# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:22:07 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1O)[S](=O)(=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
 159  159  '2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid'  ligand  28  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_159
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
 159  O5   O  OH1   0  -0.576   0.3524  -2.2733   2.9894
 159  C12  C  C     0   0.610  -0.5810  -1.3504   3.0458
 159  O4   O  O     0  -0.478  -1.4799  -1.3657   3.8704
 159  C8   C  CR6   0  -0.221  -0.4543  -0.2927   2.0308
 159  C9   C  CR6   0   0.397  -1.3995   0.7560   2.0170
 159  C10  C  CR16  0  -0.328  -1.2799   1.7712   1.0610
 159  C11  C  CR16  0  -0.215  -0.2577   1.7480   0.1414
 159  O3   O  OH1   0  -0.604  -2.4032   0.8321   2.8746
 159  C7   C  CR16  0  -0.240   0.5750  -0.3035   1.0928
 159  C6   C  CR6   0  -0.226   0.6691   0.7040   0.1540
 159  S2   S  S     0   1.382   1.9461   0.6264  -1.0669
 159  O1   O  OS    0  -0.652   2.0285   1.9413  -1.6802
 159  O2   O  OS    0  -0.657   3.1168   0.0238  -0.4514
 159  N1   N  NC1   0  -0.723   1.4739  -0.4247  -2.2321
 159  C5   C  CH2   0  -0.285   0.3281  -0.1735  -3.0928
 159  C4   C  CH2   0  -0.568  -0.9837  -0.7172  -2.5378
 159  S1   S  S2    0  -0.243  -2.3423  -0.3657  -3.7070
 159  HO5  H  HOH1  0   0.499   0.2113  -2.9436   3.6760
 159  H10  H  HCR6  0   0.290  -2.0008   2.5779   1.0550
 159  H11  H  HCR6  0   0.296  -0.1856   2.5432  -0.5881
 159  HO3  H  HOH1  0   0.485  -2.3588   0.0561   3.4756
 159  H7   H  HCR6  0   0.300   1.2991  -1.1069   1.1060
 159  H1   H  HNC1  0   0.418   1.6469  -1.3945  -1.9949
 159  H51  H  HCH2  0   0.267   0.2605   0.8984  -3.2790
 159  H52  H  HCH2  0   0.275   0.5354  -0.6405  -4.0560
 159  H41  H  HCH2  0   0.291  -0.9187  -1.7957  -2.4027
 159  H42  H  HCH2  0   0.272  -1.2264  -0.2741  -1.5732
 159  HS1  H  HSH1  0   0.232  -2.8009  -1.6136  -3.8329

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
 159  O5   C12  single    1.314  0.020  1.314
 159  O5   HO5  single    0.850  0.020  0.980
 159  C12  O4   double    1.220  0.020  1.220
 159  C12  C8   single    1.471  0.020  1.471
 159  C8   C9   aromatic  1.412  0.020  1.412
 159  C8   C7   aromatic  1.393  0.020  1.393
 159  C9   C10  aromatic  1.400  0.020  1.400
 159  C9   O3   single    1.322  0.020  1.322
 159  C10  C11  aromatic  1.375  0.020  1.375
 159  C10  H10  single    0.930  0.020  1.080
 159  C11  C6   aromatic  1.396  0.020  1.396
 159  C11  H11  single    0.930  0.020  1.080
 159  O3   HO3  single    0.850  0.020  0.980
 159  C7   C6   aromatic  1.380  0.020  1.380
 159  C7   H7   single    0.930  0.020  1.080
 159  C6   S2   single    1.768  0.020  1.768
 159  S2   O1   double    1.453  0.020  1.453
 159  S2   O2   double    1.453  0.020  1.453
 159  S2   N1   single    1.639  0.020  1.639
 159  N1   C5   single    1.455  0.020  1.455
 159  N1   H1   single    0.890  0.020  1.040
 159  C5   C4   single    1.525  0.020  1.525
 159  C5   H51  single    0.970  0.020  1.090
 159  C5   H52  single    0.970  0.020  1.090
 159  C4   S1   single    1.827  0.020  1.827
 159  C4   H41  single    0.970  0.020  1.090
 159  C4   H42  single    0.970  0.020  1.090
 159  S1   HS1  single    1.200  0.020  1.300

