# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:33:56 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](C)COC(C)=O
#
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
 FW1  FW1  '(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate'  ligand  65  29  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FW1
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
 FW1  CAA   C  CH1   0  -0.248  -1.1199   2.6032  -0.0437
 FW1  CAB   C  CH1   0  -0.291  -2.4180   1.8400  -0.3560
 FW1  CAC   C  C     0   0.190  -2.7132   0.3698  -0.1058
 FW1  CAD   C  C1    0  -0.298  -1.9815  -0.6880   0.2394
 FW1  CAE   C  CR5   0  -0.203  -0.5401  -0.8326   0.6378
 FW1  CAF   C  CR5   0   0.150   0.5557  -0.1750  -0.2176
 FW1  CAG   C  CH1   0  -0.104   0.3665   0.8329  -1.3189
 FW1  CAH   C  CH1   0   0.040   0.0154   2.2988  -1.0204
 FW1  CAI   C  CR15  0   0.069  -0.0596  -2.3005   0.5774
 FW1  CAJ   C  CH2   0  -0.543   1.4598  -2.1431   0.6914
 FW1  CAK   C  CR5   0   0.113   1.6918  -0.8734  -0.0874
 FW1  CAL   C  CH2   0  -0.427  -3.6276   2.5088   0.3111
 FW1  CAM   C  CH2   0  -0.443  -4.8181   1.6090  -0.0212
 FW1  CAN   C  CH1   0  -0.296  -4.2100   0.2343  -0.3831
 FW1  CAO   C  CH3   0  -0.669  -0.4553  -0.4656   2.1444
 FW1  CAP   C  CH2   0  -0.140  -4.9033  -0.9141   0.3242
 FW1  CAQ   C  CH3   0  -0.695  -0.6500   2.6489   1.4115
 FW1  OAR   O  OH1   0  -0.667   1.1609   2.9891  -0.5675
 FW1  OAS   O  O2    0  -0.487  -6.2684  -0.8958  -0.0184
 FW1  CAT   C  CH1   0  -0.394   3.0361  -0.5780  -0.6888
 FW1  CAU   C  CH3   0  -0.647   3.3236  -1.4939  -1.8802
 FW1  CAV   C  CH2   0  -0.144   4.0908  -0.7004   0.4036
 FW1  OAW   O  OH1   0  -0.655  -0.5699   0.2572  -2.2093
 FW1  OAX   O  O2    0  -0.453   5.3351  -0.2399  -0.1324
 FW1  OAY   O  OH1   0  -0.663  -0.4306  -2.8571  -0.6593
 FW1  CAZ   C  CH3   0  -0.396  -6.9880  -1.9364   0.5885
 FW1  CBA   C  C     0   0.570   6.4040  -0.2810   0.6514
 FW1  CBB   C  CH3   0  -0.774   7.6354   0.2444  -0.0262
 FW1  OBC   O  O     0  -0.461   6.3803  -0.6930   1.7859
 FW1  HAA   H  HCH1  0   0.232  -1.4047   3.6346  -0.2848
 FW1  HAB   H  HCH1  0   0.229  -2.5680   1.9648  -1.4394
 FW1  HAD   H  H     0   0.214  -2.5285  -1.6206   0.3426
 FW1  HAG   H  HCH1  0   0.212   1.3366   0.8986  -1.8355
 FW1  HAH   H  HCH1  0   0.206  -0.2972   2.7116  -1.9955
 FW1  HAI   H  HCR5  0   0.206  -0.4814  -2.8871   1.4045
 FW1  HAJ   H  HCH2  0   0.250   1.7802  -2.0743   1.7364
 FW1  HAJA  H  HCH2  0   0.252   1.9980  -2.9963   0.2667
 FW1  HAL   H  HCH2  0   0.222  -3.4756   2.5517   1.3930
