# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:56:11 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS
#
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
 ROK  ROK  4-amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide  ligand  30  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ROK
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
 ROK  O7    O  OS    0  -0.638  39.4542  12.7583  -20.3183
 ROK  S2    S  S     0   1.389  39.0964  13.1380  -21.6703
 ROK  O6    O  OS    0  -0.661  39.6941  14.3239  -22.2633
 ROK  N5    N  NC1   0  -0.840  39.5748  11.9234  -22.7164
 ROK  C10   C  C     0   0.782  39.1541  10.6070  -22.5812
 ROK  O13   O  O     0  -0.499  38.4739  10.2534  -21.6364
 ROK  N12   N  NH1   0  -0.655  39.5569   9.8079  -23.5863
 ROK  C15   C  CH2   0  -0.301  39.3002   8.3882  -23.6092
 ROK  C16   C  CH2   0  -0.539  40.4721   7.5479  -23.1251
 ROK  S17   S  S2    0  -0.255  40.8328   7.9092  -21.3741
 ROK  C1    C  CR6   0  -0.245  37.3590  13.2357  -21.8044
 ROK  C4    C  CR16  0  -0.219  36.7976  13.8725  -22.9104
 ROK  C9    C  CR16  0  -0.325  35.4296  13.9566  -23.0357
 ROK  C11   C  CR6   0   0.359  34.5816  13.4091  -22.0544
 ROK  N14   N  NH2   0  -0.854  33.2361  13.4582  -22.1968
 ROK  C8    C  CR16  0  -0.329  35.1687  12.7790  -20.9424
 ROK  C3    C  CR16  0  -0.204  36.5382  12.6895  -20.8223
 ROK  H5    H  HNC1  0   0.434  40.0172  12.2442  -23.5690
 ROK  H12   H  HNH1  0   0.406  40.1625  10.1781  -24.3015
 ROK  H151  H  HCH2  0   0.263  38.4078   8.1768  -23.0220
 ROK  H152  H  HCH2  0   0.276  39.0800   8.0982  -24.6373
 ROK  H161  H  HCH2  0   0.275  40.2201   6.4939  -23.2398
 ROK  H162  H  HCH2  0   0.270  41.3562   7.7551  -23.7281
 ROK  H17   H  HSH1  0   0.220  41.8857   7.0927  -21.2565
 ROK  H4    H  HCR6  0   0.281  37.4217  14.3082  -23.6800
 ROK  H3    H  HCR6  0   0.275  36.9617  12.2005  -19.9570
 ROK  H9    H  HCR6  0   0.272  35.0011  14.4514  -23.8980
 ROK  H141  H  HNH2  0   0.397  32.6522  13.2548  -21.4039
 ROK  H142  H  HNH2  0   0.396  32.8391  14.0932  -22.8678
 ROK  H8    H  HCR6  0   0.270  34.5377  12.3565  -20.1705

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
 ROK  O7   S2    double    1.449  0.020  1.449
 ROK  S2   O6    double    1.454  0.020  1.454
 ROK  S2   N5    single    1.673  0.020  1.673
 ROK  S2   C1    single    1.745  0.020  1.745
 ROK  N5   C10   single    1.389  0.020  1.389
 ROK  C10  O13   double    1.217  0.020  1.217
 ROK  C10  N12   single    1.346  0.020  1.346
 ROK  N12  C15   single    1.443  0.020  1.443
 ROK  C15  C16   single    1.521  0.020  1.521
 ROK  C16  S17   single    1.824  0.020  1.824
 ROK  C1   C4    aromatic  1.394  0.020  1.394
 ROK  C1   C3    aromatic  1.392  0.020  1.392
 ROK  C4   C9    aromatic  1.376  0.020  1.376
 ROK  C9   C11   aromatic  1.408  0.020  1.408
 ROK  C11  N14   single    1.354  0.020  1.354
 ROK  C11  C8    aromatic  1.406  0.020  1.406
 ROK  C8   C3    aromatic  1.378  0.020  1.378
 ROK  N5   H5    single    0.860  0.020  1.020
 ROK  N12  H12   single    0.860  0.020  1.020
 ROK  C15  H151  single    0.970  0.020  1.090
 ROK  C15  H152  single    0.970  0.020  1.090
 ROK  C16  H161  single    0.970  0.020  1.090
 ROK  C16  H162  single    0.970  0.020  1.090
 ROK  S17  H17   single    1.200  0.020  1.300
 ROK  C4   H4    single    0.930  0.020  1.080
 ROK  C3   H3    single    0.930  0.020  1.080
 ROK  C9   H9    single    0.930  0.020  1.080
 ROK  N14  H141  single    0.890  0.020  1.040
 ROK  N14  H142  single    0.890  0.020  1.040
 ROK  C8   H8    single    0.930  0.020  1.080

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
 ROK  C1    S2   N5    106.10  3.000
 ROK  C1    S2   O6    109.39  3.000
 ROK  N5    S2   O6    102.68  3.000
