# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:44:01 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (2E)-3-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenyl}prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(/c1ccccc1)=C(\c2ccccc2)c3ccc(\C=C\C(O)=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
 GW5  GW5  '(2E)-3-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenyl}prop-2-enoic acid'  ligand  49  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GW5
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
 GW5  C21   C  CR16  0  -0.304  -1.5146  -3.4368   0.8446
 GW5  C22   C  CR16  0  -0.238  -0.7272  -4.5682   0.6859
 GW5  C23   C  CR16  0  -0.271   0.1237  -4.6813  -0.4057
 GW5  C24   C  CR16  0  -0.237   0.1751  -3.6545  -1.3396
 GW5  C25   C  CR16  0  -0.278  -0.6053  -2.5206  -1.1740
 GW5  C20   C  CR6   0   0.013  -1.4529  -2.3864  -0.0729
 GW5  C3    C  C     0   0.080  -2.3079  -1.1860   0.0767
 GW5  C2    C  CH2   0  -0.521  -3.7724  -1.4403   0.3619
 GW5  C1    C  CH3   0  -0.661  -4.1307  -1.2358   1.8343
 GW5  C4    C  C     0   0.043  -1.8085   0.0604  -0.0261
 GW5  C5    C  CR6   0   0.024  -2.6854   1.2606  -0.0478
 GW5  C6    C  CR16  0  -0.282  -2.6326   2.1913   0.9892
 GW5  C7    C  CR16  0  -0.244  -3.4302   3.3262   0.9624
 GW5  C8    C  CR16  0  -0.264  -4.2816   3.5555  -0.1115
 GW5  C9    C  CR16  0  -0.247  -4.3284   2.6440  -1.1578
 GW5  C10   C  CR16  0  -0.287  -3.5348   1.5052  -1.1251
 GW5  C11   C  CR6   0   0.024  -0.3608   0.3601  -0.1024
 GW5  C19   C  CR16  0  -0.279   0.1212   1.2755  -1.0374
 GW5  C18   C  CR16  0  -0.285   1.4726   1.5642  -1.1143
 GW5  C12   C  CR16  0  -0.255   0.5532  -0.2207   0.7832
 GW5  C13   C  CR16  0  -0.297   1.8988   0.0771   0.7171
 GW5  C14   C  CR6   0   0.130   2.3883   0.9700  -0.2429
 GW5  C15   C  C1    0  -0.213   3.7965   1.3144  -0.3729
 GW5  C16   C  C1    0  -0.423   4.8100   0.8432   0.3642
 GW5  C17   C  C     0   0.535   6.1878   1.2861   0.1092
 GW5  O2    O  OH1   0  -0.604   7.0483   0.7029   0.9398
 GW5  O1    O  O     0  -0.452   6.5269   2.0789  -0.7405
 GW5  H21   H  HCR6  0   0.252  -2.1707  -3.3709   1.7036
 GW5  H22   H  HCR6  0   0.256  -0.7818  -5.3644   1.4169
 GW5  H23   H  HCR6  0   0.255   0.7338  -5.5662  -0.5327
 GW5  H24   H  HCR6  0   0.254   0.8212  -3.7381  -2.2042
 GW5  H25   H  HCR6  0   0.251  -0.5645  -1.7337  -1.9164
 GW5  H21A  H  HCH2  0   0.259  -4.3955  -0.7821  -0.2437
 GW5  H22A  H  HCH2  0   0.243  -4.0277  -2.4576   0.0604
 GW5  H11   H  HCH3  0   0.234  -5.1884  -1.4412   2.0015
 GW5  H12A  H  HCH3  0   0.229  -3.5595  -1.8947   2.4889
 GW5  H13A  H  HCH3  0   0.232  -3.9347  -0.2104   2.1487
 GW5  H6    H  HCR6  0   0.250  -1.9638   2.0226   1.8247
 GW5  H7    H  HCR6  0   0.256  -3.3854   4.0340   1.7800
 GW5  H8    H  HCR6  0   0.256  -4.9004   4.4432  -0.1346
 GW5  H9    H  HCR6  0   0.256  -4.9805   2.8205  -2.0036
 GW5  H10   H  HCR6  0   0.256  -3.5684   0.8001  -1.9469
 GW5  H19   H  HCR6  0   0.255  -0.5638   1.7579  -1.7236
 GW5  H18   H  HCR6  0   0.260   1.8267   2.2629  -1.8629
 GW5  H12   H  HCR6  0   0.257   0.2007  -0.9094   1.5398
 GW5  H13   H  HCR6  0   0.256   2.5701  -0.3919   1.4250
 GW5  H15   H  H     0   0.269   4.0249   2.0277  -1.1594
