# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 13:34:52 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-benzothiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc2ccccc2c1
#
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
 03T  03T  1-benzothiophene-2-sulfonamide  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_03T
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
 03T  N    N  NC2   0  -0.871   2.9508  -0.1083  -1.4214
 03T  S    S  S     0   1.369   2.4280  -0.2511   0.1228
 03T  O1   O  OS    0  -0.652   2.8879   0.9331   0.8244
 03T  S1   S  S2    0   0.288  -0.1116   1.3706   0.0795
 03T  C2   C  CR5   0  -0.448   0.6752  -0.1736   0.1056
 03T  O2   O  OS    0  -0.644   2.7946  -1.5811   0.5693
 03T  C3   C  CR15  0  -0.171  -0.1681  -1.2297   0.0755
 03T  C4   C  CR16  0  -0.306  -2.6914  -1.6006  -0.0225
 03T  C5   C  CR16  0  -0.252  -3.9227  -0.9848  -0.0762
 03T  C6   C  CR16  0  -0.259  -4.0256   0.4139  -0.0884
 03T  C7   C  CR16  0  -0.269  -2.9012   1.2140  -0.0465
 03T  C8   C  CR56  0  -0.217  -1.6571   0.5893   0.0049
 03T  C9   C  CR56  0   0.212  -1.5346  -0.8120   0.0181
 03T  HN   H  HNC2  0   0.420   2.7846   0.8023  -1.8340
 03T  HNA  H  HNC2  0   0.422   2.6498  -0.8582  -2.0334
 03T  H3   H  HCR5  0   0.298   0.1482  -2.2631   0.0925
 03T  H4   H  HCR6  0   0.267  -2.6108  -2.6798  -0.0136
 03T  H5   H  HCR6  0   0.267  -4.8219  -1.5850  -0.1105
 03T  H6   H  HCR6  0   0.270  -5.0031   0.8757  -0.1319
 03T  H7   H  HCR6  0   0.277  -2.9864   2.2923  -0.0547

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
 03T  N   S    single    1.637  0.020  1.637
 03T  N   HN   single    0.890  0.020  1.040
 03T  N   HNA  single    0.890  0.020  1.040
 03T  C2  S    single    1.755  0.020  1.755
 03T  O2  S    double    1.450  0.020  1.450
 03T  S   O1   double    1.451  0.020  1.451
 03T  C8  S1   aromatic  1.733  0.020  1.733
 03T  S1  C2   aromatic  1.733  0.020  1.733
 03T  C3  C2   aromatic  1.352  0.020  1.352
 03T  C9  C3   aromatic  1.430  0.020  1.430
 03T  C3  H3   single    0.930  0.020  1.080
 03T  C5  C4   aromatic  1.378  0.020  1.378
 03T  C4  C9   aromatic  1.401  0.020  1.401
 03T  C4  H4   single    0.930  0.020  1.080
 03T  C5  C6   aromatic  1.402  0.020  1.402
 03T  C5  H5   single    0.930  0.020  1.080
 03T  C6  C7   aromatic  1.381  0.020  1.381
 03T  C6  H6   single    0.930  0.020  1.080
 03T  C7  C8   aromatic  1.393  0.020  1.393
 03T  C7  H7   single    0.930  0.020  1.080
 03T  C9  C8   aromatic  1.407  0.020  1.407

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
 03T  HNA  N   HN  111.73  3.000
 03T  HNA  N   S   114.22  3.000
 03T  HN   N   S   114.21  3.000
