# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:36:04 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(F)F)[S](N)(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
 GWE  GWE  N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide  ligand  55  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWE
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
 GWE  C1    C   CR6   0   0.378  -3.2789   2.0152   0.5035
 GWE  C2    C   CR6   0  -0.158  -4.0809   0.9011   0.7652
 GWE  C3    C   CR16  0  -0.223  -5.4056   0.8867   0.3429
 GWE  C4    C   CR6   0  -0.049  -5.8958   1.9480  -0.3958
 GWE  C5    C   CR16  0  -0.195  -5.0902   3.0362  -0.6982
 GWE  C6    C   CR16  0  -0.346  -3.7832   3.0748  -0.2409
 GWE  CL1   CL  CL    0  -0.120  -7.5332   1.9146  -0.9571
 GWE  C7    C   C     0   0.392  -3.5433  -0.2767   1.5039
 GWE  O1    O   O     0  -0.366  -4.1733  -0.7960   2.3970
 GWE  C8    C   CR6   0   0.028  -2.2258  -0.8270   1.0764
 GWE  C9    C   CR16  0  -0.424  -1.4380  -1.4878   2.0117
 GWE  C10   C   CR6   0   0.584  -0.2135  -1.9748   1.6121
 GWE  C11   C   CR16  0  -0.431   0.2472  -1.8601   0.3153
 GWE  C12   C   CR6   0  -0.176  -0.5643  -1.2251  -0.6133
 GWE  C13   C   CR16  0  -0.328  -1.7961  -0.7072  -0.2396
 GWE  C14   C   CT    0   1.073  -0.1290  -1.1188  -2.0434
 GWE  F1    F   F     0  -0.297   1.1926  -1.2392  -2.1822
 GWE  F2    F   F     0  -0.307  -0.6941  -2.0670  -2.8004
 GWE  F3    F   F     0  -0.312  -0.4764   0.0601  -2.5802
 GWE  F4    F   F     0  -0.304   0.5703  -2.5750   2.5141
 GWE  O2    O   O2    0  -0.465  -2.0481   2.0142   1.0504
 GWE  C15   C   CH2   0  -0.317  -0.9651   2.4877   0.2822
 GWE  C16   C   C     0   0.537   0.2686   1.7358   0.7694
 GWE  O3    O   O     0  -0.437   0.3455   1.3173   1.9036
 GWE  N1    N   NH1   0  -0.760   1.2285   1.6207  -0.1810
 GWE  C17   C   CR6   0   0.303   2.4948   1.0272  -0.0938
 GWE  C18   C   CR6   0   0.070   3.3579   1.1956  -1.1876
 GWE  C19   C   CR16  0  -0.309   4.6109   0.5953  -1.1352
 GWE  C20   C   CR6   0  -0.259   5.0259  -0.1542  -0.0469
 GWE  C21   C   CR16  0  -0.249   4.1614  -0.3085   1.0279
 GWE  C22   C   CR16  0  -0.290   2.9039   0.2740   1.0093
 GWE  C23   C   CH3   0  -0.777   2.9525   1.9910  -2.3949
 GWE  S1    S   S     0   1.004   6.7743  -0.8765  -0.2193
 GWE  N2    N   NH2   0  -0.998   8.4379  -1.6989  -0.0193
 GWE  O4    O   OH1   0  -0.728   6.1232  -2.4012  -0.2066
 GWE  O5    O   OH1   0  -0.719   7.0660  -0.2331   1.2598
 GWE  H3    H   HCR6  0   0.293  -6.0330   0.0321   0.5596
 GWE  H5    H   HCR6  0   0.294  -5.4796   3.8626  -1.2763
 GWE  H6    H   HCR6  0   0.299  -3.1734   3.9431  -0.4551
 GWE  H9    H   HCR6  0   0.297  -1.7569  -1.5894   3.0410
 GWE  H11   H   HCR6  0   0.299   1.2189  -2.2567   0.0547
 GWE  H13   H   HCR6  0   0.291  -2.4270  -0.2160  -0.9699
