# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:51:38 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=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
 HE7  HE7  '4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid'  ligand  55  27  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HE7
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
 HE7  OAB   O  O     0  -0.444  -7.2948  -1.8372   1.1133
 HE7  CAR   C  C     0   0.558  -7.4514  -1.1060   0.1675
 HE7  OAC   O  OH1   0  -0.596  -8.6126  -0.9744  -0.4646
 HE7  CAI   C  CH2   0  -0.581  -6.3883  -0.2354  -0.4430
 HE7  CAK   C  CH2   0  -0.588  -5.0371  -0.4180   0.2201
 HE7  CAV   C  C     0   0.611  -3.9705   0.4427  -0.4044
 HE7  OAE   O  O     0  -0.453  -4.1535   1.2339  -1.2960
 HE7  OAQ   O  O2    0  -0.474  -2.7904   0.2176   0.1540
 HE7  CAW   C  CR15  0   0.089  -1.6475   0.9233  -0.3350
 HE7  CBA   C  CR5   0  -0.116  -0.3580   0.2699   0.1612
 HE7  CAA   C  CH3   0  -0.675  -0.4338   0.0209   1.6717
 HE7  CAM   C  CH2   0  -0.476  -1.5582   2.3853   0.1427
 HE7  CAO   C  CH2   0  -0.451  -0.0479   2.6544   0.3426
 HE7  CAZ   C  CR15  0  -0.194   0.6209   1.3943  -0.2086
 HE7  CAY   C  CH1   0  -0.235   2.0560   1.0758   0.1650
 HE7  CAX   C  CH1   0  -0.264   2.4747  -0.2089  -0.5689
 HE7  CAN   C  CH2   0  -0.450   1.5113  -1.3685  -0.2834
 HE7  CAP   C  CH2   0  -0.408   0.0533  -1.0019  -0.5718
 HE7  CAL   C  CH2   0  -0.430   3.0340   2.1884  -0.1839
 HE7  CAJ   C  CH2   0  -0.507   4.4144   1.8588   0.3624
 HE7  CAT   C  CR6   0   0.073   4.8454   0.4399   0.0878
 HE7  CAU   C  CR6   0   0.102   3.9331  -0.5449  -0.3144
 HE7  CAH   C  CR16  0  -0.384   6.1874   0.1170   0.2721
 HE7  CAS   C  CR6   0   0.347   6.6547  -1.1734   0.0635
 HE7  OAD   O  OH1   0  -0.639   7.9691  -1.4165   0.2617
 HE7  CAF   C  CR16  0  -0.386   5.7596  -2.1579  -0.3402
 HE7  CAG   C  CR16  0  -0.314   4.4254  -1.8326  -0.5235
 HE7  HOAC  H  HOH1  0   0.480  -9.2788  -1.5456  -0.0542
 HE7  HAI1  H  HCH2  0   0.288  -6.3342  -0.4599  -1.5110
 HE7  HAI2  H  HCH2  0   0.291  -6.7217   0.8037  -0.3754
 HE7  HAK1  H  HCH2  0   0.287  -5.0882  -0.1763   1.2849
 HE7  HAK2  H  HCH2  0   0.285  -4.7127  -1.4601   0.1667
 HE7  HAW   H  HCR5  0   0.243  -1.6572   0.8875  -1.4292
 HE7  HAA1  H  HCH3  0   0.237  -1.1551  -0.7658   1.8947
 HE7  HAA2  H  HCH3  0   0.237   0.5218  -0.3009   2.0823
 HE7  HAA3  H  HCH3  0   0.236  -0.7353   0.9081   2.2297