 GW5  H16   H  H     0   0.281   4.6586   0.1265   1.1618
 GW5  HO2   H  HOH1  0   0.480   7.9476   1.0093   0.7518

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
 GW5  C21  C22   aromatic  1.388  0.020  1.388
 GW5  C21  C20   aromatic  1.396  0.020  1.396
 GW5  C21  H21   single    0.930  0.020  1.080
 GW5  C22  C23   aromatic  1.389  0.020  1.389
 GW5  C22  H22   single    0.930  0.020  1.080
 GW5  C23  C24   aromatic  1.389  0.020  1.389
 GW5  C23  H23   single    0.930  0.020  1.080
 GW5  C24  C25   aromatic  1.386  0.020  1.386
 GW5  C24  H24   single    0.930  0.020  1.080
 GW5  C25  C20   aromatic  1.396  0.020  1.396
 GW5  C25  H25   single    0.930  0.020  1.080
 GW5  C20  C3    single    1.481  0.020  1.481
 GW5  C3   C2    single    1.514  0.020  1.514
 GW5  C3   C4    double    1.347  0.020  1.347
 GW5  C2   C1    single    1.529  0.020  1.529
 GW5  C2   H21A  single    0.970  0.020  1.090
 GW5  C2   H22A  single    0.970  0.020  1.090
 GW5  C1   H11   single    0.970  0.020  1.090
 GW5  C1   H12A  single    0.970  0.020  1.090
 GW5  C1   H13A  single    0.970  0.020  1.090
 GW5  C4   C5    single    1.487  0.020  1.487
 GW5  C4   C11   single    1.480  0.020  1.480
 GW5  C5   C6    aromatic  1.394  0.020  1.394
 GW5  C5   C10   aromatic  1.394  0.020  1.394
 GW5  C6   C7    aromatic  1.387  0.020  1.387
 GW5  C6   H6    single    0.930  0.020  1.080
 GW5  C7   C8    aromatic  1.390  0.020  1.390
 GW5  C7   H7    single    0.930  0.020  1.080
 GW5  C8   C9    aromatic  1.388  0.020  1.388
 GW5  C8   H8    single    0.930  0.020  1.080
 GW5  C9   C10   aromatic  1.388  0.020  1.388
 GW5  C9   H9    single    0.930  0.020  1.080
 GW5  C10  H10   single    0.930  0.020  1.080
 GW5  C11  C19   aromatic  1.395  0.020  1.395
 GW5  C11  C12   aromatic  1.399  0.020  1.399
 GW5  C19  C18   aromatic  1.384  0.020  1.384
 GW5  C19  H19   single    0.930  0.020  1.080
 GW5  C18  C14   aromatic  1.397  0.020  1.397
 GW5  C18  H18   single    0.930  0.020  1.080
 GW5  C12  C13   aromatic  1.380  0.020  1.380
 GW5  C12  H12   single    0.930  0.020  1.080
 GW5  C13  C14   aromatic  1.399  0.020  1.399
 GW5  C13  H13   single    0.930  0.020  1.080
 GW5  C14  C15   single    1.456  0.020  1.456
 GW5  C15  C16   double    1.339  0.020  1.339
 GW5  C15  H15   single    0.930  0.020  1.080
 GW5  C16  C17   single    1.469  0.020  1.469
 GW5  C16  H16   single    0.930  0.020  1.080
 GW5  C17  O2    single    1.331  0.020  1.331
 GW5  C17  O1    double    1.211  0.020  1.211
 GW5  O2   HO2   single    0.850  0.020  0.980

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
 GW5  H21   C21  C20   120.16  3.000
 GW5  H21   C21  C22   118.96  3.000
 GW5  C20   C21  C22   120.88  3.000
 GW5  H22   C22  C23   120.13  3.000
 GW5  H22   C22  C21   119.60  3.000
 GW5  C23   C22  C21   120.27  3.000
 GW5  H23   C23  C24   120.31  3.000
 GW5  H23   C23  C22   120.28  3.000
 GW5  C24   C23  C22   119.41  3.000
 GW5  H24   C24  C25   119.64  3.000
 GW5  H24   C24  C23   120.13  3.000
 GW5  C25   C24  C23   120.23  3.000
 GW5  H25   C25  C20   119.60  3.000
 GW5  H25   C25  C24   119.43  3.000
 GW5  C20   C25  C24   120.96  3.000
 GW5  C3    C20  C25   120.53  3.000
 GW5  C3    C20  C21   121.18  3.000
