# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:16:32 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
#
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
 96G  96G  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide  ligand  38  26  .  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_96G
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
 96G  C7    C   C     0   0.818  -1.5756   2.0500  -0.1073
 96G  C9    C   CR5   0  -0.196   3.2942   0.8361  -0.1814
 96G  C3    C   CR5   0   0.319  -3.3873   0.7266  -0.9687
 96G  C2    C   CR5   0  -0.471   1.6372   2.6248   0.1049
 96G  C11   C   CR5   0  -0.388  -4.3731  -1.4451  -0.7423
 96G  C14   C   CR15  0   0.017  -4.9807  -0.6246  -1.6294
 96G  C13   C   CR15  0  -0.235   3.4355   1.8530  -1.0969
 96G  C12   C   CR15  0  -0.111   2.4901   2.8821  -0.9321
 96G  C17   C   CR6   0   0.119   4.0958  -0.3761  -0.0555
 96G  C19   C   CR16  0  -0.295   4.2226  -1.0521   1.1632
 96G  C20   C   CR16  0  -0.298   4.7736  -0.8895  -1.1597
 96G  C22   C   CR6   0   0.384   5.6749  -2.6898   0.1576
 96G  C23   C   CR16  0  -0.363   5.5580  -2.0281  -1.0642
 96G  C24   C   CR16  0  -0.325   4.9939  -2.1896   1.2713
 96G  C26   C   CH3   0  -0.439   7.1348  -4.3336  -0.7332
 96G  N10   N   N     0  -0.414  -4.4104   0.6094  -1.7501
 96G  N4    N   NC1   0  -0.840  -0.9804   3.2817  -0.2040
 96G  N8    N   NH1   0  -0.722  -2.6549   1.8860  -0.9201
 96G  O15   O   OS    0  -0.619   0.1480   3.3857   2.0659
 96G  O16   O   OS    0  -0.629   0.6864   5.0321   0.2343
 96G  O18   O   O     0  -0.467  -1.1745   1.1760   0.6338
 96G  O25   O   O2    0  -0.464   6.4068  -3.7954   0.3550
 96G  S1    S   S     0   1.399   0.3914   3.6851   0.6738
 96G  S5    S   S2    0   0.286  -3.0166  -0.6632  -0.0035
 96G  S6    S   S2    0   0.332   1.9710   1.1313   0.8783
 96G  BR21  BR  BR    0   0.025  -4.8338  -3.1833  -0.2933
 96G  H1    H   HCR5  0   0.293  -5.8504  -0.8752  -2.2195
 96G  H2    H   HCR5  0   0.279   4.2147   1.8777  -1.8445
 96G  H3    H   HCR5  0   0.300   2.4558   3.7762  -1.5377
 96G  H4    H   HCR6  0   0.261   3.7290  -0.6785   2.0527
 96G  H5    H   HCR6  0   0.265   4.6818  -0.4078  -2.1247
 96G  H6    H   HCR6  0   0.287   6.0615  -2.3869  -1.9513
 96G  H7    H   HCR6  0   0.272   5.0862  -2.6944   2.2245
 96G  H8    H   HCH3  0   0.263   7.6658  -5.2007  -0.3491
 96G  H9    H   HCH3  0   0.233   6.4773  -4.6545  -1.5451
 96G  H10   H   HCH3  0   0.233   7.8630  -3.6204  -1.1275
 96G  H11   H   HNC1  0   0.452  -1.2783   3.9625  -0.8936
 96G  H12   H   HNH1  0   0.440  -2.9710   2.6312  -1.5268

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
 96G  C23   C20  aromatic  1.386  0.020  1.386
 96G  C23   C22  aromatic  1.394  0.020  1.394
 96G  O25   C22  single    1.341  0.020  1.341
 96G  O25   C26  single    1.416  0.020  1.416
 96G  C20   C17  aromatic  1.394  0.020  1.394
 96G  C22   C24  aromatic  1.398  0.020  1.398
 96G  BR21  C11  single    1.853  0.020  1.853
 96G  C17   C9   single    1.459  0.020  1.459
 96G  C17   C19  aromatic  1.399  0.020  1.399
 96G  C24   C19  aromatic  1.379  0.020  1.379
 96G  C13   C9   aromatic  1.376  0.020  1.376
 96G  C13   C12  aromatic  1.407  0.020  1.407
 96G  C11   S5   aromatic  1.731  0.020  1.731
 96G  C11   C14  aromatic  1.353  0.020  1.353
 96G  C9    S6   aromatic  1.721  0.020  1.721
 96G  S5    C3   aromatic  1.732  0.020  1.732
 96G  C12   C2   aromatic  1.367  0.020  1.367