 HE7  HAM1  H  HCH2  0   0.246  -2.0006   3.0613  -0.5878
 HE7  HAM2  H  HCH2  0   0.240  -2.1164   2.5159   1.0720
 HE7  HAO1  H  HCH2  0   0.239   0.2791   3.5563  -0.1751
 HE7  HAO2  H  HCH2  0   0.226   0.1918   2.7913   1.3997
 HE7  HAZ   H  HCR5  0   0.218   0.5953   1.4761  -1.3070
 HE7  HAY   H  HCH1  0   0.219   2.1225   0.9064   1.2487
 HE7  HAX   H  HCH1  0   0.227   2.3791   0.0149  -1.6427
 HE7  HAN1  H  HCH2  0   0.239   1.7688  -2.2303  -0.9019
 HE7  HAN2  H  HCH2  0   0.223   1.6297  -1.6964   0.7535
 HE7  HAP1  H  HCH2  0   0.231  -0.5980  -1.8391  -0.3040
 HE7  HAP2  H  HCH2  0   0.218  -0.0652  -0.8454  -1.6504
 HE7  HAL1  H  HCH2  0   0.217   3.0722   2.3108  -1.2719
 HE7  HAL2  H  HCH2  0   0.241   2.7012   3.1441   0.2271
 HE7  HAJ1  H  HCH2  0   0.247   5.1607   2.5508  -0.0353
 HE7  HAJ2  H  HCH2  0   0.243   4.4129   2.0143   1.4468
 HE7  HAH   H  HCR6  0   0.248   6.8845   0.8890   0.5814
 HE7  HOAD  H  HOH1  0   0.471   8.1651  -2.3420   0.0796
 HE7  HAF   H  HCR6  0   0.263   6.0966  -3.1737  -0.5146
 HE7  HAG   H  HCR6  0   0.244   3.7583  -2.6225  -0.8425

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
 HE7  OAB  CAR   double    1.206  0.020  1.206
 HE7  CAR  CAI   single    1.504  0.020  1.504
 HE7  CAR  OAC   single    1.329  0.020  1.329
 HE7  CAI  CAK   single    1.516  0.020  1.516
 HE7  OAE  CAV   double    1.206  0.020  1.206
 HE7  CAK  CAV   single    1.506  0.020  1.506
 HE7  CAV  OAQ   single    1.325  0.020  1.325
 HE7  OAQ  CAW   single    1.429  0.020  1.429
 HE7  CAM  CAW   single    1.541  0.020  1.541
 HE7  CAM  CAO   single    1.547  0.020  1.547
 HE7  CAW  CBA   single    1.528  0.020  1.528
 HE7  CAO  CAZ   single    1.529  0.020  1.529
 HE7  CBA  CAZ   single    1.536  0.020  1.536
 HE7  CBA  CAA   single    1.533  0.020  1.533
 HE7  CBA  CAP   single    1.525  0.020  1.525
 HE7  CAZ  CAY   single    1.517  0.020  1.517
 HE7  CAP  CAN   single    1.531  0.020  1.531
 HE7  CAY  CAL   single    1.522  0.020  1.522
 HE7  CAY  CAX   single    1.538  0.020  1.538
 HE7  CAN  CAX   single    1.534  0.020  1.534
 HE7  CAL  CAJ   single    1.521  0.020  1.521
 HE7  CAX  CAU   single    1.518  0.020  1.518
 HE7  CAJ  CAT   single    1.508  0.020  1.508
 HE7  CAU  CAT   aromatic  1.401  0.020  1.401
 HE7  CAU  CAG   aromatic  1.394  0.020  1.394
 HE7  CAT  CAH   aromatic  1.393  0.020  1.393
 HE7  CAG  CAF   aromatic  1.385  0.020  1.385
 HE7  CAH  CAS   aromatic  1.388  0.020  1.388
 HE7  CAF  CAS   aromatic  1.391  0.020  1.391
