# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:56:32 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[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
 GWJ  GWJ  2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide  ligand  51  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GWJ
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
 GWJ  C1    C   CR6   0   0.383  -3.2431   1.9342   0.5625
 GWJ  C2    C   CR6   0  -0.160  -4.0594   0.8106   0.4067
 GWJ  C3    C   CR16  0  -0.222  -5.3325   0.9486  -0.1346
 GWJ  C6    C   CR16  0  -0.348  -3.6767   3.1759   0.1143
 GWJ  C4    C   CR6   0  -0.049  -5.7519   2.1895  -0.5780
 GWJ  C5    C   CR16  0  -0.194  -4.9287   3.3006  -0.4653
 GWJ  CL    CL  CL    0  -0.119  -7.3212   2.3562  -1.2891
 GWJ  C7    C   C     0   0.395  -3.5907  -0.5397   0.8266
 GWJ  O1    O   O     0  -0.362  -4.2963  -1.2783   1.4742
 GWJ  C8    C   CR6   0  -0.006  -2.2356  -0.9762   0.3792
 GWJ  C9    C   CR16  0  -0.198  -1.5234  -1.8794   1.1608
 GWJ  C10   C   CR6   0  -0.014  -0.2621  -2.2832   0.7593
 GWJ  C11   C   CR16  0  -0.195   0.2946  -1.8360  -0.4256
 GWJ  C12   C   CR6   0   0.011  -0.4385  -0.9489  -1.2085
 GWJ  C13   C   CR16  0  -0.278  -1.6974  -0.5093  -0.8113
 GWJ  CL1   CL  CL    0  -0.092   0.6592  -3.3357   1.7685
 GWJ  O2    O   O2    0  -0.467  -2.0762   1.7426   1.2065
 GWJ  C15   C   CH2   0  -0.319  -0.9241   2.4168   0.7505
 GWJ  C16   C   C     0   0.543   0.2464   1.4807   1.0245
 GWJ  O3    O   O     0  -0.426   0.2328   0.7079   1.9549
 GWJ  N1    N   NH1   0  -0.761   1.2656   1.6213   0.1339
 GWJ  C17   C   CR6   0   0.327   2.4669   0.9190   0.0602
 GWJ  C18   C   CR6   0   0.067   3.3555   1.2773  -0.9696
 GWJ  C23   C   CH3   0  -0.779   3.0404   2.3906  -1.9241
 GWJ  C19   C   CR16  0  -0.286   4.5440   0.5751  -1.0963
 GWJ  C20   C   CR6   0  -0.212   4.8554  -0.4566  -0.2241
 GWJ  C21   C   CR16  0  -0.229   3.9830  -0.8065   0.7936
 GWJ  C22   C   CR16  0  -0.296   2.7930  -0.1194   0.9382
 GWJ  N3    N   NC2   0  -0.887   7.2524  -0.7573   0.8479
 GWJ  S     S   S     0   1.360   6.3639  -1.3502  -0.4139
 GWJ  O4    O   OS    0  -0.668   6.1404  -2.7570  -0.1118
 GWJ  O5    O   OS    0  -0.653   6.9274  -1.0064  -1.7134
 GWJ  C26   C   CSP   0   0.067   0.1327  -0.4535  -2.4194
 GWJ  N2    N   NS    0  -0.238   0.6027  -0.0347  -3.3836
 GWJ  H3    H   HCR6  0   0.294  -5.9707   0.0814  -0.2414
 GWJ  H6    H   HCR6  0   0.301  -3.0554   4.0550   0.2280
 GWJ  H5    H   HCR6  0   0.295  -5.2634   4.2680  -0.8139
 GWJ  H9    H   HCR6  0   0.300  -1.9384  -2.2380   2.0933
 GWJ  H11   H   HCR6  0   0.315   1.2775  -2.1612  -0.7360
 GWJ  H13   H   HCR6  0   0.304  -2.2477   0.1763  -1.4422