 ROK  C1    S2   O7    109.40  3.000
 ROK  N5    S2   O7    108.82  3.000
 ROK  O6    S2   O7    119.51  3.000
 ROK  H5    N5   C10   120.98  3.000
 ROK  H5    N5   S2    114.92  3.000
 ROK  C10   N5   S2    122.73  3.000
 ROK  N12   C10  O13   125.08  3.000
 ROK  N12   C10  N5    113.55  3.000
 ROK  O13   C10  N5    121.37  3.000
 ROK  H12   N12  C15   117.21  3.000
 ROK  H12   N12  C10   119.46  3.000
 ROK  C15   N12  C10   122.88  3.000
 ROK  H152  C15  H151  106.93  3.000
 ROK  H152  C15  C16   107.98  3.000
 ROK  H151  C15  C16   110.63  3.000
 ROK  H152  C15  N12   108.22  3.000
 ROK  H151  C15  N12   109.17  3.000
 ROK  C16   C15  N12   113.66  3.000
 ROK  H162  C16  H161  108.24  3.000
 ROK  H162  C16  S17   109.45  3.000
 ROK  H161  C16  S17   109.78  3.000
 ROK  H162  C16  C15   110.11  3.000
 ROK  H161  C16  C15   108.83  3.000
 ROK  S17   C16  C15   110.40  3.000
 ROK  H17   S17  C16    96.84  3.000
 ROK  C3    C1   C4    120.11  3.000
 ROK  C3    C1   S2    120.72  3.000
 ROK  C4    C1   S2    119.17  3.000
 ROK  H4    C4   C9    118.93  3.000
 ROK  H4    C4   C1    121.05  3.000
 ROK  C9    C4   C1    120.02  3.000
 ROK  H9    C9   C11   119.64  3.000
 ROK  H9    C9   C4    119.59  3.000
 ROK  C11   C9   C4    120.77  3.000
 ROK  C8    C11  N14   120.95  3.000
 ROK  C8    C11  C9    118.28  3.000
 ROK  N14   C11  C9    120.74  3.000
 ROK  H142  N14  H141  115.13  3.000
 ROK  H142  N14  C11   119.05  3.000
 ROK  H141  N14  C11   119.13  3.000
 ROK  H8    C8   C3    119.46  3.000
 ROK  H8    C8   C11   119.68  3.000
 ROK  C3    C8   C11   120.86  3.000
 ROK  H3    C3   C8    119.26  3.000
 ROK  H3    C3   C1    120.78  3.000
 ROK  C8    C3   C1    119.95  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
 ROK  CONST_01  C11   C9   C4   C1     0.00   0.0  0
 ROK  CONST_02  C11   C8   C3   C1     0.00   0.0  0
 ROK  CONST_03  C8    C3   C1   C4     0.00   0.0  0
 ROK  CONST_04  C8    C11  C9   C4     0.00   0.0  0
 ROK  CONST_05  C3    C1   C4   C9     0.00   0.0  0
 ROK  CONST_06  C3    C8   C11  C9     0.00   0.0  0
 ROK  CONST_07  C9    C4   C1   S2   180.00   0.0  0
 ROK  CONST_08  C8    C3   C1   S2   180.00   0.0  0
 ROK  CONST_09  N14   C11  C9   C4   180.00   0.0  0
 ROK  CONST_10  C3    C8   C11  N14  180.00   0.0  0
 ROK  CONST_11  H9    C9   C4   C1   180.00   0.0  0
 ROK  CONST_12  H8    C8   C3   C1   180.00   0.0  0
 ROK  CONST_13  H3    C3   C1   C4   180.00   0.0  0
 ROK  CONST_14  H4    C4   C9   C11  180.00   0.0  0
 ROK  CONST_15  H141  N14  C11  C9   180.00   0.0  0
 ROK  CONST_17  O13   C10  N5   S2     0.00   0.0  0
 ROK  CONST_18  C15   N12  C10  O13    0.00   0.0  0
 ROK  CONST_19  N12   C10  N5   S2   180.00   0.0  0
 ROK  CONST_20  C15   N12  C10  N5   180.00   0.0  0
 ROK  CONST_21  H5    N5   C10  O13  180.00   0.0  0
 ROK  CONST_22  H12   N12  C10  O13  180.00   0.0  0
 ROK  Var_01    C4    C1   S2   O7   165.47  30.0  2
 ROK  Var_02    C1    S2   N5   C10  -61.07  30.0  1
 ROK  Var_03    C16   C15  N12  C10  -97.70  30.0  3
 ROK  Var_04    S17   C16  C15  N12   63.34  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
 ROK  plan-1  S2    0.020
 ROK  plan-1  C1    0.020
 ROK  plan-1  C4    0.020
 ROK  plan-1  C9    0.020
 ROK  plan-1  C11   0.020
 ROK  plan-1  N14   0.020
 ROK  plan-1  C8    0.020
 ROK  plan-1  C3    0.020
 ROK  plan-1  H4    0.020
 ROK  plan-1  H3    0.020
 ROK  plan-1  H9    0.020
 ROK  plan-1  H8    0.020
 ROK  plan-2  S2    0.020
 ROK  plan-2  N5    0.020
 ROK  plan-2  C10   0.020
 ROK  plan-2  O13   0.020
 ROK  plan-2  N12   0.020
 ROK  plan-2  C15   0.020
 ROK  plan-2  H5    0.020
 ROK  plan-2  H12   0.020
 ROK  plan-3  C11   0.020
 ROK  plan-3  N14   0.020
 ROK  plan-3  H141  0.020
 ROK  plan-3  H142  0.020

