# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:53:34 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](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
 LZZ  LZZ  (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one  ligand  56  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LZZ
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
 LZZ  CAR  C  CH3   0  -0.682   2.2702  -0.4052  -1.7079
 LZZ  CAQ  C  CT    0  -0.077   2.1493  -0.2488  -0.1870
 LZZ  CAS  C  CH2   0  -0.411   1.4785  -1.4845   0.4087
 LZZ  CAT  C  CH2   0  -0.451   0.0220  -1.5812  -0.0539
 LZZ  CAU  C  CH1   0  -0.181  -0.8032  -0.3201   0.2276
 LZZ  CAV  C  CT    0  -0.129  -2.2669  -0.4388  -0.2690
 LZZ  CAW  C  CH3   0  -0.674  -2.3347  -0.8202  -1.7578
 LZZ  CAA  C  CH2   0  -0.432  -2.9827  -1.5152   0.5748
 LZZ  CAB  C  CH2   0  -0.468  -4.4944  -1.5639   0.3944
 LZZ  CAC  C  CH1   0   0.090  -5.1104  -0.2167   0.7136
 LZZ  OAD  O  OH1   0  -0.678  -6.5101  -0.3096   0.5419
 LZZ  CAE  C  CH2   0  -0.548  -4.4947   0.8543  -0.1832
 LZZ  CAF  C  C     0   0.205  -2.9916   0.8843  -0.0841
 LZZ  CAG  C  C1    0  -0.328  -2.3520   2.0307   0.1421
 LZZ  CAH  C  CH2   0  -0.450  -0.8686   2.1830   0.2159
 LZZ  CAI  C  CH1   0  -0.247  -0.1166   0.9549  -0.2869
 LZZ  CAJ  C  CH1   0  -0.181   1.3237   0.9872   0.1986
 LZZ  CAK  C  CH2   0  -0.444   2.2104   2.1642  -0.2056
 LZZ  CAL  C  CH2   0  -0.467   3.6526   1.6455  -0.0091
 LZZ  CAM  C  CT    0   0.153   3.5324   0.1644   0.4119
 LZZ  OAX  O  OH1   0  -0.673   3.4446   0.0373   1.8157
 LZZ  CAN  C  C     0   0.378   4.6766  -0.7169  -0.0897
 LZZ  OAO  O  O     0  -0.400   5.3216  -0.4299  -1.0737
 LZZ  CAP  C  CH3   0  -0.764   4.9808  -1.9603   0.7037
 LZZ  HAU  H  HCH3  0   0.232   2.7979  -1.3248  -1.9677
 LZZ  HAV  H  HCH3  0   0.240   1.2915  -0.4654  -2.1806
 LZZ  HAT  H  HCH3  0   0.243   2.7982   0.4210  -2.1832
 LZZ  HAX  H  HCH2  0   0.223   2.0000  -2.4001   0.1132
 LZZ  HAW  H  HCH2  0   0.226   1.5092  -1.4381   1.4998
 LZZ  HAY  H  HCH2  0   0.224   0.0006  -1.8093  -1.1216
 LZZ  HAZ  H  HCH2  0   0.239  -0.4389  -2.4394   0.4399
 LZZ  HA0  H  HCH1  0   0.206  -0.8577  -0.2101   1.3214
 LZZ  HA2  H  HCH3  0   0.229  -2.0039  -1.8455  -1.9275
 LZZ  HA3  H  HCH3  0   0.235  -3.3516  -0.7466  -2.1424
 LZZ  HA1  H  HCH3  0   0.232  -1.7138  -0.1617  -2.3675
 LZZ  HAB  H  HCH2  0   0.237  -2.5683  -2.4979   0.3404
 LZZ  HAA  H  HCH2  0   0.221  -2.7605  -1.3334   1.6323
 LZZ  HAC  H  HCH2  0   0.221  -4.7511  -1.8526  -0.6308
 LZZ  HAD  H  HCH2  0   0.238  -4.9117  -2.3335   1.0496
 LZZ  HAE  H  HCH1  0   0.190  -4.8694   0.0323   1.7591
 LZZ  HA4  H  HOH1  0   0.446  -6.9016   0.5282   0.8079
 LZZ  HAG  H  HCH2  0   0.230  -4.8077   0.6487  -1.2143
 LZZ  HAF  H  HCH2  0   0.240  -4.8974   1.8386   0.0740