 FW1  HALA  H  HCH2  0   0.229  -3.7626   3.5364  -0.0320
 FW1  HAM   H  HCH2  0   0.232  -5.5104   1.5345   0.8188
 FW1  HAMA  H  HCH2  0   0.226  -5.3887   2.0098  -0.8597
 FW1  HAN   H  HCH1  0   0.244  -4.3268   0.0748  -1.4629
 FW1  HAO   H  HCH3  0   0.232  -0.8945  -1.2674   2.7412
 FW1  HAOA  H  HCH3  0   0.228   0.5735  -0.3270   2.4804
 FW1  HAOB  H  HCH3  0   0.256  -1.0123   0.4325   2.3781
 FW1  HAP   H  HCH2  0   0.206  -4.4654  -1.8798   0.0360
 FW1  HAPA  H  HCH2  0   0.193  -4.7717  -0.8147   1.4128
 FW1  HAQ   H  HCH3  0   0.245   0.1123   1.9074   1.6320
 FW1  HAQA  H  HCH3  0   0.234  -0.2190   3.6238   1.6365
 FW1  HAQB  H  HCH3  0   0.226  -1.4751   2.5025   2.1082
 FW1  HOAR  H  HOH1  0   0.448   1.8256   2.9592  -1.2623
 FW1  HAT   H  HCH1  0   0.242   3.0534   0.4605  -1.0299
 FW1  HAU   H  HCH3  0   0.237   2.5484  -1.3812  -2.6381
 FW1  HAUA  H  HCH3  0   0.237   4.2819  -1.2601  -2.3437
 FW1  HAUB  H  HCH3  0   0.221   3.3449  -2.5429  -1.5796
 FW1  HAV   H  HCH2  0   0.246   3.8135  -0.0929   1.2695
 FW1  HAVA  H  HCH2  0   0.234   4.1940  -1.7369   0.7362
 FW1  HOAW  H  HOH1  0   0.442  -0.6595   0.8529  -2.9607
 FW1  HOAY  H  HOH1  0   0.445  -0.0983  -3.7592  -0.6893
 FW1  HAZ   H  HCH3  0   0.201  -6.6276  -2.9246   0.2770
 FW1  HAZA  H  HCH3  0   0.201  -6.9342  -1.8920   1.6833
 FW1  HAZB  H  HCH3  0   0.232  -8.0328  -1.8438   0.2930
 FW1  HBB   H  HCH3  0   0.259   7.4586   0.5515  -1.0532
 FW1  HBBA  H  HCH3  0   0.275   8.0165   1.0961   0.5372
 FW1  HBBB  H  HCH3  0   0.274   8.4101  -0.5220  -0.0123

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
 FW1  CAH  CAA   single  1.528  0.020  1.528
 FW1  CAQ  CAA   single  1.530  0.020  1.530
 FW1  CAA  CAB   single  1.538  0.020  1.538
 FW1  CAA  HAA   single  0.970  0.020  1.090
 FW1  CAB  CAC   single  1.520  0.020  1.520
 FW1  CAB  CAL   single  1.535  0.020  1.535
 FW1  CAB  HAB   single  0.970  0.020  1.090
 FW1  CAD  CAC   double  1.332  0.020  1.332
 FW1  CAC  CAN   single  1.528  0.020  1.528
 FW1  CAE  CAD   single  1.502  0.020  1.502
 FW1  CAD  HAD   single  0.930  0.020  1.080
 FW1  CAO  CAE   single  1.553  0.020  1.553
 FW1  CAF  CAE   single  1.538  0.020  1.538
 FW1  CAE  CAI   single  1.546  0.020  1.546
 FW1  CAG  CAF   single  1.505  0.020  1.505
 FW1  CAF  CAK   double  1.340  0.020  1.340
 FW1  OAW  CAG   single  1.415  0.020  1.415
 FW1  CAG  CAH   single  1.537  0.020  1.537
 FW1  CAG  HAG   single  0.970  0.020  1.090
 FW1  OAR  CAH   single  1.412  0.020  1.412
 FW1  CAH  HAH   single  0.970  0.020  1.090