 HE7  CAS  OAD   single    1.351  0.020  1.351
 HE7  OAC  HOAC  single    0.850  0.020  0.980
 HE7  CAI  HAI1  single    0.970  0.020  1.090
 HE7  CAI  HAI2  single    0.970  0.020  1.090
 HE7  CAK  HAK1  single    0.970  0.020  1.090
 HE7  CAK  HAK2  single    0.970  0.020  1.090
 HE7  CAW  HAW   single    0.970  0.020  1.090
 HE7  CAA  HAA1  single    0.970  0.020  1.090
 HE7  CAA  HAA2  single    0.970  0.020  1.090
 HE7  CAA  HAA3  single    0.970  0.020  1.090
 HE7  CAM  HAM1  single    0.970  0.020  1.090
 HE7  CAM  HAM2  single    0.970  0.020  1.090
 HE7  CAO  HAO1  single    0.970  0.020  1.090
 HE7  CAO  HAO2  single    0.970  0.020  1.090
 HE7  CAZ  HAZ   single    0.970  0.020  1.090
 HE7  CAY  HAY   single    0.970  0.020  1.090
 HE7  CAX  HAX   single    0.970  0.020  1.090
 HE7  CAN  HAN1  single    0.970  0.020  1.090
 HE7  CAN  HAN2  single    0.970  0.020  1.090
 HE7  CAP  HAP1  single    0.970  0.020  1.090
 HE7  CAP  HAP2  single    0.970  0.020  1.090
 HE7  CAL  HAL1  single    0.970  0.020  1.090
 HE7  CAL  HAL2  single    0.970  0.020  1.090
 HE7  CAJ  HAJ1  single    0.970  0.020  1.090
 HE7  CAJ  HAJ2  single    0.970  0.020  1.090
 HE7  CAH  HAH   single    0.930  0.020  1.080
 HE7  OAD  HOAD  single    0.850  0.020  0.980
 HE7  CAF  HAF   single    0.930  0.020  1.080
 HE7  CAG  HAG   single    0.930  0.020  1.080

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
 HE7  CAI   CAR  OAC   111.56  3.000
 HE7  OAC   CAR  OAB   123.15  3.000
 HE7  CAI   CAR  OAB   125.30  3.000
 HE7  HOAC  OAC  CAR   109.94  3.000
 HE7  HAI2  CAI  HAI1  105.71  3.000
 HE7  HAI2  CAI  CAK   111.05  3.000
 HE7  HAI1  CAI  CAK   111.01  3.000
 HE7  HAI2  CAI  CAR   108.04  3.000
 HE7  HAI1  CAI  CAR   108.24  3.000
 HE7  CAK   CAI  CAR   112.51  3.000
 HE7  HAK2  CAK  HAK1  105.81  3.000
 HE7  HAK2  CAK  CAV   108.33  3.000
 HE7  HAK1  CAK  CAV   108.10  3.000
 HE7  HAK2  CAK  CAI   110.98  3.000
 HE7  HAK1  CAK  CAI   110.96  3.000
 HE7  CAV   CAK  CAI   112.39  3.000
 HE7  OAQ   CAV  OAE   123.93  3.000
 HE7  OAQ   CAV  CAK   111.04  3.000
 HE7  OAE   CAV  CAK   125.03  3.000
 HE7  CAW   OAQ  CAV   118.96  3.000
 HE7  HAW   CAW  CAM   109.97  3.000
 HE7  HAW   CAW  CBA   108.54  3.000
 HE7  CAM   CAW  CBA   104.84  3.000
 HE7  HAW   CAW  OAQ   108.59  3.000
 HE7  CBA   CAW  OAQ   110.64  3.000
 HE7  CAM   CAW  OAQ   114.12  3.000
 HE7  CAP   CBA  CAZ   108.85  3.000
 HE7  CAP   CBA  CAA   110.59  3.000