 03T  O2   S   C2  107.23  3.000
 03T  O2   S   O1  121.30  3.000
 03T  C2   S   O1  106.58  3.000
 03T  O1   S   N   106.48  3.000
 03T  O2   S   N   106.85  3.000
 03T  C2   S   N   107.82  3.000
 03T  C8   S1  C2   90.22  3.000
 03T  C3   C2  S1  114.36  3.000
 03T  C3   C2  S   126.08  3.000
 03T  S1   C2  S   119.54  3.000
 03T  H3   C3  C9  124.03  3.000
 03T  H3   C3  C2  124.33  3.000
 03T  C9   C3  C2  111.64  3.000
 03T  H4   C4  C9  119.98  3.000
 03T  H4   C4  C5  120.83  3.000
 03T  C9   C4  C5  119.18  3.000
 03T  H5   C5  C6  119.48  3.000
 03T  H5   C5  C4  119.75  3.000
 03T  C6   C5  C4  120.77  3.000
 03T  H6   C6  C7  119.31  3.000
 03T  H6   C6  C5  119.49  3.000
 03T  C7   C6  C5  121.19  3.000
 03T  H7   C7  C8  121.17  3.000
 03T  H7   C7  C6  120.89  3.000
 03T  C8   C7  C6  117.94  3.000
 03T  C9   C8  C7  121.66  3.000
 03T  C9   C8  S1  111.77  3.000
 03T  C7   C8  S1  126.57  3.000
 03T  C8   C9  C4  119.25  3.000
 03T  C8   C9  C3  112.00  3.000
 03T  C4   C9  C3  128.75  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
 03T  CONST_01  C6  C7  C8  S1  180.00   0.0  0
 03T  CONST_02  C3  C9  C8  S1    0.00   0.0  0
 03T  CONST_03  C4  C9  C8  S1  180.00   0.0  0
 03T  CONST_04  C9  C3  C2  S1    0.00   0.0  0
 03T  CONST_05  C7  C8  S1  C2  180.00   0.0  0
 03T  CONST_06  C9  C8  S1  C2    0.00   0.0  0
 03T  CONST_07  C4  C9  C3  C2  180.00   0.0  0
 03T  CONST_08  C8  C9  C3  C2    0.00   0.0  0
 03T  CONST_09  C8  S1  C2  C3    0.00   0.0  0
 03T  CONST_10  C5  C4  C9  C3  180.00   0.0  0
 03T  CONST_11  C7  C8  C9  C3  180.00   0.0  0
 03T  CONST_12  C7  C6  C5  C4    0.00   0.0  0
 03T  CONST_13  C7  C8  C9  C4    0.00   0.0  0
 03T  CONST_14  C8  C9  C4  C5    0.00   0.0  0
 03T  CONST_15  C8  C7  C6  C5    0.00   0.0  0
 03T  CONST_16  C9  C4  C5  C6    0.00   0.0  0
 03T  CONST_17  C9  C8  C7  C6    0.00   0.0  0
 03T  CONST_18  C8  S1  C2  S   180.00   0.0  0
 03T  CONST_19  C9  C3  C2  S   180.00   0.0  0
 03T  CONST_20  H7  C7  C8  S1    0.00   0.0  0
 03T  CONST_21  H3  C3  C2  S1  180.00   0.0  0
 03T  CONST_22  H4  C4  C9  C3    0.00   0.0  0
 03T  CONST_23  H6  C6  C5  C4  180.00   0.0  0
 03T  CONST_24  H5  C5  C6  C7  180.00   0.0  0
 03T  Var_01    S1  C2  S   N   -83.22  30.0  2
 03T  Var_02    HN  N   S   C2   67.44  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
 03T  plan-1  S   0.020
 03T  plan-1  S1  0.020
 03T  plan-1  C2  0.020
 03T  plan-1  C3  0.020
 03T  plan-1  C4  0.020
 03T  plan-1  C5  0.020
 03T  plan-1  C6  0.020
 03T  plan-1  C7  0.020
 03T  plan-1  C8  0.020
 03T  plan-1  C9  0.020
 03T  plan-1  H3  0.020
 03T  plan-1  H4  0.020
 03T  plan-1  H5  0.020
 03T  plan-1  H6  0.020
 03T  plan-1  H7  0.020