 GW5  C25   C20  C21   118.23  3.000
 GW5  C4    C3   C2    121.92  3.000
 GW5  C4    C3   C20   121.89  3.000
 GW5  C2    C3   C20   116.19  3.000
 GW5  H22A  C2   H21A  106.00  3.000
 GW5  H22A  C2   C1    109.63  3.000
 GW5  H21A  C2   C1    108.68  3.000
 GW5  H22A  C2   C3    109.32  3.000
 GW5  H21A  C2   C3    110.30  3.000
 GW5  C1    C2   C3    112.69  3.000
 GW5  H13A  C1   H12A  107.52  3.000
 GW5  H13A  C1   H11   107.89  3.000
 GW5  H12A  C1   H11   107.59  3.000
 GW5  H13A  C1   C2    111.18  3.000
 GW5  H12A  C1   C2    112.00  3.000
 GW5  H11   C1   C2    110.47  3.000
 GW5  C11   C4   C5    114.38  3.000
 GW5  C11   C4   C3    123.64  3.000
 GW5  C5    C4   C3    121.98  3.000
 GW5  C10   C5   C6    118.74  3.000
 GW5  C10   C5   C4    120.84  3.000
 GW5  C6    C5   C4    120.38  3.000
 GW5  H6    C6   C7    119.81  3.000
 GW5  H6    C6   C5    119.53  3.000
 GW5  C7    C6   C5    120.66  3.000
 GW5  H7    C7   C8    120.08  3.000
 GW5  H7    C7   C6    119.77  3.000
 GW5  C8    C7   C6    120.14  3.000
 GW5  H8    C8   C9    120.21  3.000
 GW5  H8    C8   C7    120.14  3.000
 GW5  C9    C8   C7    119.65  3.000
 GW5  H9    C9   C10   119.77  3.000
 GW5  H9    C9   C8    120.13  3.000
 GW5  C10   C9   C8    120.10  3.000
 GW5  H10   C10  C9    119.89  3.000
 GW5  H10   C10  C5    119.41  3.000
 GW5  C9    C10  C5    120.70  3.000
 GW5  C12   C11  C19   118.11  3.000
 GW5  C12   C11  C4    121.48  3.000
 GW5  C19   C11  C4    120.36  3.000
 GW5  H19   C19  C18   119.31  3.000
 GW5  H19   C19  C11   119.91  3.000
 GW5  C18   C19  C11   120.77  3.000
 GW5  H18   C18  C14   119.41  3.000
 GW5  H18   C18  C19   119.47  3.000
 GW5  C14   C18  C19   121.11  3.000
 GW5  H12   C12  C13   119.25  3.000
 GW5  H12   C12  C11   119.61  3.000
 GW5  C13   C12  C11   121.15  3.000
 GW5  H13   C13  C14   120.54  3.000
 GW5  H13   C13  C12   118.68  3.000
 GW5  C14   C13  C12   120.78  3.000
 GW5  C15   C14  C13   123.41  3.000
 GW5  C15   C14  C18   118.55  3.000
 GW5  C13   C14  C18   118.04  3.000
 GW5  H15   C15  C16   118.07  3.000
 GW5  H15   C15  C14   115.06  3.000
 GW5  C16   C15  C14   126.87  3.000
 GW5  H16   C16  C17   117.29  3.000
 GW5  H16   C16  C15   122.17  3.000
 GW5  C17   C16  C15   120.54  3.000
 GW5  O1    C17  O2    122.96  3.000
 GW5  O1    C17  C16   125.58  3.000
 GW5  O2    C17  C16   111.46  3.000
 GW5  HO2   O2   C17   109.92  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
 GW5  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 GW5  CONST_02  C24  C25  C20  C21     0.00   0.0  0
 GW5  CONST_03  C25  C20  C21  C22     0.00   0.0  0
 GW5  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 GW5  CONST_05  C20  C21  C22  C23     0.00   0.0  0
 GW5  CONST_06  C20  C25  C24  C23     0.00   0.0  0
 GW5  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 GW5  CONST_08  C8   C9   C10  C5      0.00   0.0  0
 GW5  CONST_09  C9   C10  C5   C6      0.00   0.0  0
 GW5  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 GW5  CONST_11  C10  C5   C6   C7      0.00   0.0  0
 GW5  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 GW5  CONST_13  C14  C18  C19  C11     0.00   0.0  0
 GW5  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 GW5  CONST_15  C13  C12  C11  C19     0.00   0.0  0
