# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:41:36 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)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
 1W4  1W4  'S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate'  ligand  54  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1W4
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
 1W4  C1   C  C     0   0.207  -2.6931  -0.6637  -0.0316
 1W4  O2   O  O     0  -0.357  -3.7904  -1.1452  -0.1154
 1W4  C3   C  CR6   0   0.097  -1.4384  -1.4606  -0.0300
 1W4  C4   C  CR16  0  -0.409  -1.5764  -2.8452  -0.0133
 1W4  C5   C  CR6   0   0.467  -0.4439  -3.6739  -0.0109
 1W4  C6   C  CR16  0  -0.436   0.8144  -3.0447  -0.0262
 1W4  C7   C  CR6   0   0.266   0.9574  -1.6603  -0.0436
 1W4  C8   C  CR16  0  -0.447  -0.1872  -0.8604  -0.0476
 1W4  N9   N  NT    0  -0.515  -0.5588  -5.0312   0.0068
 1W4  C10  C  CH3   0  -0.507   0.6216  -5.8577   0.0260
 1W4  C11  C  CH3   0  -0.501  -1.8659  -5.6381   0.0720
 1W4  C12  C  C1    0  -0.296   2.3130  -1.1139  -0.0526
 1W4  C13  C  C1    0  -0.279   2.6523   0.1811  -0.0399
 1W4  C14  C  CR6   0   0.230   4.0009   0.7334  -0.0397
 1W4  C15  C  CR16  0  -0.361   4.1611   2.1163  -0.0147
 1W4  C16  C  CR6   0   0.044   5.4110   2.7187  -0.0084
 1W4  C17  C  CR6   0   0.266   6.5398   1.8995  -0.0282
 1W4  C18  C  CR6   0   0.066   6.4240   0.5046  -0.0541
 1W4  C19  C  CR16  0  -0.374   5.1580  -0.0499  -0.0595
 1W4  C26  C  CH3   0  -0.763   5.5516   4.2139   0.0202
 1W4  C27  C  CH3   0  -0.691   7.6528  -0.3531  -0.0750
 1W4  O28  O  OH1   0  -0.597   7.7945   2.3997  -0.0235
 1W4  S1   S  S2    0   0.004  -2.4671   1.1101   0.1198
 1W4  H1   H  HCR6  0   0.269  -2.5705  -3.2671  -0.0004
 1W4  H2   H  HCR6  0   0.247   1.7139  -3.6456  -0.0220
 1W4  H3   H  HCR6  0   0.235  -0.0896   0.2162  -0.0734
 1W4  H4   H  HCH3  0   0.220   1.2406  -5.6839   0.9116
 1W4  H5   H  HCH3  0   0.242   0.3302  -6.9033   0.0331
 1W4  H6   H  HCH3  0   0.229   1.2503  -5.7049  -0.8552
 1W4  H7   H  HCH3  0   0.229  -2.4820  -5.3866  -0.7947
 1W4  H8   H  HCH3  0   0.242  -1.7653  -6.7183   0.0929
 1W4  H9   H  HCH3  0   0.225  -2.4144  -5.3426   0.9703
 1W4  H10  H  H     0   0.212   3.0978  -1.8628  -0.0651
 1W4  H11  H  H     0   0.213   1.8661   0.9297  -0.0246
 1W4  H12  H  HCR6  0   0.210   3.2815   2.7506   0.0009
 1W4  H13  H  HCR6  0   0.207   5.0794  -1.1303  -0.0794
 1W4  H14  H  HCH3  0   0.235   6.0780   4.5647   0.9125
 1W4  H15  H  HCH3  0   0.233   6.0839   4.5981  -0.8547
 1W4  H16  H  HCH3  0   0.256   4.5757   4.6950   0.0260
 1W4  H17  H  HCH3  0   0.240   8.2811  -0.1822   0.8002
 1W4  H18  H  HCH3  0   0.224   7.3856  -1.4086  -0.0905
 1W4  H19  H  HCH3  0   0.240   8.2704  -0.1546  -0.9521
