# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 05:18:57 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 3-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylsulfanyl]-~{N}-(phenylsulfonyl)thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F
#
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
 7WL  7WL  3-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylsulfanyl]-~{N}-(phenylsulfonyl)thiophene-2-carboxamide  ligand  50  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WL
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
 7WL  C17  C  CR16  0  -0.246   3.6625   3.7884  -0.3293
 7WL  C18  C  CR16  0  -0.231   4.4905   3.9328   0.7754
 7WL  C19  C  CR16  0  -0.246   5.3311   2.8964   1.1643
 7WL  C20  C  CR16  0  -0.221   5.3505   1.7116   0.4473
 7WL  N1   N  NC1   0  -0.855   3.7201  -1.0149  -0.6065
 7WL  F3   F  F     0  -0.304  -6.9913   0.7411  -2.1653
 7WL  F1   F  F     0  -0.317  -6.7339  -1.3408  -1.6828
 7WL  F2   F  F     0  -0.317  -5.3678  -0.3780  -3.0285
 7WL  C1   C  CR6   0  -0.212  -5.1952   0.1723  -0.7506
 7WL  C2   C  CR16  0  -0.288  -4.1888  -0.7115  -0.3671
 7WL  C6   C  CR16  0  -0.278  -5.3521   1.3616  -0.0584
 7WL  C5   C  CR16  0  -0.372  -4.5163   1.6716   1.0045
 7WL  C4   C  CR6   0   0.397  -3.5091   0.7888   1.3840
 7WL  O1   O  O2    0  -0.450  -2.6555   1.0066   2.3863
 7WL  C7   C  CH2   0  -0.194  -2.7556   2.2050   3.1500
 7WL  C21  C  CH3   0  -0.680  -1.6635   2.1823   4.1909
 7WL  C3   C  CR6   0   0.015  -3.3488  -0.4258   0.6922
 7WL  C9   C  CH2   0  -0.656  -2.2644  -1.3818   1.0808
 7WL  C10  C  CR5   0   0.004   0.4446  -1.9380   0.8765
 7WL  C11  C  CR15  0  -0.170   0.1507  -3.0524   1.7111
 7WL  C12  C  CR15  0  -0.432   1.2455  -3.8179   1.9700
 7WL  S2   S  S2    0   0.260   2.6514  -3.2241   1.2231
 7WL  C13  C  CR5   0  -0.363   1.7826  -1.9021   0.5270
 7WL  C14  C  C     0   0.607   2.3784  -0.8856  -0.3216
 7WL  O2   O  O     0  -0.432   1.7276   0.0429  -0.7606
 7WL  O4   O  OS    0  -0.640   5.9137  -0.4449  -1.5628
 7WL  O3   O  OS    0  -0.621   3.8569   0.2506  -2.8214
 7WL  C15  C  CR6   0  -0.199   4.5112   1.5821  -0.6532
 7WL  C16  C  CR16  0  -0.214   3.6650   2.6053  -1.0538
 7WL  H1   H  HCR6  0   0.276   3.0106   4.5968  -0.6308
 7WL  H2   H  HCR6  0   0.276   4.4840   4.8580   1.3363
 7WL  H3   H  HCR6  0   0.277   5.9770   3.0106   2.0239
 7WL  H4   H  HCR6  0   0.290   6.0112   0.9089   0.7467
 7WL  H5   H  HNC1  0   0.444   4.2899  -1.7597  -0.2227
 7WL  H6   H  HCR6  0   0.274  -4.0507  -1.6494  -0.8924
 7WL  H7   H  HCR6  0   0.276  -6.1221   2.0713  -0.3278
 7WL  H8   H  HCR6  0   0.292  -4.6650   2.6090   1.5219
 7WL  H9   H  HCH2  0   0.232  -2.6463   3.0755   2.4962
 7WL  H10  H  HCH2  0   0.232  -3.7406   2.2651   3.6235
 7WL  H11  H  HCH3  0   0.237  -1.7674   1.3275   4.8588
 7WL  H12  H  HCH3  0   0.237  -0.6766   2.1470   3.7299
 7WL  H13  H  HCH3  0   0.239  -1.7207   3.0886   4.7926
 7WL  H14  H  HCH2  0   0.301  -2.1559  -1.4456   2.1630
 7WL  H15  H  HCH2  0   0.302  -2.4792  -2.3762   0.6903
 7WL  H16  H  HCR5  0   0.293  -0.8245  -3.2849   2.1088
 7WL  H17  H  HCR5  0   0.320   1.2890  -4.7116   2.5735
