# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:20:39 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: N-methyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc(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
 W0Y  W0Y  N-methyl-4-sulfamoylbenzamide  ligand  24  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_W0Y
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
 W0Y  N1   N  NC2   0  -0.842  -1.4658  15.8906  -4.5250
 W0Y  C4   C  CR16  0  -0.302  -4.5296  15.4511  -3.4321
 W0Y  C5   C  CR6   0  -0.084  -3.4322  14.6062  -3.3267
 W0Y  C6   C  CR16  0  -0.246  -3.2087  13.8530  -2.1861
 W0Y  C7   C  CR16  0  -0.225  -4.0929  13.9630  -1.1229
 W0Y  O2   O  OS    0  -0.710  -3.0516  14.6099  -5.9407
 W0Y  S    S  S     0   1.303  -2.3107  14.4841  -4.6947
 W0Y  O1   O  OS    0  -0.617  -1.4922  13.2980  -4.4891
 W0Y  C3   C  CR16  0  -0.225  -5.4134  15.5388  -2.3726
 W0Y  C2   C  CR6   0  -0.041  -5.1939  14.8090  -1.2056
 W0Y  C1   C  C     0   0.527  -6.1937  14.9359  -0.0955
 W0Y  O    O  O     0  -0.618  -7.3630  15.2078  -0.3337
 W0Y  N    N  NH1   0  -0.574  -5.7291  14.7406   1.1435
 W0Y  C    C  CH3   0  -0.490  -6.5842  14.8246   2.3047
 W0Y  H1   H  HNC2  0   0.396  -0.8133  15.8671  -3.7479
 W0Y  H2   H  HNC2  0   0.414  -0.9851  16.1451  -5.3831
 W0Y  H4   H  HCR6  0   0.276  -2.3650  13.1811  -2.1147
 W0Y  H5   H  HCR6  0   0.266  -3.9198  13.3566  -0.2434
 W0Y  H6   H  HCR6  0   0.291  -6.2763  16.1855  -2.4516
 W0Y  H7   H  HNH1  0   0.418  -4.7407  14.6309   1.2943
 W0Y  H8   H  HCH3  0   0.267  -5.9849  14.6170   3.1860
 W0Y  H9   H  HCH3  0   0.294  -7.0246  15.8167   2.4116
 W0Y  H10  H  HCH3  0   0.229  -7.3912  14.0940   2.2566
 W0Y  H3   H  HCR6  0   0.293  -4.7026  16.0329  -4.3275

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
 W0Y  O2  S    double    1.455  0.020  1.455
 W0Y  O1  S    double    1.456  0.020  1.456
 W0Y  S   N1   single    1.650  0.020  1.650
 W0Y  S   C5   single    1.773  0.020  1.773
 W0Y  C4  C5   aromatic  1.389  0.020  1.389
 W0Y  C4  C3   aromatic  1.383  0.020  1.383
 W0Y  C5  C6   aromatic  1.385  0.020  1.385
 W0Y  C3  C2   aromatic  1.394  0.020  1.394
 W0Y  C6  C7   aromatic  1.387  0.020  1.387
 W0Y  C2  C7   aromatic  1.391  0.020  1.391
 W0Y  C2  C1   single    1.499  0.020  1.499
 W0Y  O   C1   double    1.224  0.020  1.224
 W0Y  C1  N    single    1.338  0.020  1.338
 W0Y  N   C    single    1.445  0.020  1.445
 W0Y  N1  H1   single    0.890  0.020  1.040
 W0Y  N1  H2   single    0.890  0.020  1.040
 W0Y  C4  H3   single    0.930  0.020  1.080
 W0Y  C6  H4   single    0.930  0.020  1.080
 W0Y  C7  H5   single    0.930  0.020  1.080
 W0Y  C3  H6   single    0.930  0.020  1.080
 W0Y  N   H7   single    0.860  0.020  1.020
 W0Y  C   H8   single    0.970  0.020  1.090
 W0Y  C   H9   single    0.970  0.020  1.090
 W0Y  C   H10  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
