# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:02:37 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  15  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.255  -3.1228  -0.0085  -0.0291
 BNS  C2  C  CR16   0  -0.245  -2.4222  -1.2079  -0.0233
 BNS  C3  C  CR16   0  -0.255  -1.0348  -1.2055   0.0196
 BNS  C4  C  CR6    0  -0.209  -0.3480   0.0020   0.0571
 BNS  S1  S  S      0   1.412   1.4437   0.0070   0.0465
 BNS  O1  O  OS     0  -0.749   1.8392   1.2446   0.7408
 BNS  O2  O  OS     0  -0.750   1.8446  -1.2197   0.7570
 BNS  C5  C  CR16   0  -0.256  -1.0446   1.2039   0.0516
 BNS  C6  C  CR16   0  -0.244  -2.4323   1.1958   0.0088
 BNS  H1  H  HCR6   0   0.260  -4.2045  -0.0127  -0.0572
 BNS  H2  H  HCR6   0   0.260  -2.9568  -2.1487  -0.0473
 BNS  H3  H  HCR6   0   0.265  -0.4948  -2.1431   0.0355
 BNS  H5  H  HCR6   0   0.265  -0.5121   2.1450   0.0927
 BNS  H6  H  HCR6   0   0.260  -2.9748   2.1324   0.0097
 BNS  O3  O  OS    -1  -0.759   1.8146  -0.0020  -1.3794

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  1.388  0.020  1.388
 BNS  C2  H2  single    0.930  0.020  1.080
 BNS  C3  C4  aromatic  1.390  0.020  1.390
 BNS  C3  H3  single    0.930  0.020  1.080
 BNS  C4  S1  single    1.792  0.020  1.792
 BNS  C4  C5  aromatic  1.389  0.020  1.389
 BNS  S1  O1  deloc     1.473  0.020  1.473
 BNS  S1  O2  deloc     1.473  0.020  1.473
 BNS  C5  C6  aromatic  1.388  0.020  1.388
 BNS  C5  H5  single    0.930  0.020  1.080
 BNS  C6  H6  single    0.930  0.020  1.080
 BNS  O3  S1  deloc     1.473  0.020  1.473

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  120.07  3.000
 BNS  H1  C1  C2  120.06  3.000
 BNS  C6  C1  C2  119.86  3.000
 BNS  H2  C2  C3  119.73  3.000
 BNS  H2  C2  C1  120.09  3.000
 BNS  C3  C2  C1  120.18  3.000
 BNS  H3  C3  C4  120.39  3.000
 BNS  H3  C3  C2  119.85  3.000
 BNS  C4  C3  C2  119.76  3.000
 BNS  C5  C4  S1  119.94  3.000
 BNS  C5  C4  C3  120.25  3.000
 BNS  S1  C4  C3  119.77  3.000
 BNS  O3  S1  O2  113.15  3.000
 BNS  O3  S1  O1  113.18  3.000
 BNS  O2  S1  O1  113.53  3.000
 BNS  O3  S1  C4  104.92  3.000
 BNS  O2  S1  C4  105.48  3.000
 BNS  O1  S1  C4  105.55  3.000
 BNS  H5  C5  C6  119.88  3.000
 BNS  H5  C5  C4  120.36  3.000
 BNS  C6  C5  C4  119.75  3.000
 BNS  H6  C6  C5  119.72  3.000
 BNS  H6  C6  C1  120.09  3.000
 BNS  C5  C6  C1  120.19  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  -152.58  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