 7WL  H18  H  HCR6  0   0.286   3.0197   2.4923  -1.9127
 7WL  S3   S  S     0   1.396   4.5594   0.0751  -1.5693
 7WL  S1   S  S2    0   0.125  -0.7174  -0.7562   0.3374
 7WL  C8   C  CT    0   1.052  -6.0723  -0.1924  -1.9002

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
 7WL  C17  C16  aromatic  1.387  0.020  1.387
 7WL  C17  C18  aromatic  1.388  0.020  1.388
 7WL  C12  S2   aromatic  1.699  0.020  1.699
 7WL  C12  C11  aromatic  1.361  0.020  1.361
 7WL  C16  C15  aromatic  1.387  0.020  1.387
 7WL  C18  C19  aromatic  1.390  0.020  1.390
 7WL  S2   C13  aromatic  1.728  0.020  1.728
 7WL  C11  C10  aromatic  1.423  0.020  1.423
 7WL  C13  C10  aromatic  1.383  0.020  1.383
 7WL  C13  C14  single    1.452  0.020  1.452
 7WL  C15  C20  aromatic  1.390  0.020  1.390
 7WL  C15  S3   single    1.764  0.020  1.764
 7WL  C19  C20  aromatic  1.385  0.020  1.385
 7WL  N1   C14  single    1.378  0.020  1.378
 7WL  N1   S3   single    1.679  0.020  1.679
 7WL  C10  S1   single    1.743  0.020  1.743
 7WL  O4   S3   double    1.451  0.020  1.451
 7WL  C14  O2   double    1.216  0.020  1.216
 7WL  S3   O3   double    1.446  0.020  1.446
 7WL  S1   C9   single    1.827  0.020  1.827
 7WL  C9   C3   single    1.497  0.020  1.497
 7WL  F1   C8   single    1.343  0.020  1.343
 7WL  C2   C3   aromatic  1.382  0.020  1.382
 7WL  C2   C1   aromatic  1.393  0.020  1.393
 7WL  F2   C8   single    1.343  0.020  1.343
 7WL  C3   C4   aromatic  1.407  0.020  1.407
 7WL  C8   C1   single    1.491  0.020  1.491
 7WL  C8   F3   single    1.337  0.020  1.337
 7WL  C1   C6   aromatic  1.385  0.020  1.385
 7WL  C4   O1   single    1.334  0.020  1.334
 7WL  C4   C5   aromatic  1.392  0.020  1.392
 7WL  O1   C7   single    1.425  0.020  1.425
 7WL  C6   C5   aromatic  1.387  0.020  1.387
 7WL  C21  C7   single    1.509  0.020  1.509
 7WL  C17  H1   single    0.930  0.020  1.080
 7WL  C18  H2   single    0.930  0.020  1.080
 7WL  C19  H3   single    0.930  0.020  1.080
 7WL  C20  H4   single    0.930  0.020  1.080
 7WL  N1   H5   single    0.860  0.020  1.020
 7WL  C2   H6   single    0.930  0.020  1.080
 7WL  C6   H7   single    0.930  0.020  1.080
 7WL  C5   H8   single    0.930  0.020  1.080
 7WL  C7   H9   single    0.970  0.020  1.090
 7WL  C7   H10  single    0.970  0.020  1.090
 7WL  C21  H11  single    0.970  0.020  1.090
 7WL  C21  H12  single    0.970  0.020  1.090
 7WL  C21  H13  single    0.970  0.020  1.090
 7WL  C9   H14  single    0.970  0.020  1.090
 7WL  C9   H15  single    0.970  0.020  1.090
 7WL  C11  H16  single    0.930  0.020  1.080
 7WL  C12  H17  single    0.930  0.020  1.080
 7WL  C16  H18  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
 7WL  H1   C17  C16  119.54  3.000
 7WL  H1   C17  C18  120.24  3.000
 7WL  C16  C17  C18  120.22  3.000
 7WL  H2   C18  C19  119.75  3.000
 7WL  H2   C18  C17  119.87  3.000
 7WL  C19  C18  C17  120.39  3.000
 7WL  H3   C19  C20  119.57  3.000
 7WL  H3   C19  C18  120.33  3.000
 7WL  C20  C19  C18  120.10  3.000
 7WL  H4   C20  C15  121.25  3.000
 7WL  H4   C20  C19  120.00  3.000
 7WL  C15  C20  C19  118.75  3.000
 7WL  H5   N1   S3   114.41  3.000
 7WL  H5   N1   C14  122.57  3.000
