# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:18:29 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)[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
 G8F  G8F  3-methoxybenzenesulfonamide  ligand  21  12  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G8F
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
 G8F  C1  C  CR6   0  -0.196  75.5809   1.4889  16.8233
 G8F  C2  C  CR16  0  -0.308  74.4037   2.1959  16.6284
 G8F  C3  C  CR6   0   0.364  73.3810   2.0628  17.5599
 G8F  C4  C  CR16  0  -0.309  73.5403   1.2251  18.6577
 G8F  C5  C  CR16  0  -0.237  74.7286   0.5309  18.8353
 G8F  C6  C  CR16  0  -0.249  75.7614   0.6549  17.9187
 G8F  C7  C  CH3   0  -0.411  71.2660   2.1490  16.5699
 G8F  N1  N  NC2   0  -0.878  76.6868   0.4056  14.5454
 G8F  O1  O  OS    0  -0.656  78.1420   1.3825  16.3037
 G8F  O2  O  OS    0  -0.655  76.6816   2.8645  14.8832
 G8F  O3  O  O2    0  -0.495  72.2317   2.7716  17.4090
 G8F  S1  S  S     0   1.364  76.8829   1.6302  15.6227
 G8F  H1  H  HCR6  0   0.292  74.2781   2.8590  15.7818
 G8F  H2  H  HCR6  0   0.280  72.7391   1.1296  19.3795
 G8F  H3  H  HCR6  0   0.277  74.8520  -0.1114  19.6966
 G8F  H4  H  HCR6  0   0.285  76.6876   0.1168  18.0678
 G8F  H5  H  HCH3  0   0.245  70.4093   2.8169  16.5150
 G8F  H6  H  HCH3  0   0.226  71.6541   1.9879  15.5608
 G8F  H7  H  HCH3  0   0.226  70.9425   1.1884  16.9794
 G8F  H8  H  HNC2  0   0.417  76.7965  -0.5178  14.9495
 G8F  H9  H  HNC2  0   0.418  75.8299   0.4691  14.0074

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
 G8F  N1  S1  single    1.643  0.020  1.643
 G8F  O2  S1  double    1.453  0.020  1.453
 G8F  S1  O1  double    1.453  0.020  1.453
 G8F  S1  C1  single    1.777  0.020  1.777
 G8F  C7  O3  single    1.423  0.020  1.423
 G8F  C2  C1  aromatic  1.387  0.020  1.387
 G8F  C2  C3  aromatic  1.390  0.020  1.390
 G8F  C1  C6  aromatic  1.389  0.020  1.389
 G8F  O3  C3  single    1.359  0.020  1.359
 G8F  C3  C4  aromatic  1.390  0.020  1.390
 G8F  C6  C5  aromatic  1.386  0.020  1.386
 G8F  C4  C5  aromatic  1.388  0.020  1.388
 G8F  C2  H1  single    0.930  0.020  1.080
 G8F  C4  H2  single    0.930  0.020  1.080
 G8F  C5  H3  single    0.930  0.020  1.080
 G8F  C6  H4  single    0.930  0.020  1.080
 G8F  C7  H5  single    0.970  0.020  1.090
 G8F  C7  H6  single    0.970  0.020  1.090
 G8F  C7  H7  single    0.970  0.020  1.090
 G8F  N1  H8  single    0.890  0.020  1.040
 G8F  N1  H9  single    0.890  0.020  1.040

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
 G8F  S1  C1  C6  119.05  3.000
 G8F  C6  C1  C2  121.83  3.000
 G8F  S1  C1  C2  119.11  3.000
 G8F  H1  C2  C3  119.83  3.000
 G8F  H1  C2  C1  121.37  3.000
 G8F  C3  C2  C1  118.79  3.000
 G8F  O3  C3  C4  119.94  3.000
 G8F  C4  C3  C2  120.18  3.000
 G8F  O3  C3  C2  119.87  3.000
 G8F  H2  C4  C5  120.29  3.000
 G8F  H2  C4  C3  119.66  3.000
 G8F  C5  C4  C3  120.05  3.000
 G8F  H3  C5  C6  119.64  3.000
 G8F  H3  C5  C4  119.79  3.000
 G8F  C6  C5  C4  120.57  3.000
 G8F  H4  C6  C5  120.16  3.000
 G8F  H4  C6  C1  121.26  3.000
 G8F  C5  C6  C1  118.58  3.000
 G8F  H7  C7  H6  108.75  3.000
 G8F  H7  C7  H5  108.99  3.000
 G8F  H6  C7  H5  108.88  3.000
 G8F  H7  C7  O3  111.38  3.000
 G8F  H6  C7  O3  111.59  3.000
 G8F  H5  C7  O3  107.20  3.000
 G8F  H9  N1  H8  111.10  3.000
 G8F  H9  N1  S1  113.71  3.000
 G8F  H8  N1  S1  113.87  3.000
 G8F  C7  O3  C3  114.29  3.000
 G8F  O2  S1  O1  120.23  3.000
 G8F  O1  S1  N1  106.48  3.000
 G8F  O2  S1  N1  106.44  3.000
 G8F  O1  S1  C1  107.75  3.000
 G8F  O2  S1  C1  108.06  3.000
 G8F  N1  S1  C1  107.24  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
 G8F  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 G8F  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 G8F  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 G8F  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 G8F  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 G8F  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 G8F  CONST_07  O3  C3  C2  C1   180.00   0.0  0
 G8F  CONST_08  S1  C1  C2  C3   180.00   0.0  0
 G8F  CONST_09  S1  C1  C6  C5   180.00   0.0  0
 G8F  CONST_10  O3  C3  C4  C5   180.00   0.0  0
 G8F  CONST_11  H3  C5  C6  C1   180.00   0.0  0
 G8F  CONST_12  H4  C6  C1  C2   180.00   0.0  0
 G8F  CONST_13  H2  C4  C3  C2   180.00   0.0  0
 G8F  CONST_14  H1  C2  C3  C4   180.00   0.0  0
 G8F  Var_01    N1  S1  C1  C2   -92.90  30.0  3
 G8F  Var_02    H8  N1  S1  C1   -64.03  30.0  3
 G8F  Var_03    H5  C7  O3  C3  -178.95  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
 G8F  plan-1  C1  0.020
 G8F  plan-1  C2  0.020
 G8F  plan-1  C3  0.020
 G8F  plan-1  C4  0.020
 G8F  plan-1  C5  0.020
 G8F  plan-1  C6  0.020
 G8F  plan-1  O3  0.020
 G8F  plan-1  S1  0.020
 G8F  plan-1  H1  0.020
 G8F  plan-1  H2  0.020
 G8F  plan-1  H3  0.020
 G8F  plan-1  H4  0.020

