945  -2.2022  -1.2022
 3QZ  HAK   H  HCH2  0   0.227   0.0102   1.6445   1.4463
 3QZ  HAKA  H  HCH2  0   0.244  -0.5014   2.4659  -0.0023
 3QZ  HAL   H  HCH2  0   0.239   1.8699  -3.0095  -0.7225
 3QZ  HALA  H  HCH2  0   0.225   2.0562  -2.5633   0.9618
 3QZ  HAM   H  H     0   0.238  -2.7451   1.5877  -1.2983
 3QZ  HAMA  H  H     0   0.248  -2.6190   2.5565   0.1536
 3QZ  HAN   H  HCH2  0   0.230   1.3551   1.6032  -1.2893
 3QZ  HANA  H  HCH2  0   0.227   1.9411   2.3872   0.1692
 3QZ  HAO   H  HCH2  0   0.247   4.2259  -1.8720   0.4993
 3QZ  HAOA  H  HCH2  0   0.247   4.0099  -2.1250  -1.2108
 3QZ  HAS   H  HCH1  0   0.216  -0.0702  -1.0374   1.4526
 3QZ  HAT   H  HCH1  0   0.216  -0.9236   0.3193  -1.1326
 3QZ  HAU   H  HCH1  0   0.225   1.0785  -0.8497  -1.3396
 3QZ  OAE   O  O     0  -0.442  -6.2316   0.2702  -1.0995

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
 3QZ  CAP  CAA   single  1.506  0.020  1.506
 3QZ  CAA  HAA   single  0.970  0.020  1.090
 3QZ  CAA  HAAA  single  0.970  0.020  1.090
 3QZ  CAA  HAAB  single  0.970  0.020  1.090
 3QZ  CAB  CAV   single  1.540  0.020  1.540
 3QZ  CAB  HAB   single  0.970  0.020  1.090
 3QZ  CAB  HABA  single  0.970  0.020  1.090
 3QZ  CAB  HABB  single  0.970  0.020  1.090
 3QZ  CAC  CAW   single  1.534  0.020  1.534
 3QZ  CAC  HAC   single  0.970  0.020  1.090
 3QZ  CAC  HACA  single  0.970  0.020  1.090
 3QZ  CAC  HACB  single  0.970  0.020  1.090
 3QZ  OAD  CAP   double  1.211  0.020  1.211
 3QZ  CAQ  OAE   double  1.220  0.020  1.220
 3QZ  CAX  OAF   single  1.412  0.020  1.412
 3QZ  OAF  HOAF  single  0.850  0.020  0.980
 3QZ  CAQ  CAG   single  1.460  0.020  1.460
 3QZ  CAG  CAR   double  1.344  0.020  1.344
 3QZ  CAG  HAG   single  0.930  0.020  1.080
 3QZ  CAR  CAH   single  1.496  0.020  1.496
 3QZ  CAH  CAJ   single  1.524  0.020  1.524
 3QZ  CAH  HAH   single  0.970  0.020  1.090
 3QZ  CAH  HAHA  single  0.970  0.020  1.090
 3QZ  CAI  CAM   single  1.520  0.020  1.520
 3QZ  CAI  CAQ   single  1.503  0.020  1.503
 3QZ  CAI  HAI   single  0.970  0.020  1.090
 3QZ  CAI  HAIA  single  0.970  0.020  1.090
 3QZ  CAS  CAJ   single  1.522  0.020  1.522
 3QZ  CAJ  HAJ   single  0.970  0.020  1.090
 3QZ  CAJ  HAJA  single  0.970  0.020  1.090
 3QZ  CAK  CAT   single  1.533  0.020  1.533
 3QZ  CAK  CAN   single  1.532  0.020  1.532
 3QZ  CAK  HAK   single  0.970  0.020  1.090
 3QZ  CAK  HAKA  single  0.970  0.020  1.090
 3QZ  CAU  CAL   single  1.526  0.020  1.526
 3QZ  CAL  CAO   single  1.544  0.020  1.544
 3QZ  CAL  HAL   single  0.970  0.020  1.090
 3QZ  CAL  HALA  single  0.970  0.020  1.090
 3QZ  CAM  CAV   single  1.536  0.020  1.536
 3QZ  CAM  HAM   single  0.970  0.020  1.090
 3QZ  CAM  HAMA  single  0.970  0.020  1.090
 3QZ  CAN  CAW   single  1.528  0.020  1.528
 3QZ  CAN  HAN   single  0.970  0.020  1.090
 3QZ  CAN  HANA  single  0.970  0.020  1.090
 3QZ  CAX  CAO   single  1.546  0.020  1.546
 3QZ  CAO  HAO   single  0.970  0.020  1.090