 HE7  CAZ   CBA  CAA   112.82  3.000
 HE7  CAP   CBA  CAW   115.35  3.000
 HE7  CAA   CBA  CAW   110.35  3.000
 HE7  CAZ   CBA  CAW    98.43  3.000
 HE7  HAA3  CAA  HAA2  106.87  3.000
 HE7  HAA3  CAA  HAA1  107.43  3.000
 HE7  HAA2  CAA  HAA1  106.87  3.000
 HE7  HAA3  CAA  CBA   112.69  3.000
 HE7  HAA2  CAA  CBA   112.10  3.000
 HE7  HAA1  CAA  CBA   110.58  3.000
 HE7  HAM2  CAM  HAM1  106.80  3.000
 HE7  HAM2  CAM  CAO   111.61  3.000
 HE7  HAM1  CAM  CAO   112.04  3.000
 HE7  HAM2  CAM  CAW   110.35  3.000
 HE7  HAM1  CAM  CAW   110.94  3.000
 HE7  CAO   CAM  CAW   105.17  3.000
 HE7  HAO2  CAO  HAO1  106.85  3.000
 HE7  HAO2  CAO  CAZ   110.86  3.000
 HE7  HAO1  CAO  CAZ   112.30  3.000
 HE7  HAO2  CAO  CAM   111.16  3.000
 HE7  HAO1  CAO  CAM   112.04  3.000
 HE7  CAZ   CAO  CAM   103.71  3.000
 HE7  HAZ   CAZ  CAY   106.45  3.000
 HE7  HAZ   CAZ  CAO   106.74  3.000
 HE7  CAY   CAZ  CAO   119.86  3.000
 HE7  HAZ   CAZ  CBA   106.24  3.000
 HE7  CAY   CAZ  CBA   112.95  3.000
 HE7  CAO   CAZ  CBA   103.75  3.000
 HE7  HAY   CAY  CAL   107.45  3.000
 HE7  HAY   CAY  CAX   108.99  3.000
 HE7  CAL   CAY  CAX   109.05  3.000
 HE7  HAY   CAY  CAZ   109.43  3.000
 HE7  CAX   CAY  CAZ   108.39  3.000
 HE7  CAL   CAY  CAZ   113.46  3.000
 HE7  HAX   CAX  CAU   106.97  3.000
 HE7  HAX   CAX  CAN   106.29  3.000
 HE7  CAU   CAX  CAN   113.87  3.000
 HE7  HAX   CAX  CAY   105.79  3.000
 HE7  CAU   CAX  CAY   111.50  3.000
 HE7  CAN   CAX  CAY   111.82  3.000
 HE7  HAN2  CAN  HAN1  105.96  3.000
 HE7  HAN2  CAN  CAP   110.70  3.000
 HE7  HAN1  CAN  CAP   107.88  3.000
 HE7  HAN2  CAN  CAX   109.56  3.000
 HE7  HAN1  CAN  CAX   110.07  3.000
 HE7  CAP   CAN  CAX   112.46  3.000
 HE7  HAP2  CAP  HAP1  106.61  3.000
 HE7  HAP2  CAP  CAN   108.81  3.000
 HE7  HAP1  CAP  CAN   109.73  3.000
 HE7  HAP2  CAP  CBA   108.96  3.000
 HE7  HAP1  CAP  CBA   111.11  3.000
 HE7  CAN   CAP  CBA   111.48  3.000
 HE7  HAL2  CAL  HAL1  106.65  3.000
 HE7  HAL2  CAL  CAJ   109.33  3.000
 HE7  HAL1  CAL  CAJ   110.45  3.000
 HE7  HAL2  CAL  CAY   110.95  3.000
 HE7  HAL1  CAL  CAY   109.38  3.000
 HE7  CAJ   CAL  CAY   110.03  3.000
 HE7  HAJ2  CAJ  HAJ1  105.74  3.000
 HE7  HAJ2  CAJ  CAT   108.31  3.000
 HE7  HAJ1  CAJ  CAT   109.53  3.000
 HE7  HAJ2  CAJ  CAL   108.88  3.000
 HE7  HAJ1  CAJ  CAL   110.61  3.000
 HE7  CAT   CAJ  CAL   113.45  3.000
 HE7  CAH   CAT  CAU   120.16  3.000
 HE7  CAH   CAT  CAJ   117.99  3.000
 HE7  CAU   CAT  CAJ   121.83  3.000
 HE7  CAG   CAU  CAT   117.53  3.000