 LZZ  HAH  H  H     0   0.221  -2.9405   2.9338   0.2839
 LZZ  HAI  H  HCH2  0   0.238  -0.5636   3.0695  -0.3493
 LZZ  HAJ  H  HCH2  0   0.223  -0.5792   2.3915   1.2546
 LZZ  HAK  H  HCH1  0   0.216  -0.1425   0.9644  -1.3829
 LZZ  HAL  H  HCH1  0   0.222   1.2637   0.9889   1.2944
 LZZ  HAN  H  HCH2  0   0.224   2.0404   2.4413  -1.2493
 LZZ  HAM  H  HCH2  0   0.237   2.0069   3.0538   0.3913
 LZZ  HAO  H  HCH2  0   0.246   4.2330   1.7386  -0.9252
 LZZ  HAP  H  HCH2  0   0.246   4.1943   2.2102   0.7535
 LZZ  HA5  H  HOH1  0   0.450   4.1473   0.5578   2.2183
 LZZ  HAR  H  HCH3  0   0.261   4.0827  -2.4565   1.0678
 LZZ  HAQ  H  HCH3  0   0.253   5.5665  -2.6551   0.1052
 LZZ  HAS  H  HCH3  0   0.269   5.5677  -1.6923   1.5850

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
 LZZ  CAE  CAF  single  1.507  0.020  1.507
 LZZ  CAE  CAC  single  1.527  0.020  1.527
 LZZ  CAG  CAH  single  1.493  0.020  1.493
 LZZ  CAG  CAF  double  1.332  0.020  1.332
 LZZ  CAH  CAI  single  1.525  0.020  1.525
 LZZ  CAF  CAV  single  1.520  0.020  1.520
 LZZ  CAW  CAV  single  1.538  0.020  1.538
 LZZ  CAK  CAL  single  1.545  0.020  1.545
 LZZ  CAK  CAJ  single  1.528  0.020  1.528
 LZZ  OAD  CAC  single  1.413  0.020  1.413
 LZZ  CAI  CAJ  single  1.520  0.020  1.520
 LZZ  CAI  CAU  single  1.537  0.020  1.537
 LZZ  CAC  CAB  single  1.515  0.020  1.515
 LZZ  CAV  CAU  single  1.550  0.020  1.550
 LZZ  CAV  CAA  single  1.544  0.020  1.544
 LZZ  CAL  CAM  single  1.544  0.020  1.544
 LZZ  CAR  CAQ  single  1.534  0.020  1.534
 LZZ  CAJ  CAQ  single  1.536  0.020  1.536
 LZZ  CAB  CAA  single  1.523  0.020  1.523
 LZZ  CAU  CAT  single  1.533  0.020  1.533
 LZZ  CAQ  CAM  single  1.563  0.020  1.563
 LZZ  CAQ  CAS  single  1.527  0.020  1.527
 LZZ  CAT  CAS  single  1.531  0.020  1.531
 LZZ  CAM  CAN  single  1.529  0.020  1.529
 LZZ  CAM  OAX  single  1.412  0.020  1.412
 LZZ  OAO  CAN  double  1.211  0.020  1.211
 LZZ  CAN  CAP  single  1.506  0.020  1.506
 LZZ  CAR  HAU  single  0.970  0.020  1.090
 LZZ  CAR  HAV  single  0.970  0.020  1.090
 LZZ  CAR  HAT  single  0.970  0.020  1.090
 LZZ  CAS  HAX  single  0.970  0.020  1.090
 LZZ  CAS  HAW  single  0.970  0.020  1.090
 LZZ  CAT  HAY  single  0.970  0.020  1.090
 LZZ  CAT  HAZ  single  0.970  0.020  1.090
 LZZ  CAU  HA0  single  0.970  0.020  1.090
 LZZ  CAW  HA2  single  0.970  0.020  1.090
 LZZ  CAW  HA3  single  0.970  0.020  1.090
 LZZ  CAW  HA1  single  0.970  0.020  1.090
 LZZ  CAA  HAB  single  0.970  0.020  1.090
 LZZ  CAA  HAA  single  0.970  0.020  1.090
 LZZ  CAB  HAC  single  0.970  0.020  1.090
 LZZ  CAB  HAD  single  0.970  0.020  1.090
 LZZ  CAC  HAE  single  0.970  0.020  1.090
 LZZ  OAD  HA4  single  0.850  0.020  0.980
 LZZ  CAE  HAG  single  0.970  0.020  1.090
 LZZ  CAE  HAF  single  0.970  0.020  1.090
 LZZ  CAG  HAH  single  0.930  0.020  1.080
