# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 16:26:04 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)C(=C(/CC)c2ccc(O)cc2)/c3ccc(O)cc3
#
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
 Q97  Q97  4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol  ligand  51  27  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q97
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
 Q97  CAA   C  CH3   0  -0.682   4.9817   4.7159   0.3858
 Q97  CAB   C  CH3   0  -0.659  -2.4373  -2.6022   1.8447
 Q97  CAE   C  CR16  0  -0.322   2.2257  -3.8857   0.7885
 Q97  CAF   C  CR16  0  -0.368   2.6368  -2.5823  -1.1857
 Q97  CAG   C  CR16  0  -0.373  -4.0773   1.6860   0.7221
 Q97  CAH   C  CR16  0  -0.330  -4.5036   0.4320  -1.2840
 Q97  CAI   C  CR16  0  -0.335   1.0883   2.5474  -1.0744
 Q97  CAJ   C  CR16  0  -0.371   2.1132   1.5268   0.8461
 Q97  CAK   C  CR16  0  -0.298   0.9711  -3.3082   0.8955
 Q97  CAL   C  CR16  0  -0.267   1.3836  -2.0082  -1.0580
 Q97  CAM   C  CR16  0  -0.273  -2.8201   1.1084   0.8054
 Q97  CAN   C  CR16  0  -0.281  -3.2465  -0.1411  -1.1804
 Q97  CAO   C  CR16  0  -0.274   0.0829   1.6005  -1.0366
 Q97  CAP   C  CR16  0  -0.266   1.1002   0.5771   0.8600
 Q97  CAQ   C  CH2   0  -0.187   4.0981   3.5384   0.7227
 Q97  CAR   C  CH2   0  -0.521  -1.9631  -2.6918   0.3944
 Q97  OAS   O  O2    0  -0.472   3.0505   3.4856  -0.2350
 Q97  CAU   C  C     0   0.042  -1.0227  -0.4129  -0.0428
 Q97  CAV   C  CR6   0   0.337   3.0726  -3.5218  -0.2546
 Q97  CAW   C  CR6   0   0.342  -4.9297   1.3493  -0.3270
 Q97  CAX   C  CR6   0   0.370   2.1177   2.5200  -0.1308
 Q97  CAY   C  CR6   0   0.008   0.5256  -2.3429  -0.0097
 Q97  CAZ   C  CR6   0   0.016  -2.3839   0.1737  -0.1314
 Q97  CBA   C  CR6   0   0.004   0.0744   0.5823  -0.0795
 Q97  HAA   H  HCH3  0   0.237   5.7889   4.7829   1.1145
 Q97  HAAA  H  HCH3  0   0.235   5.4306   4.6094  -0.6018
 Q97  HAAB  H  HCH3  0   0.234   4.4258   5.6533   0.4154
 Q97  HAB   H  HCH3  0   0.230  -3.2494  -3.3066   2.0298
 Q97  HABA  H  HCH3  0   0.224  -1.6360  -2.8304   2.5487
 Q97  HABB  H  HCH3  0   0.231  -2.8019  -1.6011   2.0752
 Q97  HOAC  H  HOH1  0   0.473   4.7777  -3.7677  -1.0783
 Q97  HOAD  H  HOH1  0   0.474  -6.3343   2.5135   0.2411
 Q97  HAE   H  HCR6  0   0.260   2.5498  -4.6205   1.5153
 Q97  HAF   H  HCR6  0   0.267   3.2739  -2.2999  -2.0166
 Q97  HAG   H  HCR6  0   0.269  -4.3915   2.3998   1.4758
 Q97  HAH   H  HCR6  0   0.261  -5.1545   0.1737  -2.1102
 Q97  HAI   H  HCR6  0   0.257   1.0813   3.3210  -1.8323
 Q97  HAJ   H  HCR6  0   0.274   2.8789   1.4755   1.6079
