# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:36:50 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 4-(2-hydroxyethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCO)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
 S2O  S2O  4-(2-hydroxyethyl)benzenesulfonamide  ligand  24  13  .  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_S2O
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
 S2O  O2   O  OS    0  -0.659  -2.9921  -1.0492  -1.0358
 S2O  S    S  S     0   1.358  -2.6211   0.0978  -0.2220
 S2O  O1   O  OS    0  -0.644  -2.9679   1.4324  -0.6878
 S2O  N    N  NC2   0  -0.858  -3.2274  -0.2200   1.2879
 S2O  C2   C  CR6   0  -0.221  -0.8823   0.0621   0.0860
 S2O  C1   C  CR16  0  -0.180  -0.2530  -1.1655   0.2442
 S2O  C3   C  CR16  0  -0.201  -0.1645   1.2467   0.1418
 S2O  C4   C  CR16  0  -0.267   1.2026   1.1937   0.3617
 S2O  C5   C  CR6   0   0.132   1.8607  -0.0231   0.5166
 S2O  C    C  CR16  0  -0.275   1.1133  -1.1981   0.4568
 S2O  C6   C  CH2   0  -0.529   3.3505  -0.0661   0.6882
 S2O  C7   C  CH2   0  -0.112   4.0503   0.0563  -0.6590
 S2O  O    O  OH1   0  -0.638   5.4381   0.0093  -0.4417
 S2O  H1   H  HNC2  0   0.389  -3.1842   0.5822   1.9054
 S2O  H2   H  HNC2  0   0.396  -4.1819  -0.5582   1.2321
 S2O  H3   H  HCR6  0   0.262  -0.8133  -2.0894   0.2001
 S2O  H4   H  HCR6  0   0.264  -0.6528   2.2023   0.0131
 S2O  H5   H  HCR6  0   0.240   1.7630   2.1190   0.4107
 S2O  H6   H  HCR6  0   0.242   1.6054  -2.1546   0.5785
 S2O  H7   H  HCH2  0   0.246   3.6779   0.7486   1.3383
 S2O  H8   H  HCH2  0   0.245   3.6483  -1.0019   1.1658
 S2O  H9   H  HCH2  0   0.192   3.7115  -0.7556  -1.3158
 S2O  H10  H  HCH2  0   0.188   3.7445   0.9960  -1.1376
 S2O  H11  H  HOH1  0   0.430   5.8732   0.1281  -1.2883

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
 S2O  O   C7   single    1.406  0.020  1.406
 S2O  C7  C6   single    1.523  0.020  1.523
 S2O  C6  C5   single    1.500  0.020  1.500
 S2O  C5  C    aromatic  1.394  0.020  1.394
 S2O  C5  C4   aromatic  1.392  0.020  1.392
 S2O  C   C1   aromatic  1.383  0.020  1.383
 S2O  C4  C3   aromatic  1.386  0.020  1.386
 S2O  C1  C2   aromatic  1.389  0.020  1.389
 S2O  C3  C2   aromatic  1.386  0.020  1.386
 S2O  C2  S    single    1.766  0.020  1.766
 S2O  N   S    single    1.658  0.020  1.658
 S2O  O2  S    double    1.454  0.020  1.454
 S2O  S   O1   double    1.455  0.020  1.455
 S2O  N   H1   single    0.890  0.020  1.040
 S2O  N   H2   single    0.890  0.020  1.040
 S2O  C1  H3   single    0.930  0.020  1.080
 S2O  C3  H4   single    0.930  0.020  1.080
 S2O  C4  H5   single    0.930  0.020  1.080
 S2O  C   H6   single    0.930  0.020  1.080
 S2O  C6  H7   single    0.970  0.020  1.090
 S2O  C6  H8   single    0.970  0.020  1.090
