# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:01:28 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: N-hydroxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON[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
 A09  A09  N-hydroxybenzenesulfonamide  ligand  18  11  .  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_A09
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
 A09  C1   C  CR6   0  -0.249   0.4882   0.1340   0.1349
 A09  N1   N  NC1   0  -0.468  -1.9768  -0.3131  -1.0327
 A09  O1   O  OS    0  -0.577  -1.7158  -0.3477   1.4626
 A09  S1   S  S     0   1.393  -1.2521   0.3937   0.3075
 A09  C2   C  CR16  0  -0.154   1.2294   1.0387  -0.6157
 A09  O2   O  OS    0  -0.690  -1.5424   1.8106   0.1669
 A09  C3   C  CR16  0  -0.256   2.5896   0.8226  -0.7725
 A09  O3   O  OH1   0  -0.581  -1.6025  -1.6399  -1.1427
 A09  C4   C  CR16  0  -0.204   3.1908  -0.2861  -0.1907
 A09  C5   C  CR16  0  -0.282   2.4369  -1.1829   0.5552
 A09  C6   C  CR16  0  -0.214   1.0752  -0.9799   0.7214
 A09  HN1  H  HNC1  0   0.457  -1.7400   0.1744  -1.8948
 A09  H2   H  HCR6  0   0.268   0.7652   1.9081  -1.0609
 A09  H3   H  HCR6  0   0.240   3.1780   1.5211  -1.3515
 A09  HO3  H  HOH1  0   0.497  -2.4275  -2.1313  -1.0486
 A09  H4   H  HCR6  0   0.278   4.2537  -0.4475  -0.3123
 A09  H5   H  HCR6  0   0.262   2.9077  -2.0445   1.0083
 A09  H6   H  HCR6  0   0.280   0.4891  -1.6809   1.2988

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
 A09  C6  C1   aromatic  1.389  0.020  1.389
 A09  C2  C1   aromatic  1.390  0.020  1.390
 A09  C1  S1   single    1.768  0.020  1.768
 A09  S1  N1   single    1.680  0.020  1.680
 A09  N1  O3   single    1.383  0.020  1.383
 A09  N1  HN1  single    0.890  0.020  1.040
 A09  S1  O1   double    1.449  0.020  1.449
 A09  O2  S1   double    1.453  0.020  1.453
 A09  C3  C2   aromatic  1.386  0.020  1.386
 A09  C2  H2   single    0.930  0.020  1.080
 A09  C4  C3   aromatic  1.389  0.020  1.389
 A09  C3  H3   single    0.930  0.020  1.080
 A09  O3  HO3  single    0.850  0.020  0.980
 A09  C4  C5   aromatic  1.389  0.020  1.389
 A09  C4  H4   single    0.930  0.020  1.080
 A09  C5  C6   aromatic  1.387  0.020  1.387
 A09  C5  H5   single    0.930  0.020  1.080
 A09  C6  H6   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
 A09  C6   C1  C2  121.65  3.000
 A09  C2   C1  S1  118.82  3.000
 A09  C6   C1  S1  119.51  3.000
 A09  HN1  N1  O3  109.20  3.000
 A09  HN1  N1  S1  111.95  3.000
 A09  O3   N1  S1  110.51  3.000
 A09  O2   S1  O1  120.81  3.000
 A09  O2   S1  N1  104.29  3.000
 A09  O1   S1  N1  106.42  3.000
 A09  O2   S1  C1  109.30  3.000
 A09  O1   S1  C1  108.52  3.000
 A09  N1   S1  C1  106.56  3.000
 A09  H2   C2  C3  120.00  3.000
 A09  H2   C2  C1  121.12  3.000
 A09  C3   C2  C1  118.88  3.000
 A09  H3   C3  C4  120.29  3.000
 A09  H3   C3  C2  119.59  3.000
 A09  C4   C3  C2  120.12  3.000
 A09  HO3  O3  N1  104.44  3.000
 A09  H4   C4  C5  119.82  3.000
 A09  H4   C4  C3  119.82  3.000
 A09  C5   C4  C3  120.36  3.000
 A09  H5   C5  C6  119.60  3.000
 A09  H5   C5  C4  120.21  3.000
 A09  C6   C5  C4  120.19  3.000
 A09  H6   C6  C5  120.10  3.000
 A09  H6   C6  C1  121.10  3.000
 A09  C5   C6  C1  118.80  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
 A09  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 A09  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 A09  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 A09  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 A09  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 A09  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 A09  CONST_07  C5  C6  C1  S1  180.00   0.0  0
 A09  CONST_08  C3  C2  C1  S1  180.00   0.0  0
 A09  CONST_09  H5  C5  C6  C1  180.00   0.0  0
 A09  CONST_10  H3  C3  C2  C1  180.00   0.0  0
 A09  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 A09  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 A09  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 A09  Var_01    C6  C1  S1  N1  -92.85  30.0  2
 A09  Var_02    O3  N1  S1  C1   54.99  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
 A09  plan-1  C1  0.020
 A09  plan-1  S1  0.020
 A09  plan-1  C2  0.020
 A09  plan-1  C3  0.020
 A09  plan-1  C4  0.020
 A09  plan-1  C5  0.020
 A09  plan-1  C6  0.020
 A09  plan-1  H2  0.020
 A09  plan-1  H3  0.020
 A09  plan-1  H4  0.020
 A09  plan-1  H5  0.020
 A09  plan-1  H6  0.020