 GWJ  H15   H   HCH2  0   0.266  -0.9995   2.6644  -0.3127
 GWJ  H15A  H   HCH2  0   0.298  -0.7681   3.3529   1.2984
 GWJ  HN1   H   HNH1  0   0.435   1.1377   2.3370  -0.5653
 GWJ  H23   H   HCH3  0   0.262   2.8893   3.3413  -1.4082
 GWJ  H23A  H   HCH3  0   0.277   3.8566   2.5331  -2.6291
 GWJ  H23B  H   HCH3  0   0.258   2.1437   2.1842  -2.5131
 GWJ  H19   H   HCR6  0   0.279   5.2271   0.8468  -1.8905
 GWJ  H21   H   HCR6  0   0.285   4.2113  -1.6100   1.4809
 GWJ  H22   H   HCR6  0   0.302   2.1201  -0.4024   1.7293
 GWJ  HN3   H   HNC2  0   0.418   8.0423  -1.3603   1.0598
 GWJ  HN3A  H   HNC2  0   0.414   7.5744   0.1916   0.6854

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
 GWJ  C1   C2    aromatic  1.397  0.020  1.397
 GWJ  C1   C6    aromatic  1.389  0.020  1.389
 GWJ  C1   O2    single    1.347  0.020  1.347
 GWJ  C2   C3    aromatic  1.390  0.020  1.390
 GWJ  C2   C7    single    1.490  0.020  1.490
 GWJ  C3   C4    aromatic  1.383  0.020  1.383
 GWJ  C6   C5    aromatic  1.385  0.020  1.385
 GWJ  C4   C5    aromatic  1.387  0.020  1.387
 GWJ  C4   CL    single    1.731  0.020  1.731
 GWJ  C7   O1    double    1.209  0.020  1.209
 GWJ  C7   C8    single    1.492  0.020  1.492
 GWJ  C8   C9    aromatic  1.391  0.020  1.391
 GWJ  C8   C13   aromatic  1.387  0.020  1.387
 GWJ  C9   C10   aromatic  1.384  0.020  1.384
 GWJ  C10  C11   aromatic  1.383  0.020  1.383
 GWJ  C10  CL1   single    1.725  0.020  1.725
 GWJ  C11  C12   aromatic  1.392  0.020  1.392
 GWJ  C12  C13   aromatic  1.391  0.020  1.391
 GWJ  C12  C26   single    1.428  0.020  1.428
 GWJ  O2   C15   single    1.411  0.020  1.411
 GWJ  C15  C16   single    1.524  0.020  1.524
 GWJ  C16  O3    double    1.210  0.020  1.210
 GWJ  C16  N1    single    1.361  0.020  1.361
 GWJ  N1   C17   single    1.394  0.020  1.394
 GWJ  C17  C18   aromatic  1.407  0.020  1.407
 GWJ  C17  C22   aromatic  1.398  0.020  1.398
 GWJ  C18  C23   single    1.500  0.020  1.500
 GWJ  C18  C19   aromatic  1.386  0.020  1.386
 GWJ  C19  C20   aromatic  1.386  0.020  1.386
 GWJ  C20  C21   aromatic  1.385  0.020  1.385
 GWJ  C20  S     single    1.764  0.020  1.764
 GWJ  C21  C22   aromatic  1.382  0.020  1.382
 GWJ  N3   S     single    1.653  0.020  1.653
 GWJ  S    O4    double    1.456  0.020  1.456
 GWJ  S    O5    double    1.458  0.020  1.458
 GWJ  C26  N2    triple    1.152  0.020  1.152
 GWJ  C3   H3    single    0.930  0.020  1.080
 GWJ  C6   H6    single    0.930  0.020  1.080
 GWJ  C5   H5    single    0.930  0.020  1.080
 GWJ  C9   H9    single    0.930  0.020  1.080
 GWJ  C11  H11   single    0.930  0.020  1.080
 GWJ  C13  H13   single    0.930  0.020  1.080
