# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:02:53 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
#
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
 A93  A93  '4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate'  ligand  46  27  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A93
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
 A93  CAE   C  C     0   0.588  -2.9094   0.1653   0.0220
 A93  OAE   O  O     0  -0.414  -2.8994  -1.0354  -0.0276
 A93  CAQ   C  CR6   0  -0.069  -1.7032   1.0230   0.0544
 A93  CAI   C  CR16  0  -0.285  -1.7759   2.4130   0.1005
 A93  CAH   C  CR16  0  -0.216  -0.6007   3.1513   0.1258
 A93  CAJ   C  CR16  0  -0.326   0.6313   2.5221   0.1063
 A93  CAR   C  CR6   0   0.204   0.7255   1.1258   0.0597
 A93  CAM   C  CR16  0  -0.340  -0.4612   0.3945   0.0352
 A93  CAF   C  C1    0  -0.325   1.9935   0.4005   0.0369
 A93  CAG   C  C1    0  -0.305   3.2171   0.9481   0.0347
 A93  CAS   C  CR6   0   0.186   4.4905   0.2371   0.0141
 A93  CAL   C  CR16  0  -0.378   5.6743   0.9777   0.0216
 A93  CAO   C  CR6   0   0.027   6.9260   0.3807   0.0061
 A93  CAB   C  CH3   0  -0.713   8.1805   1.2021   0.0166
 A93  CAP   C  CR6   0   0.267   6.9905  -1.0147  -0.0187
 A93  OAD   O  OH1   0  -0.616   8.2222  -1.5645  -0.0318
 A93  CAN   C  CR6   0   0.035   5.8265  -1.7951  -0.0287
 A93  CAA   C  CH3   0  -0.774   5.9166  -3.2940  -0.0565
 A93  CAK   C  CR16  0  -0.407   4.5979  -1.1548  -0.0118
 A93  O3    O  O2    0  -0.511  -4.0437   0.8829   0.0543
 A93  HAI   H  HCR6  0   0.270  -2.7267   2.9264   0.1172
 A93  HAH   H  HCR6  0   0.269  -0.6491   4.2313   0.1616
 A93  HAJ   H  HCR6  0   0.264   1.5254   3.1313   0.1296
 A93  HAM   H  HCR6  0   0.262  -0.4108  -0.6869   0.0010
 A93  HAF   H  H     0   0.251   1.8931  -0.6803   0.0203
 A93  HAG   H  H     0   0.251   3.3112   2.0301   0.0492
 A93  HAL   H  HCR6  0   0.246   5.6171   2.0610   0.0406
 A93  HAB   H  HCH3  0   0.243   8.8000   0.9879   0.8892
 A93  HABA  H  HCH3  0   0.244   8.7973   1.0151  -0.8642
 A93  HABB  H  HCH3  0   0.243   7.9433   2.2648   0.0336
 A93  HOAD  H  HOH1  0   0.482   8.1772  -2.5267  -0.0471
 A93  HAA   H  HCH3  0   0.254   6.4430  -3.6906   0.8155
 A93  HAAA  H  HCH3  0   0.268   4.9237  -3.7390  -0.0606
 A93  HAAB  H  HCH3  0   0.254   6.4355  -3.6582  -0.9470
 A93  HAK   H  HCR6  0   0.249   3.7068  -1.7713  -0.0197
 A93  C18   C  CR6   0   0.355  -5.2438   0.1979   0.0170
 A93  C19   C  CR16  0  -0.291  -5.8728  -0.1303   1.2056
 A93  C20   C  CR16  0  -0.409  -7.1040  -0.7689   1.1742
 A93  C21   C  CR6   0   0.530  -7.6680  -1.0658  -0.0516
 A93  C22   C  CR16  0  -0.410  -7.0484  -0.7434  -1.2440
 A93  C23   C  CR16  0  -0.289  -5.8180  -0.1042  -1.2061
 A93  H16   H  HCR6  0   0.286  -5.4149   0.1148   2.1548
 A93  H17   H  HCR6  0   0.290  -7.6133  -1.0277   2.0928
 A93  F1    F  F     0  -0.313  -8.8585  -1.6832  -0.0858
 A93  H18   H  HCR6  0   0.290  -7.5148  -0.9838  -2.1900
 A93  H19   H  HCR6  0   0.286  -5.3186   0.1608  -2.1286

