# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:50:10 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-ethyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=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
 RYV  RYV  N-ethyl-4-sulfamoylbenzamide  ligand  27  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RYV
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
 RYV  S     S  S     0   1.365  -3.2504   0.2274   0.0008
 RYV  N'    N  NH1   0  -0.642   3.5231   0.3365   0.0765
 RYV  O'    O  O     0  -0.486   3.1174  -1.8029  -0.5045
 RYV  C1    C  CR6   0  -0.020   1.2399  -0.4072  -0.1253
 RYV  C2    C  CR16  0  -0.203  -0.9815  -1.2661   0.2408
 RYV  C3    C  CR16  0  -0.259   0.3847  -1.4642   0.1832
 RYV  C4    C  CR6   0  -0.206  -1.4931  -0.0030  -0.0322
 RYV  C5    C  CR16  0  -0.276   0.7082   0.8477  -0.4001
 RYV  C6    C  CR16  0  -0.222  -0.6634   1.0555  -0.3593
 RYV  C1'   C  CH2   0  -0.262   4.9691   0.2237   0.0281
 RYV  O1S   O  OS    0  -0.648  -3.5363   1.5594  -0.5132
 RYV  C2'   C  CH3   0  -0.702   5.6121   1.5833   0.2212
 RYV  O2S   O  OS    0  -0.664  -3.8946  -0.9122  -0.6347
 RYV  N3S   N  NC2   0  -0.887  -3.5532   0.0774   1.6148
 RYV  HN'   H  HNH1  0   0.409   3.1335   1.1860   0.4521
 RYV  H2    H  HCR6  0   0.290  -1.6345  -2.0906   0.4935
 RYV  H3    H  HCR6  0   0.275   0.7893  -2.4463   0.3858
 RYV  H5    H  HCR6  0   0.274   1.3471   1.6765  -0.6764
 RYV  H6    H  HCR6  0   0.290  -1.0667   2.0316  -0.5893
 RYV  H1'   H  HCH2  0   0.238   5.3174  -0.4706   0.7975
 RYV  H1'A  H  HCH2  0   0.241   5.2616  -0.1969  -0.9354
 RYV  H2'   H  HCH3  0   0.235   5.3514   2.0146   1.1889
 RYV  H2'A  H  HCH3  0   0.248   6.6961   1.4891   0.1814
 RYV  H2'B  H  HCH3  0   0.236   5.3063   2.2815  -0.5585
 RYV  HN3S  H  HNC2  0   0.422  -4.5262  -0.1524   1.7941
 RYV  HN3A  H  HNC2  0   0.418  -3.2765   0.8956   2.1473
 RYV  C7    C  C     0   0.536   2.7106  -0.6895  -0.2008

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
 RYV  C4   S     single    1.773  0.020  1.773
 RYV  N3S  S     single    1.649  0.020  1.649
 RYV  O1S  S     double    1.456  0.020  1.456
 RYV  S    O2S   double    1.455  0.020  1.455
 RYV  C1'  N'    single    1.451  0.020  1.451
 RYV  N'   C7    single    1.338  0.020  1.338
 RYV  N'   HN'   single    0.860  0.020  1.020
 RYV  O'   C7    double    1.224  0.020  1.224
 RYV  C7   C1    single    1.499  0.020  1.499
 RYV  C1   C3    aromatic  1.394  0.020  1.394
 RYV  C1   C5    aromatic  1.390  0.020  1.390
 RYV  C3   C2    aromatic  1.382  0.020  1.382
 RYV  C2   C4    aromatic  1.390  0.020  1.390
 RYV  C2   H2    single    0.930  0.020  1.080
 RYV  C3   H3    single    0.930  0.020  1.080
 RYV  C6   C4    aromatic  1.384  0.020  1.384
 RYV  C5   C6    aromatic  1.388  0.020  1.388
 RYV  C5   H5    single    0.930  0.020  1.080
 RYV  C6   H6    single    0.930  0.020  1.080
 RYV  C1'  C2'   single    1.516  0.020  1.516
 RYV  C1'  H1'   single    0.970  0.020  1.090
 RYV  C1'  H1'A  single    0.970  0.020  1.090
 RYV  C2'  H2'   single    0.970  0.020  1.090
 RYV  C2'  H2'A  single    0.970  0.020  1.090
 RYV  C2'  H2'B  single    0.970  0.020  1.090
 RYV  N3S  HN3S  single    0.890  0.020  1.040
 RYV  N3S  HN3A  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
 RYV  N3S   S    O2S   105.96  3.000