 HE7  CAG   CAU  CAX   121.23  3.000
 HE7  CAT   CAU  CAX   121.20  3.000
 HE7  HAH   CAH  CAS   119.20  3.000
 HE7  HAH   CAH  CAT   119.46  3.000
 HE7  CAS   CAH  CAT   121.33  3.000
 HE7  CAF   CAS  OAD   122.78  3.000
 HE7  OAD   CAS  CAH   118.21  3.000
 HE7  CAF   CAS  CAH   119.02  3.000
 HE7  HOAD  OAD  CAS   110.06  3.000
 HE7  HAF   CAF  CAG   119.87  3.000
 HE7  HAF   CAF  CAS   120.65  3.000
 HE7  CAG   CAF  CAS   119.48  3.000
 HE7  HAG   CAG  CAF   117.47  3.000
 HE7  HAG   CAG  CAU   120.05  3.000
 HE7  CAF   CAG  CAU   122.48  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
 HE7  CONST_01  CAF   CAG  CAU  CAT    0.00   0.0  0
 HE7  CONST_02  CAF   CAS  CAH  CAT    0.00   0.0  0
 HE7  CONST_03  CAS   CAH  CAT  CAU    0.00   0.0  0
 HE7  CONST_04  CAS   CAF  CAG  CAU    0.00   0.0  0
 HE7  CONST_05  CAG   CAU  CAT  CAH    0.00   0.0  0
 HE7  CONST_06  CAG   CAF  CAS  CAH    0.00   0.0  0
 HE7  CONST_07  OAD   CAS  CAH  CAT  180.00   0.0  0
 HE7  CONST_08  CAG   CAF  CAS  OAD  180.00   0.0  0
 HE7  CONST_09  HAG   CAG  CAU  CAX    0.00   0.0  0
 HE7  CONST_10  HAH   CAH  CAT  CAJ    0.00   0.0  0
 HE7  CONST_11  HAF   CAF  CAG  CAU  180.00   0.0  0
 HE7  CONST_12  HOAC  OAC  CAR  OAB    0.00   0.0  0
 HE7  Var_01    CAZ   CAO  CAM  CAW    7.17  30.0  1
 HE7  Var_02    CAX   CAN  CAP  CBA  -53.50  30.0  1
 HE7  Var_03    CAT   CAJ  CAL  CAY   46.00  30.0  1
 HE7  Var_04    CAU   CAT  CAJ  CAL  -15.38  30.0  1
 HE7  Var_05    CAK   CAI  CAR  OAB    2.89  30.0  3
 HE7  Var_06    CAV   CAK  CAI  CAR  179.30  30.0  3
 HE7  Var_07    OAE   CAV  CAK  CAI    2.76  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
 HE7  chir_01  CAW  OAQ  CAM  CBA  negativ
 HE7  chir_02  CBA  CAP  CAZ  CAW  negativ
 HE7  chir_03  CAZ  CAO  CBA  CAY  positiv
 HE7  chir_04  CAY  CAZ  CAL  CAX  positiv
 HE7  chir_05  CAX  CAY  CAN  CAU  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
 HE7  plan-1  OAB   0.020
 HE7  plan-1  CAR   0.020
 HE7  plan-1  OAC   0.020
 HE7  plan-1  CAI   0.020
 HE7  plan-1  HOAC  0.020
 HE7  plan-2  CAX   0.020
 HE7  plan-2  CAJ   0.020
 HE7  plan-2  CAT   0.020
 HE7  plan-2  CAU   0.020
 HE7  plan-2  CAH   0.020
 HE7  plan-2  CAS   0.020
 HE7  plan-2  OAD   0.020
 HE7  plan-2  CAF   0.020
 HE7  plan-2  CAG   0.020
 HE7  plan-2  HAH   0.020
 HE7  plan-2  HAF   0.020
 HE7  plan-2  HAG   0.020
 HE7  plan-3  CAK   0.020
 HE7  plan-3  CAV   0.020
 HE7  plan-3  OAE   0.020
 HE7  plan-3  OAQ   0.020