 GWJ  C15  H15   single    0.970  0.020  1.090
 GWJ  C15  H15A  single    0.970  0.020  1.090
 GWJ  N1   HN1   single    0.860  0.020  1.020
 GWJ  C23  H23   single    0.970  0.020  1.090
 GWJ  C23  H23A  single    0.970  0.020  1.090
 GWJ  C23  H23B  single    0.970  0.020  1.090
 GWJ  C19  H19   single    0.930  0.020  1.080
 GWJ  C21  H21   single    0.930  0.020  1.080
 GWJ  C22  H22   single    0.930  0.020  1.080
 GWJ  N3   HN3   single    0.890  0.020  1.040
 GWJ  N3   HN3A  single    0.890  0.020  1.040

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
 GWJ  O2    C1   C6    123.49  3.000
 GWJ  O2    C1   C2    116.43  3.000
 GWJ  C6    C1   C2    120.02  3.000
 GWJ  C7    C2   C3    119.19  3.000
 GWJ  C7    C2   C1    120.90  3.000
 GWJ  C3    C2   C1    119.90  3.000
 GWJ  H3    C3   C4    120.57  3.000
 GWJ  H3    C3   C2    119.94  3.000
 GWJ  C4    C3   C2    119.44  3.000
 GWJ  H6    C6   C5    119.31  3.000
 GWJ  H6    C6   C1    120.86  3.000
 GWJ  C5    C6   C1    119.83  3.000
 GWJ  CL    C4   C5    119.62  3.000
 GWJ  CL    C4   C3    119.54  3.000
 GWJ  C5    C4   C3    120.84  3.000
 GWJ  H5    C5   C4    120.44  3.000
 GWJ  H5    C5   C6    119.68  3.000
 GWJ  C4    C5   C6    119.88  3.000
 GWJ  C8    C7   O1    120.77  3.000
 GWJ  C8    C7   C2    117.79  3.000
 GWJ  O1    C7   C2    121.40  3.000
 GWJ  C13   C8   C9    120.15  3.000
 GWJ  C13   C8   C7    120.74  3.000
 GWJ  C9    C8   C7    119.11  3.000
 GWJ  H9    C9   C10   120.20  3.000
 GWJ  H9    C9   C8    120.22  3.000
 GWJ  C10   C9   C8    119.55  3.000
 GWJ  CL1   C10  C11   118.91  3.000
 GWJ  CL1   C10  C9    119.68  3.000
 GWJ  C11   C10  C9    121.40  3.000
 GWJ  H11   C11  C12   120.61  3.000
 GWJ  H11   C11  C10   120.97  3.000
 GWJ  C12   C11  C10   118.42  3.000
 GWJ  C26   C12  C13   119.64  3.000
 GWJ  C26   C12  C11   119.18  3.000
 GWJ  C13   C12  C11   121.15  3.000
 GWJ  H13   C13  C12   119.60  3.000
 GWJ  H13   C13  C8    121.08  3.000
 GWJ  C12   C13  C8    119.31  3.000
 GWJ  C15   O2   C1    119.02  3.000
 GWJ  H15A  C15  H15   107.60  3.000
 GWJ  H15A  C15  C16   109.00  3.000
 GWJ  H15   C15  C16   111.51  3.000
 GWJ  H15A  C15  O2    111.28  3.000
 GWJ  H15   C15  O2    111.47  3.000
 GWJ  C16   C15  O2    106.00  3.000
 GWJ  N1    C16  O3    125.30  3.000
 GWJ  N1    C16  C15   113.21  3.000
 GWJ  O3    C16  C15   121.48  3.000
 GWJ  HN1   N1   C17   115.48  3.000
 GWJ  HN1   N1   C16   115.60  3.000
 GWJ  C17   N1   C16   128.92  3.000
 GWJ  C22   C17  C18   120.10  3.000
 GWJ  C22   C17  N1    122.83  3.000
 GWJ  C18   C17  N1    117.06  3.000
 GWJ  C19   C18  C23   119.86  3.000
 GWJ  C19   C18  C17   118.65  3.000
 GWJ  C23   C18  C17   121.49  3.000
