# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:33:19 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-bromobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Br)cc1
#
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
 T5G  T5G  4-bromobenzene-1-sulfonamide  ligand  17  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T5G
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
 T5G  C4  C   CR16  0  -0.228   0.6208   1.2363  -0.0708
 T5G  C5  C   CR16  0  -0.214  -0.7659   1.2000  -0.0645
 T5G  N   N   NC2   0  -0.887   3.4401  -0.2692   1.5288
 T5G  C   C   CR6   0  -0.101  -1.4104  -0.0270  -0.0211
 T5G  O   O   OS    0  -0.663   3.5987  -1.0477  -0.8205
 T5G  C1  C   CR16  0  -0.217  -0.6978  -1.2196   0.0174
 T5G  C2  C   CR16  0  -0.211   0.6854  -1.1791   0.0142
 T5G  C3  C   CR6   0  -0.203   1.3329   0.0487  -0.0289
 T5G  O1  O   OS    0  -0.648   3.5160   1.4224  -0.4361
 T5G  S   S   S     0   1.364   3.1038   0.0812  -0.0473
 T5G  BR  BR  BR    0  -0.014  -3.2915  -0.0804  -0.0170
 T5G  H4  H   HCR6  0   0.294   1.1258   2.1914  -0.1105
 T5G  H5  H   HCR6  0   0.295  -1.3238   2.1255  -0.0973
 T5G  H3  H   HNC2  0   0.422   4.3895  -0.6127   1.6408
 T5G  H2  H   HNC2  0   0.418   3.2699   0.5109   2.1553
 T5G  H   H   HCR6  0   0.295  -1.2046  -2.1743   0.0482
 T5G  H1  H   HCR6  0   0.296   1.2436  -2.1052   0.0444

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
 T5G  BR  C   single    1.882  0.020  1.882
 T5G  C   C1  aromatic  1.390  0.020  1.390
 T5G  C1  C2  aromatic  1.384  0.020  1.384
 T5G  C2  C3  aromatic  1.389  0.020  1.389
 T5G  C3  S   single    1.771  0.020  1.771
 T5G  N   S   single    1.649  0.020  1.649
 T5G  O   S   double    1.455  0.020  1.455
 T5G  S   O1  double    1.456  0.020  1.456
 T5G  C4  C3  aromatic  1.385  0.020  1.385
 T5G  C5  C4  aromatic  1.387  0.020  1.387
 T5G  C   C5  aromatic  1.387  0.020  1.387
 T5G  C4  H4  single    0.930  0.020  1.080
 T5G  C5  H5  single    0.930  0.020  1.080
 T5G  N   H3  single    0.890  0.020  1.040
 T5G  N   H2  single    0.890  0.020  1.040
 T5G  C1  H   single    0.930  0.020  1.080
 T5G  C2  H1  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
 T5G  H4  C4  C3  121.22  3.000
 T5G  H4  C4  C5  119.35  3.000
 T5G  C3  C4  C5  119.43  3.000
 T5G  H5  C5  C   121.24  3.000
 T5G  H5  C5  C4  119.56  3.000
 T5G  C   C5  C4  119.20  3.000
 T5G  H2  N   H3  110.40  3.000
 T5G  H2  N   S   113.10  3.000
 T5G  H3  N   S   111.58  3.000
 T5G  BR  C   C1  119.22  3.000
 T5G  C1  C   C5  121.46  3.000
 T5G  BR  C   C5  119.32  3.000
 T5G  H   C1  C2  119.63  3.000
 T5G  H   C1  C   121.21  3.000
 T5G  C2  C1  C   119.17  3.000
 T5G  H1  C2  C3  121.14  3.000
 T5G  H1  C2  C1  119.38  3.000
 T5G  C3  C2  C1  119.48  3.000
 T5G  S   C3  C2  118.86  3.000
 T5G  S   C3  C4  119.86  3.000
 T5G  C2  C3  C4  121.27  3.000
 T5G  O1  S   C3  107.62  3.000
 T5G  O1  S   O   118.46  3.000
 T5G  C3  S   O   109.35  3.000
 T5G  O1  S   N   113.15  3.000
 T5G  O   S   N   105.88  3.000
 T5G  C3  S   N   100.95  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
 T5G  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 T5G  CONST_02  C1  C   C5  C4    0.00   0.0  0
 T5G  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 T5G  CONST_04  C2  C1  C   C5    0.00   0.0  0
 T5G  CONST_05  C3  C2  C1  C     0.00   0.0  0
 T5G  CONST_06  C3  C4  C5  C     0.00   0.0  0
 T5G  CONST_07  BR  C   C5  C4  180.00   0.0  0
 T5G  CONST_08  S   C3  C4  C5  180.00   0.0  0
 T5G  CONST_09  S   C3  C2  C1  180.00   0.0  0
 T5G  CONST_10  BR  C   C1  C2  180.00   0.0  0
 T5G  CONST_11  H1  C2  C3  C4  180.00   0.0  0
 T5G  CONST_12  H   C1  C   C5  180.00   0.0  0
 T5G  CONST_13  H4  C4  C5  C   180.00   0.0  0
 T5G  CONST_14  H5  C5  C   C1  180.00   0.0  0
 T5G  Var_01    N   S   C3  C4  105.06  30.0  2
 T5G  Var_02    H3  N   S   C3  159.87  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
 T5G  plan-1  C4  0.020
 T5G  plan-1  C5  0.020
 T5G  plan-1  C   0.020
 T5G  plan-1  C1  0.020
 T5G  plan-1  C2  0.020
 T5G  plan-1  C3  0.020
 T5G  plan-1  S   0.020
 T5G  plan-1  BR  0.020
 T5G  plan-1  H4  0.020
 T5G  plan-1  H5  0.020
 T5G  plan-1  H   0.020
 T5G  plan-1  H1  0.020