 LZZ  CAH  HAI  single  0.970  0.020  1.090
 LZZ  CAH  HAJ  single  0.970  0.020  1.090
 LZZ  CAI  HAK  single  0.970  0.020  1.090
 LZZ  CAJ  HAL  single  0.970  0.020  1.090
 LZZ  CAK  HAN  single  0.970  0.020  1.090
 LZZ  CAK  HAM  single  0.970  0.020  1.090
 LZZ  CAL  HAO  single  0.970  0.020  1.090
 LZZ  CAL  HAP  single  0.970  0.020  1.090
 LZZ  OAX  HA5  single  0.850  0.020  0.980
 LZZ  CAP  HAR  single  0.970  0.020  1.090
 LZZ  CAP  HAQ  single  0.970  0.020  1.090
 LZZ  CAP  HAS  single  0.970  0.020  1.090

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
 LZZ  HAT  CAR  HAV  106.75  3.000
 LZZ  HAT  CAR  HAU  107.51  3.000
 LZZ  HAV  CAR  HAU  106.54  3.000
 LZZ  HAT  CAR  CAQ  113.17  3.000
 LZZ  HAV  CAR  CAQ  111.43  3.000
 LZZ  HAU  CAR  CAQ  111.10  3.000
 LZZ  CAM  CAQ  CAJ   99.60  3.000
 LZZ  CAM  CAQ  CAS  116.95  3.000
 LZZ  CAJ  CAQ  CAS  108.49  3.000
 LZZ  CAS  CAQ  CAR  109.82  3.000
 LZZ  CAM  CAQ  CAR  109.71  3.000
 LZZ  CAJ  CAQ  CAR  111.93  3.000
 LZZ  HAW  CAS  HAX  106.97  3.000
 LZZ  HAW  CAS  CAT  109.34  3.000
 LZZ  HAX  CAS  CAT  108.59  3.000
 LZZ  HAW  CAS  CAQ  110.06  3.000
 LZZ  HAX  CAS  CAQ  111.24  3.000
 LZZ  CAT  CAS  CAQ  110.55  3.000
 LZZ  HAZ  CAT  HAY  105.64  3.000
 LZZ  HAZ  CAT  CAU  109.64  3.000
 LZZ  HAY  CAT  CAU  109.92  3.000
 LZZ  HAZ  CAT  CAS  108.33  3.000
 LZZ  HAY  CAT  CAS  109.10  3.000
 LZZ  CAU  CAT  CAS  113.86  3.000
 LZZ  HA0  CAU  CAI  105.78  3.000
 LZZ  HA0  CAU  CAV  106.21  3.000
 LZZ  CAI  CAU  CAV  112.22  3.000
 LZZ  HA0  CAU  CAT  106.94  3.000
 LZZ  CAV  CAU  CAT  112.73  3.000
 LZZ  CAI  CAU  CAT  112.36  3.000
 LZZ  CAF  CAV  CAA  108.63  3.000
 LZZ  CAA  CAV  CAW  109.61  3.000
 LZZ  CAF  CAV  CAW  108.22  3.000
 LZZ  CAA  CAV  CAU  108.43  3.000
 LZZ  CAW  CAV  CAU  111.75  3.000
 LZZ  CAF  CAV  CAU  110.15  3.000
 LZZ  HA1  CAW  HA3  107.03  3.000
 LZZ  HA1  CAW  HA2  107.93  3.000
 LZZ  HA3  CAW  HA2  106.96  3.000
 LZZ  HA1  CAW  CAV  111.47  3.000
 LZZ  HA3  CAW  CAV  111.46  3.000
 LZZ  HA2  CAW  CAV  111.73  3.000
 LZZ  HAA  CAA  HAB  106.23  3.000
 LZZ  HAA  CAA  CAB  108.71  3.000
 LZZ  HAB  CAA  CAB  108.81  3.000
 LZZ  HAA  CAA  CAV  108.53  3.000
 LZZ  HAB  CAA  CAV  109.53  3.000
 LZZ  CAB  CAA  CAV  114.69  3.000
 LZZ  HAD  CAB  HAC  106.61  3.000
 LZZ  HAD  CAB  CAC  110.14  3.000
 LZZ  HAC  CAB  CAC  109.64  3.000
 LZZ  HAD  CAB  CAA  109.28  3.000
 LZZ  HAC  CAB  CAA  110.60  3.000
 LZZ  CAC  CAB  CAA  110.49  3.000
 LZZ  HAE  CAC  CAE  108.11  3.000
 LZZ  HAE  CAC  OAD  110.30  3.000
 LZZ  CAE  CAC  OAD  111.97  3.000
 LZZ  HAE  CAC  CAB  108.18  3.000
 LZZ  OAD  CAC  CAB  108.58  3.000
 LZZ  CAE  CAC  CAB  109.63  3.000
 LZZ  HA4  OAD  CAC  108.19  3.000
 LZZ  HAF  CAE  HAG  106.53  3.000
 LZZ  HAF  CAE  CAF  109.50  3.000
 LZZ  HAG  CAE  CAF  110.50  3.000