 RYV  O2S   S    O1S   118.38  3.000
 RYV  N3S   S    O1S   113.12  3.000
 RYV  O2S   S    C4    109.20  3.000
 RYV  O1S   S    C4    107.87  3.000
 RYV  N3S   S    C4    100.86  3.000
 RYV  HN'   N'   C1'   117.61  3.000
 RYV  HN'   N'   C7    119.29  3.000
 RYV  C1'   N'   C7    122.59  3.000
 RYV  C7    C1   C5    122.35  3.000
 RYV  C5    C1   C3    119.57  3.000
 RYV  C7    C1   C3    118.04  3.000
 RYV  H2    C2   C4    121.09  3.000
 RYV  H2    C2   C3    119.83  3.000
 RYV  C4    C2   C3    119.08  3.000
 RYV  H3    C3   C2    119.50  3.000
 RYV  H3    C3   C1    120.03  3.000
 RYV  C2    C3   C1    120.47  3.000
 RYV  C6    C4   C2    121.39  3.000
 RYV  C6    C4   S     119.95  3.000
 RYV  C2    C4   S     118.64  3.000
 RYV  H5    C5   C6    118.44  3.000
 RYV  H5    C5   C1    121.06  3.000
 RYV  C6    C5   C1    120.48  3.000
 RYV  H6    C6   C5    119.85  3.000
 RYV  H6    C6   C4    121.15  3.000
 RYV  C5    C6   C4    119.00  3.000
 RYV  H1'A  C1'  H1'   106.93  3.000
 RYV  H1'A  C1'  C2'   110.14  3.000
 RYV  H1'   C1'  C2'   110.16  3.000
 RYV  H1'A  C1'  N'    109.06  3.000
 RYV  H1'   C1'  N'    110.08  3.000
 RYV  C2'   C1'  N'    110.40  3.000
 RYV  H2'B  C2'  H2'A  107.96  3.000
 RYV  H2'B  C2'  H2'   108.31  3.000
 RYV  H2'A  C2'  H2'   107.73  3.000
 RYV  H2'B  C2'  C1'   111.35  3.000
 RYV  H2'A  C2'  C1'   109.87  3.000
 RYV  H2'   C2'  C1'   111.48  3.000
 RYV  HN3A  N3S  HN3S  110.54  3.000
 RYV  HN3A  N3S  S     112.97  3.000
 RYV  HN3S  N3S  S     111.67  3.000
 RYV  C1    C7   O'    120.65  3.000
 RYV  C1    C7   N'    116.16  3.000
 RYV  O'    C7   N'    123.19  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
 RYV  CONST_01  C4    C2   C3   C1     0.00   0.0  0
 RYV  CONST_02  C4    C6   C5   C1     0.00   0.0  0
 RYV  CONST_03  C5    C1   C3   C2     0.00   0.0  0
 RYV  CONST_04  C5    C6   C4   C2     0.00   0.0  0
 RYV  CONST_05  C6    C5   C1   C3     0.00   0.0  0
 RYV  CONST_06  C6    C4   C2   C3     0.00   0.0  0
 RYV  CONST_07  C3    C2   C4   S    180.00   0.0  0
 RYV  CONST_08  C5    C6   C4   S    180.00   0.0  0
 RYV  CONST_09  C7    C1   C3   C2   180.00   0.0  0
 RYV  CONST_10  C7    C1   C5   C6   180.00   0.0  0
 RYV  CONST_11  H2    C2   C3   C1   180.00   0.0  0
 RYV  CONST_12  H6    C6   C5   C1   180.00   0.0  0
 RYV  CONST_13  H5    C5   C1   C3   180.00   0.0  0
 RYV  CONST_14  H3    C3   C2   C4   180.00   0.0  0
 RYV  CONST_15  C1'   N'   C7   C1   180.00   0.0  0
 RYV  CONST_16  HN'   N'   C7   C1     0.00   0.0  0
 RYV  CONST_17  C1'   N'   C7   O'     0.00   0.0  0
 RYV  Var_01    C3    C1   C7   N'  -152.21  30.0  2
 RYV  Var_02    N3S   S    C4   C2    69.79  30.0  2
 RYV  Var_03    HN3S  N3S  S    C4  -159.34  30.0  3
 RYV  Var_04    C2'   C1'  N'   C7   173.02  30.0  1
 RYV  Var_05    H2'   C2'  C1'  N'    60.76  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
 RYV  plan-1  S    0.020
 RYV  plan-1  C1   0.020
 RYV  plan-1  C2   0.020
 RYV  plan-1  C3   0.020
 RYV  plan-1  C4   0.020
 RYV  plan-1  C5   0.020
 RYV  plan-1  C6   0.020
 RYV  plan-1  H2   0.020
 RYV  plan-1  H3   0.020
 RYV  plan-1  H5   0.020
 RYV  plan-1  H6   0.020
 RYV  plan-1  C7   0.020
 RYV  plan-2  N'   0.020
 RYV  plan-2  O'   0.020
 RYV  plan-2  C1   0.020
 RYV  plan-2  C1'  0.020
 RYV  plan-2  HN'  0.020
 RYV  plan-2  C7   0.020

