# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:39:28 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1CC(C)C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
#
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
 94S  94S  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide  ligand  43  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_94S
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
 94S  C5   C   C     0   0.785  -0.0744   1.6543   0.1177
 94S  C8   C   CR5   0  -0.389  -4.1294  -0.5234  -1.3451
 94S  C9   C   CR6   0  -0.222   2.9977   1.3271   1.0238
 94S  C10  C   CR6   0   0.050   4.2691  -0.5043   0.0994
 94S  C2   C   CR5   0   0.315  -2.0807   0.6401  -0.8398
 94S  C11  C   CR15  0   0.031  -3.5830  -0.7884  -0.1364
 94S  C15  C   CR6   0   0.370   4.2501  -1.1088   1.3730
 94S  C12  C   CR16  0  -0.264   3.6490   0.7204  -0.0480
 94S  C17  C   CH2   0  -0.482   4.9163  -1.1768  -1.0770
 94S  C18  C   CR16  0  -0.218   2.9675   0.7262   2.2683
 94S  C19  C   CR16  0  -0.377   3.6042  -0.4914   2.4435
 94S  C22  C   CH1   0  -0.233   4.0856  -2.3273  -1.6707
 94S  C24  C   CH3   0  -0.652   2.7159  -1.8491  -2.1386
 94S  C25  C   CH3   0  -0.656   4.8492  -2.9782  -2.8191
 94S  N3   N   NC1   0  -0.850   0.9284   2.5287  -0.2441
 94S  N6   N   NH1   0  -0.743  -0.9710   1.4470  -0.9041
 94S  N7   N   N     0  -0.389  -2.4213  -0.1259   0.1390
 94S  O13  O   OS    0  -0.625   1.7213   3.3787   2.0302
 94S  O14  O   OS    0  -0.647   3.0640   3.7187  -0.0614
 94S  O16  O   O     0  -0.437  -0.1271   1.1415   1.2069
 94S  O21  O   O2    0  -0.452   4.8802  -2.2825   1.4709
 94S  S1   S   S     0   1.391   2.2224   2.8766   0.7690
 94S  S4   S   S2    0   0.269  -3.1610   0.6205  -2.2048
 94S  H1   H   HCR5  0   0.295  -3.9981  -1.4698   0.5922
 94S  H2   H   HCR6  0   0.280   3.6645   1.1933  -1.0228
 94S  H3   H   HCH2  0   0.239   5.0794  -0.4263  -1.8565
 94S  H4   H   HCH2  0   0.247   5.9041  -1.5537  -0.8002
 94S  H5   H   HCR6  0   0.285   2.4609   1.1877   3.1036
 94S  H6   H   HCR6  0   0.294   3.5847  -0.9457   3.4237
 94S  H7   H   HCH1  0   0.229   3.9401  -3.0814  -0.8912
 94S  H8   H   HCH3  0   0.266   5.4644  -3.8734   2.5564
 94S  H9   H   HCH3  0   0.236   5.4061  -2.3652   3.4874
 94S  H10  H   HCH3  0   0.236   3.8997  -3.2091   3.0605
 94S  H11  H   HCH3  0   0.230   2.1444  -2.6706  -2.5736
 94S  H12  H   HCH3  0   0.227   2.1237  -1.4354  -1.3213
 94S  H13  H   HCH3  0   0.213   2.8144  -1.0734  -2.9020
 94S  H14  H   HCH3  0   0.226   5.8344  -3.3243  -2.5016
 94S  H15  H   HCH3  0   0.229   4.3051  -3.8393  -3.2099
 94S  H16  H   HCH3  0   0.215   4.9907  -2.2750  -3.6435
 94S  H17  H   HNC1  0   0.447   0.9952   2.9169  -1.1777
 94S  H18  H   HNH1  0   0.439  -0.8267   1.9497  -1.7674
 94S  BR2  BR  BR    0   0.038  -5.6782  -1.2190  -2.0826
 94S  C23  C   CH3   0  -0.443   4.9051  -2.9560   2.7173

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
 94S  C23  O21  single    1.417  0.020  1.417
 94S  C19  C18  aromatic  1.385  0.020  1.385
 94S  C19  C15  aromatic  1.394  0.020  1.394
 94S  C18  C9   aromatic  1.382  0.020  1.382
 94S  N7   C2   aromatic  1.289  0.020  1.289
 94S  N7   C11  aromatic  1.365  0.020  1.365
 94S  N6   C2   single    1.374  0.020  1.374
 94S  N6   C5   single    1.375  0.020  1.375
 94S  O21  C15  single    1.336  0.020  1.336
 94S  N3   C5   single    1.379  0.020  1.379
 94S  N3   S1   single    1.680  0.020  1.680
 94S  C2   S4   aromatic  1.741  0.020  1.741