 96G  C14   N10  aromatic  1.365  0.020  1.365
 96G  O18   C7   double    1.214  0.020  1.214
 96G  C3    N10  aromatic  1.293  0.020  1.293
 96G  C3    N8   single    1.372  0.020  1.372
 96G  S6    C2   aromatic  1.715  0.020  1.715
 96G  C2    S1   single    1.732  0.020  1.732
 96G  C7    N8   single    1.361  0.020  1.361
 96G  C7    N4   single    1.371  0.020  1.371
 96G  O16   S1   double    1.447  0.020  1.447
 96G  S1    N4   single    1.678  0.020  1.678
 96G  S1    O15  double    1.445  0.020  1.445
 96G  C14   H1   single    0.930  0.020  1.080
 96G  C13   H2   single    0.930  0.020  1.080
 96G  C12   H3   single    0.930  0.020  1.080
 96G  C19   H4   single    0.930  0.020  1.080
 96G  C20   H5   single    0.930  0.020  1.080
 96G  C23   H6   single    0.930  0.020  1.080
 96G  C24   H7   single    0.930  0.020  1.080
 96G  C26   H8   single    0.970  0.020  1.090
 96G  C26   H9   single    0.970  0.020  1.090
 96G  C26   H10  single    0.970  0.020  1.090
 96G  N4    H11  single    0.860  0.020  1.020
 96G  N8    H12  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
 96G  O18   C7   N8   122.67  3.000
 96G  N8    C7   N4   114.22  3.000
 96G  O18   C7   N4   123.10  3.000
 96G  S6    C9   C17  120.79  3.000
 96G  S6    C9   C13  111.23  3.000
 96G  C17   C9   C13  127.97  3.000
 96G  S5    C3   N8   122.95  3.000
 96G  N8    C3   N10  121.36  3.000
 96G  S5    C3   N10  115.69  3.000
 96G  S6    C2   S1   121.68  3.000
 96G  S1    C2   C12  125.63  3.000
 96G  S6    C2   C12  112.62  3.000
 96G  BR21  C11  S5   120.99  3.000
 96G  S5    C11  C14  110.97  3.000
 96G  BR21  C11  C14  128.03  3.000
 96G  H1    C14  N10  119.86  3.000
 96G  H1    C14  C11  125.39  3.000
 96G  N10   C14  C11  114.75  3.000
 96G  H2    C13  C12  123.30  3.000
 96G  H2    C13  C9   123.48  3.000
 96G  C12   C13  C9   113.18  3.000
 96G  H3    C12  C13  124.12  3.000
 96G  H3    C12  C2   124.13  3.000
 96G  C13   C12  C2   111.74  3.000
 96G  C20   C17  C19  117.90  3.000
 96G  C19   C17  C9   121.76  3.000
 96G  C20   C17  C9   120.33  3.000
 96G  H4    C19  C24  118.36  3.000
 96G  H4    C19  C17  120.46  3.000
 96G  C24   C19  C17  121.17  3.000
 96G  H5    C20  C23  118.36  3.000
 96G  H5    C20  C17  120.08  3.000
 96G  C23   C20  C17  121.55  3.000
 96G  O25   C22  C24  116.34  3.000
 96G  C24   C22  C23  119.17  3.000
 96G  O25   C22  C23  124.49  3.000
 96G  H6    C23  C22  121.49  3.000
 96G  H6    C23  C20  118.66  3.000
 96G  C22   C23  C20  119.85  3.000
 96G  H7    C24  C22  119.55  3.000
 96G  H7    C24  C19  120.10  3.000
 96G  C22   C24  C19  120.35  3.000
 96G  H10   C26  H9   108.93  3.000
 96G  H10   C26  H8   108.82  3.000
 96G  H9    C26  H8   108.79  3.000
 96G  H10   C26  O25  111.84  3.000
 96G  H9    C26  O25  111.92  3.000
 96G  H8    C26  O25  106.43  3.000
 96G  C14   N10  C3   111.06  3.000
 96G  H11   N4   S1   115.77  3.000
 96G  H11   N4   C7   121.57  3.000
 96G  S1    N4   C7   122.27  3.000
 96G  H12   N8   C3   115.75  3.000
 96G  H12   N8   C7   121.15  3.000
 96G  C3    N8   C7   123.10  3.000
 96G  C26   O25  C22  118.76  3.000
 96G  O16   S1   O15  121.32  3.000
 96G  O15   S1   N4   108.46  3.000
 96G  O16   S1   N4   103.39  3.000
 96G  O15   S1   C2   108.11  3.000
 96G  N4    S1   C2   105.61  3.000
 96G  O16   S1   C2   108.87  3.000
 96G  C11   S5   C3    87.53  3.000
 96G  C2    S6   C9    91.22  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