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
 A93  CAE  OAE   double    1.202  0.020  1.202
 A93  CAE  CAQ   single    1.480  0.020  1.480
 A93  CAE  O3    single    1.343  0.020  1.343
 A93  CAQ  CAI   aromatic  1.393  0.020  1.393
 A93  CAQ  CAM   aromatic  1.392  0.020  1.392
 A93  CAI  CAH   aromatic  1.388  0.020  1.388
 A93  CAI  HAI   single    0.930  0.020  1.080
 A93  CAH  CAJ   aromatic  1.384  0.020  1.384
 A93  CAH  HAH   single    0.930  0.020  1.080
 A93  CAJ  CAR   aromatic  1.400  0.020  1.400
 A93  CAJ  HAJ   single    0.930  0.020  1.080
 A93  CAR  CAM   aromatic  1.394  0.020  1.394
 A93  CAR  CAF   single    1.461  0.020  1.461
 A93  CAM  HAM   single    0.930  0.020  1.080
 A93  CAF  CAG   double    1.340  0.020  1.340
 A93  CAF  HAF   single    0.930  0.020  1.080
 A93  CAG  CAS   single    1.459  0.020  1.459
 A93  CAG  HAG   single    0.930  0.020  1.080
 A93  CAS  CAL   aromatic  1.396  0.020  1.396
 A93  CAS  CAK   aromatic  1.396  0.020  1.396
 A93  CAL  CAO   aromatic  1.387  0.020  1.387
 A93  CAL  HAL   single    0.930  0.020  1.080
 A93  CAO  CAB   single    1.500  0.020  1.500
 A93  CAO  CAP   aromatic  1.397  0.020  1.397
 A93  CAB  HAB   single    0.970  0.020  1.090
 A93  CAB  HABA  single    0.970  0.020  1.090
 A93  CAB  HABB  single    0.970  0.020  1.090
 A93  CAP  OAD   single    1.349  0.020  1.349
 A93  CAP  CAN   aromatic  1.401  0.020  1.401
 A93  OAD  HOAD  single    0.850  0.020  0.980
 A93  CAN  CAA   single    1.502  0.020  1.502
 A93  CAN  CAK   aromatic  1.386  0.020  1.386
 A93  CAA  HAA   single    0.970  0.020  1.090
 A93  CAA  HAAA  single    0.970  0.020  1.090
 A93  CAA  HAAB  single    0.970  0.020  1.090
 A93  CAK  HAK   single    0.930  0.020  1.080
 A93  C18  C19   aromatic  1.384  0.020  1.384
 A93  C19  C20   aromatic  1.387  0.020  1.387
 A93  C20  C21   aromatic  1.382  0.020  1.382
 A93  C21  C22   aromatic  1.382  0.020  1.382
 A93  C22  C23   aromatic  1.387  0.020  1.387
 A93  C18  C23   aromatic  1.385  0.020  1.385
 A93  C18  O3    single    1.382  0.020  1.382
 A93  C19  H16   single    0.930  0.020  1.080
 A93  C20  H17   single    0.930  0.020  1.080
 A93  C21  F1    single    1.342  0.020  1.342
 A93  C22  H18   single    0.930  0.020  1.080
 A93  C23  H19   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
 A93  O3    CAE  CAQ   112.22  3.000
 A93  O3    CAE  OAE   122.82  3.000
 A93  CAQ   CAE  OAE   124.96  3.000
 A93  CAM   CAQ  CAI   119.84  3.000
 A93  CAM   CAQ  CAE   117.72  3.000
 A93  CAI   CAQ  CAE   122.44  3.000
 A93  HAI   CAI  CAH   119.47  3.000
 A93  HAI   CAI  CAQ   121.37  3.000
 A93  CAH   CAI  CAQ   119.16  3.000
 A93  HAH   CAH  CAJ   119.63  3.000
 A93  HAH   CAH  CAI   119.59  3.000
 A93  CAJ   CAH  CAI   120.78  3.000
 A93  HAJ   CAJ  CAR   120.43  3.000
 A93  HAJ   CAJ  CAH   118.64  3.000
 A93  CAR   CAJ  CAH   120.92  3.000
 A93  CAF   CAR  CAM   118.56  3.000
 A93  CAF   CAR  CAJ   123.64  3.000
 A93  CAM   CAR  CAJ   117.80  3.000
 A93  HAM   CAM  CAR   118.99  3.000
 A93  HAM   CAM  CAQ   119.52  3.000
