# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:12:25 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2,5-dihydroxybenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(O)c(c1)[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
 DBX  DBX  '2,5-dihydroxybenzenesulfonic acid'  ligand  17  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DBX
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
 DBX  C1   C  CR6    0  -0.341  -0.0496   0.0570  -0.0706
 DBX  O1   O  OS     0  -0.735   2.0557  -0.5053   1.3560
 DBX  S1   S  S      0   1.434   1.6950  -0.3342  -0.0566
 DBX  C2   C  CR6    0   0.354  -0.4916   1.3844  -0.1063
 DBX  O2   O  OS    -1  -0.727   1.8666  -1.5461  -0.8651
 DBX  C3   C  CR16   0  -0.331  -0.9554  -0.9937   0.0325
 DBX  O3   O  OS     0  -0.762   2.3392   0.8624  -0.6707
 DBX  C4   C  CR16   0  -0.365  -2.7636   0.5743   0.0908
 DBX  O4   O  OH1    0  -0.655   0.3277   2.4434  -0.2210
 DBX  C5   C  CR6    0   0.340  -2.3164  -0.7451   0.1137
 DBX  O5   O  OH1    0  -0.641  -3.1552  -1.8031   0.2109
 DBX  C6   C  CR16   0  -0.328  -1.8640   1.6183  -0.0235
 DBX  H3   H  HCR6   0   0.274  -0.6003  -2.0174   0.0426
 DBX  H4   H  HCR6   0   0.276  -3.8239   0.7925   0.1536
 DBX  HO4  H  HOH1   0   0.466   1.2325   2.1047  -0.4152
 DBX  HO5  H  HOH1   0   0.472  -4.0691  -1.5008   0.2398
 DBX  H6   H  HCR6   0   0.268  -2.2257   2.6389  -0.0509

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
 DBX  C2  C1   aromatic  1.399  0.020  1.399
 DBX  S1  C1   single    1.788  0.020  1.788
 DBX  C1  C3   aromatic  1.391  0.020  1.391
 DBX  O1  S1   deloc     1.468  0.020  1.468
 DBX  S1  O3   deloc     1.491  0.020  1.491
 DBX  S1  O2   deloc     1.467  0.020  1.467
 DBX  O4  C2   single    1.344  0.020  1.344
 DBX  C2  C6   aromatic  1.395  0.020  1.395
 DBX  C3  C5   aromatic  1.386  0.020  1.386
 DBX  C3  H3   single    0.930  0.020  1.080
 DBX  C6  C4   aromatic  1.383  0.020  1.383
 DBX  C4  C5   aromatic  1.393  0.020  1.393
 DBX  C4  H4   single    0.930  0.020  1.080
 DBX  O4  HO4  single    0.850  0.020  0.980
 DBX  C5  O5   single    1.354  0.020  1.354
 DBX  O5  HO5  single    0.850  0.020  0.980
 DBX  C6  H6   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
 DBX  C3   C1  C2  120.84  3.000
 DBX  C3   C1  S1  118.00  3.000
 DBX  C2   C1  S1  121.06  3.000
 DBX  O3   S1  O2  112.67  3.000
 DBX  O2   S1  O1  113.91  3.000
 DBX  O3   S1  O1  112.56  3.000
 DBX  O2   S1  C1  106.89  3.000
 DBX  O3   S1  C1  104.04  3.000
 DBX  O1   S1  C1  105.83  3.000
 DBX  C6   C2  O4  118.22  3.000
 DBX  C6   C2  C1  117.92  3.000
 DBX  O4   C2  C1  123.85  3.000
 DBX  H3   C3  C5  119.39  3.000
 DBX  H3   C3  C1  120.06  3.000
 DBX  C5   C3  C1  120.55  3.000
 DBX  H4   C4  C6  119.28  3.000
 DBX  H4   C4  C5  120.22  3.000
 DBX  C6   C4  C5  120.49  3.000
 DBX  HO4  O4  C2  107.80  3.000
 DBX  O5   C5  C4  122.85  3.000
 DBX  O5   C5  C3  118.20  3.000
 DBX  C4   C5  C3  118.95  3.000
 DBX  HO5  O5  C5  110.17  3.000
 DBX  H6   C6  C4  119.75  3.000
 DBX  H6   C6  C2  119.02  3.000
 DBX  C4   C6  C2  121.23  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
 DBX  CONST_01  C4  C6  C2  C1    0.00   0.0  0
 DBX  CONST_02  C4  C5  C3  C1    0.00   0.0  0
 DBX  CONST_03  C5  C3  C1  C2    0.00   0.0  0
 DBX  CONST_04  C5  C4  C6  C2    0.00   0.0  0
 DBX  CONST_05  C6  C2  C1  C3    0.00   0.0  0
 DBX  CONST_06  C6  C4  C5  C3    0.00   0.0  0
 DBX  CONST_07  O5  C5  C3  C1  180.00   0.0  0
 DBX  CONST_08  C6  C2  C1  S1  180.00   0.0  0
 DBX  CONST_09  C5  C3  C1  S1  180.00   0.0  0
 DBX  CONST_10  O4  C2  C1  C3  180.00   0.0  0
 DBX  CONST_11  O4  C2  C6  C4  180.00   0.0  0
 DBX  CONST_12  C6  C4  C5  O5  180.00   0.0  0
 DBX  CONST_13  H6  C6  C2  C1  180.00   0.0  0
 DBX  CONST_14  H3  C3  C1  C2  180.00   0.0  0
 DBX  CONST_15  H4  C4  C6  C2  180.00   0.0  0
 DBX  Var_01    C2  C1  S1  O1   95.01  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
 DBX  plan-1  C1  0.020
 DBX  plan-1  S1  0.020
 DBX  plan-1  C2  0.020
 DBX  plan-1  C3  0.020
 DBX  plan-1  C4  0.020
 DBX  plan-1  O4  0.020
 DBX  plan-1  C5  0.020
 DBX  plan-1  O5  0.020
 DBX  plan-1  C6  0.020
 DBX  plan-1  H3  0.020
 DBX  plan-1  H4  0.020
 DBX  plan-1  H6  0.020