 3QZ  CAO  HAOA  single  0.970  0.020  1.090
 3QZ  CAP  CAX   single  1.531  0.020  1.531
 3QZ  CAV  CAR   single  1.515  0.020  1.515
 3QZ  CAT  CAS   single  1.538  0.020  1.538
 3QZ  CAS  CAU   single  1.521  0.020  1.521
 3QZ  CAS  HAS   single  0.970  0.020  1.090
 3QZ  CAV  CAT   single  1.556  0.020  1.556
 3QZ  CAT  HAT   single  0.970  0.020  1.090
 3QZ  CAW  CAU   single  1.539  0.020  1.539
 3QZ  CAU  HAU   single  0.970  0.020  1.090
 3QZ  CAW  CAX   single  1.562  0.020  1.562

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
 3QZ  HAAB  CAA  HAAA  106.62  3.000
 3QZ  HAAB  CAA  HAA   109.58  3.000
 3QZ  HAAA  CAA  HAA   108.28  3.000
 3QZ  HAAB  CAA  CAP   112.25  3.000
 3QZ  HAAA  CAA  CAP   109.78  3.000
 3QZ  HAA   CAA  CAP   110.19  3.000
 3QZ  HABB  CAB  HABA  107.66  3.000
 3QZ  HABB  CAB  HAB   107.57  3.000
 3QZ  HABA  CAB  HAB   107.57  3.000
 3QZ  HABB  CAB  CAV   110.63  3.000
 3QZ  HABA  CAB  CAV   111.95  3.000
 3QZ  HAB   CAB  CAV   111.25  3.000
 3QZ  HACB  CAC  HACA  107.39  3.000
 3QZ  HACB  CAC  HAC   106.40  3.000
 3QZ  HACA  CAC  HAC   106.76  3.000
 3QZ  HACB  CAC  CAW   110.91  3.000
 3QZ  HACA  CAC  CAW   113.20  3.000
 3QZ  HAC   CAC  CAW   111.82  3.000
 3QZ  HOAF  OAF  CAX   108.77  3.000
 3QZ  HAG   CAG  CAR   119.59  3.000
 3QZ  HAG   CAG  CAQ   116.48  3.000
 3QZ  CAR   CAG  CAQ   123.83  3.000
 3QZ  HAHA  CAH  HAH   106.37  3.000
 3QZ  HAHA  CAH  CAR   108.34  3.000
 3QZ  HAH   CAH  CAR   110.15  3.000
 3QZ  HAHA  CAH  CAJ   108.72  3.000
 3QZ  HAH   CAH  CAJ   110.96  3.000
 3QZ  CAR   CAH  CAJ   112.10  3.000
 3QZ  HAIA  CAI  HAI   106.35  3.000
 3QZ  HAIA  CAI  CAQ   109.81  3.000
 3QZ  HAI   CAI  CAQ   107.43  3.000
 3QZ  HAIA  CAI  CAM   111.03  3.000
 3QZ  HAI   CAI  CAM   110.66  3.000
 3QZ  CAQ   CAI  CAM   111.38  3.000
 3QZ  HAJA  CAJ  HAJ   106.73  3.000
 3QZ  HAJA  CAJ  CAS   109.75  3.000
 3QZ  HAJ   CAJ  CAS   110.51  3.000
 3QZ  HAJA  CAJ  CAH   109.74  3.000
 3QZ  HAJ   CAJ  CAH   108.99  3.000
 3QZ  CAS   CAJ  CAH   111.02  3.000
 3QZ  HAKA  CAK  HAK   105.78  3.000
 3QZ  HAKA  CAK  CAT   110.19  3.000
 3QZ  HAK   CAK  CAT   109.89  3.000
 3QZ  HAKA  CAK  CAN   107.83  3.000
 3QZ  HAK   CAK  CAN   109.60  3.000
 3QZ  CAT   CAK  CAN   113.28  3.000
 3QZ  HALA  CAL  HAL   106.76  3.000
 3QZ  HALA  CAL  CAU   110.81  3.000
 3QZ  HAL   CAL  CAU   112.26  3.000
 3QZ  HALA  CAL  CAO   110.56  3.000
 3QZ  HAL   CAL  CAO   112.16  3.000
 3QZ  CAU   CAL  CAO   104.36  3.000
 3QZ  HAMA  CAM  HAM   106.41  3.000
 3QZ  HAMA  CAM  CAV   110.12  3.000
 3QZ  HAM   CAM  CAV   108.62  3.000
 3QZ  HAMA  CAM  CAI   108.97  3.000
 3QZ  HAM   CAM  CAI   108.73  3.000
 3QZ  CAV   CAM  CAI   113.71  3.000
 3QZ  HANA  CAN  HAN   106.92  3.000
 3QZ  HANA  CAN  CAW   111.29  3.000
 3QZ  HAN   CAN  CAW   110.19  3.000
 3QZ  HANA  CAN  CAK   108.44  3.000
 3QZ  HAN   CAN  CAK   108.90  3.000
 3QZ  CAW   CAN  CAK   110.98  3.000