 GWE  H15   H   HCH2  0   0.253  -1.1322   2.3223  -0.7870
 GWE  H15A  H   HCH2  0   0.296  -0.8114   3.5626   0.4298
 GWE  HN1   H   HNH1  0   0.426   1.0188   2.0601  -1.0638
 GWE  H19   H   HCR6  0   0.252   5.2817   0.7233  -1.9802
 GWE  H21   H   HCR6  0   0.260   4.4523  -0.8834   1.8992
 GWE  H22   H   HCR6  0   0.287   2.2469   0.1401   1.8526
 GWE  H23   H   HCH3  0   0.256   2.6678   3.0147  -2.1414
 GWE  H23A  H   HCH3  0   0.272   3.7724   2.0530  -3.1075
 GWE  H23B  H   HCH3  0   0.246   2.1094   1.5366  -2.9220
 GWE  HNS   H   HNH2  0   0.348   8.4084  -2.5781   0.4908
 GWE  HNSA  H   HNH2  0   0.353   8.7649  -1.9198  -0.9549
 GWE  H18   H   HOH1  0   0.477   5.1560  -2.3321  -0.2183
 GWE  H191  H   HOH1  0   0.475   8.0130  -0.4195   1.4039

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
 GWE  C1   C2    aromatic  1.397  0.020  1.397
 GWE  C2   C3    aromatic  1.390  0.020  1.390
 GWE  C2   C7    single    1.491  0.020  1.491
 GWE  C3   H3    single    0.930  0.020  1.080
 GWE  C4   C3    aromatic  1.383  0.020  1.383
 GWE  C4   CL1   single    1.731  0.020  1.731
 GWE  C5   C4    aromatic  1.387  0.020  1.387
 GWE  C5   H5    single    0.930  0.020  1.080
 GWE  C6   C1    aromatic  1.390  0.020  1.390
 GWE  C6   C5    aromatic  1.385  0.020  1.385
 GWE  C6   H6    single    0.930  0.020  1.080
 GWE  C7   C8    single    1.490  0.020  1.490
 GWE  O1   C7    double    1.210  0.020  1.210
 GWE  C8   C13   aromatic  1.390  0.020  1.390
 GWE  C8   C9    aromatic  1.390  0.020  1.390
 GWE  C9   C10   aromatic  1.377  0.020  1.377
 GWE  C9   H9    single    0.930  0.020  1.080
 GWE  C10  C11   aromatic  1.381  0.020  1.381
 GWE  C10  F4    single    1.337  0.020  1.337
 GWE  C11  H11   single    0.930  0.020  1.080
 GWE  C12  C11   aromatic  1.387  0.020  1.387
 GWE  C13  C12   aromatic  1.388  0.020  1.388
 GWE  C13  H13   single    0.930  0.020  1.080
 GWE  C14  C12   single    1.499  0.020  1.499
 GWE  C14  F1    single    1.334  0.020  1.334
 GWE  F2   C14   single    1.338  0.020  1.338
 GWE  F3   C14   single    1.341  0.020  1.341
 GWE  O2   C1    single    1.347  0.020  1.347
 GWE  C15  O2    single    1.410  0.020  1.410
 GWE  C15  C16   single    1.525  0.020  1.525
 GWE  C15  H15   single    0.970  0.020  1.090
 GWE  C15  H15A  single    0.970  0.020  1.090
 GWE  C16  N1    single    1.356  0.020  1.356
 GWE  O3   C16   double    1.211  0.020  1.211
 GWE  N1   C17   single    1.401  0.020  1.401
 GWE  N1   HN1   single    0.860  0.020  1.020
 GWE  C17  C18   aromatic  1.404  0.020  1.404
 GWE  C18  C19   aromatic  1.390  0.020  1.390
 GWE  C18  C23   single    1.502  0.020  1.502
 GWE  C19  H19   single    0.930  0.020  1.080
 GWE  C20  C19   aromatic  1.385  0.020  1.385
 GWE  C20  S1    single    1.900  0.020  1.900
 GWE  C21  C20   aromatic  1.388  0.020  1.388