 94S  C11  C8   aromatic  1.353  0.020  1.353
 94S  C15  C10  aromatic  1.410  0.020  1.410
 94S  O14  S1   double    1.452  0.020  1.452
 94S  C5   O16  double    1.205  0.020  1.205
 94S  C9   S1   single    1.751  0.020  1.751
 94S  C9   C12  aromatic  1.393  0.020  1.393
 94S  S1   O13  double    1.447  0.020  1.447
 94S  C8   S4   aromatic  1.728  0.020  1.728
 94S  C8   BR2  single    1.851  0.020  1.851
 94S  C10  C12  aromatic  1.381  0.020  1.381
 94S  C10  C17  single    1.502  0.020  1.502
 94S  C17  C22  single    1.538  0.020  1.538
 94S  C22  C25  single    1.525  0.020  1.525
 94S  C22  C24  single    1.524  0.020  1.524
 94S  C11  H1   single    0.930  0.020  1.080
 94S  C12  H2   single    0.930  0.020  1.080
 94S  C17  H3   single    0.970  0.020  1.090
 94S  C17  H4   single    0.970  0.020  1.090
 94S  C18  H5   single    0.930  0.020  1.080
 94S  C19  H6   single    0.930  0.020  1.080
 94S  C22  H7   single    0.970  0.020  1.090
 94S  C23  H8   single    0.970  0.020  1.090
 94S  C23  H9   single    0.970  0.020  1.090
 94S  C23  H10  single    0.970  0.020  1.090
 94S  C24  H11  single    0.970  0.020  1.090
 94S  C24  H12  single    0.970  0.020  1.090
 94S  C24  H13  single    0.970  0.020  1.090
 94S  C25  H14  single    0.970  0.020  1.090
 94S  C25  H15  single    0.970  0.020  1.090
 94S  C25  H16  single    0.970  0.020  1.090
 94S  N3   H17  single    0.860  0.020  1.020
 94S  N6   H18  single    0.860  0.020  1.020

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
 94S  O16  C5   N6   125.38  3.000
 94S  O16  C5   N3   122.61  3.000
 94S  N6   C5   N3   112.01  3.000
 94S  BR2  C8   S4   121.30  3.000
 94S  BR2  C8   C11  128.34  3.000
 94S  S4   C8   C11  110.36  3.000
 94S  S1   C9   C18  120.39  3.000
 94S  S1   C9   C12  118.70  3.000
 94S  C18  C9   C12  120.90  3.000
 94S  C17  C10  C12  120.48  3.000
 94S  C17  C10  C15  121.43  3.000
 94S  C12  C10  C15  118.08  3.000
 94S  S4   C2   N7   115.14  3.000
 94S  S4   C2   N6   118.12  3.000
 94S  N7   C2   N6   126.74  3.000
 94S  H1   C11  N7   119.79  3.000
 94S  H1   C11  C8   124.81  3.000
 94S  N7   C11  C8   115.39  3.000
 94S  O21  C15  C19  123.46  3.000
 94S  O21  C15  C10  115.88  3.000
 94S  C19  C15  C10  120.66  3.000
 94S  H2   C12  C10  118.47  3.000
 94S  H2   C12  C9   120.58  3.000
 94S  C10  C12  C9   120.94  3.000
 94S  H4   C17  H3   106.39  3.000
 94S  H4   C17  C22  109.14  3.000
 94S  H3   C17  C22  108.57  3.000
 94S  H4   C17  C10  110.22  3.000
 94S  H3   C17  C10  108.37  3.000
 94S  C22  C17  C10  113.87  3.000
 94S  H5   C18  C19  119.55  3.000
 94S  H5   C18  C9   121.38  3.000
 94S  C19  C18  C9   119.08  3.000
 94S  H6   C19  C18  118.43  3.000
 94S  H6   C19  C15  121.24  3.000
 94S  C18  C19  C15  120.33  3.000
 94S  H7   C22  C25  107.99  3.000
 94S  H7   C22  C24  108.38  3.000
 94S  C25  C22  C24  110.65  3.000
 94S  H7   C22  C17  108.20  3.000
 94S  C24  C22  C17  111.66  3.000
 94S  C25  C22  C17  109.85  3.000
 94S  H13  C24  H12  107.65  3.000
 94S  H13  C24  H11  107.64  3.000
 94S  H12  C24  H11  107.45  3.000
 94S  H13  C24  C22  110.86  3.000
 94S  H12  C24  C22  112.14  3.000
 94S  H11  C24  C22  110.90  3.000
 94S  H16  C25  H15  107.59  3.000
 94S  H16  C25  H14  107.85  3.000
 94S  H15  C25  H14  107.71  3.000
 94S  H16  C25  C22  110.99  3.000
 94S  H15  C25  C22  110.91  3.000
 94S  H14  C25  C22  111.61  3.000
 94S  H17  N3   S1   115.18  3.000
 94S  H17  N3   C5   122.19  3.000
 94S  S1   N3   C5   122.23  3.000