 Q97  HAK   H  HCR6  0   0.249   0.3396  -3.6174   1.7193
 Q97  HAL   H  HCR6  0   0.251   1.0653  -1.2877  -1.8004
 Q97  HAM   H  HCR6  0   0.249  -2.1688   1.3918   1.6237
 Q97  HAN   H  HCR6  0   0.254  -2.9277  -0.8426  -1.9423
 Q97  HAO   H  HCR6  0   0.245  -0.7078   1.6499  -1.7755
 Q97  HAP   H  HCR6  0   0.249   1.1138  -0.1807   1.6328
 Q97  HAQ   H  HCH2  0   0.223   4.6780   2.6093   0.7044
 Q97  HAQA  H  HCH2  0   0.223   3.6844   3.6487   1.7309
 Q97  HAR   H  HCH2  0   0.237  -1.6507  -3.7142   0.1757
 Q97  HARA  H  HCH2  0   0.255  -2.8102  -2.4942  -0.2624
 Q97  OAD   O  OH1   0  -0.633  -6.1611   1.8812  -0.4650
 Q97  CAT   C  C     0   0.069  -0.8222  -1.7396   0.0948
 Q97  OAC   O  OH1   0  -0.633   4.2854  -4.1082  -0.3231

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
 Q97  CAA  CAQ   single    1.510  0.020  1.510
 Q97  CAB  CAR   single    1.528  0.020  1.528
 Q97  OAC  CAV   single    1.349  0.020  1.349
 Q97  OAD  CAW   single    1.348  0.020  1.348
 Q97  CAE  CAK   aromatic  1.385  0.020  1.385
 Q97  CAE  CAV   aromatic  1.392  0.020  1.392
 Q97  CAF  CAL   aromatic  1.384  0.020  1.384
 Q97  CAF  CAV   aromatic  1.393  0.020  1.393
 Q97  CAG  CAM   aromatic  1.386  0.020  1.386
 Q97  CAG  CAW   aromatic  1.393  0.020  1.393
 Q97  CAH  CAN   aromatic  1.385  0.020  1.385
 Q97  CAH  CAW   aromatic  1.392  0.020  1.392
 Q97  CAI  CAO   aromatic  1.382  0.020  1.382
 Q97  CAI  CAX   aromatic  1.397  0.020  1.397
 Q97  CAJ  CAP   aromatic  1.389  0.020  1.389
 Q97  CAJ  CAX   aromatic  1.393  0.020  1.393
 Q97  CAK  CAY   aromatic  1.396  0.020  1.396
 Q97  CAL  CAY   aromatic  1.395  0.020  1.395
 Q97  CAM  CAZ   aromatic  1.393  0.020  1.393
 Q97  CAN  CAZ   aromatic  1.394  0.020  1.394
 Q97  CAO  CBA   aromatic  1.397  0.020  1.397
 Q97  CAP  CBA   aromatic  1.391  0.020  1.391
 Q97  CAQ  OAS   single    1.420  0.020  1.420
 Q97  CAR  CAT   single    1.516  0.020  1.516
 Q97  OAS  CAX   single    1.347  0.020  1.347
 Q97  CAT  CAU   double    1.349  0.020  1.349
 Q97  CAT  CAY   single    1.480  0.020  1.480
 Q97  CAU  CAZ   single    1.485  0.020  1.485
 Q97  CAU  CBA   single    1.482  0.020  1.482
 Q97  CAA  HAA   single    0.970  0.020  1.090
 Q97  CAA  HAAA  single    0.970  0.020  1.090
 Q97  CAA  HAAB  single    0.970  0.020  1.090
 Q97  CAB  HAB   single    0.970  0.020  1.090
 Q97  CAB  HABA  single    0.970  0.020  1.090
 Q97  CAB  HABB  single    0.970  0.020  1.090
 Q97  OAC  HOAC  single    0.850  0.020  0.980
 Q97  OAD  HOAD  single    0.850  0.020  0.980