 7WL  S3   N1   C14  122.98  3.000
 7WL  C6   C1   C2   119.27  3.000
 7WL  C6   C1   C8   121.91  3.000
 7WL  C2   C1   C8   118.81  3.000
 7WL  H6   C2   C3   118.23  3.000
 7WL  H6   C2   C1   120.50  3.000
 7WL  C3   C2   C1   121.26  3.000
 7WL  H7   C6   C5   118.25  3.000
 7WL  H7   C6   C1   121.31  3.000
 7WL  C5   C6   C1   120.44  3.000
 7WL  H8   C5   C4   121.27  3.000
 7WL  H8   C5   C6   118.53  3.000
 7WL  C4   C5   C6   120.20  3.000
 7WL  C3   C4   O1   115.94  3.000
 7WL  O1   C4   C5   124.33  3.000
 7WL  C3   C4   C5   119.73  3.000
 7WL  C7   O1   C4   119.67  3.000
 7WL  H10  C7   H9   107.74  3.000
 7WL  H10  C7   C21  110.72  3.000
 7WL  H9   C7   C21  110.60  3.000
 7WL  H10  C7   O1   109.96  3.000
 7WL  H9   C7   O1   110.00  3.000
 7WL  C21  C7   O1   107.84  3.000
 7WL  H13  C21  H12  107.94  3.000
 7WL  H13  C21  H11  108.00  3.000
 7WL  H12  C21  H11  108.68  3.000
 7WL  H13  C21  C7   109.30  3.000
 7WL  H12  C21  C7   111.36  3.000
 7WL  H11  C21  C7   111.44  3.000
 7WL  C9   C3   C4   120.41  3.000
 7WL  C4   C3   C2   119.09  3.000
 7WL  C9   C3   C2   120.48  3.000
 7WL  H15  C9   H14  108.79  3.000
 7WL  H15  C9   S1   109.49  3.000
 7WL  H14  C9   S1   109.87  3.000
 7WL  H15  C9   C3   110.30  3.000
 7WL  H14  C9   C3   111.56  3.000
 7WL  S1   C9   C3   106.80  3.000
 7WL  C13  C10  C11  111.60  3.000
 7WL  C13  C10  S1   123.31  3.000
 7WL  C11  C10  S1   125.09  3.000
 7WL  H16  C11  C12  122.41  3.000
 7WL  H16  C11  C10  124.88  3.000
 7WL  C12  C11  C10  112.71  3.000
 7WL  H17  C12  S2   120.12  3.000
 7WL  H17  C12  C11  127.21  3.000
 7WL  S2   C12  C11  112.67  3.000
 7WL  C13  S2   C12   91.63  3.000
 7WL  C14  C13  S2   124.38  3.000
 7WL  C14  C13  C10  124.23  3.000
 7WL  S2   C13  C10  111.39  3.000
 7WL  O2   C14  C13  121.74  3.000
 7WL  O2   C14  N1   121.22  3.000
 7WL  C13  C14  N1   117.04  3.000
 7WL  C16  C15  S3   119.79  3.000
 7WL  S3   C15  C20  118.31  3.000
 7WL  C16  C15  C20  121.89  3.000
 7WL  H18  C16  C15  121.13  3.000
 7WL  H18  C16  C17  120.22  3.000
 7WL  C15  C16  C17  118.65  3.000
 7WL  C15  S3   O3   109.43  3.000
 7WL  O3   S3   O4   120.05  3.000
 7WL  C15  S3   O4   109.23  3.000
 7WL  O3   S3   N1   109.41  3.000
 7WL  O4   S3   N1   103.38  3.000
 7WL  C15  S3   N1   104.07  3.000
 7WL  C10  S1   C9   101.92  3.000
 7WL  C1   C8   F2   111.89  3.000
 7WL  C1   C8   F1   111.97  3.000
 7WL  F2   C8   F1   106.04  3.000
 7WL  C1   C8   F3   112.74  3.000
 7WL  F2   C8   F3   106.89  3.000
 7WL  F1   C8   F3   106.90  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
 7WL  CONST_01  C20  C15  C16  C17     0.00   0.0  0
 7WL  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 7WL  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 7WL  CONST_04  C15  C20  C19  C18     0.00   0.0  0
 7WL  CONST_05  C16  C17  C18  C19     0.00   0.0  0
 7WL  CONST_06  C16  C15  C20  C19     0.00   0.0  0
 7WL  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 7WL  CONST_08  C4   C5   C6   C1      0.00   0.0  0
 7WL  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 7WL  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 7WL  CONST_11  C3   C2   C1   C6      0.00   0.0  0