 GWE  C21  H21   single    0.930  0.020  1.080
 GWE  C22  C17   aromatic  1.397  0.020  1.397
 GWE  C22  C21   aromatic  1.386  0.020  1.386
 GWE  C22  H22   single    0.930  0.020  1.080
 GWE  C23  H23   single    0.970  0.020  1.090
 GWE  C23  H23A  single    0.970  0.020  1.090
 GWE  C23  H23B  single    0.970  0.020  1.090
 GWE  S1   N2    single    1.866  0.020  1.866
 GWE  S1   O5    single    1.639  0.020  1.639
 GWE  N2   HNS   single    0.890  0.020  1.040
 GWE  N2   HNSA  single    0.890  0.020  1.040
 GWE  O4   S1    single    1.658  0.020  1.658
 GWE  O4   H18   single    0.850  0.020  0.980
 GWE  O5   H191  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
 GWE  O2    C1   C6    123.35  3.000
 GWE  O2    C1   C2    116.60  3.000
 GWE  C6    C1   C2    120.00  3.000
 GWE  C7    C2   C3    119.07  3.000
 GWE  C7    C2   C1    121.05  3.000
 GWE  C3    C2   C1    119.88  3.000
 GWE  H3    C3   C4    120.50  3.000
 GWE  C4    C3   C2    119.47  3.000
 GWE  H3    C3   C2    119.98  3.000
 GWE  CL1   C4   C5    119.59  3.000
 GWE  C5    C4   C3    120.84  3.000
 GWE  CL1   C4   C3    119.58  3.000
 GWE  H5    C5   C6    119.67  3.000
 GWE  C6    C5   C4    119.86  3.000
 GWE  H5    C5   C4    120.47  3.000
 GWE  H6    C6   C5    119.25  3.000
 GWE  H6    C6   C1    120.88  3.000
 GWE  C5    C6   C1    119.86  3.000
 GWE  C8    C7   O1    120.89  3.000
 GWE  O1    C7   C2    121.14  3.000
 GWE  C8    C7   C2    117.93  3.000
 GWE  C13   C8   C9    120.20  3.000
 GWE  C9    C8   C7    118.92  3.000
 GWE  C13   C8   C7    120.87  3.000
 GWE  H9    C9   C10   120.31  3.000
 GWE  H9    C9   C8    121.17  3.000
 GWE  C10   C9   C8    118.48  3.000
 GWE  F4    C10  C11   118.36  3.000
 GWE  F4    C10  C9    118.96  3.000
 GWE  C11   C10  C9    122.67  3.000
 GWE  H11   C11  C12   122.15  3.000
 GWE  C12   C11  C10   118.13  3.000
 GWE  H11   C11  C10   119.71  3.000
 GWE  C14   C12  C13   119.23  3.000
 GWE  C14   C12  C11   120.09  3.000
 GWE  C13   C12  C11   120.66  3.000
 GWE  H13   C13  C12   120.32  3.000
 GWE  H13   C13  C8    119.85  3.000
 GWE  C12   C13  C8    119.83  3.000
 GWE  F3    C14  F2    106.68  3.000
 GWE  F3    C14  F1    107.11  3.000
 GWE  F2    C14  F1    107.18  3.000
 GWE  F3    C14  C12   111.66  3.000
 GWE  F2    C14  C12   111.52  3.000
 GWE  F1    C14  C12   112.37  3.000
 GWE  C15   O2   C1    118.72  3.000
 GWE  H15A  C15  H15   107.53  3.000
 GWE  H15A  C15  C16   109.10  3.000
 GWE  H15   C15  C16   111.17  3.000
 GWE  H15A  C15  O2    111.33  3.000
 GWE  H15   C15  O2    111.36  3.000
 GWE  C16   C15  O2    106.37  3.000
 GWE  N1    C16  O3    125.60  3.000
 GWE  O3    C16  C15   121.40  3.000
 GWE  N1    C16  C15   113.00  3.000
 GWE  HN1   N1   C17   115.29  3.000
 GWE  HN1   N1   C16   115.44  3.000
 GWE  C17   N1   C16   129.21  3.000