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
 159  HO5  O5   C12  110.59  3.000
 159  C8   C12  O4   122.60  3.000
 159  C8   C12  O5   114.46  3.000
 159  O4   C12  O5   122.94  3.000
 159  C7   C8   C9   119.60  3.000
 159  C7   C8   C12  121.52  3.000
 159  C9   C8   C12  118.88  3.000
 159  O3   C9   C10  117.78  3.000
 159  O3   C9   C8   122.99  3.000
 159  C10  C9   C8   119.23  3.000
 159  H10  C10  C11  120.27  3.000
 159  H10  C10  C9   119.19  3.000
 159  C11  C10  C9   120.54  3.000
 159  H11  C11  C6   120.78  3.000
 159  H11  C11  C10  119.22  3.000
 159  C6   C11  C10  120.00  3.000
 159  HO3  O3   C9   108.48  3.000
 159  H7   C7   C6   120.32  3.000
 159  H7   C7   C8   119.49  3.000
 159  C6   C7   C8   120.19  3.000
 159  S2   C6   C7   119.13  3.000
 159  S2   C6   C11  120.39  3.000
 159  C7   C6   C11  120.45  3.000
 159  N1   S2   O2   105.50  3.000
 159  N1   S2   O1   107.26  3.000
 159  O2   S2   O1   120.54  3.000
 159  N1   S2   C6   108.12  3.000
 159  O2   S2   C6   107.90  3.000
 159  O1   S2   C6   107.01  3.000
 159  H1   N1   C5   115.99  3.000
 159  H1   N1   S2   113.47  3.000
 159  C5   N1   S2   122.47  3.000
 159  H52  C5   H51  106.38  3.000
 159  H52  C5   C4   109.42  3.000
 159  H51  C5   C4   111.07  3.000
 159  H52  C5   N1   107.39  3.000
 159  H51  C5   N1   108.64  3.000
 159  C4   C5   N1   113.63  3.000
 159  H42  C4   H41  107.84  3.000
 159  H42  C4   S1   108.84  3.000
 159  H41  C4   S1   108.33  3.000
 159  H42  C4   C5   111.66  3.000
 159  H41  C4   C5   110.30  3.000
 159  S1   C4   C5   109.78  3.000
 159  HS1  S1   C4    97.82  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
 159  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 159  CONST_02  C11  C6   C7   C8      0.00   0.0  0
 159  CONST_03  C6   C7   C8   C9      0.00   0.0  0
 159  CONST_04  C6   C11  C10  C9      0.00   0.0  0
 159  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 159  CONST_06  C7   C6   C11  C10     0.00   0.0  0
 159  CONST_07  C10  C9   C8   C12   180.00   0.0  0
 159  CONST_08  C6   C7   C8   C12   180.00   0.0  0
 159  CONST_09  S2   C6   C7   C8    180.00   0.0  0
 159  CONST_10  S2   C6   C11  C10   180.00   0.0  0
 159  CONST_11  O3   C9   C10  C11   180.00   0.0  0
 159  CONST_12  C7   C8   C9   O3    180.00   0.0  0
 159  CONST_13  H10  C10  C9   C8    180.00   0.0  0
 159  CONST_14  H7   C7   C8   C9    180.00   0.0  0
 159  CONST_15  H11  C11  C10  C9    180.00   0.0  0
 159  CONST_16  HO5  O5   C12  C8    180.00   0.0  0
 159  Var_01    C9   C8   C12  O5   -179.23  30.0  2
 159  Var_02    O1   S2   C6   C11    16.51  30.0  2
 159  Var_03    C5   N1   S2   C6     65.32  30.0  3
 159  Var_04    C4   C5   N1   S2    -90.20  30.0  3
 159  Var_05    S1   C4   C5   N1   -179.23  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
 159  plan-1  C12  0.020
 159  plan-1  C8   0.020
 159  plan-1  C9   0.020
 159  plan-1  C10  0.020
 159  plan-1  C11  0.020
 159  plan-1  O3   0.020
 159  plan-1  C7   0.020
 159  plan-1  C6   0.020
 159  plan-1  S2   0.020
 159  plan-1  H10  0.020
 159  plan-1  H11  0.020
 159  plan-1  H7   0.020
 159  plan-2  O5   0.020
 159  plan-2  C12  0.020
 159  plan-2  O4   0.020
 159  plan-2  C8   0.020
 159  plan-2  HO5  0.020