 7WL  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 7WL  CONST_13  S2   C12  C11  C10     0.00   0.0  0
 7WL  CONST_14  C12  S2   C13  C10     0.00   0.0  0
 7WL  CONST_15  C13  S2   C12  C11     0.00   0.0  0
 7WL  CONST_16  S2   C13  C10  C11     0.00   0.0  0
 7WL  CONST_17  C13  C10  C11  C12     0.00   0.0  0
 7WL  CONST_18  S3   C15  C16  C17   180.00   0.0  0
 7WL  CONST_19  S3   C15  C20  C19   180.00   0.0  0
 7WL  CONST_20  C3   C2   C1   C8    180.00   0.0  0
 7WL  CONST_21  C5   C6   C1   C8    180.00   0.0  0
 7WL  CONST_22  C9   C3   C2   C1    180.00   0.0  0
 7WL  CONST_23  O1   C4   C3   C2    180.00   0.0  0
 7WL  CONST_24  O1   C4   C5   C6    180.00   0.0  0
 7WL  CONST_25  C9   C3   C4   C5    180.00   0.0  0
 7WL  CONST_26  C12  C11  C10  S1    180.00   0.0  0
 7WL  CONST_27  S2   C13  C10  S1    180.00   0.0  0
 7WL  CONST_28  C14  C13  C10  C11   180.00   0.0  0
 7WL  CONST_29  C14  C13  S2   C12   180.00   0.0  0
 7WL  CONST_30  H3   C19  C18  C17   180.00   0.0  0
 7WL  CONST_31  H18  C16  C17  C18   180.00   0.0  0
 7WL  CONST_32  H4   C20  C19  C18   180.00   0.0  0
 7WL  CONST_33  H1   C17  C18  C19   180.00   0.0  0
 7WL  CONST_34  H2   C18  C19  C20   180.00   0.0  0
 7WL  CONST_35  H8   C5   C6   C1    180.00   0.0  0
 7WL  CONST_36  H7   C6   C1   C2    180.00   0.0  0
 7WL  CONST_37  H6   C2   C1   C6    180.00   0.0  0
 7WL  CONST_38  H17  C12  C11  C10   180.00   0.0  0
 7WL  CONST_39  H16  C11  C12  S2    180.00   0.0  0
 7WL  CONST_40  S3   N1   C14  C13   180.00   0.0  0
 7WL  CONST_41  H5   N1   C14  C13     0.00   0.0  0
 7WL  CONST_42  S3   N1   C14  O2      0.00   0.0  0
 7WL  Var_01    N1   S3   C15  C20    75.98  30.0  2
 7WL  Var_02    S2   C13  C14  N1      1.56  30.0  2
 7WL  Var_03    C2   C1   C8   F3   -179.83  30.0  2
 7WL  Var_04    S1   C9   C3   C2     98.86  30.0  2
 7WL  Var_05    C3   C4   O1   C7   -179.32  30.0  1
 7WL  Var_06    C11  C10  S1   C9     -1.29  30.0  2
 7WL  Var_07    C21  C7   O1   C4   -179.38  30.0  3
 7WL  Var_08    C15  S3   N1   C14    64.79  30.0  3
 7WL  Var_09    H11  C21  C7   O1    -60.48  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
 7WL  plan-1  C10  0.020
 7WL  plan-1  C11  0.020
 7WL  plan-1  C12  0.020
 7WL  plan-1  S2   0.020
 7WL  plan-1  C13  0.020
 7WL  plan-1  C14  0.020
 7WL  plan-1  H16  0.020
 7WL  plan-1  H17  0.020
 7WL  plan-1  S1   0.020
 7WL  plan-2  C17  0.020
 7WL  plan-2  C18  0.020
 7WL  plan-2  C19  0.020
 7WL  plan-2  C20  0.020
 7WL  plan-2  C15  0.020
 7WL  plan-2  C16  0.020
 7WL  plan-2  H1   0.020
 7WL  plan-2  H2   0.020
 7WL  plan-2  H3   0.020
 7WL  plan-2  H4   0.020
 7WL  plan-2  H18  0.020
 7WL  plan-2  S3   0.020
 7WL  plan-3  C1   0.020
 7WL  plan-3  C2   0.020
 7WL  plan-3  C6   0.020
 7WL  plan-3  C5   0.020
 7WL  plan-3  C4   0.020
 7WL  plan-3  O1   0.020
 7WL  plan-3  C3   0.020
 7WL  plan-3  C9   0.020
 7WL  plan-3  H6   0.020
 7WL  plan-3  H7   0.020
 7WL  plan-3  H8   0.020
 7WL  plan-3  C8   0.020
 7WL  plan-4  N1   0.020
 7WL  plan-4  C13  0.020
 7WL  plan-4  C14  0.020
 7WL  plan-4  O2   0.020
 7WL  plan-4  H5   0.020
 7WL  plan-4  S3   0.020