 1W4  H20  H  HOH1  0   0.452   7.7793   3.3603  -0.0089
 1W4  C2   C  CR6   0  -0.122  -4.1480   1.6400   0.0428
 1W4  C9   C  CR16  0  -0.186  -4.8712   1.8279   1.2142
 1W4  C20  C  CR16  0  -0.388  -6.1803   2.2787   1.1638
 1W4  C21  C  CR6   0   0.550  -6.7463   2.5351  -0.0708
 1W4  C22  C  CR16  0  -0.384  -6.0478   2.3564  -1.2503
 1W4  C23  C  CR16  0  -0.179  -4.7390   1.9076  -1.1862
 1W4  F1   F  F     0  -0.299  -8.0068   2.9729  -0.1251
 1W4  H21  H  HCR6  0   0.258  -4.4117   1.6213   2.1712
 1W4  H22  H  HCR6  0   0.260  -6.7527   2.4299   2.0690
 1W4  H23  H  HCR6  0   0.258  -6.5183   2.5669  -2.2009
 1W4  H24  H  HCR6  0   0.255  -4.1760   1.7642  -2.0984

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
 1W4  O28  C17  single    1.351  0.020  1.351
 1W4  C27  C18  single    1.499  0.020  1.499
 1W4  C17  C18  aromatic  1.400  0.020  1.400
 1W4  C17  C16  aromatic  1.395  0.020  1.395
 1W4  C26  C16  single    1.502  0.020  1.502
 1W4  C18  C19  aromatic  1.382  0.020  1.382
 1W4  C16  C15  aromatic  1.388  0.020  1.388
 1W4  C19  C14  aromatic  1.397  0.020  1.397
 1W4  C15  C14  aromatic  1.392  0.020  1.392
 1W4  C14  C13  single    1.457  0.020  1.457
 1W4  C13  C12  double    1.339  0.020  1.339
 1W4  C12  C7   single    1.462  0.020  1.462
 1W4  C7   C6   aromatic  1.392  0.020  1.392
 1W4  C7   C8   aromatic  1.397  0.020  1.397
 1W4  C6   C5   aromatic  1.407  0.020  1.407
 1W4  C8   C3   aromatic  1.388  0.020  1.388
 1W4  C5   N9   single    1.362  0.020  1.362
 1W4  C5   C4   aromatic  1.403  0.020  1.403
 1W4  C3   C4   aromatic  1.392  0.020  1.392
 1W4  C3   C1   single    1.486  0.020  1.486
 1W4  C10  N9   single    1.441  0.020  1.441
 1W4  N9   C11  single    1.443  0.020  1.443
 1W4  C1   O2   double    1.201  0.020  1.201
 1W4  C1   S1   single    1.795  0.020  1.795
 1W4  C4   H1   single    0.930  0.020  1.080
 1W4  C6   H2   single    0.930  0.020  1.080
 1W4  C8   H3   single    0.930  0.020  1.080
 1W4  C10  H4   single    0.970  0.020  1.090
 1W4  C10  H5   single    0.970  0.020  1.090
 1W4  C10  H6   single    0.970  0.020  1.090
 1W4  C11  H7   single    0.970  0.020  1.090
 1W4  C11  H8   single    0.970  0.020  1.090
 1W4  C11  H9   single    0.970  0.020  1.090
 1W4  C12  H10  single    0.930  0.020  1.080
 1W4  C13  H11  single    0.930  0.020  1.080
 1W4  C15  H12  single    0.930  0.020  1.080
 1W4  C19  H13  single    0.930  0.020  1.080
 1W4  C26  H14  single    0.970  0.020  1.090
 1W4  C26  H15  single    0.970  0.020  1.090
 1W4  C26  H16  single    0.970  0.020  1.090
 1W4  C27  H17  single    0.970  0.020  1.090
 1W4  C27  H18  single    0.970  0.020  1.090
 1W4  C27  H19  single    0.970  0.020  1.090
 1W4  O28  H20  single    0.850  0.020  0.980