 GWJ  H23B  C23  H23A  106.93  3.000
 GWJ  H23B  C23  H23   107.80  3.000
 GWJ  H23A  C23  H23   107.21  3.000
 GWJ  H23B  C23  C18   112.04  3.000
 GWJ  H23A  C23  C18   110.61  3.000
 GWJ  H23   C23  C18   111.99  3.000
 GWJ  H19   C19  C20   120.45  3.000
 GWJ  H19   C19  C18   118.75  3.000
 GWJ  C20   C19  C18   120.80  3.000
 GWJ  S     C20  C21   119.32  3.000
 GWJ  S     C20  C19   120.10  3.000
 GWJ  C21   C20  C19   120.57  3.000
 GWJ  H21   C21  C22   118.99  3.000
 GWJ  H21   C21  C20   121.43  3.000
 GWJ  C22   C21  C20   119.58  3.000
 GWJ  H22   C22  C21   118.98  3.000
 GWJ  H22   C22  C17   120.72  3.000
 GWJ  C21   C22  C17   120.29  3.000
 GWJ  HN3A  N3   HN3   109.97  3.000
 GWJ  HN3A  N3   S     112.55  3.000
 GWJ  HN3   N3   S     111.35  3.000
 GWJ  O5    S    O4    118.17  3.000
 GWJ  O5    S    N3    112.84  3.000
 GWJ  O4    S    N3    105.70  3.000
 GWJ  O5    S    C20   107.89  3.000
 GWJ  O4    S    C20   109.63  3.000
 GWJ  N3    S    C20   101.30  3.000
 GWJ  N2    C26  C12   180.00  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
 GWJ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 GWJ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 GWJ  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 GWJ  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 GWJ  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 GWJ  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 GWJ  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 GWJ  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 GWJ  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 GWJ  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 GWJ  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 GWJ  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 GWJ  CONST_13  C20  C19  C18  C17     0.00   0.0  0
 GWJ  CONST_14  C20  C21  C22  C17     0.00   0.0  0
 GWJ  CONST_15  C21  C22  C17  C18     0.00   0.0  0
 GWJ  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 GWJ  CONST_17  C22  C17  C18  C19     0.00   0.0  0
 GWJ  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 GWJ  CONST_19  CL   C4   C3   C2    180.00   0.0  0
 GWJ  CONST_20  O2   C1   C2   C3    180.00   0.0  0
 GWJ  CONST_21  C7   C2   C1   C6    180.00   0.0  0
 GWJ  CONST_22  CL   C4   C5   C6    180.00   0.0  0
 GWJ  CONST_23  C7   C2   C3   C4    180.00   0.0  0
 GWJ  CONST_24  O2   C1   C6   C5    180.00   0.0  0
 GWJ  CONST_25  C10  C9   C8   C7    180.00   0.0  0
 GWJ  CONST_26  C12  C13  C8   C7    180.00   0.0  0
 GWJ  CONST_27  CL1  C10  C9   C8    180.00   0.0  0
 GWJ  CONST_28  C26  C12  C13  C8    180.00   0.0  0
 GWJ  CONST_29  C26  C12  C11  C10   180.00   0.0  0