 GWE  C22   C17  C18   120.00  3.000
 GWE  C22   C17  N1    122.84  3.000
 GWE  C18   C17  N1    117.16  3.000
 GWE  C23   C18  C19   120.16  3.000
 GWE  C23   C18  C17   121.61  3.000
 GWE  C19   C18  C17   118.23  3.000
 GWE  H19   C19  C20   119.33  3.000
 GWE  C20   C19  C18   122.23  3.000
 GWE  H19   C19  C18   118.44  3.000
 GWE  S1    C20  C21   126.96  3.000
 GWE  C21   C20  C19   118.82  3.000
 GWE  S1    C20  C19   114.22  3.000
 GWE  H21   C21  C22   118.51  3.000
 GWE  C22   C21  C20   120.53  3.000
 GWE  H21   C21  C20   120.96  3.000
 GWE  H22   C22  C21   119.37  3.000
 GWE  H22   C22  C17   120.43  3.000
 GWE  C21   C22  C17   120.19  3.000
 GWE  H23B  C23  H23A  106.80  3.000
 GWE  H23B  C23  H23   107.48  3.000
 GWE  H23A  C23  H23   107.16  3.000
 GWE  H23B  C23  C18   112.06  3.000
 GWE  H23A  C23  C18   110.69  3.000
 GWE  H23   C23  C18   112.35  3.000
 GWE  O5    S1   O4    115.09  3.000
 GWE  O4    S1   N2     86.79  3.000
 GWE  O5    S1   N2     85.28  3.000
 GWE  O4    S1   C20    89.28  3.000
 GWE  O5    S1   C20    86.14  3.000
 GWE  N2    S1   C20   168.01  3.000
 GWE  HNSA  N2   HNS   106.47  3.000
 GWE  HNSA  N2   S1    106.50  3.000
 GWE  HNS   N2   S1    114.13  3.000
 GWE  H18   O4   S1    109.03  3.000
 GWE  H191  O5   S1    103.35  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
 GWE  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 GWE  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 GWE  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 GWE  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 GWE  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 GWE  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 GWE  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 GWE  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 GWE  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 GWE  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 GWE  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 GWE  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 GWE  CONST_13  C20  C19  C18  C17     0.00   0.0  0
 GWE  CONST_14  C20  C21  C22  C17     0.00   0.0  0
 GWE  CONST_15  C21  C22  C17  C18     0.00   0.0  0
 GWE  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 GWE  CONST_17  C22  C17  C18  C19     0.00   0.0  0
 GWE  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 GWE  CONST_19  CL1  C4   C3   C2    180.00   0.0  0
 GWE  CONST_20  O2   C1   C2   C3    180.00   0.0  0
 GWE  CONST_21  C7   C2   C3   C4    180.00   0.0  0
 GWE  CONST_22  O2   C1   C6   C5    180.00   0.0  0
 GWE  CONST_23  C7   C2   C1   C6    180.00   0.0  0
 GWE  CONST_24  CL1  C4   C5   C6    180.00   0.0  0
 GWE  CONST_25  C12  C13  C8   C7    180.00   0.0  0
 GWE  CONST_26  C10  C9   C8   C7    180.00   0.0  0
 GWE  CONST_27  C14  C12  C13  C8    180.00   0.0  0