 A93  CAR   CAM  CAQ   121.49  3.000
 A93  HAF   CAF  CAG   119.41  3.000
 A93  HAF   CAF  CAR   114.47  3.000
 A93  CAG   CAF  CAR   126.12  3.000
 A93  HAG   CAG  CAS   114.21  3.000
 A93  HAG   CAG  CAF   119.07  3.000
 A93  CAS   CAG  CAF   126.72  3.000
 A93  CAK   CAS  CAL   117.62  3.000
 A93  CAK   CAS  CAG   123.59  3.000
 A93  CAL   CAS  CAG   118.79  3.000
 A93  HAL   CAL  CAO   118.53  3.000
 A93  HAL   CAL  CAS   119.01  3.000
 A93  CAO   CAL  CAS   122.46  3.000
 A93  CAP   CAO  CAB   120.57  3.000
 A93  CAP   CAO  CAL   118.15  3.000
 A93  CAB   CAO  CAL   121.27  3.000
 A93  HABB  CAB  HABA  107.63  3.000
 A93  HABB  CAB  HAB   107.62  3.000
 A93  HABA  CAB  HAB   106.91  3.000
 A93  HABB  CAB  CAO   110.64  3.000
 A93  HABA  CAB  CAO   111.92  3.000
 A93  HAB   CAB  CAO   111.89  3.000
 A93  CAN   CAP  OAD   122.10  3.000
 A93  CAN   CAP  CAO   121.19  3.000
 A93  OAD   CAP  CAO   116.71  3.000
 A93  HOAD  OAD  CAP   111.38  3.000
 A93  CAK   CAN  CAA   120.97  3.000
 A93  CAK   CAN  CAP   118.63  3.000
 A93  CAA   CAN  CAP   120.40  3.000
 A93  HAAB  CAA  HAAA  107.09  3.000
 A93  HAAB  CAA  HAA   107.48  3.000
 A93  HAAA  CAA  HAA   107.10  3.000
 A93  HAAB  CAA  CAN   112.09  3.000
 A93  HAAA  CAA  CAN   110.70  3.000
 A93  HAA   CAA  CAN   112.10  3.000
 A93  HAK   CAK  CAN   117.79  3.000
 A93  HAK   CAK  CAS   120.27  3.000
 A93  CAN   CAK  CAS   121.94  3.000
 A93  C18   O3   CAE   117.90  3.000
 A93  C23   C18  C19   121.22  3.000
 A93  C23   C18  O3    119.48  3.000
 A93  C19   C18  O3    119.26  3.000
 A93  H16   C19  C20   119.99  3.000
 A93  H16   C19  C18   120.48  3.000
 A93  C20   C19  C18   119.54  3.000
 A93  H17   C20  C21   120.65  3.000
 A93  H17   C20  C19   120.58  3.000
 A93  C21   C20  C19   118.77  3.000
 A93  F1    C21  C22   118.90  3.000
 A93  F1    C21  C20   118.93  3.000
 A93  C22   C21  C20   122.17  3.000
 A93  H18   C22  C23   120.58  3.000
 A93  H18   C22  C21   120.62  3.000
 A93  C23   C22  C21   118.79  3.000
 A93  H19   C23  C22   119.93  3.000
 A93  H19   C23  C18   120.55  3.000
 A93  C22   C23  C18   119.52  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
 A93  CONST_01  CAJ  CAH  CAI  CAQ     0.00   0.0  0
 A93  CONST_02  CAJ  CAR  CAM  CAQ     0.00   0.0  0
 A93  CONST_03  CAR  CAM  CAQ  CAI     0.00   0.0  0
 A93  CONST_04  CAR  CAJ  CAH  CAI     0.00   0.0  0
 A93  CONST_05  CAM  CAQ  CAI  CAH     0.00   0.0  0
 A93  CONST_06  CAM  CAR  CAJ  CAH     0.00   0.0  0
 A93  CONST_07  CAP  CAO  CAL  CAS     0.00   0.0  0
 A93  CONST_08  CAP  CAN  CAK  CAS     0.00   0.0  0
 A93  CONST_09  CAN  CAK  CAS  CAL     0.00   0.0  0
 A93  CONST_10  CAN  CAP  CAO  CAL     0.00   0.0  0
 A93  CONST_11  CAK  CAS  CAL  CAO     0.00   0.0  0
 A93  CONST_12  CAK  CAN  CAP  CAO     0.00   0.0  0
 A93  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 A93  CONST_14  C21  C22  C23  C18     0.00   0.0  0
 A93  CONST_15  C22  C23  C18  C19     0.00   0.0  0
 A93  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 A93  CONST_17  C23  C18  C19  C20     0.00   0.0  0
