# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:09:57 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: N-(4-sulfamoylphenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(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
 WGY  WGY  N-(4-sulfamoylphenyl)propanamide  ligand  27  15  .  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_WGY
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
 WGY  N1   N  NC2   0  -0.886  5.5691   3.4784  -11.6202
 WGY  C4   C  CR16  0  -0.342  5.1390   0.6048  -15.0740
 WGY  C5   C  CR16  0  -0.205  5.0573   1.0470  -13.7724
 WGY  C6   C  CR6   0  -0.231  6.2226   1.3790  -13.0891
 WGY  C7   C  CR16  0  -0.221  7.4548   1.2640  -13.7109
 WGY  C8   C  CR16  0  -0.307  7.5405   0.8220  -15.0215
 WGY  C    C  CH3   0  -0.657  8.0651  -1.0275  -20.1878
 WGY  O    O  O     0  -0.455  8.5506   0.0351  -17.6246
 WGY  C1   C  CH2   0  -0.589  6.9268  -0.6093  -19.2762
 WGY  C2   C  C     0   0.558  7.3852  -0.1550  -17.9080
 WGY  C3   C  CR6   0   0.397  6.3779   0.4860  -15.7202
 WGY  S    S  S     0   1.360  6.1171   1.9303  -11.4196
 WGY  H11  H  HNC2  0   0.417  5.1906   3.8497  -10.7534
 WGY  H10  H  HNC2  0   0.414  6.2877   4.1002  -11.9774
 WGY  H6   H  HCR6  0   0.285  4.2294   0.3457  -15.6014
 WGY  H7   H  HCR6  0   0.286  4.0877   1.1301  -13.3001
 WGY  H8   H  HCR6  0   0.284  8.3665   1.5133  -13.1857
 WGY  H9   H  HCR6  0   0.293  8.5103   0.7383  -15.4811
 WGY  H5   H  HNH1  0   0.421  5.4325  -0.1705  -17.3920
 WGY  H2   H  HCH3  0   0.238  7.6703  -1.3233  -21.1588
 WGY  H    H  HCH3  0   0.231  8.7717  -0.2150  -20.3512
 WGY  H1   H  HCH3  0   0.231  8.6151  -1.8754  -19.7806
 WGY  H3   H  HCH2  0   0.280  6.3616   0.2133  -19.7265
 WGY  H4   H  HCH2  0   0.270  6.2098  -1.4260  -19.1563
 WGY  N    N  NH1   0  -0.747  6.3531   0.0327  -17.0308
 WGY  O1   O  OS    0  -0.654  7.4558   1.8778  -10.8454
 WGY  O2   O  OS    0  -0.670  5.0439   1.2216  -10.7362

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
 WGY  C   C1   single    1.517  0.020  1.517
 WGY  C1  C2   single    1.513  0.020  1.513
 WGY  O   C2   double    1.214  0.020  1.214
 WGY  C2  N    single    1.367  0.020  1.367
 WGY  N   C3   single    1.387  0.020  1.387
 WGY  C3  C4   aromatic  1.402  0.020  1.402
 WGY  C4  C5   aromatic  1.377  0.020  1.377
 WGY  C5  C6   aromatic  1.391  0.020  1.391
 WGY  C7  C6   aromatic  1.385  0.020  1.385
 WGY  C8  C7   aromatic  1.386  0.020  1.386
 WGY  C3  C8   aromatic  1.397  0.020  1.397
 WGY  C6  S    single    1.761  0.020  1.761
 WGY  O1  S    double    1.458  0.020  1.458
 WGY  S   O2   double    1.456  0.020  1.456
 WGY  N1  S    single    1.654  0.020  1.654
 WGY  N1  H11  single    0.890  0.020  1.040
 WGY  N1  H10  single    0.890  0.020  1.040
 WGY  C4  H6   single    0.930  0.020  1.080
 WGY  C5  H7   single    0.930  0.020  1.080
 WGY  C7  H8   single    0.930  0.020  1.080
 WGY  C8  H9   single    0.930  0.020  1.080
 WGY  N   H5   single    0.860  0.020  1.020
 WGY  C   H2   single    0.970  0.020  1.090
 WGY  C   H    single    0.970  0.020  1.090
 WGY  C   H1   single    0.970  0.020  1.090
 WGY  C1  H3   single    0.970  0.020  1.090
 WGY  C1  H4   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