 LZZ  HAF  CAE  CAC  110.16  3.000
 LZZ  HAG  CAE  CAC  107.80  3.000
 LZZ  CAF  CAE  CAC  112.19  3.000
 LZZ  CAG  CAF  CAE  120.49  3.000
 LZZ  CAG  CAF  CAV  122.75  3.000
 LZZ  CAE  CAF  CAV  116.77  3.000
 LZZ  HAH  CAG  CAH  116.53  3.000
 LZZ  HAH  CAG  CAF  118.50  3.000
 LZZ  CAH  CAG  CAF  124.98  3.000
 LZZ  HAJ  CAH  HAI  105.14  3.000
 LZZ  HAJ  CAH  CAI  109.56  3.000
 LZZ  HAI  CAH  CAI  110.15  3.000
 LZZ  HAJ  CAH  CAG  109.14  3.000
 LZZ  HAI  CAH  CAG  109.51  3.000
 LZZ  CAI  CAH  CAG  113.04  3.000
 LZZ  HAK  CAI  CAJ  109.97  3.000
 LZZ  HAK  CAI  CAH  108.11  3.000
 LZZ  CAJ  CAI  CAH  110.16  3.000
 LZZ  HAK  CAI  CAU  109.35  3.000
 LZZ  CAJ  CAI  CAU  109.51  3.000
 LZZ  CAH  CAI  CAU  109.71  3.000
 LZZ  HAL  CAJ  CAK  107.14  3.000
 LZZ  HAL  CAJ  CAI  105.49  3.000
 LZZ  CAK  CAJ  CAI  118.79  3.000
 LZZ  HAL  CAJ  CAQ  106.34  3.000
 LZZ  CAI  CAJ  CAQ  114.33  3.000
 LZZ  CAK  CAJ  CAQ  103.98  3.000
 LZZ  HAM  CAK  HAN  106.67  3.000
 LZZ  HAM  CAK  CAL  112.24  3.000
 LZZ  HAN  CAK  CAL  110.59  3.000
 LZZ  HAM  CAK  CAJ  112.05  3.000
 LZZ  HAN  CAK  CAJ  110.95  3.000
 LZZ  CAL  CAK  CAJ  104.44  3.000
 LZZ  HAP  CAL  HAO  106.19  3.000
 LZZ  HAP  CAL  CAM  110.12  3.000
 LZZ  HAO  CAL  CAM  110.67  3.000
 LZZ  HAP  CAL  CAK  112.21  3.000
 LZZ  HAO  CAL  CAK  111.22  3.000
 LZZ  CAM  CAL  CAK  106.50  3.000
 LZZ  CAN  CAM  OAX  108.71  3.000
 LZZ  OAX  CAM  CAL  111.23  3.000
 LZZ  CAN  CAM  CAL  113.90  3.000
 LZZ  OAX  CAM  CAQ  107.58  3.000
 LZZ  CAN  CAM  CAQ  112.59  3.000
 LZZ  CAL  CAM  CAQ  102.59  3.000
 LZZ  HA5  OAX  CAM  108.76  3.000
 LZZ  CAP  CAN  OAO  121.07  3.000
 LZZ  CAP  CAN  CAM  117.01  3.000
 LZZ  OAO  CAN  CAM  121.91  3.000
 LZZ  HAS  CAP  HAQ  108.14  3.000
 LZZ  HAS  CAP  HAR  106.58  3.000
 LZZ  HAQ  CAP  HAR  109.69  3.000
 LZZ  HAS  CAP  CAN  109.33  3.000
 LZZ  HAQ  CAP  CAN  110.25  3.000
 LZZ  HAR  CAP  CAN  112.69  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
 LZZ  Var_01  CAU  CAT  CAS  CAQ  -54.31  30.0  1
 LZZ  Var_02  CAC  CAE  CAF  CAV   51.29  30.0  1
 LZZ  Var_03  CAH  CAG  CAF  CAV    1.34  30.0  1
 LZZ  Var_04  CAC  CAB  CAA  CAV  -57.08  30.0  1
 LZZ  Var_05  CAI  CAH  CAG  CAF   12.36  30.0  1
 LZZ  Var_06  CAM  CAL  CAK  CAJ    3.56  30.0  1
 LZZ  Var_07  HAR  CAP  CAN  CAM   38.90  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
 LZZ  chir_01  CAQ  CAJ  CAM  CAS  negativ
 LZZ  chir_02  CAU  CAT  CAV  CAI  positiv
 LZZ  chir_03  CAV  CAF  CAU  CAA  negativ
 LZZ  chir_04  CAC  OAD  CAE  CAB  positiv
 LZZ  chir_05  CAI  CAH  CAJ  CAU  negativ
 LZZ  chir_06  CAJ  CAK  CAI  CAQ  negativ
 LZZ  chir_07  CAM  CAL  CAQ  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
 LZZ  plan-1  CAM  0.020
 LZZ  plan-1  CAN  0.020
 LZZ  plan-1  OAO  0.020
 LZZ  plan-1  CAP  0.020