 A93  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 A93  CONST_19  CAH  CAI  CAQ  CAE   180.00   0.0  0
 A93  CONST_20  CAR  CAM  CAQ  CAE   180.00   0.0  0
 A93  CONST_21  CAF  CAR  CAM  CAQ   180.00   0.0  0
 A93  CONST_22  CAF  CAR  CAJ  CAH   180.00   0.0  0
 A93  CONST_23  CAO  CAL  CAS  CAG   180.00   0.0  0
 A93  CONST_24  CAN  CAK  CAS  CAG   180.00   0.0  0
 A93  CONST_25  CAB  CAO  CAL  CAS   180.00   0.0  0
 A93  CONST_26  CAA  CAN  CAK  CAS   180.00   0.0  0
 A93  CONST_27  OAD  CAP  CAO  CAL   180.00   0.0  0
 A93  CONST_28  CAA  CAN  CAP  CAO   180.00   0.0  0
 A93  CONST_29  CAN  CAP  CAO  CAB   180.00   0.0  0
 A93  CONST_30  CAK  CAN  CAP  OAD   180.00   0.0  0
 A93  CONST_31  C20  C19  C18  O3    180.00   0.0  0
 A93  CONST_32  C22  C23  C18  O3    180.00   0.0  0
 A93  CONST_33  F1   C21  C20  C19   180.00   0.0  0
 A93  CONST_34  F1   C21  C22  C23   180.00   0.0  0
 A93  CONST_35  HAH  CAH  CAI  CAQ   180.00   0.0  0
 A93  CONST_36  HAM  CAM  CAQ  CAI   180.00   0.0  0
 A93  CONST_37  HAJ  CAJ  CAH  CAI   180.00   0.0  0
 A93  CONST_38  HAI  CAI  CAH  CAJ   180.00   0.0  0
 A93  CONST_39  HAK  CAK  CAS  CAL   180.00   0.0  0
 A93  CONST_40  HAL  CAL  CAO  CAP   180.00   0.0  0
 A93  CONST_41  H17  C20  C19  C18   180.00   0.0  0
 A93  CONST_42  H18  C22  C23  C18   180.00   0.0  0
 A93  CONST_43  H19  C23  C18  C19   180.00   0.0  0
 A93  CONST_44  H16  C19  C20  C21   180.00   0.0  0
 A93  Var_01    CAS  CAG  CAF  CAR   179.90   0.0  2
 A93  Var_02    C19  C18  O3   CAE    93.65  30.0  2
 A93  Var_03    CAI  CAQ  CAE  OAE   179.44  30.0  2
 A93  Var_04    CAG  CAF  CAR  CAJ    -1.17  30.0  2
 A93  Var_05    CAL  CAS  CAG  CAF  -179.69  30.0  2
 A93  Var_06    HAB  CAB  CAO  CAL   119.81  30.0  2
 A93  Var_07    HAA  CAA  CAN  CAP    60.46  30.0  2

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
 A93  plan-1  CAE  0.020
 A93  plan-1  CAQ  0.020
 A93  plan-1  CAI  0.020
 A93  plan-1  CAH  0.020
 A93  plan-1  CAJ  0.020
 A93  plan-1  CAR  0.020
 A93  plan-1  CAM  0.020
 A93  plan-1  CAF  0.020
 A93  plan-1  HAI  0.020
 A93  plan-1  HAH  0.020
 A93  plan-1  HAJ  0.020
 A93  plan-1  HAM  0.020
 A93  plan-2  CAG  0.020
 A93  plan-2  CAS  0.020
 A93  plan-2  CAL  0.020
 A93  plan-2  CAO  0.020
 A93  plan-2  CAB  0.020
 A93  plan-2  CAP  0.020
 A93  plan-2  OAD  0.020
 A93  plan-2  CAN  0.020
 A93  plan-2  CAA  0.020
 A93  plan-2  CAK  0.020
 A93  plan-2  HAL  0.020
 A93  plan-2  HAK  0.020
 A93  plan-3  O3   0.020
 A93  plan-3  C18  0.020
 A93  plan-3  C19  0.020
 A93  plan-3  C20  0.020
 A93  plan-3  C21  0.020
 A93  plan-3  C22  0.020
 A93  plan-3  C23  0.020
 A93  plan-3  H16  0.020
 A93  plan-3  H17  0.020
 A93  plan-3  F1   0.020
 A93  plan-3  H18  0.020
 A93  plan-3  H19  0.020
 A93  plan-4  CAE  0.020
 A93  plan-4  OAE  0.020
 A93  plan-4  CAQ  0.020
 A93  plan-4  O3   0.020
 A93  plan-5  CAR  0.020
 A93  plan-5  CAF  0.020
 A93  plan-5  CAG  0.020
 A93  plan-5  CAS  0.020
 A93  plan-5  HAF  0.020
 A93  plan-5  HAG  0.020

