# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:50:24 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-oxidanylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(O)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
 K4N  K4N  4-oxidanylbenzenesulfonamide  ligand  18  11  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K4N
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
 K4N  S   S  S     0   1.358  31.7315  -0.7550  14.1648
 K4N  O1  O  OS    0  -0.656  31.1781  -1.9833  14.7222
 K4N  O2  O  OH1   0  -0.614  35.9308  -2.1329  10.3083
 K4N  N   N  NC2   0  -0.887  32.5899   0.1215  15.2753
 K4N  C   C  CR6   0  -0.236  32.9919  -1.1958  13.0194
 K4N  O   O  OS    0  -0.671  30.8119   0.1920  13.5485
 K4N  C1  C  CR16  0  -0.218  33.4796  -2.4938  12.9828
 K4N  C2  C  CR16  0  -0.374  34.4709  -2.8285  12.0769
 K4N  C3  C  CR6   0   0.379  34.9734  -1.8653  11.2035
 K4N  C4  C  CR16  0  -0.327  34.4730  -0.5605  11.2440
 K4N  C5  C  CR16  0  -0.204  33.4874  -0.2283  12.1492
 K4N  H1  H  HOH1  0   0.482  36.2129  -3.0530  10.3711
 K4N  H2  H  HNC2  0   0.416  31.9731   0.6756  15.8626
 K4N  H3  H  HNC2  0   0.413  33.1863  -0.4618  15.8535
 K4N  H4  H  HCR6  0   0.286  33.0970  -3.2512  13.6528
 K4N  H5  H  HCR6  0   0.287  34.8497  -3.8430  12.0507
 K4N  H6  H  HCR6  0   0.281  34.8605   0.1853  10.5623
 K4N  H7  H  HCR6  0   0.285  33.1100   0.7853  12.1713

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
 K4N  O2  C3  single    1.338  0.020  1.338
 K4N  C4  C3  aromatic  1.398  0.020  1.398
 K4N  C4  C5  aromatic  1.379  0.020  1.379
 K4N  C3  C2  aromatic  1.394  0.020  1.394
 K4N  C5  C   aromatic  1.392  0.020  1.392
 K4N  C2  C1  aromatic  1.384  0.020  1.384
 K4N  C   C1  aromatic  1.387  0.020  1.387
 K4N  C   S   single    1.759  0.020  1.759
 K4N  O   S   double    1.457  0.020  1.457
 K4N  S   O1  double    1.458  0.020  1.458
 K4N  S   N   single    1.655  0.020  1.655
 K4N  O2  H1  single    0.850  0.020  0.980
 K4N  N   H2  single    0.890  0.020  1.040
 K4N  N   H3  single    0.890  0.020  1.040
 K4N  C1  H4  single    0.930  0.020  1.080
 K4N  C2  H5  single    0.930  0.020  1.080
 K4N  C4  H6  single    0.930  0.020  1.080
 K4N  C5  H7  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
 K4N  O   S   C   109.86  3.000
 K4N  O   S   N   105.49  3.000
 K4N  C   S   N   101.43  3.000
 K4N  N   S   O1  112.74  3.000
 K4N  O   S   O1  118.02  3.000
 K4N  C   S   O1  108.05  3.000
 K4N  H1  O2  C3  110.89  3.000
 K4N  H3  N   H2  109.93  3.000
 K4N  H3  N   S   112.49  3.000
 K4N  H2  N   S   111.22  3.000
 K4N  C5  C   C1  120.57  3.000
 K4N  C1  C   S   120.24  3.000
 K4N  C5  C   S   119.19  3.000
 K4N  H4  C1  C2  119.32  3.000
 K4N  H4  C1  C   120.98  3.000
 K4N  C2  C1  C   119.70  3.000
 K4N  H5  C2  C3  120.39  3.000
 K4N  H5  C2  C1  119.53  3.000
 K4N  C3  C2  C1  120.08  3.000
 K4N  C4  C3  C2  119.85  3.000
 K4N  C2  C3  O2  122.63  3.000
 K4N  C4  C3  O2  117.53  3.000
 K4N  H6  C4  C5  120.23  3.000
 K4N  H6  C4  C3  119.79  3.000
 K4N  C5  C4  C3  119.98  3.000
 K4N  H7  C5  C4  119.25  3.000
 K4N  H7  C5  C   120.94  3.000
 K4N  C4  C5  C   119.82  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
 K4N  CONST_01  C3  C4  C5  C     0.00   0.0  0
 K4N  CONST_02  C3  C2  C1  C     0.00   0.0  0
 K4N  CONST_03  C4  C3  C2  C1    0.00   0.0  0
 K4N  CONST_04  C4  C5  C   C1    0.00   0.0  0
 K4N  CONST_05  C5  C4  C3  C2    0.00   0.0  0
 K4N  CONST_06  C5  C   C1  C2    0.00   0.0  0
 K4N  CONST_07  C4  C5  C   S   180.00   0.0  0
 K4N  CONST_08  C2  C1  C   S   180.00   0.0  0
 K4N  CONST_09  C5  C4  C3  O2  180.00   0.0  0
 K4N  CONST_10  C1  C2  C3  O2  180.00   0.0  0
 K4N  CONST_11  H6  C4  C5  C   180.00   0.0  0
 K4N  CONST_12  H5  C2  C1  C   180.00   0.0  0
 K4N  CONST_13  H7  C5  C   C1  180.00   0.0  0
 K4N  CONST_14  H4  C1  C2  C3  180.00   0.0  0
 K4N  Var_01    C5  C   S   O1  166.85  30.0  3
 K4N  Var_02    H2  N   S   C   163.52  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
 K4N  plan-1  S   0.020
 K4N  plan-1  O2  0.020
 K4N  plan-1  C   0.020
 K4N  plan-1  C1  0.020
 K4N  plan-1  C2  0.020
 K4N  plan-1  C3  0.020
 K4N  plan-1  C4  0.020
 K4N  plan-1  C5  0.020
 K4N  plan-1  H4  0.020
 K4N  plan-1  H5  0.020
 K4N  plan-1  H6  0.020
 K4N  plan-1  H7  0.020