 FW1  CAI  CAJ   single  1.532  0.020  1.532
 FW1  CAI  OAY   single  1.406  0.020  1.406
 FW1  CAI  HAI   single  0.970  0.020  1.090
 FW1  CAK  CAJ   single  1.508  0.020  1.508
 FW1  CAJ  HAJ   single  0.970  0.020  1.090
 FW1  CAJ  HAJA  single  0.970  0.020  1.090
 FW1  CAT  CAK   single  1.502  0.020  1.502
 FW1  CAL  CAM   single  1.529  0.020  1.529
 FW1  CAL  HAL   single  0.970  0.020  1.090
 FW1  CAL  HALA  single  0.970  0.020  1.090
 FW1  CAN  CAM   single  1.546  0.020  1.546
 FW1  CAM  HAM   single  0.970  0.020  1.090
 FW1  CAM  HAMA  single  0.970  0.020  1.090
 FW1  CAP  CAN   single  1.516  0.020  1.516
 FW1  CAN  HAN   single  0.970  0.020  1.090
 FW1  CAO  HAO   single  0.970  0.020  1.090
 FW1  CAO  HAOA  single  0.970  0.020  1.090
 FW1  CAO  HAOB  single  0.970  0.020  1.090
 FW1  CAP  OAS   single  1.408  0.020  1.408
 FW1  CAP  HAP   single  0.970  0.020  1.090
 FW1  CAP  HAPA  single  0.970  0.020  1.090
 FW1  CAQ  HAQ   single  0.970  0.020  1.090
 FW1  CAQ  HAQA  single  0.970  0.020  1.090
 FW1  CAQ  HAQB  single  0.970  0.020  1.090
 FW1  OAR  HOAR  single  0.850  0.020  0.980
 FW1  CAZ  OAS   single  1.403  0.020  1.403
 FW1  CAV  CAT   single  1.523  0.020  1.523
 FW1  CAT  CAU   single  1.530  0.020  1.530
 FW1  CAT  HAT   single  0.970  0.020  1.090
 FW1  CAU  HAU   single  0.970  0.020  1.090
 FW1  CAU  HAUA  single  0.970  0.020  1.090
 FW1  CAU  HAUB  single  0.970  0.020  1.090
 FW1  OAX  CAV   single  1.431  0.020  1.431
 FW1  CAV  HAV   single  0.970  0.020  1.090
 FW1  CAV  HAVA  single  0.970  0.020  1.090
 FW1  OAW  HOAW  single  0.850  0.020  0.980
 FW1  CBA  OAX   single  1.326  0.020  1.326
 FW1  OAY  HOAY  single  0.850  0.020  0.980
 FW1  CAZ  HAZ   single  0.970  0.020  1.090
 FW1  CAZ  HAZA  single  0.970  0.020  1.090
 FW1  CAZ  HAZB  single  0.970  0.020  1.090
 FW1  CBB  CBA   single  1.500  0.020  1.500
 FW1  CBA  OBC   double  1.207  0.020  1.207
 FW1  CBB  HBB   single  0.970  0.020  1.090
 FW1  CBB  HBBA  single  0.970  0.020  1.090
 FW1  CBB  HBBB  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
 FW1  HAA   CAA  CAQ   105.11  3.000
 FW1  HAA   CAA  CAH   103.87  3.000
 FW1  CAQ   CAA  CAH   112.69  3.000
 FW1  HAA   CAA  CAB   101.70  3.000
 FW1  CAQ   CAA  CAB   117.85  3.000
 FW1  CAH   CAA  CAB   113.48  3.000
 FW1  HAB   CAB  CAL   105.73  3.000
 FW1  HAB   CAB  CAC   104.19  3.000
 FW1  CAL   CAB  CAC   101.35  3.000
 FW1  HAB   CAB  CAA   104.98  3.000
 FW1  CAL   CAB  CAA   111.15  3.000
 FW1  CAC   CAB  CAA   127.62  3.000
 FW1  CAN   CAC  CAD   120.98  3.000
 FW1  CAN   CAC  CAB   104.25  3.000