 GW5  CONST_16  C13  C14  C18  C19     0.00   0.0  0
 GW5  CONST_17  C12  C11  C19  C18     0.00   0.0  0
 GW5  CONST_18  C12  C13  C14  C18     0.00   0.0  0
 GW5  CONST_19  C3   C20  C21  C22   180.00   0.0  0
 GW5  CONST_20  C3   C20  C25  C24   180.00   0.0  0
 GW5  CONST_21  C7   C6   C5   C4    180.00   0.0  0
 GW5  CONST_22  C9   C10  C5   C4    180.00   0.0  0
 GW5  CONST_23  C18  C19  C11  C4    180.00   0.0  0
 GW5  CONST_24  C13  C12  C11  C4    180.00   0.0  0
 GW5  CONST_25  C15  C14  C18  C19   180.00   0.0  0
 GW5  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 GW5  CONST_27  H23  C23  C22  C21   180.00   0.0  0
 GW5  CONST_28  H25  C25  C20  C21   180.00   0.0  0
 GW5  CONST_29  H24  C24  C23  C22   180.00   0.0  0
 GW5  CONST_30  H21  C21  C22  C23   180.00   0.0  0
 GW5  CONST_31  H22  C22  C23  C24   180.00   0.0  0
 GW5  CONST_32  H7   C7   C6   C5    180.00   0.0  0
 GW5  CONST_33  H9   C9   C10  C5    180.00   0.0  0
 GW5  CONST_34  H10  C10  C5   C6    180.00   0.0  0
 GW5  CONST_35  H8   C8   C7   C6    180.00   0.0  0
 GW5  CONST_36  H6   C6   C7   C8    180.00   0.0  0
 GW5  CONST_37  H18  C18  C19  C11   180.00   0.0  0
 GW5  CONST_38  H13  C13  C12  C11   180.00   0.0  0
 GW5  CONST_39  H12  C12  C11  C19   180.00   0.0  0
 GW5  CONST_40  H19  C19  C11  C12   180.00   0.0  0
 GW5  CONST_41  HO2  O2   C17  C16   180.00   0.0  0
 GW5  Var_01    C19  C11  C4   C5    -46.15  30.0  2
 GW5  Var_02    C11  C4   C5   C6    -64.16  30.0  2
 GW5  Var_03    C5   C4   C3   C20   172.14   0.0  2
 GW5  Var_04    C2   C3   C20  C21   -47.20  30.0  2
 GW5  Var_05    C16  C15  C14  C18  -179.67  30.0  2
 GW5  Var_06    C17  C16  C15  C14   179.84   0.0  2
 GW5  Var_07    C1   C2   C3   C20   101.89  30.0  3
 GW5  Var_08    O2   C17  C16  C15  -179.77  30.0  2
 GW5  Var_09    H11  C1   C2   C3   -179.23  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
 GW5  plan-1  C21  0.020
 GW5  plan-1  C22  0.020
 GW5  plan-1  C23  0.020
 GW5  plan-1  C24  0.020
 GW5  plan-1  C25  0.020
 GW5  plan-1  C20  0.020
 GW5  plan-1  C3   0.020
 GW5  plan-1  H21  0.020
 GW5  plan-1  H22  0.020
 GW5  plan-1  H23  0.020
 GW5  plan-1  H24  0.020
 GW5  plan-1  H25  0.020
 GW5  plan-2  C4   0.020
 GW5  plan-2  C5   0.020
 GW5  plan-2  C6   0.020
 GW5  plan-2  C7   0.020
 GW5  plan-2  C8   0.020
 GW5  plan-2  C9   0.020
 GW5  plan-2  C10  0.020
 GW5  plan-2  H6   0.020
 GW5  plan-2  H7   0.020
 GW5  plan-2  H8   0.020
 GW5  plan-2  H9   0.020
 GW5  plan-2  H10  0.020
 GW5  plan-3  C4   0.020
 GW5  plan-3  C11  0.020
 GW5  plan-3  C19  0.020
 GW5  plan-3  C18  0.020
 GW5  plan-3  C12  0.020
 GW5  plan-3  C13  0.020
 GW5  plan-3  C14  0.020
 GW5  plan-3  C15  0.020
 GW5  plan-3  H19  0.020
 GW5  plan-3  H18  0.020
 GW5  plan-3  H12  0.020
 GW5  plan-3  H13  0.020
 GW5  plan-4  C16  0.020
 GW5  plan-4  C17  0.020
 GW5  plan-4  O2   0.020
 GW5  plan-4  O1   0.020
 GW5  plan-4  HO2  0.020
 GW5  plan-5  C20  0.020
 GW5  plan-5  C3   0.020
 GW5  plan-5  C2   0.020
 GW5  plan-5  C4   0.020
 GW5  plan-5  C5   0.020
 GW5  plan-5  C11  0.020
 GW5  plan-6  C14  0.020
 GW5  plan-6  C15  0.020
 GW5  plan-6  C16  0.020
 GW5  plan-6  C17  0.020
 GW5  plan-6  H15  0.020
 GW5  plan-6  H16  0.020