 1W4  S1   C2   single    1.764  0.020  1.764
 1W4  C2   C9   aromatic  1.389  0.020  1.389
 1W4  C9   C20  aromatic  1.386  0.020  1.386
 1W4  C20  C21  aromatic  1.382  0.020  1.382
 1W4  C21  C22  aromatic  1.382  0.020  1.382
 1W4  C22  C23  aromatic  1.385  0.020  1.385
 1W4  C23  C2   aromatic  1.390  0.020  1.390
 1W4  C21  F1   single    1.336  0.020  1.336
 1W4  C9   H21  single    0.930  0.020  1.080
 1W4  C20  H22  single    0.930  0.020  1.080
 1W4  C22  H23  single    0.930  0.020  1.080
 1W4  C23  H24  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
 1W4  S1   C1   C3   115.06  3.000
 1W4  S1   C1   O2   121.14  3.000
 1W4  C3   C1   O2   123.80  3.000
 1W4  C8   C3   C4   121.33  3.000
 1W4  C4   C3   C1   116.73  3.000
 1W4  C8   C3   C1   121.94  3.000
 1W4  H1   C4   C5   120.81  3.000
 1W4  H1   C4   C3   118.69  3.000
 1W4  C5   C4   C3   120.50  3.000
 1W4  N9   C5   C6   121.41  3.000
 1W4  N9   C5   C4   121.36  3.000
 1W4  C6   C5   C4   117.24  3.000
 1W4  H2   C6   C7   117.85  3.000
 1W4  H2   C6   C5   119.69  3.000
 1W4  C7   C6   C5   122.47  3.000
 1W4  C12  C7   C8   123.10  3.000
 1W4  C8   C7   C6   119.05  3.000
 1W4  C12  C7   C6   117.86  3.000
 1W4  H3   C8   C7   119.76  3.000
 1W4  H3   C8   C3   120.82  3.000
 1W4  C7   C8   C3   119.42  3.000
 1W4  C11  N9   C10  120.02  3.000
 1W4  C11  N9   C5   119.74  3.000
 1W4  C10  N9   C5   120.17  3.000
 1W4  H6   C10  H5   107.11  3.000
 1W4  H6   C10  H4   107.75  3.000
 1W4  H5   C10  H4   107.43  3.000
 1W4  H6   C10  N9   112.34  3.000
 1W4  H5   C10  N9   109.43  3.000
 1W4  H4   C10  N9   112.52  3.000
 1W4  H9   C11  H8   107.44  3.000
 1W4  H9   C11  H7   107.86  3.000
 1W4  H8   C11  H7   107.26  3.000
 1W4  H9   C11  N9   112.21  3.000
 1W4  H8   C11  N9   109.61  3.000
 1W4  H7   C11  N9   112.22  3.000
 1W4  H10  C12  C13  118.98  3.000
 1W4  H10  C12  C7   114.39  3.000
 1W4  C13  C12  C7   126.63  3.000
 1W4  H11  C13  C14  114.14  3.000
 1W4  H11  C13  C12  118.92  3.000
 1W4  C14  C13  C12  126.95  3.000
 1W4  C19  C14  C15  117.49  3.000
 1W4  C15  C14  C13  118.87  3.000
 1W4  C19  C14  C13  123.63  3.000
 1W4  H12  C15  C16  118.46  3.000
 1W4  H12  C15  C14  119.20  3.000
 1W4  C16  C15  C14  122.34  3.000
 1W4  C26  C16  C17  120.61  3.000
 1W4  C26  C16  C15  121.10  3.000
 1W4  C17  C16  C15  118.29  3.000
 1W4  O28  C17  C18  116.48  3.000
 1W4  C18  C17  C16  121.23  3.000
 1W4  O28  C17  C16  122.29  3.000
 1W4  C27  C18  C19  121.43  3.000
 1W4  C19  C18  C17  118.40  3.000
 1W4  C27  C18  C17  120.18  3.000
 1W4  H13  C19  C18  117.81  3.000
 1W4  H13  C19  C14  119.94  3.000
 1W4  C18  C19  C14  122.25  3.000
 1W4  H16  C26  H15  106.58  3.000
 1W4  H16  C26  H14  106.58  3.000