 FW1  CAD   CAC  CAB   134.76  3.000
 FW1  HAD   CAD  CAE   112.04  3.000
 FW1  HAD   CAD  CAC   115.47  3.000
 FW1  CAE   CAD  CAC   132.25  3.000
 FW1  CAO   CAE  CAI   104.20  3.000
 FW1  CAI   CAE  CAF    99.37  3.000
 FW1  CAO   CAE  CAF   113.56  3.000
 FW1  CAI   CAE  CAD   112.29  3.000
 FW1  CAF   CAE  CAD   119.66  3.000
 FW1  CAO   CAE  CAD   106.67  3.000
 FW1  CAK   CAF  CAG   121.79  3.000
 FW1  CAK   CAF  CAE   109.10  3.000
 FW1  CAG   CAF  CAE   127.15  3.000
 FW1  HAG   CAG  OAW   108.19  3.000
 FW1  HAG   CAG  CAH   103.62  3.000
 FW1  OAW   CAG  CAH   111.06  3.000
 FW1  HAG   CAG  CAF   105.82  3.000
 FW1  CAH   CAG  CAF   121.70  3.000
 FW1  OAW   CAG  CAF   105.74  3.000
 FW1  HAH   CAH  OAR   109.28  3.000
 FW1  HAH   CAH  CAG   104.47  3.000
 FW1  OAR   CAH  CAG   110.08  3.000
 FW1  HAH   CAH  CAA   106.24  3.000
 FW1  OAR   CAH  CAA   107.48  3.000
 FW1  CAG   CAH  CAA   118.94  3.000
 FW1  HAI   CAI  OAY   110.47  3.000
 FW1  HAI   CAI  CAJ   112.32  3.000
 FW1  OAY   CAI  CAJ   111.58  3.000
 FW1  HAI   CAI  CAE   111.00  3.000
 FW1  OAY   CAI  CAE   109.16  3.000
 FW1  CAJ   CAI  CAE   102.00  3.000
 FW1  HAJA  CAJ  HAJ   105.99  3.000
 FW1  HAJA  CAJ  CAK   112.36  3.000
 FW1  HAJ   CAJ  CAK   113.27  3.000
 FW1  HAJA  CAJ  CAI   112.25  3.000
 FW1  HAJ   CAJ  CAI   111.57  3.000
 FW1  CAK   CAJ  CAI   101.58  3.000
 FW1  CAT   CAK  CAJ   120.68  3.000
 FW1  CAT   CAK  CAF   128.13  3.000
 FW1  CAJ   CAK  CAF   111.03  3.000
 FW1  HALA  CAL  HAL   106.93  3.000
 FW1  HALA  CAL  CAM   112.92  3.000
 FW1  HAL   CAL  CAM   110.27  3.000
 FW1  HALA  CAL  CAB   111.78  3.000
 FW1  HAL   CAL  CAB   109.73  3.000
 FW1  CAM   CAL  CAB   105.23  3.000
 FW1  HAMA  CAM  HAM   106.56  3.000
 FW1  HAMA  CAM  CAN   110.65  3.000
 FW1  HAM   CAM  CAN   111.65  3.000
 FW1  HAMA  CAM  CAL   110.99  3.000
 FW1  HAM   CAM  CAL   111.53  3.000
 FW1  CAN   CAM  CAL   105.54  3.000
 FW1  HAN   CAN  CAP   107.46  3.000
 FW1  HAN   CAN  CAM   108.52  3.000
 FW1  CAP   CAN  CAM   112.60  3.000
 FW1  HAN   CAN  CAC   107.20  3.000
 FW1  CAP   CAN  CAC   115.48  3.000
 FW1  CAM   CAN  CAC   105.30  3.000
 FW1  HAOB  CAO  HAOA  108.26  3.000
 FW1  HAOB  CAO  HAO   106.52  3.000
 FW1  HAOA  CAO  HAO   107.72  3.000
 FW1  HAOB  CAO  CAE   112.18  3.000
 FW1  HAOA  CAO  CAE   112.35  3.000
 FW1  HAO   CAO  CAE   109.56  3.000
 FW1  HAPA  CAP  HAP   106.92  3.000
 FW1  HAPA  CAP  OAS   110.81  3.000
 FW1  HAP   CAP  OAS   109.52  3.000
 FW1  HAPA  CAP  CAN   109.76  3.000
 FW1  HAP   CAP  CAN   111.16  3.000
 FW1  OAS   CAP  CAN   108.66  3.000