 GWJ  CONST_30  CL1  C10  C11  C12   180.00   0.0  0
 GWJ  CONST_31  C19  C18  C17  N1    180.00   0.0  0
 GWJ  CONST_32  C21  C22  C17  N1    180.00   0.0  0
 GWJ  CONST_33  S    C20  C19  C18   180.00   0.0  0
 GWJ  CONST_34  C22  C17  C18  C23   180.00   0.0  0
 GWJ  CONST_35  C20  C19  C18  C23   180.00   0.0  0
 GWJ  CONST_36  S    C20  C21  C22   180.00   0.0  0
 GWJ  CONST_37  H3   C3   C2   C1    180.00   0.0  0
 GWJ  CONST_38  H5   C5   C6   C1    180.00   0.0  0
 GWJ  CONST_39  H6   C6   C1   C2    180.00   0.0  0
 GWJ  CONST_40  H13  C13  C8   C9    180.00   0.0  0
 GWJ  CONST_41  H11  C11  C10  C9    180.00   0.0  0
 GWJ  CONST_42  H9   C9   C10  C11   180.00   0.0  0
 GWJ  CONST_43  H19  C19  C18  C17   180.00   0.0  0
 GWJ  CONST_44  H21  C21  C22  C17   180.00   0.0  0
 GWJ  CONST_45  H22  C22  C17  C18   180.00   0.0  0
 GWJ  CONST_46  C18  C17  N1   C16   180.00   0.0  0
 GWJ  CONST_47  C22  C17  N1   C16     0.00   0.0  0
 GWJ  CONST_48  HN1  N1   C17  C18     0.00   0.0  0
 GWJ  CONST_49  C17  N1   C16  C15   180.00   0.0  0
 GWJ  CONST_50  C17  N1   C16  O3      0.00   0.0  0
 GWJ  Var_01    C8   C7   C2   C1    -48.68  30.0  2
 GWJ  Var_02    C9   C8   C7   C2    151.84  30.0  2
 GWJ  Var_03    N3   S    C20  C19   106.13  30.0  2
 GWJ  Var_04    H23  C23  C18  C17    59.02  30.0  2
 GWJ  Var_05    C16  C15  O2   C1   -147.06  30.0  3
 GWJ  Var_06    HN3  N3   S    C20   162.68  30.0  3
 GWJ  Var_07    O3   C16  C15  O2    -30.38  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
 GWJ  plan-1  C1   0.020
 GWJ  plan-1  C2   0.020
 GWJ  plan-1  C3   0.020
 GWJ  plan-1  C6   0.020
 GWJ  plan-1  C4   0.020
 GWJ  plan-1  C5   0.020
 GWJ  plan-1  CL   0.020
 GWJ  plan-1  C7   0.020
 GWJ  plan-1  O2   0.020
 GWJ  plan-1  H3   0.020
 GWJ  plan-1  H6   0.020
 GWJ  plan-1  H5   0.020
 GWJ  plan-2  C7   0.020
 GWJ  plan-2  C8   0.020
 GWJ  plan-2  C9   0.020
 GWJ  plan-2  C10  0.020
 GWJ  plan-2  C11  0.020
 GWJ  plan-2  C12  0.020
 GWJ  plan-2  C13  0.020
 GWJ  plan-2  CL1  0.020
 GWJ  plan-2  C26  0.020
 GWJ  plan-2  N2   0.020
 GWJ  plan-2  H9   0.020
 GWJ  plan-2  H11  0.020
 GWJ  plan-2  H13  0.020
 GWJ  plan-3  N1   0.020
 GWJ  plan-3  C17  0.020
 GWJ  plan-3  C18  0.020
 GWJ  plan-3  C23  0.020
 GWJ  plan-3  C19  0.020
 GWJ  plan-3  C20  0.020
 GWJ  plan-3  C21  0.020
 GWJ  plan-3  C22  0.020
 GWJ  plan-3  S    0.020
 GWJ  plan-3  H19  0.020
 GWJ  plan-3  H21  0.020
 GWJ  plan-3  H22  0.020
 GWJ  plan-4  C15  0.020
 GWJ  plan-4  C16  0.020
 GWJ  plan-4  O3   0.020
 GWJ  plan-4  N1   0.020
 GWJ  plan-4  C17  0.020
 GWJ  plan-4  HN1  0.020
 GWJ  plan-5  C2   0.020
 GWJ  plan-5  C7   0.020
 GWJ  plan-5  O1   0.020
 GWJ  plan-5  C8   0.020

