# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:25:31 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](N)(=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
 4J8  4J8  4-methylbenzenesulfonamide  ligand  20  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4J8
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
 4J8  C1  C  CR6   0   0.110  -2.7277   0.0183   0.0058
 4J8  C2  C  CR16  0  -0.286  -2.0415   1.2280  -0.0642
 4J8  C4  C  CR6   0  -0.225   0.0525   0.0771  -0.0170
 4J8  C6  C  CR16  0  -0.286  -1.9887  -1.1649   0.0583
 4J8  O1  O  OS    0  -0.670   2.3121  -1.0389  -0.8070
 4J8  S   S  S     0   1.360   1.8182   0.0986  -0.0432
 4J8  O   O  OS    0  -0.654   2.2451   1.4331  -0.4446
 4J8  N   N  NC2   0  -0.887   2.1655  -0.2420   1.5362
 4J8  C3  C  CR16  0  -0.219  -0.6555   1.2675  -0.0770
 4J8  C5  C  CR16  0  -0.204  -0.6058  -1.1451   0.0492
 4J8  C   C  CH3   0  -0.719  -4.2253  -0.0140   0.0460
 4J8  H1  H  HCR6  0   0.264  -2.5963   2.1565  -0.1163
 4J8  H2  H  HCR6  0   0.264  -2.5037  -2.1165   0.1041
 4J8  H3  H  HNC2  0   0.418   3.1293  -0.5438   1.6461
 4J8  H4  H  HNC2  0   0.415   1.9702   0.5367   2.1572
 4J8  H5  H  HCR6  0   0.281  -0.1435   2.2181  -0.1385
 4J8  H6  H  HCR6  0   0.282  -0.0521  -2.0739   0.0897
 4J8  H7  H  HCH3  0   0.258  -4.5790  -0.0193   1.0792
 4J8  H8  H  HCH3  0   0.250  -4.6575   0.8587  -0.4414
 4J8  H9  H  HCH3  0   0.251  -4.6190  -0.9081  -0.4359

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
 4J8  C   C1  single    1.498  0.020  1.498
 4J8  C1  C6  aromatic  1.396  0.020  1.396
 4J8  C1  C2  aromatic  1.393  0.020  1.393
 4J8  C6  C5  aromatic  1.383  0.020  1.383
 4J8  C2  C3  aromatic  1.387  0.020  1.387
 4J8  C5  C4  aromatic  1.390  0.020  1.390
 4J8  C3  C4  aromatic  1.386  0.020  1.386
 4J8  C4  S   single    1.766  0.020  1.766
 4J8  N   S   single    1.653  0.020  1.653
 4J8  O1  S   double    1.456  0.020  1.456
 4J8  S   O   double    1.457  0.020  1.457
 4J8  C2  H1  single    0.930  0.020  1.080
 4J8  C6  H2  single    0.930  0.020  1.080
 4J8  N   H3  single    0.890  0.020  1.040
 4J8  N   H4  single    0.890  0.020  1.040
 4J8  C3  H5  single    0.930  0.020  1.080
 4J8  C5  H6  single    0.930  0.020  1.080
 4J8  C   H7  single    0.970  0.020  1.090
 4J8  C   H8  single    0.970  0.020  1.090
 4J8  C   H9  single    0.970  0.020  1.090

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
 4J8  C   C1  C6  120.65  3.000
 4J8  C6  C1  C2  118.51  3.000
 4J8  C   C1  C2  120.83  3.000
 4J8  H1  C2  C3  119.15  3.000
 4J8  H1  C2  C1  119.66  3.000
 4J8  C3  C2  C1  121.18  3.000
 4J8  C5  C4  C3  121.02  3.000
 4J8  C3  C4  S   119.97  3.000
 4J8  C5  C4  S   119.01  3.000
 4J8  H2  C6  C5  119.23  3.000
 4J8  H2  C6  C1  119.64  3.000
 4J8  C5  C6  C1  121.13  3.000
 4J8  N   S   O   112.98  3.000
 4J8  O   S   O1  118.12  3.000
 4J8  N   S   O1  105.60  3.000
 4J8  O   S   C4  107.94  3.000
 4J8  O1  S   C4  109.72  3.000
 4J8  N   S   C4  101.15  3.000
 4J8  H4  N   H3  110.14  3.000
 4J8  H4  N   S   112.71  3.000
 4J8  H3  N   S   111.35  3.000
 4J8  H5  C3  C4  121.03  3.000
 4J8  H5  C3  C2  119.92  3.000
 4J8  C4  C3  C2  119.05  3.000
 4J8  H6  C5  C6  119.95  3.000
 4J8  H6  C5  C4  120.95  3.000
 4J8  C6  C5  C4  119.11  3.000
 4J8  H9  C   H8  108.44  3.000
 4J8  H9  C   H7  107.31  3.000
 4J8  H8  C   H7  107.39  3.000
 4J8  H9  C   C1  111.53  3.000
 4J8  H8  C   C1  111.55  3.000
 4J8  H7  C   C1  110.44  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
 4J8  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 4J8  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 4J8  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 4J8  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 4J8  CONST_05  C3  C2  C1  C6    0.00   0.0  0
 4J8  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 4J8  CONST_07  S   C4  C3  C2  180.00   0.0  0
 4J8  CONST_08  S   C4  C5  C6  180.00   0.0  0
 4J8  CONST_09  C   C1  C2  C3  180.00   0.0  0
 4J8  CONST_10  C   C1  C6  C5  180.00   0.0  0
 4J8  CONST_11  H6  C5  C6  C1  180.00   0.0  0
 4J8  CONST_12  H5  C3  C2  C1  180.00   0.0  0
 4J8  CONST_13  H2  C6  C1  C2  180.00   0.0  0
 4J8  CONST_14  H1  C2  C3  C4  180.00   0.0  0
 4J8  Var_01    C5  C4  S   O1   36.15  30.0  2
 4J8  Var_02    H7  C   C1  C2  -92.31  30.0  2
 4J8  Var_03    H3  N   S   C4  162.80  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
 4J8  plan-1  C1  0.020
 4J8  plan-1  C2  0.020
 4J8  plan-1  C4  0.020
 4J8  plan-1  C6  0.020
 4J8  plan-1  S   0.020
 4J8  plan-1  C3  0.020
 4J8  plan-1  C5  0.020
 4J8  plan-1  C   0.020
 4J8  plan-1  H1  0.020
 4J8  plan-1  H2  0.020
 4J8  plan-1  H5  0.020
 4J8  plan-1  H6  0.020