 FW1  HAQB  CAQ  HAQA  106.72  3.000
 FW1  HAQB  CAQ  HAQ   108.06  3.000
 FW1  HAQA  CAQ  HAQ   106.94  3.000
 FW1  HAQB  CAQ  CAA   111.82  3.000
 FW1  HAQA  CAQ  CAA   110.16  3.000
 FW1  HAQ   CAQ  CAA   112.85  3.000
 FW1  HOAR  OAR  CAH   108.28  3.000
 FW1  CAZ   OAS  CAP   112.48  3.000
 FW1  HAT   CAT  CAV   106.81  3.000
 FW1  HAT   CAT  CAU   108.83  3.000
 FW1  CAV   CAT  CAU   112.34  3.000
 FW1  HAT   CAT  CAK   109.02  3.000
 FW1  CAU   CAT  CAK   111.24  3.000
 FW1  CAV   CAT  CAK   108.46  3.000
 FW1  HAUB  CAU  HAUA  107.83  3.000
 FW1  HAUB  CAU  HAU   107.74  3.000
 FW1  HAUA  CAU  HAU   107.90  3.000
 FW1  HAUB  CAU  CAT   111.38  3.000
 FW1  HAUA  CAU  CAT   111.59  3.000
 FW1  HAU   CAU  CAT   110.23  3.000
 FW1  HAVA  CAV  HAV   108.04  3.000
 FW1  HAVA  CAV  OAX   109.69  3.000
 FW1  HAV   CAV  OAX   109.78  3.000
 FW1  HAVA  CAV  CAT   111.08  3.000
 FW1  HAV   CAV  CAT   110.34  3.000
 FW1  OAX   CAV  CAT   107.91  3.000
 FW1  HOAW  OAW  CAG   107.52  3.000
 FW1  CBA   OAX  CAV   118.00  3.000
 FW1  HOAY  OAY  CAI   107.91  3.000
 FW1  HAZB  CAZ  HAZA  108.31  3.000
 FW1  HAZB  CAZ  HAZ   108.33  3.000
 FW1  HAZA  CAZ  HAZ   107.68  3.000
 FW1  HAZB  CAZ  OAS   108.14  3.000
 FW1  HAZA  CAZ  OAS   112.12  3.000
 FW1  HAZ   CAZ  OAS   112.13  3.000
 FW1  OBC   CBA  CBB   124.06  3.000
 FW1  OBC   CBA  OAX   123.38  3.000
 FW1  CBB   CBA  OAX   112.56  3.000
 FW1  HBBB  CBB  HBBA  107.12  3.000
 FW1  HBBB  CBB  HBB   109.06  3.000
 FW1  HBBA  CBB  HBB   108.94  3.000
 FW1  HBBB  CBB  CBA   109.35  3.000
 FW1  HBBA  CBB  CBA   109.09  3.000
 FW1  HBB   CBB  CBA   113.10  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
 FW1  Var_01  CAN  CAM  CAL  CAB    20.70  30.0  1
 FW1  Var_02  CAI  CAJ  CAK  CAF    18.59  30.0  1
 FW1  Var_03  CBB  CBA  OAX  CAV  -179.31  30.0  1
 FW1  Var_04  HAZ  CAZ  OAS  CAP   -61.74  30.0  3
 FW1  Var_05  HBB  CBB  CBA  OAX    -1.30  30.0  3
 FW1  Var_06  HAP  CAP  OAS  CAZ    57.98  30.0  1
 FW1  Var_07  HAV  CAV  OAX  CBA    60.80  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
 FW1  chir_01  CAA  CAH  CAQ  CAB  positiv
 FW1  chir_02  CAB  CAA  CAC  CAL  negativ
 FW1  chir_03  CAE  CAF  CAI  CAD  positiv
 FW1  chir_04  CAG  OAW  CAH  CAF  negativ
 FW1  chir_05  CAH  OAR  CAG  CAA  negativ
 FW1  chir_06  CAI  OAY  CAE  CAJ  positiv
 FW1  chir_07  CAN  CAC  CAM  CAP  positiv
 FW1  chir_08  CAT  CAK  CAV  CAU  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
 FW1  plan-1  OAX  0.020
 FW1  plan-1  CBA  0.020
 FW1  plan-1  CBB  0.020
 FW1  plan-1  OBC  0.020