 Q97  CAE  HAE   single    0.930  0.020  1.080
 Q97  CAF  HAF   single    0.930  0.020  1.080
 Q97  CAG  HAG   single    0.930  0.020  1.080
 Q97  CAH  HAH   single    0.930  0.020  1.080
 Q97  CAI  HAI   single    0.930  0.020  1.080
 Q97  CAJ  HAJ   single    0.930  0.020  1.080
 Q97  CAK  HAK   single    0.930  0.020  1.080
 Q97  CAL  HAL   single    0.930  0.020  1.080
 Q97  CAM  HAM   single    0.930  0.020  1.080
 Q97  CAN  HAN   single    0.930  0.020  1.080
 Q97  CAO  HAO   single    0.930  0.020  1.080
 Q97  CAP  HAP   single    0.930  0.020  1.080
 Q97  CAQ  HAQ   single    0.970  0.020  1.090
 Q97  CAQ  HAQA  single    0.970  0.020  1.090
 Q97  CAR  HAR   single    0.970  0.020  1.090
 Q97  CAR  HARA  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
 Q97  HAAB  CAA  HAAA  108.57  3.000
 Q97  HAAB  CAA  HAA   107.87  3.000
 Q97  HAAA  CAA  HAA   107.87  3.000
 Q97  HAAB  CAA  CAQ   111.47  3.000
 Q97  HAAA  CAA  CAQ   111.52  3.000
 Q97  HAA   CAA  CAQ   109.41  3.000
 Q97  HABB  CAB  HABA  107.55  3.000
 Q97  HABB  CAB  HAB   107.95  3.000
 Q97  HABA  CAB  HAB   107.59  3.000
 Q97  HABB  CAB  CAR   110.99  3.000
 Q97  HABA  CAB  CAR   111.85  3.000
 Q97  HAB   CAB  CAR   110.74  3.000
 Q97  HAE   CAE  CAV   119.88  3.000
 Q97  HAE   CAE  CAK   120.13  3.000
 Q97  CAV   CAE  CAK   119.99  3.000
 Q97  HAF   CAF  CAV   120.27  3.000
 Q97  HAF   CAF  CAL   119.64  3.000
 Q97  CAV   CAF  CAL   120.09  3.000
 Q97  HAG   CAG  CAW   120.34  3.000
 Q97  HAG   CAG  CAM   119.69  3.000
 Q97  CAW   CAG  CAM   119.97  3.000
 Q97  HAH   CAH  CAW   119.84  3.000
 Q97  HAH   CAH  CAN   120.25  3.000
 Q97  CAW   CAH  CAN   119.92  3.000
 Q97  HAI   CAI  CAX   119.44  3.000
 Q97  HAI   CAI  CAO   120.26  3.000
 Q97  CAX   CAI  CAO   120.29  3.000
 Q97  HAJ   CAJ  CAX   121.70  3.000
 Q97  HAJ   CAJ  CAP   118.50  3.000
 Q97  CAX   CAJ  CAP   119.80  3.000
 Q97  HAK   CAK  CAY   120.30  3.000
 Q97  HAK   CAK  CAE   117.89  3.000
 Q97  CAY   CAK  CAE   121.81  3.000
 Q97  HAL   CAL  CAY   119.61  3.000
 Q97  HAL   CAL  CAF   118.62  3.000
 Q97  CAY   CAL  CAF   121.77  3.000
 Q97  HAM   CAM  CAZ   119.67  3.000
 Q97  HAM   CAM  CAG   118.78  3.000
 Q97  CAZ   CAM  CAG   121.54  3.000
 Q97  HAN   CAN  CAZ   119.55  3.000
 Q97  HAN   CAN  CAH   118.83  3.000
 Q97  CAZ   CAN  CAH   121.62  3.000
 Q97  HAO   CAO  CBA   119.73  3.000
 Q97  HAO   CAO  CAI   118.77  3.000
 Q97  CBA   CAO  CAI   121.50  3.000
 Q97  HAP   CAP  CBA   119.61  3.000
 Q97  HAP   CAP  CAJ   118.47  3.000
 Q97  CBA   CAP  CAJ   121.91  3.000
 Q97  HAQA  CAQ  HAQ   107.50  3.000
