# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:39:20 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 3,4-dihydroxybenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)[S](O)(=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
 4SX  4SX  '3,4-dihydroxybenzenesulfonic acid'  ligand  17  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4SX
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
 4SX  O11  O  OS     0  -0.754  -2.2699  -1.3879  -0.6747
 4SX  S9   S  S      0   1.411  -2.0602  -0.1353   0.0735
 4SX  O12  O  OS     0  -0.750  -2.7192   1.0301  -0.5418
 4SX  O10  O  OS    -1  -0.761  -2.3456  -0.2714   1.5130
 4SX  C4   C  CR6    0  -0.226  -0.3061   0.1929  -0.0205
 4SX  C3   C  CR16   0  -0.371   0.5890  -0.8701   0.0656
 4SX  C5   C  CR16   0  -0.276   0.1650   1.4915  -0.1072
 4SX  C6   C  CR16   0  -0.334   1.5340   1.7301  -0.1070
 4SX  C1   C  CR6    0   0.294   2.4354   0.6817  -0.0182
 4SX  O7   O  OH1    0  -0.630   3.7557   0.9496  -0.0221
 4SX  C2   C  CR6    0   0.274   1.9514  -0.6329   0.0661
 4SX  O8   O  OH1    0  -0.644   2.8880  -1.6053   0.1383
 4SX  H1   H  HCR6   0   0.281   0.2262  -1.8907   0.1198
 4SX  H2   H  HCR6   0   0.263  -0.5198   2.3244  -0.1826
 4SX  H3   H  HCR6   0   0.267   1.9110   2.7429  -0.1797
 4SX  H4   H  HOH1   0   0.474   4.2700   0.1370   0.0536
 4SX  H5   H  HOH1   0   0.483   2.4782  -2.4764   0.1777

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
 4SX  O11  S9   deloc     1.474  0.020  1.474
 4SX  O12  S9   deloc     1.473  0.020  1.473
 4SX  O8   C2   single    1.352  0.020  1.352
 4SX  O7   C1   single    1.347  0.020  1.347
 4SX  C1   C2   aromatic  1.403  0.020  1.403
 4SX  C1   C6   aromatic  1.385  0.020  1.385
 4SX  C2   C3   aromatic  1.383  0.020  1.383
 4SX  S9   C4   single    1.787  0.020  1.787
 4SX  S9   O10  deloc     1.474  0.020  1.474
 4SX  C6   C5   aromatic  1.390  0.020  1.390
 4SX  C4   C3   aromatic  1.392  0.020  1.392
 4SX  C4   C5   aromatic  1.384  0.020  1.384
 4SX  C3   H1   single    0.930  0.020  1.080
 4SX  C5   H2   single    0.930  0.020  1.080
 4SX  C6   H3   single    0.930  0.020  1.080
 4SX  O7   H4   single    0.850  0.020  0.980
 4SX  O8   H5   single    0.850  0.020  0.980

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
 4SX  C4   S9  O10  104.97  3.000
 4SX  O10  S9  O12  113.22  3.000
 4SX  C4   S9  O12  105.77  3.000
 4SX  O10  S9  O11  112.94  3.000
 4SX  C4   S9  O11  105.61  3.000
 4SX  O12  S9  O11  113.36  3.000
 4SX  C5   C4  C3   120.08  3.000
 4SX  C5   C4  S9   120.65  3.000
 4SX  C3   C4  S9   119.18  3.000
 4SX  H1   C3  C2   119.40  3.000
 4SX  H1   C3  C4   120.43  3.000
 4SX  C2   C3  C4   120.16  3.000
 4SX  H2   C5  C6   119.46  3.000
 4SX  H2   C5  C4   120.77  3.000
 4SX  C6   C5  C4   119.77  3.000
 4SX  H3   C6  C1   119.04  3.000
 4SX  H3   C6  C5   120.23  3.000
 4SX  C1   C6  C5   120.73  3.000
 4SX  C2   C1  O7   121.63  3.000
 4SX  C2   C1  C6   119.23  3.000
 4SX  O7   C1  C6   119.14  3.000
 4SX  H4   O7  C1   110.78  3.000
 4SX  O8   C2  C1   115.98  3.000
 4SX  C1   C2  C3   120.03  3.000
 4SX  O8   C2  C3   124.00  3.000
 4SX  H5   O8  C2   110.96  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
 4SX  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 4SX  CONST_02  C1  C6  C5  C4     0.00   0.0  0
 4SX  CONST_03  C6  C1  C2  C3     0.00   0.0  0
 4SX  CONST_04  C6  C5  C4  C3     0.00   0.0  0
 4SX  CONST_05  C2  C1  C6  C5     0.00   0.0  0
 4SX  CONST_06  C2  C3  C4  C5     0.00   0.0  0
 4SX  CONST_07  C2  C3  C4  S9   180.00   0.0  0
 4SX  CONST_08  C6  C5  C4  S9   180.00   0.0  0
 4SX  CONST_09  O8  C2  C3  C4   180.00   0.0  0
 4SX  CONST_10  O7  C1  C2  C3   180.00   0.0  0
 4SX  CONST_11  O7  C1  C6  C5   180.00   0.0  0
 4SX  CONST_12  O8  C2  C1  C6   180.00   0.0  0
 4SX  CONST_13  H3  C6  C5  C4   180.00   0.0  0
 4SX  CONST_14  H2  C5  C4  C3   180.00   0.0  0
 4SX  CONST_15  H1  C3  C4  C5   180.00   0.0  0
 4SX  Var_01    C3  C4  S9  O11  -38.61  30.0  2

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
 4SX  plan-1  S9  0.020
 4SX  plan-1  C4  0.020
 4SX  plan-1  C3  0.020
 4SX  plan-1  C5  0.020
 4SX  plan-1  C6  0.020
 4SX  plan-1  C1  0.020
 4SX  plan-1  O7  0.020
 4SX  plan-1  C2  0.020
 4SX  plan-1  O8  0.020
 4SX  plan-1  H1  0.020
 4SX  plan-1  H2  0.020
 4SX  plan-1  H3  0.020