 94S  H18  N6   C2   116.62  3.000
 94S  H18  N6   C5   117.86  3.000
 94S  C2   N6   C5   125.49  3.000
 94S  C11  N7   C2   111.10  3.000
 94S  C23  O21  C15  119.36  3.000
 94S  O14  S1   O13  119.87  3.000
 94S  O13  S1   N3   109.31  3.000
 94S  O14  S1   N3   102.81  3.000
 94S  O13  S1   C9   109.48  3.000
 94S  O14  S1   C9   109.87  3.000
 94S  N3   S1   C9   104.22  3.000
 94S  C2   S4   C8    88.00  3.000
 94S  H10  C23  H9   109.03  3.000
 94S  H10  C23  H8   108.95  3.000
 94S  H9   C23  H8   108.97  3.000
 94S  H10  C23  O21  111.74  3.000
 94S  H9   C23  O21  111.79  3.000
 94S  H8   C23  O21  106.27  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
 94S  CONST_01  C2   N7   C11  C8      0.00   0.0  0
 94S  CONST_02  N7   C2   S4   C8      0.00   0.0  0
 94S  CONST_03  C15  C19  C18  C9      0.00   0.0  0
 94S  CONST_04  C15  C10  C12  C9      0.00   0.0  0
 94S  CONST_05  C18  C19  C15  C10     0.00   0.0  0
 94S  CONST_06  C18  C9   C12  C10     0.00   0.0  0
 94S  CONST_07  C11  C8   S4   C2      0.00   0.0  0
 94S  CONST_08  S4   C2   N7   C11     0.00   0.0  0
 94S  CONST_09  C19  C18  C9   C12     0.00   0.0  0
 94S  CONST_10  C19  C15  C10  C12     0.00   0.0  0
 94S  CONST_11  S4   C8   C11  N7      0.00   0.0  0
 94S  CONST_12  N6   C2   S4   C8    180.00   0.0  0
 94S  CONST_13  C17  C10  C12  C9    180.00   0.0  0
 94S  CONST_14  S1   C9   C12  C10   180.00   0.0  0
 94S  CONST_15  BR2  C8   S4   C2    180.00   0.0  0
 94S  CONST_16  N6   C2   N7   C11   180.00   0.0  0
 94S  CONST_17  O21  C15  C10  C12   180.00   0.0  0
 94S  CONST_18  C19  C15  C10  C17   180.00   0.0  0
 94S  CONST_19  O21  C15  C19  C18   180.00   0.0  0
 94S  CONST_20  S1   C9   C18  C19   180.00   0.0  0
 94S  CONST_21  BR2  C8   C11  N7    180.00   0.0  0
 94S  CONST_22  H6   C19  C18  C9    180.00   0.0  0
 94S  CONST_23  H1   C11  N7   C2    180.00   0.0  0
 94S  CONST_24  H5   C18  C19  C15   180.00   0.0  0
 94S  CONST_25  H2   C12  C10  C15   180.00   0.0  0
 94S  CONST_26  N7   C2   N6   C5      0.00   0.0  0
 94S  CONST_27  S4   C2   N6   C5    180.00   0.0  0
 94S  CONST_28  H18  N6   C2   N7    180.00   0.0  0
 94S  CONST_29  O16  C5   N6   C2      0.00   0.0  0
 94S  CONST_30  N3   C5   N6   C2    180.00   0.0  0
 94S  CONST_31  S1   N3   C5   O16     0.00   0.0  0
 94S  CONST_32  S1   N3   C5   N6    180.00   0.0  0
 94S  CONST_33  H17  N3   C5   O16   180.00   0.0  0
 94S  Var_01    C22  C17  C10  C15    75.89  30.0  2
 94S  Var_02    N3   S1   C9   C12    68.47  30.0  2
 94S  Var_03    C9   S1   N3   C5     60.14  30.0  3
 94S  Var_04    C25  C22  C17  C10  -177.76  30.0  3
 94S  Var_05    H8   C23  O21  C15   179.98  30.0  3
 94S  Var_06    H14  C25  C22  C17    56.11  30.0  3
 94S  Var_07    H11  C24  C22  C17   178.98  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
 94S  plan-1  C8   0.020
 94S  plan-1  C2   0.020
 94S  plan-1  C11  0.020
 94S  plan-1  N6   0.020
 94S  plan-1  N7   0.020
 94S  plan-1  S4   0.020
 94S  plan-1  H1   0.020
 94S  plan-1  BR2  0.020
 94S  plan-2  C9   0.020
 94S  plan-2  C10  0.020
 94S  plan-2  C15  0.020
 94S  plan-2  C12  0.020
 94S  plan-2  C17  0.020
 94S  plan-2  C18  0.020
 94S  plan-2  C19  0.020
 94S  plan-2  O21  0.020
 94S  plan-2  S1   0.020
 94S  plan-2  H2   0.020
 94S  plan-2  H5   0.020
 94S  plan-2  H6   0.020
 94S  plan-3  C5   0.020
 94S  plan-3  C2   0.020
 94S  plan-3  N3   0.020
 94S  plan-3  N6   0.020
 94S  plan-3  O16  0.020
 94S  plan-3  S1   0.020
 94S  plan-3  H17  0.020
 94S  plan-3  H18  0.020