 S2O  C7  H9   single    0.970  0.020  1.090
 S2O  C7  H10  single    0.970  0.020  1.090
 S2O  O   H11  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
 S2O  C2   S   N   101.38  3.000
 S2O  N    S   O1  112.34  3.000
 S2O  C2   S   O1  108.00  3.000
 S2O  O1   S   O2  118.90  3.000
 S2O  N    S   O2  105.37  3.000
 S2O  C2   S   O2  109.43  3.000
 S2O  H2   N   H1  109.74  3.000
 S2O  H2   N   S   110.98  3.000
 S2O  H1   N   S   112.81  3.000
 S2O  C3   C2  C1  121.08  3.000
 S2O  C3   C2  S   119.96  3.000
 S2O  C1   C2  S   118.94  3.000
 S2O  H3   C1  C   119.87  3.000
 S2O  H3   C1  C2  121.05  3.000
 S2O  C    C1  C2  119.08  3.000
 S2O  H4   C3  C4  119.89  3.000
 S2O  H4   C3  C2  121.12  3.000
 S2O  C4   C3  C2  118.98  3.000
 S2O  H5   C4  C5  119.81  3.000
 S2O  H5   C4  C3  119.02  3.000
 S2O  C5   C4  C3  121.17  3.000
 S2O  C6   C5  C   120.87  3.000
 S2O  C    C5  C4  118.59  3.000
 S2O  C6   C5  C4  120.49  3.000
 S2O  H6   C   C5  119.75  3.000
 S2O  H6   C   C1  119.15  3.000
 S2O  C5   C   C1  121.09  3.000
 S2O  H8   C6  H7  107.28  3.000
 S2O  H8   C6  C7  109.30  3.000
 S2O  H7   C6  C7  109.19  3.000
 S2O  H8   C6  C5  110.21  3.000
 S2O  H7   C6  C5  110.14  3.000
 S2O  C7   C6  C5  110.65  3.000
 S2O  H10  C7  H9  106.63  3.000
 S2O  H10  C7  O   111.78  3.000
 S2O  H9   C7  O   111.87  3.000
 S2O  H10  C7  C6  109.05  3.000
 S2O  H9   C7  C6  109.14  3.000
 S2O  O    C7  C6  108.31  3.000
 S2O  H11  O   C7  107.90  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
 S2O  CONST_01  C5  C   C1  C2     0.00   0.0  0
 S2O  CONST_02  C5  C4  C3  C2     0.00   0.0  0
 S2O  CONST_03  C4  C5  C   C1     0.00   0.0  0
 S2O  CONST_04  C4  C3  C2  C1     0.00   0.0  0
 S2O  CONST_05  C   C5  C4  C3     0.00   0.0  0
 S2O  CONST_06  C   C1  C2  C3     0.00   0.0  0
 S2O  CONST_07  C   C1  C2  S    180.00   0.0  0
 S2O  CONST_08  C4  C3  C2  S    180.00   0.0  0
 S2O  CONST_09  C6  C5  C   C1   180.00   0.0  0
 S2O  CONST_10  C6  C5  C4  C3   180.00   0.0  0
 S2O  CONST_11  H6  C   C1  C2   180.00   0.0  0
 S2O  CONST_12  H5  C4  C3  C2   180.00   0.0  0
 S2O  CONST_13  H4  C3  C2  C1   180.00   0.0  0
 S2O  CONST_14  H3  C1  C2  C3   180.00   0.0  0
 S2O  Var_01    C1  C2  S   O2   -34.65  30.0  3
 S2O  Var_02    C7  C6  C5  C4   -80.69  30.0  2
 S2O  Var_03    O   C7  C6  C5  -179.95  30.0  1
 S2O  Var_04    H1  N   S   C2    76.64  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
 S2O  plan-1  S   0.020
 S2O  plan-1  C2  0.020
 S2O  plan-1  C1  0.020
 S2O  plan-1  C3  0.020
 S2O  plan-1  C4  0.020
 S2O  plan-1  C5  0.020
 S2O  plan-1  C   0.020
 S2O  plan-1  C6  0.020
 S2O  plan-1  H3  0.020
 S2O  plan-1  H4  0.020
 S2O  plan-1  H5  0.020
 S2O  plan-1  H6  0.020