 W0Y  H2   N1  H1  110.38  3.000
 W0Y  H2   N1  S   111.66  3.000
 W0Y  H1   N1  S   112.85  3.000
 W0Y  H3   C4  C3  119.87  3.000
 W0Y  H3   C4  C5  121.08  3.000
 W0Y  C3   C4  C5  119.04  3.000
 W0Y  S    C5  C6  119.73  3.000
 W0Y  C6   C5  C4  121.38  3.000
 W0Y  S    C5  C4  118.89  3.000
 W0Y  H4   C6  C7  119.74  3.000
 W0Y  H4   C6  C5  121.23  3.000
 W0Y  C7   C6  C5  119.03  3.000
 W0Y  H5   C7  C2  121.05  3.000
 W0Y  H5   C7  C6  118.46  3.000
 W0Y  C2   C7  C6  120.47  3.000
 W0Y  O1   S   O2  118.53  3.000
 W0Y  O1   S   C5  107.63  3.000
 W0Y  O2   S   C5  109.43  3.000
 W0Y  C5   S   N1  100.71  3.000
 W0Y  O1   S   N1  113.09  3.000
 W0Y  O2   S   N1  105.97  3.000
 W0Y  H6   C3  C2  120.00  3.000
 W0Y  H6   C3  C4  119.48  3.000
 W0Y  C2   C3  C4  120.52  3.000
 W0Y  C1   C2  C3  118.07  3.000
 W0Y  C1   C2  C7  122.36  3.000
 W0Y  C3   C2  C7  119.53  3.000
 W0Y  N    C1  O   122.99  3.000
 W0Y  N    C1  C2  116.22  3.000
 W0Y  O    C1  C2  120.79  3.000
 W0Y  H7   N   C   117.87  3.000
 W0Y  H7   N   C1  119.74  3.000
 W0Y  C    N   C1  122.04  3.000
 W0Y  H10  C   H9  108.37  3.000
 W0Y  H10  C   H8  108.44  3.000
 W0Y  H9   C   H8  108.50  3.000
 W0Y  H10  C   N   111.34  3.000
 W0Y  H9   C   N   111.76  3.000
 W0Y  H8   C   N   108.34  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
 W0Y  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 W0Y  CONST_02  C7  C2  C3  C4     0.00   0.0  0
 W0Y  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 W0Y  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 W0Y  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 W0Y  CONST_06  C3  C2  C7  C6     0.00   0.0  0
 W0Y  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 W0Y  CONST_08  C1  C2  C7  C6   180.00   0.0  0
 W0Y  CONST_09  S   C5  C6  C7   180.00   0.0  0
 W0Y  CONST_10  C3  C4  C5  S    180.00   0.0  0
 W0Y  CONST_11  H4  C6  C5  C4   180.00   0.0  0
 W0Y  CONST_12  H6  C3  C4  C5   180.00   0.0  0
 W0Y  CONST_13  H5  C7  C6  C5   180.00   0.0  0
 W0Y  CONST_14  H3  C4  C5  C6   180.00   0.0  0
 W0Y  CONST_15  C   N   C1  C2   180.00   0.0  0
 W0Y  CONST_16  H7  N   C1  C2     0.00   0.0  0
 W0Y  CONST_17  C   N   C1  O      0.00   0.0  0
 W0Y  Var_01    C4  C5  S   N1    76.84  30.0  2
 W0Y  Var_02    O   C1  C2  C7  -150.08  30.0  2
 W0Y  Var_03    H1  N1  S   C5    73.66  30.0  3
 W0Y  Var_04    H8  C   N   C1   179.29  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
 W0Y  plan-1  C4  0.020
 W0Y  plan-1  C5  0.020
 W0Y  plan-1  C6  0.020
 W0Y  plan-1  C7  0.020
 W0Y  plan-1  S   0.020
 W0Y  plan-1  C3  0.020
 W0Y  plan-1  C2  0.020
 W0Y  plan-1  C1  0.020
 W0Y  plan-1  H4  0.020
 W0Y  plan-1  H5  0.020
 W0Y  plan-1  H6  0.020
 W0Y  plan-1  H3  0.020
 W0Y  plan-2  C2  0.020
 W0Y  plan-2  C1  0.020
 W0Y  plan-2  O   0.020
 W0Y  plan-2  N   0.020
 W0Y  plan-2  C   0.020
 W0Y  plan-2  H7  0.020