 96G  CONST_01  C23   C20  C17  C9   180.00   0.0  0
 96G  CONST_02  C24   C19  C17  C9   180.00   0.0  0
 96G  CONST_03  C2    C12  C13  C9     0.00   0.0  0
 96G  CONST_04  C12   C2   S6   C9     0.00   0.0  0
 96G  CONST_05  C14   C11  S5   C3     0.00   0.0  0
 96G  CONST_06  C11   C14  N10  C3     0.00   0.0  0
 96G  CONST_07  C17   C9   S6   C2   180.00   0.0  0
 96G  CONST_08  C13   C9   S6   C2     0.00   0.0  0
 96G  CONST_09  N10   C3   S5   C11    0.00   0.0  0
 96G  CONST_10  S5    C3   N10  C14    0.00   0.0  0
 96G  CONST_13  S6    C2   C12  C13    0.00   0.0  0
 96G  CONST_14  C17   C9   C13  C12  180.00   0.0  0
 96G  CONST_15  S6    C9   C13  C12    0.00   0.0  0
 96G  CONST_16  C22   C23  C20  C17    0.00   0.0  0
 96G  CONST_17  C22   C24  C19  C17    0.00   0.0  0
 96G  CONST_18  C23   C20  C17  C19    0.00   0.0  0
 96G  CONST_20  C23   C22  C24  C19    0.00   0.0  0
 96G  CONST_21  C24   C22  C23  C20    0.00   0.0  0
 96G  CONST_23  C24   C19  C17  C20    0.00   0.0  0
 96G  CONST_24  S5    C11  C14  N10    0.00   0.0  0
 96G  CONST_25  S1    C2   S6   C9   180.00   0.0  0
 96G  CONST_26  BR21  C11  S5   C3   180.00   0.0  0
 96G  CONST_27  N8    C3   S5   C11  180.00   0.0  0
 96G  CONST_28  N8    C3   N10  C14  180.00   0.0  0
 96G  CONST_29  S1    C2   C12  C13  180.00   0.0  0
 96G  CONST_30  O25   C22  C24  C19  180.00   0.0  0
 96G  CONST_31  O25   C22  C23  C20  180.00   0.0  0
 96G  CONST_32  BR21  C11  C14  N10  180.00   0.0  0
 96G  CONST_33  H5    C20  C17  C9     0.00   0.0  0
 96G  CONST_34  H4    C19  C17  C9     0.00   0.0  0
 96G  CONST_35  H3    C12  C13  C9   180.00   0.0  0
 96G  CONST_36  H1    C14  N10  C3   180.00   0.0  0
 96G  CONST_37  H2    C13  C12  C2   180.00   0.0  0
 96G  CONST_38  H6    C23  C20  C17  180.00   0.0  0
 96G  CONST_39  H7    C24  C19  C17  180.00   0.0  0
 96G  CONST_40  S5    C3   N8   C7     0.00   0.0  0
 96G  CONST_41  N10   C3   N8   C7   180.00   0.0  0
 96G  CONST_42  H12   N8   C3   N10    0.00   0.0  0
 96G  CONST_43  O18   C7   N8   C3     0.00   0.0  0
 96G  CONST_44  N4    C7   N8   C3   180.00   0.0  0
 96G  CONST_45  S1    N4   C7   O18    0.00   0.0  0
 96G  CONST_46  S1    N4   C7   N8   180.00   0.0  0
 96G  CONST_47  H11   N4   C7   O18  180.00   0.0  0
 96G  Var_01    O16   S1   C2   C12  -20.34  30.0  2
 96G  Var_02    C2    S1   N4   C7    63.91  30.0  2
 96G  Var_03    H8    C26  O25  C22  178.75  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
 96G  plan-1  C3    0.020
 96G  plan-1  C11   0.020
 96G  plan-1  C14   0.020
 96G  plan-1  N10   0.020
 96G  plan-1  N8    0.020
 96G  plan-1  S5    0.020
 96G  plan-1  BR21  0.020
 96G  plan-1  H1    0.020
 96G  plan-2  C9    0.020
 96G  plan-2  C2    0.020
 96G  plan-2  C13   0.020
 96G  plan-2  C12   0.020
 96G  plan-2  C17   0.020
 96G  plan-2  S1    0.020
 96G  plan-2  S6    0.020
 96G  plan-2  H2    0.020
 96G  plan-2  H3    0.020
 96G  plan-3  C9    0.020
 96G  plan-3  C17   0.020
 96G  plan-3  C19   0.020
 96G  plan-3  C20   0.020
 96G  plan-3  C22   0.020
 96G  plan-3  C23   0.020
 96G  plan-3  C24   0.020
 96G  plan-3  O25   0.020
 96G  plan-3  H4    0.020
 96G  plan-3  H5    0.020
 96G  plan-3  H6    0.020
 96G  plan-3  H7    0.020
 96G  plan-4  C7    0.020
 96G  plan-4  C3    0.020
 96G  plan-4  N4    0.020
 96G  plan-4  N8    0.020
 96G  plan-4  O18   0.020
 96G  plan-4  S1    0.020
 96G  plan-4  H11   0.020
 96G  plan-4  H12   0.020

