# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 03:48:18 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: (4-sulfamoylphenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)B(O)O
#
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
 O3B  O3B  '(4-sulfamoylphenyl)boronic acid'  ligand  21  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O3B
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
 O3B  N01  N  NC2   0  -0.889  15.7393  -1.1328  15.8660
 O3B  S02  S  S     0   1.360  15.4528   0.1229  16.9027
 O3B  O03  O  OS    0  -0.658  16.2038  -0.1789  18.1114
 O3B  O04  O  OS    0  -0.644  14.0380   0.4443  17.0235
 O3B  C05  C  CR6   0  -0.223  16.2441   1.4559  16.0402
 O3B  C06  C  CR16  0  -0.207  15.4862   2.3343  15.2821
 O3B  C07  C  CR16  0  -0.322  16.1268   3.3712  14.6195
 O3B  C08  C  CR6   0  -0.107  17.5099   3.5425  14.6969
 O3B  C09  C  CR16  0  -0.323  18.2404   2.6372  15.4723
 O3B  C10  C  CR16  0  -0.196  17.6208   1.5986  16.1462
 O3B  B11  B  B     0   0.538  18.2255   4.7248  13.9328
 O3B  O12  O  OH1   0  -0.611  17.6089   5.9078  13.6865
 O3B  O13  O  OH1   0  -0.612  19.4984   4.6316  13.4726
 O3B  H1   H  HNC2  0   0.418  15.6298  -2.0306  16.3290
 O3B  H2   H  HNC2  0   0.415  15.1600  -1.0945  15.0325
 O3B  H3   H  HCR6  0   0.283  14.4131   2.2243  15.2049
 O3B  H4   H  HCR6  0   0.265  15.5211   4.0458  14.0262
 O3B  H5   H  HCR6  0   0.266  19.3144   2.7396  15.5727
 O3B  H6   H  HCR6  0   0.285  18.2079   0.9155  16.7454
 O3B  H7   H  HOH1  0   0.480  16.7359   5.9978  14.0778
 O3B  H8   H  HOH1  0   0.480  19.9088   3.7709  13.5919

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
 O3B  O12  B11  single    1.357  0.020  1.357
 O3B  O13  B11  single    1.357  0.020  1.357
 O3B  B11  C08  single    1.579  0.020  1.579
 O3B  C08  C07  aromatic  1.396  0.020  1.396
 O3B  C08  C09  aromatic  1.398  0.020  1.398
 O3B  C07  C06  aromatic  1.387  0.020  1.387
 O3B  C09  C10  aromatic  1.384  0.020  1.384
 O3B  C06  C05  aromatic  1.386  0.020  1.386
 O3B  C10  C05  aromatic  1.388  0.020  1.388
 O3B  C05  S02  single    1.774  0.020  1.774
 O3B  N01  S02  single    1.653  0.020  1.653
 O3B  O04  S02  double    1.456  0.020  1.456
 O3B  S02  O03  double    1.455  0.020  1.455
 O3B  N01  H1   single    0.890  0.020  1.040
 O3B  N01  H2   single    0.890  0.020  1.040
 O3B  C06  H3   single    0.930  0.020  1.080
 O3B  C07  H4   single    0.930  0.020  1.080
 O3B  C09  H5   single    0.930  0.020  1.080
 O3B  C10  H6   single    0.930  0.020  1.080
 O3B  O12  H7   single    0.850  0.020  0.980
 O3B  O13  H8   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
 O3B  H2   N01  H1   110.23  3.000
 O3B  H2   N01  S02  112.77  3.000
 O3B  H1   N01  S02  111.51  3.000
 O3B  C05  S02  O04  107.94  3.000
 O3B  O04  S02  O03  118.59  3.000
 O3B  C05  S02  O03  109.24  3.000
 O3B  O03  S02  N01  105.90  3.000
 O3B  O04  S02  N01  112.83  3.000
 O3B  C05  S02  N01  100.87  3.000
 O3B  C10  C05  C06  121.26  3.000
 O3B  C10  C05  S02  118.85  3.000
 O3B  C06  C05  S02  119.89  3.000
 O3B  H3   C06  C07  120.01  3.000
 O3B  H3   C06  C05  121.15  3.000
 O3B  C07  C06  C05  118.85  3.000
 O3B  H4   C07  C08  120.52  3.000
 O3B  H4   C07  C06  117.95  3.000
 O3B  C08  C07  C06  121.52  3.000
 O3B  B11  C08  C09  121.10  3.000
 O3B  C09  C08  C07  117.97  3.000
 O3B  B11  C08  C07  120.93  3.000
 O3B  H5   C09  C10  118.00  3.000
 O3B  H5   C09  C08  120.54  3.000
 O3B  C10  C09  C08  121.46  3.000
 O3B  H6   C10  C09  120.03  3.000
 O3B  H6   C10  C05  121.04  3.000
 O3B  C09  C10  C05  118.94  3.000
 O3B  O13  B11  O12  115.13  3.000
 O3B  O13  B11  C08  122.53  3.000
 O3B  O12  B11  C08  122.33  3.000
 O3B  H7   O12  B11  114.88  3.000
 O3B  H8   O13  B11  114.84  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
 O3B  CONST_01  C08  C07  C06  C05    0.00   0.0  0
 O3B  CONST_02  C08  C09  C10  C05    0.00   0.0  0
 O3B  CONST_03  C09  C08  C07  C06    0.00   0.0  0
 O3B  CONST_04  C09  C10  C05  C06    0.00   0.0  0
 O3B  CONST_05  C10  C09  C08  C07    0.00   0.0  0
 O3B  CONST_06  C10  C05  C06  C07    0.00   0.0  0
 O3B  CONST_07  C07  C06  C05  S02  180.00   0.0  0
 O3B  CONST_08  C09  C10  C05  S02  180.00   0.0  0
 O3B  CONST_09  B11  C08  C07  C06  180.00   0.0  0
 O3B  CONST_10  B11  C08  C09  C10  180.00   0.0  0
 O3B  CONST_11  H4   C07  C06  C05  180.00   0.0  0
 O3B  CONST_12  H5   C09  C10  C05  180.00   0.0  0
 O3B  CONST_13  H6   C10  C05  C06  180.00   0.0  0
 O3B  CONST_14  H3   C06  C07  C08  180.00   0.0  0
 O3B  Var_01    C06  C05  S02  N01   99.41  30.0  2
 O3B  Var_02    O12  B11  C08  C07   29.90  30.0  2
 O3B  Var_03    H1   N01  S02  C05  161.11  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
 O3B  plan-1  S02  0.020
 O3B  plan-1  C05  0.020
 O3B  plan-1  C06  0.020
 O3B  plan-1  C07  0.020
 O3B  plan-1  C08  0.020
 O3B  plan-1  C09  0.020
 O3B  plan-1  C10  0.020
 O3B  plan-1  B11  0.020
 O3B  plan-1  H3   0.020
 O3B  plan-1  H4   0.020
 O3B  plan-1  H5   0.020
 O3B  plan-1  H6   0.020