 1W4  H15  C26  H14  107.80  3.000
 1W4  H16  C26  C16  110.87  3.000
 1W4  H15  C26  C16  112.33  3.000
 1W4  H14  C26  C16  112.33  3.000
 1W4  H19  C27  H18  107.69  3.000
 1W4  H19  C27  H17  106.89  3.000
 1W4  H18  C27  H17  107.73  3.000
 1W4  H19  C27  C18  111.80  3.000
 1W4  H18  C27  C18  110.72  3.000
 1W4  H17  C27  C18  111.80  3.000
 1W4  H20  O28  C17  110.83  3.000
 1W4  C2   S1   C1    99.97  3.000
 1W4  C23  C2   C9   119.88  3.000
 1W4  C23  C2   S1   120.11  3.000
 1W4  C9   C2   S1   119.98  3.000
 1W4  H21  C9   C20  119.72  3.000
 1W4  H21  C9   C2   119.94  3.000
 1W4  C20  C9   C2   120.34  3.000
 1W4  H22  C20  C21  120.33  3.000
 1W4  H22  C20  C9   121.00  3.000
 1W4  C21  C20  C9   118.67  3.000
 1W4  F1   C21  C22  118.98  3.000
 1W4  F1   C21  C20  118.92  3.000
 1W4  C22  C21  C20  122.09  3.000
 1W4  H23  C22  C23  120.99  3.000
 1W4  H23  C22  C21  120.34  3.000
 1W4  C23  C22  C21  118.67  3.000
 1W4  H24  C23  C22  119.73  3.000
 1W4  H24  C23  C2   119.93  3.000
 1W4  C22  C23  C2   120.34  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
 1W4  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 1W4  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 1W4  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 1W4  CONST_04  C7   C8   C3   C4      0.00   0.0  0
 1W4  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 1W4  CONST_06  C8   C3   C4   C5      0.00   0.0  0
 1W4  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 1W4  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 1W4  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 1W4  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 1W4  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 1W4  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 1W4  CONST_13  C21  C20  C9   C2      0.00   0.0  0
 1W4  CONST_14  C21  C22  C23  C2      0.00   0.0  0
 1W4  CONST_15  C22  C23  C2   C9      0.00   0.0  0
 1W4  CONST_16  C22  C21  C20  C9      0.00   0.0  0
 1W4  CONST_17  C23  C2   C9   C20     0.00   0.0  0
 1W4  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 1W4  CONST_19  C7   C8   C3   C1    180.00   0.0  0
 1W4  CONST_20  C5   C4   C3   C1    180.00   0.0  0
 1W4  CONST_21  C12  C7   C8   C3    180.00   0.0  0
 1W4  CONST_22  N9   C5   C4   C3    180.00   0.0  0
 1W4  CONST_23  C12  C7   C6   C5    180.00   0.0  0
 1W4  CONST_24  N9   C5   C6   C7    180.00   0.0  0
 1W4  CONST_25  C18  C19  C14  C13   180.00   0.0  0
 1W4  CONST_26  C16  C15  C14  C13   180.00   0.0  0
 1W4  CONST_27  C27  C18  C19  C14   180.00   0.0  0
 1W4  CONST_28  C26  C16  C15  C14   180.00   0.0  0
 1W4  CONST_29  O28  C17  C16  C15   180.00   0.0  0
 1W4  CONST_30  C27  C18  C17  C16   180.00   0.0  0