 Q97  HAQA  CAQ  OAS   110.24  3.000
 Q97  HAQ   CAQ  OAS   110.34  3.000
 Q97  HAQA  CAQ  CAA   110.35  3.000
 Q97  HAQ   CAQ  CAA   110.35  3.000
 Q97  OAS   CAQ  CAA   108.06  3.000
 Q97  HARA  CAR  HAR   105.76  3.000
 Q97  HARA  CAR  CAT   110.61  3.000
 Q97  HAR   CAR  CAT   109.47  3.000
 Q97  HARA  CAR  CAB   108.67  3.000
 Q97  HAR   CAR  CAB   109.51  3.000
 Q97  CAT   CAR  CAB   112.59  3.000
 Q97  CAX   OAS  CAQ   119.04  3.000
 Q97  CBA   CAU  CAZ   114.33  3.000
 Q97  CBA   CAU  CAT   123.58  3.000
 Q97  CAZ   CAU  CAT   122.07  3.000
 Q97  CAF   CAV  CAE   119.14  3.000
 Q97  CAF   CAV  OAC   122.73  3.000
 Q97  CAE   CAV  OAC   118.12  3.000
 Q97  CAH   CAW  CAG   119.31  3.000
 Q97  CAH   CAW  OAD   117.96  3.000
 Q97  CAG   CAW  OAD   122.72  3.000
 Q97  OAS   CAX  CAJ   124.59  3.000
 Q97  OAS   CAX  CAI   116.38  3.000
 Q97  CAJ   CAX  CAI   119.03  3.000
 Q97  CAT   CAY  CAL   121.00  3.000
 Q97  CAT   CAY  CAK   121.77  3.000
 Q97  CAL   CAY  CAK   117.17  3.000
 Q97  CAU   CAZ  CAN   121.52  3.000
 Q97  CAU   CAZ  CAM   120.79  3.000
 Q97  CAN   CAZ  CAM   117.63  3.000
 Q97  CAU   CBA  CAP   121.79  3.000
 Q97  CAU   CBA  CAO   120.72  3.000
 Q97  CAP   CBA  CAO   117.44  3.000
 Q97  HOAD  OAD  CAW   110.36  3.000
 Q97  CAY   CAT  CAU   121.94  3.000
 Q97  CAY   CAT  CAR   116.30  3.000
 Q97  CAU   CAT  CAR   121.74  3.000
 Q97  HOAC  OAC  CAV   110.22  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
 Q97  CONST_01  CAL  CAY  CAK  CAE     0.00   0.0  0
 Q97  CONST_02  CAL  CAF  CAV  CAE     0.00   0.0  0
 Q97  CONST_03  CAK  CAY  CAL  CAF     0.00   0.0  0
 Q97  CONST_04  CAK  CAE  CAV  CAF     0.00   0.0  0
 Q97  CONST_05  CAN  CAZ  CAM  CAG     0.00   0.0  0
 Q97  CONST_06  CAN  CAH  CAW  CAG     0.00   0.0  0
 Q97  CONST_07  CAM  CAZ  CAN  CAH     0.00   0.0  0
 Q97  CONST_08  CAM  CAG  CAW  CAH     0.00   0.0  0
 Q97  CONST_09  CAP  CBA  CAO  CAI     0.00   0.0  0
 Q97  CONST_10  CAP  CAJ  CAX  CAI     0.00   0.0  0
 Q97  CONST_11  CAO  CBA  CAP  CAJ     0.00   0.0  0
 Q97  CONST_12  CAO  CAI  CAX  CAJ     0.00   0.0  0
 Q97  CONST_13  CAY  CAK  CAE  CAV     0.00   0.0  0
 Q97  CONST_14  CAY  CAL  CAF  CAV     0.00   0.0  0
 Q97  CONST_15  CAZ  CAM  CAG  CAW     0.00   0.0  0
 Q97  CONST_16  CAZ  CAN  CAH  CAW     0.00   0.0  0
 Q97  CONST_17  CBA  CAO  CAI  CAX     0.00   0.0  0
 Q97  CONST_18  CBA  CAP  CAJ  CAX     0.00   0.0  0
 Q97  CONST_19  CAK  CAE  CAV  OAC   180.00   0.0  0
 Q97  CONST_20  CAL  CAF  CAV  OAC   180.00   0.0  0
 Q97  CONST_21  CAM  CAG  CAW  OAD   180.00   0.0  0