 3QZ  HAOA  CAO  HAO   106.02  3.000
 3QZ  HAOA  CAO  CAX   110.01  3.000
 3QZ  HAO   CAO  CAX   111.05  3.000
 3QZ  HAOA  CAO  CAL   111.95  3.000
 3QZ  HAO   CAO  CAL   111.13  3.000
 3QZ  CAX   CAO  CAL   106.75  3.000
 3QZ  CAX   CAP  OAD   121.91  3.000
 3QZ  CAX   CAP  CAA   117.03  3.000
 3QZ  OAD   CAP  CAA   121.06  3.000
 3QZ  CAI   CAQ  CAG   115.87  3.000
 3QZ  CAI   CAQ  OAE   122.48  3.000
 3QZ  CAG   CAQ  OAE   121.58  3.000
 3QZ  CAV   CAR  CAH   117.04  3.000
 3QZ  CAV   CAR  CAG   123.04  3.000
 3QZ  CAH   CAR  CAG   119.89  3.000
 3QZ  HAS   CAS  CAU   109.59  3.000
 3QZ  HAS   CAS  CAT   109.65  3.000
 3QZ  CAU   CAS  CAT   108.21  3.000
 3QZ  HAS   CAS  CAJ   107.67  3.000
 3QZ  CAU   CAS  CAJ   111.29  3.000
 3QZ  CAT   CAS  CAJ   110.43  3.000
 3QZ  HAT   CAT  CAV   105.80  3.000
 3QZ  HAT   CAT  CAS   105.80  3.000
 3QZ  CAV   CAT  CAS   114.08  3.000
 3QZ  HAT   CAT  CAK   106.96  3.000
 3QZ  CAV   CAT  CAK   112.47  3.000
 3QZ  CAS   CAT  CAK   111.10  3.000
 3QZ  HAU   CAU  CAW   106.51  3.000
 3QZ  HAU   CAU  CAS   105.78  3.000
 3QZ  CAW   CAU  CAS   113.68  3.000
 3QZ  HAU   CAU  CAL   107.45  3.000
 3QZ  CAW   CAU  CAL   103.93  3.000
 3QZ  CAS   CAU  CAL   118.81  3.000
 3QZ  CAT   CAV  CAR   109.39  3.000
 3QZ  CAT   CAV  CAM   108.51  3.000
 3QZ  CAR   CAV  CAM   109.57  3.000
 3QZ  CAT   CAV  CAB   111.44  3.000
 3QZ  CAR   CAV  CAB   107.79  3.000
 3QZ  CAM   CAV  CAB   110.13  3.000
 3QZ  CAX   CAW  CAU    99.77  3.000
 3QZ  CAX   CAW  CAN   117.22  3.000
 3QZ  CAU   CAW  CAN   108.49  3.000
 3QZ  CAX   CAW  CAC   109.27  3.000
 3QZ  CAU   CAW  CAC   112.13  3.000
 3QZ  CAN   CAW  CAC   109.66  3.000
 3QZ  CAW   CAX  CAP   112.79  3.000
 3QZ  CAW   CAX  CAO   102.65  3.000
 3QZ  CAP   CAX  CAO   113.57  3.000
 3QZ  CAW   CAX  OAF   107.63  3.000
 3QZ  CAP   CAX  OAF   108.67  3.000
 3QZ  CAO   CAX  OAF   111.33  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
 3QZ  Var_01  CAM  CAI  CAQ  CAG   32.97  30.0  1
 3QZ  Var_02  CAJ  CAH  CAR  CAG  130.75  30.0  1
 3QZ  Var_03  CAQ  CAG  CAR  CAH  172.90  30.0  1
 3QZ  Var_04  CAR  CAG  CAQ  CAI   -3.59  30.0  1
 3QZ  Var_05  CAV  CAM  CAI  CAQ  -55.48  30.0  1
 3QZ  Var_06  CAS  CAJ  CAH  CAR   54.27  30.0  1
 3QZ  Var_07  CAW  CAN  CAK  CAT  -54.35  30.0  1
 3QZ  Var_08  CAX  CAO  CAL  CAU    4.81  30.0  1
 3QZ  Var_09  HAA  CAA  CAP  CAX  164.15  30.0  3

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
 3QZ  chir_01  CAS  CAJ  CAT  CAU  positiv
 3QZ  chir_02  CAT  CAK  CAS  CAV  negativ
 3QZ  chir_03  CAU  CAW  CAS  CAL  positiv
 3QZ  chir_04  CAV  CAM  CAR  CAT  negativ
 3QZ  chir_05  CAW  CAU  CAN  CAX  positiv
 3QZ  chir_06  CAX  CAO  CAP  CAW  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
 3QZ  plan-1  CAA  0.020
 3QZ  plan-1  OAD  0.020
 3QZ  plan-1  CAP  0.020
 3QZ  plan-1  CAX  0.020
 3QZ  plan-2  CAG  0.020
 3QZ  plan-2  CAI  0.020
 3QZ  plan-2  CAQ  0.020
 3QZ  plan-2  OAE  0.020