 1W4  CONST_31  C26  C16  C17  C18   180.00   0.0  0
 1W4  CONST_32  O28  C17  C18  C19   180.00   0.0  0
 1W4  CONST_33  C20  C9   C2   S1    180.00   0.0  0
 1W4  CONST_34  C22  C23  C2   S1    180.00   0.0  0
 1W4  CONST_35  F1   C21  C20  C9    180.00   0.0  0
 1W4  CONST_36  F1   C21  C22  C23   180.00   0.0  0
 1W4  CONST_37  H2   C6   C5   C4    180.00   0.0  0
 1W4  CONST_38  H3   C8   C3   C4    180.00   0.0  0
 1W4  CONST_39  H1   C4   C5   C6    180.00   0.0  0
 1W4  CONST_40  H13  C19  C14  C15   180.00   0.0  0
 1W4  CONST_41  H12  C15  C16  C17   180.00   0.0  0
 1W4  CONST_42  H22  C20  C9   C2    180.00   0.0  0
 1W4  CONST_43  H23  C22  C23  C2    180.00   0.0  0
 1W4  CONST_44  H24  C23  C2   C9    180.00   0.0  0
 1W4  CONST_45  H21  C9   C20  C21   180.00   0.0  0
 1W4  CONST_46  C10  N9   C5   C4    180.00   0.0  0
 1W4  CONST_47  C11  N9   C5   C4      0.00   0.0  0
 1W4  CONST_48  C10  N9   C5   C6      0.00   0.0  0
 1W4  CONST_49  C11  N9   C5   C6    180.00   0.0  0
 1W4  Var_01    C14  C13  C12  C7    179.55   0.0  2
 1W4  Var_02    C9   C2   S1   C1     93.55  30.0  2
 1W4  Var_03    C8   C3   C1   O2    174.33  30.0  2
 1W4  Var_04    C13  C12  C7   C6   -178.44  30.0  2
 1W4  Var_05    C19  C14  C13  C12     0.30  30.0  3
 1W4  Var_06    H14  C26  C16  C15   118.69  30.0  2
 1W4  Var_07    H17  C27  C18  C17    59.67  30.0  2
 1W4  Var_08    H4   C10  N9   C5     60.94  30.0  3
 1W4  Var_09    H7   C11  N9   C5     61.80  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
 1W4  plan-1  C1   0.020
 1W4  plan-1  C3   0.020
 1W4  plan-1  C4   0.020
 1W4  plan-1  C5   0.020
 1W4  plan-1  C6   0.020
 1W4  plan-1  C7   0.020
 1W4  plan-1  C8   0.020
 1W4  plan-1  N9   0.020
 1W4  plan-1  C12  0.020
 1W4  plan-1  H1   0.020
 1W4  plan-1  H2   0.020
 1W4  plan-1  H3   0.020
 1W4  plan-2  C13  0.020
 1W4  plan-2  C14  0.020
 1W4  plan-2  C15  0.020
 1W4  plan-2  C16  0.020
 1W4  plan-2  C17  0.020
 1W4  plan-2  C18  0.020
 1W4  plan-2  C19  0.020
 1W4  plan-2  C26  0.020
 1W4  plan-2  C27  0.020
 1W4  plan-2  O28  0.020
 1W4  plan-2  H12  0.020
 1W4  plan-2  H13  0.020
 1W4  plan-3  S1   0.020
 1W4  plan-3  C2   0.020
 1W4  plan-3  C9   0.020
 1W4  plan-3  C20  0.020
 1W4  plan-3  C21  0.020
 1W4  plan-3  C22  0.020
 1W4  plan-3  C23  0.020
 1W4  plan-3  F1   0.020
 1W4  plan-3  H21  0.020
 1W4  plan-3  H22  0.020
 1W4  plan-3  H23  0.020
 1W4  plan-3  H24  0.020
 1W4  plan-4  C5   0.020
 1W4  plan-4  N9   0.020
 1W4  plan-4  C10  0.020
 1W4  plan-4  C11  0.020
 1W4  plan-5  C7   0.020
 1W4  plan-5  C12  0.020
 1W4  plan-5  C13  0.020
 1W4  plan-5  C14  0.020
 1W4  plan-5  H10  0.020
 1W4  plan-5  H11  0.020
 1W4  plan-6  C1   0.020
 1W4  plan-6  O2   0.020
 1W4  plan-6  C3   0.020
 1W4  plan-6  S1   0.020

