# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:02:44 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccccc1
#
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
 BNS  BNS  'benzenesulfonic acid     '  ligand  16  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BNS
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
 BNS  C1   C  CR16  0  -0.231  -3.0767   0.0468  -0.0550
 BNS  C2   C  CR16  0  -0.243  -2.3914  -1.1603  -0.0098
 BNS  C3   C  CR16  0  -0.223  -1.0067  -1.1726   0.0550
 BNS  C4   C  CR6   0  -0.228  -0.3290   0.0393   0.0720
 BNS  S1   S  S     0   1.469   1.4288   0.0351   0.1632
 BNS  O1   O  OS    0  -0.639   1.8994   1.2880   0.7198
 BNS  O2   O  OS    0  -0.639   1.8923  -1.2043   0.7547
 BNS  C5   C  CR16  0  -0.223  -0.9989   1.2550   0.0280
 BNS  C6   C  CR16  0  -0.243  -2.3836   1.2503  -0.0366
 BNS  H1   H  HCR6  0   0.277  -4.1575   0.0501  -0.1002
 BNS  H2   H  HCR6  0   0.277  -2.9345  -2.0954  -0.0209
 BNS  H3   H  HCR6  0   0.289  -0.4732  -2.1123   0.0982
 BNS  H5   H  HCR6  0   0.289  -0.4590   2.1918   0.0499
 BNS  H6   H  HCR6  0   0.277  -2.9206   2.1883  -0.0688
 BNS  O3   O  OS    0  -0.715   1.7362   0.0125  -1.4086
 BNS  H61  H  H     0   0.505   2.6949   0.0121  -1.5814

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
 BNS  C1  C2   aromatic  1.389  0.020  1.389
 BNS  C1  C6   aromatic  1.389  0.020  1.389
 BNS  C1  H1   single    0.930  0.020  1.080
 BNS  C2  C3   aromatic  1.386  0.020  1.386
 BNS  C2  H2   single    0.930  0.020  1.080
 BNS  C3  C4   aromatic  1.389  0.020  1.389
 BNS  C3  H3   single    0.930  0.020  1.080
 BNS  C4  S1   single    1.760  0.020  1.760
 BNS  C4  C5   aromatic  1.389  0.020  1.389
 BNS  S1  O1   double    1.449  0.020  1.449
 BNS  S1  O2   double    1.449  0.020  1.449
 BNS  C5  C6   aromatic  1.386  0.020  1.386
 BNS  C5  H5   single    0.930  0.020  1.080
 BNS  C6  H6   single    0.930  0.020  1.080
 BNS  O3  S1   single    1.602  0.020  1.602
 BNS  O3  H61  single    0.850  0.020  0.980

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
 BNS  H1   C1  C6  119.77  3.000
 BNS  H1   C1  C2  119.80  3.000
 BNS  C6   C1  C2  120.43  3.000
 BNS  H2   C2  C3  119.63  3.000
 BNS  H2   C2  C1  120.23  3.000
 BNS  C3   C2  C1  120.14  3.000
 BNS  H3   C3  C4  121.13  3.000
 BNS  H3   C3  C2  120.16  3.000
 BNS  C4   C3  C2  118.71  3.000
 BNS  C5   C4  S1  119.04  3.000
 BNS  C5   C4  C3  121.88  3.000
 BNS  S1   C4  C3  119.08  3.000
 BNS  O3   S1  O2  109.09  3.000
 BNS  O3   S1  O1  109.07  3.000
 BNS  O2   S1  O1  118.60  3.000
 BNS  O3   S1  C4   98.10  3.000
 BNS  O2   S1  C4  110.03  3.000
 BNS  O1   S1  C4  110.00  3.000
 BNS  H5   C5  C6  120.17  3.000
 BNS  H5   C5  C4  121.12  3.000
 BNS  C6   C5  C4  118.71  3.000
 BNS  H6   C6  C5  119.64  3.000
 BNS  H6   C6  C1  120.22  3.000
 BNS  C5   C6  C1  120.13  3.000
 BNS  H61  O3  S1  111.28  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
 BNS  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 BNS  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 BNS  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 BNS  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 BNS  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 BNS  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 BNS  CONST_07  S1  C4  C3  C2   180.00   0.0  0
 BNS  CONST_08  C6  C5  C4  S1   180.00   0.0  0
 BNS  CONST_09  H3  C3  C2  C1   180.00   0.0  0
 BNS  CONST_10  H5  C5  C6  C1   180.00   0.0  0
 BNS  CONST_11  H6  C6  C1  C2   180.00   0.0  0
 BNS  CONST_12  H1  C1  C2  C3   180.00   0.0  0
 BNS  CONST_13  H2  C2  C3  C4   180.00   0.0  0
 BNS  Var_01    O1  S1  C4  C3  -156.18  30.0  2

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
 BNS  plan-1  C1  0.020
 BNS  plan-1  C2  0.020
 BNS  plan-1  C3  0.020
 BNS  plan-1  C4  0.020
 BNS  plan-1  S1  0.020
 BNS  plan-1  C5  0.020
 BNS  plan-1  C6  0.020
 BNS  plan-1  H1  0.020
 BNS  plan-1  H2  0.020
 BNS  plan-1  H3  0.020
 BNS  plan-1  H5  0.020
 BNS  plan-1  H6  0.020