 WGY  H10  N1  H11  109.88  3.000
 WGY  H10  N1  S    112.42  3.000
 WGY  H11  N1  S    111.21  3.000
 WGY  H6   C4  C3   119.82  3.000
 WGY  H6   C4  C5   119.16  3.000
 WGY  C3   C4  C5   121.01  3.000
 WGY  H7   C5  C6   121.20  3.000
 WGY  H7   C5  C4   119.38  3.000
 WGY  C6   C5  C4   119.42  3.000
 WGY  S    C6  C7   120.32  3.000
 WGY  S    C6  C5   119.35  3.000
 WGY  C7   C6  C5   120.33  3.000
 WGY  H8   C7  C8   118.73  3.000
 WGY  H8   C7  C6   120.86  3.000
 WGY  C8   C7  C6   120.41  3.000
 WGY  H9   C8  C3   121.16  3.000
 WGY  H9   C8  C7   118.97  3.000
 WGY  C3   C8  C7   119.88  3.000
 WGY  H1   C   H    108.01  3.000
 WGY  H1   C   H2   107.75  3.000
 WGY  H    C   H2   107.69  3.000
 WGY  H1   C   C1   111.63  3.000
 WGY  H    C   C1   111.80  3.000
 WGY  H2   C   C1   109.79  3.000
 WGY  H4   C1  H3   105.53  3.000
 WGY  H4   C1  C2   108.90  3.000
 WGY  H3   C1  C2   107.62  3.000
 WGY  H4   C1  C    110.61  3.000
 WGY  H3   C1  C    110.32  3.000
 WGY  C2   C1  C    113.51  3.000
 WGY  C1   C2  O    123.29  3.000
 WGY  O    C2  N    123.58  3.000
 WGY  C1   C2  N    113.12  3.000
 WGY  N    C3  C8   124.46  3.000
 WGY  C8   C3  C4   118.96  3.000
 WGY  N    C3  C4   116.58  3.000
 WGY  O2   S   O1   118.32  3.000
 WGY  O2   S   C6   109.67  3.000
 WGY  O1   S   C6   107.89  3.000
 WGY  O2   S   N1   105.55  3.000
 WGY  O1   S   N1   112.69  3.000
 WGY  C6   S   N1   101.41  3.000
 WGY  H5   N   C3   114.84  3.000
 WGY  H5   N   C2   115.54  3.000
 WGY  C3   N   C2   129.61  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
 WGY  CONST_01  C7   C8  C3  C4     0.00   0.0  0
 WGY  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 WGY  CONST_03  C8   C3  C4  C5     0.00   0.0  0
 WGY  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 WGY  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 WGY  CONST_06  C3   C8  C7  C6     0.00   0.0  0
 WGY  CONST_07  S    C6  C5  C4   180.00   0.0  0
 WGY  CONST_08  N    C3  C4  C5   180.00   0.0  0
 WGY  CONST_09  N    C3  C8  C7   180.00   0.0  0
 WGY  CONST_10  S    C6  C7  C8   180.00   0.0  0
 WGY  CONST_11  H9   C8  C3  C4   180.00   0.0  0
 WGY  CONST_12  H8   C7  C6  C5   180.00   0.0  0
 WGY  CONST_13  H6   C4  C5  C6   180.00   0.0  0
 WGY  CONST_14  H7   C5  C6  C7   180.00   0.0  0
 WGY  CONST_15  C2   N   C3  C4   180.00   0.0  0
 WGY  CONST_16  C2   N   C3  C8     0.00   0.0  0
 WGY  CONST_17  H5   N   C3  C4     0.00   0.0  0
 WGY  CONST_18  C3   N   C2  O      0.00   0.0  0
 WGY  CONST_19  C3   N   C2  C1   180.00   0.0  0
 WGY  Var_01    C5   C6  S   N1   -75.73  30.0  2
 WGY  Var_02    H11  N1  S   C6   162.96  30.0  3
 WGY  Var_03    C    C1  C2  N   -171.00  30.0  1
 WGY  Var_04    H2   C   C1  C2  -178.89  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
 WGY  plan-1  C4  0.020
 WGY  plan-1  C5  0.020
 WGY  plan-1  C6  0.020
 WGY  plan-1  C7  0.020
 WGY  plan-1  C8  0.020
 WGY  plan-1  C3  0.020
 WGY  plan-1  S   0.020
 WGY  plan-1  H6  0.020
 WGY  plan-1  H7  0.020
 WGY  plan-1  H8  0.020
 WGY  plan-1  H9  0.020
 WGY  plan-1  N   0.020
 WGY  plan-2  O   0.020
 WGY  plan-2  C1  0.020
 WGY  plan-2  C2  0.020
 WGY  plan-2  C3  0.020
 WGY  plan-2  H5  0.020
 WGY  plan-2  N   0.020