 GWE  CONST_28  F4   C10  C9   C8    180.00   0.0  0
 GWE  CONST_29  C14  C12  C11  C10   180.00   0.0  0
 GWE  CONST_30  F4   C10  C11  C12   180.00   0.0  0
 GWE  CONST_31  C19  C18  C17  N1    180.00   0.0  0
 GWE  CONST_32  C21  C22  C17  N1    180.00   0.0  0
 GWE  CONST_33  S1   C20  C19  C18   180.00   0.0  0
 GWE  CONST_34  C23  C18  C19  C20   180.00   0.0  0
 GWE  CONST_35  C23  C18  C17  C22   180.00   0.0  0
 GWE  CONST_36  S1   C20  C21  C22   180.00   0.0  0
 GWE  CONST_37  H3   C3   C2   C1    180.00   0.0  0
 GWE  CONST_38  H5   C5   C6   C1    180.00   0.0  0
 GWE  CONST_39  H6   C6   C1   C2    180.00   0.0  0
 GWE  CONST_40  H13  C13  C8   C9    180.00   0.0  0
 GWE  CONST_41  H11  C11  C10  C9    180.00   0.0  0
 GWE  CONST_42  H9   C9   C10  C11   180.00   0.0  0
 GWE  CONST_43  H19  C19  C18  C17   180.00   0.0  0
 GWE  CONST_44  H21  C21  C22  C17   180.00   0.0  0
 GWE  CONST_45  H22  C22  C17  C18   180.00   0.0  0
 GWE  CONST_46  C18  C17  N1   C16   180.00   0.0  0
 GWE  CONST_47  C22  C17  N1   C16     0.00   0.0  0
 GWE  CONST_48  HN1  N1   C17  C18     0.00   0.0  0
 GWE  CONST_49  C17  N1   C16  C15   180.00   0.0  0
 GWE  CONST_50  C17  N1   C16  O3      0.00   0.0  0
 GWE  Var_01    C8   C7   C2   C1    -47.82  30.0  2
 GWE  Var_02    C13  C8   C7   C2    -28.51  30.0  2
 GWE  Var_03    F1   C14  C12  C11   -21.99  30.0  3
 GWE  Var_04    N2   S1   C20  C19   173.76  30.0  2
 GWE  Var_05    H23  C23  C18  C17    57.08  30.0  2
 GWE  Var_06    C16  C15  O2   C1   -150.75  30.0  1
 GWE  Var_07    HNS  N2   S1   C20    40.89  30.0  3
 GWE  Var_08    N1   C16  C15  O2    153.06  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
 GWE  plan-1  C1   0.020
 GWE  plan-1  C2   0.020
 GWE  plan-1  C3   0.020
 GWE  plan-1  C4   0.020
 GWE  plan-1  C5   0.020
 GWE  plan-1  C6   0.020
 GWE  plan-1  CL1  0.020
 GWE  plan-1  C7   0.020
 GWE  plan-1  O2   0.020
 GWE  plan-1  H3   0.020
 GWE  plan-1  H5   0.020
 GWE  plan-1  H6   0.020
 GWE  plan-2  C7   0.020
 GWE  plan-2  C8   0.020
 GWE  plan-2  C9   0.020
 GWE  plan-2  C10  0.020
 GWE  plan-2  C11  0.020
 GWE  plan-2  C12  0.020
 GWE  plan-2  C13  0.020
 GWE  plan-2  C14  0.020
 GWE  plan-2  F4   0.020
 GWE  plan-2  H9   0.020
 GWE  plan-2  H11  0.020
 GWE  plan-2  H13  0.020
 GWE  plan-3  N1   0.020
 GWE  plan-3  C17  0.020
 GWE  plan-3  C18  0.020
 GWE  plan-3  C19  0.020
 GWE  plan-3  C20  0.020
 GWE  plan-3  C21  0.020
 GWE  plan-3  C22  0.020
 GWE  plan-3  C23  0.020
 GWE  plan-3  S1   0.020
 GWE  plan-3  H19  0.020
 GWE  plan-3  H21  0.020
 GWE  plan-3  H22  0.020
 GWE  plan-4  C15  0.020
 GWE  plan-4  C16  0.020
 GWE  plan-4  O3   0.020
 GWE  plan-4  N1   0.020
 GWE  plan-4  C17  0.020
 GWE  plan-4  HN1  0.020
 GWE  plan-5  C2   0.020
 GWE  plan-5  C7   0.020
 GWE  plan-5  O1   0.020
 GWE  plan-5  C8   0.020