 Q97  CONST_22  CAN  CAH  CAW  OAD   180.00   0.0  0
 Q97  CONST_23  CAT  CAY  CAK  CAE   180.00   0.0  0
 Q97  CONST_24  CAT  CAY  CAL  CAF   180.00   0.0  0
 Q97  CONST_25  CAU  CAZ  CAM  CAG   180.00   0.0  0
 Q97  CONST_26  CAU  CAZ  CAN  CAH   180.00   0.0  0
 Q97  CONST_27  CAU  CBA  CAO  CAI   180.00   0.0  0
 Q97  CONST_28  CAU  CBA  CAP  CAJ   180.00   0.0  0
 Q97  CONST_29  OAS  CAX  CAI  CAO   180.00   0.0  0
 Q97  CONST_30  OAS  CAX  CAJ  CAP   180.00   0.0  0
 Q97  CONST_31  HAF  CAF  CAV  CAE   180.00   0.0  0
 Q97  CONST_32  HAE  CAE  CAV  CAF   180.00   0.0  0
 Q97  CONST_33  HAH  CAH  CAW  CAG   180.00   0.0  0
 Q97  CONST_34  HAG  CAG  CAW  CAH   180.00   0.0  0
 Q97  CONST_35  HAJ  CAJ  CAX  CAI   180.00   0.0  0
 Q97  CONST_36  HAI  CAI  CAX  CAJ   180.00   0.0  0
 Q97  CONST_37  HAL  CAL  CAY  CAK   180.00   0.0  0
 Q97  CONST_38  HAK  CAK  CAY  CAL   180.00   0.0  0
 Q97  CONST_39  HAN  CAN  CAZ  CAM   180.00   0.0  0
 Q97  CONST_40  HAM  CAM  CAZ  CAN   180.00   0.0  0
 Q97  CONST_41  HAP  CAP  CBA  CAO   180.00   0.0  0
 Q97  CONST_42  HAO  CAO  CBA  CAP   180.00   0.0  0
 Q97  Var_01    CBA  CAU  CAZ  CAM   -58.15  30.0  2
 Q97  Var_02    CAZ  CAU  CBA  CAO   -47.07  30.0  3
 Q97  Var_03    CAR  CAT  CAY  CAK   -43.21  30.0  2
 Q97  Var_04    CAY  CAT  CAR  CAB   104.20  30.0  3
 Q97  Var_05    HAQ  CAQ  OAS  CAX    60.08  30.0  2
 Q97  Var_06    HAA  CAA  CAQ  OAS   179.44  30.0  3
 Q97  Var_07    HAB  CAB  CAR  CAT  -179.35  30.0  3

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
 Q97  plan-1  CAE  0.020
 Q97  plan-1  CAF  0.020
 Q97  plan-1  CAK  0.020
 Q97  plan-1  CAL  0.020
 Q97  plan-1  CAV  0.020
 Q97  plan-1  CAY  0.020
 Q97  plan-1  HAE  0.020
 Q97  plan-1  HAF  0.020
 Q97  plan-1  HAK  0.020
 Q97  plan-1  HAL  0.020
 Q97  plan-1  CAT  0.020
 Q97  plan-1  OAC  0.020
 Q97  plan-2  CAG  0.020
 Q97  plan-2  CAH  0.020
 Q97  plan-2  CAM  0.020
 Q97  plan-2  CAN  0.020
 Q97  plan-2  CAU  0.020
 Q97  plan-2  CAW  0.020
 Q97  plan-2  CAZ  0.020
 Q97  plan-2  HAG  0.020
 Q97  plan-2  HAH  0.020
 Q97  plan-2  HAM  0.020
 Q97  plan-2  HAN  0.020
 Q97  plan-2  OAD  0.020
 Q97  plan-3  CAI  0.020
 Q97  plan-3  CAJ  0.020
 Q97  plan-3  CAO  0.020
 Q97  plan-3  CAP  0.020
 Q97  plan-3  OAS  0.020
 Q97  plan-3  CAU  0.020
 Q97  plan-3  CAX  0.020
 Q97  plan-3  CBA  0.020
 Q97  plan-3  HAI  0.020
 Q97  plan-3  HAJ  0.020
 Q97  plan-3  HAO  0.020
 Q97  plan-3  HAP  0.020
 Q97  plan-4  CAR  0.020
 Q97  plan-4  CAU  0.020
 Q97  plan-4  CAY  0.020
 Q97  plan-4  CAZ  0.020
 Q97  plan-4  CBA  0.020
 Q97  plan-4  CAT  0.020

