# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 02:38:32 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1(O)C=C(C=CC1=O)[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
 XXG  XXG  '3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid'  ligand  18  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XXG
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
 XXG  O7    O  O      0  -0.416  -3.5343   0.9294  -0.0217
 XXG  C1    C  C      0   0.383  -2.3353   0.7233  -0.0248
 XXG  C2    C  CT     0   0.315  -1.8582  -0.7450  -0.0092
 XXG  O13   O  OH1    0  -0.650  -2.2866  -1.3573  -1.1858
 XXG  O8    O  OH1    0  -0.651  -2.3436  -1.3598   1.1418
 XXG  C3    C  C1     0  -0.234  -0.3673  -0.9173   0.0244
 XXG  C6    C  C1     0  -0.357  -1.3448   1.7858  -0.0490
 XXG  C5    C  C1     0  -0.180  -0.0357   1.4950  -0.0319
 XXG  C4    C  C      0  -0.203   0.4590   0.1240   0.0109
 XXG  S9    S  S      0   1.424   2.2359  -0.0791   0.0437
 XXG  O12   O  OS     0  -0.735   2.4813  -1.5254   0.1329
 XXG  O10   O  OS    -1  -0.747   2.6876   0.5286  -1.2181
 XXG  O11   O  OS     0  -0.746   2.6564   0.6737   1.2365
 XXG  HO13  H  HOH1   0   0.459  -3.2179  -1.1495  -1.3442
 XXG  HO8   H  HOH1   0   0.459  -3.2746  -1.1304   1.2692
 XXG  H5    H  H      0   0.295   0.6850   2.3029  -0.0461
 XXG  H3    H  H      0   0.300   0.0027  -1.9357   0.0562
 XXG  H6    H  H      0   0.285  -1.6937   2.8102  -0.0749

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
 XXG  O7   C1    double  1.217  0.020  1.217
 XXG  C1   C6    single  1.453  0.020  1.453
 XXG  C1   C2    single  1.544  0.020  1.544
 XXG  C2   O13   single  1.394  0.020  1.394
 XXG  O13  HO13  single  0.850  0.020  0.980
 XXG  O8   C2    single  1.392  0.020  1.392
 XXG  O8   HO8   single  0.850  0.020  0.980
 XXG  C3   C2    single  1.501  0.020  1.501
 XXG  C3   C4    double  1.329  0.020  1.329
 XXG  C5   C6    double  1.341  0.020  1.341
 XXG  C5   H5    single  0.930  0.020  1.080
 XXG  C4   C5    single  1.458  0.020  1.458
 XXG  S9   C4    single  1.789  0.020  1.789
 XXG  S9   O10   deloc   1.472  0.020  1.472
 XXG  O12  S9    deloc   1.470  0.020  1.470
 XXG  O11  S9    deloc   1.472  0.020  1.472
 XXG  C3   H3    single  0.930  0.020  1.080
 XXG  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
 XXG  C6    C1   C2   119.01  3.000
 XXG  C2    C1   O7   117.75  3.000
 XXG  C6    C1   O7   123.23  3.000
 XXG  C3    C2   O8   106.08  3.000
 XXG  C3    C2   O13  105.88  3.000
 XXG  O8    C2   O13  113.38  3.000
 XXG  C3    C2   C1   114.60  3.000
 XXG  O8    C2   C1   108.70  3.000
 XXG  O13   C2   C1   108.32  3.000
 XXG  HO13  O13  C2   109.86  3.000
 XXG  HO8   O8   C2   109.86  3.000
 XXG  H3    C3   C4   121.60  3.000
 XXG  H3    C3   C2   116.58  3.000
 XXG  C4    C3   C2   121.81  3.000
 XXG  H6    C6   C5   121.34  3.000
 XXG  H6    C6   C1   118.22  3.000
 XXG  C5    C6   C1   120.44  3.000
 XXG  H5    C5   C4   118.43  3.000
 XXG  C4    C5   C6   122.37  3.000
 XXG  H5    C5   C6   119.19  3.000
 XXG  S9    C4   C5   116.38  3.000
 XXG  S9    C4   C3   121.89  3.000
 XXG  C5    C4   C3   121.73  3.000
 XXG  O11   S9   O10  113.33  3.000
 XXG  O11   S9   O12  113.98  3.000
 XXG  O10   S9   O12  114.03  3.000
 XXG  O11   S9   C4   103.92  3.000
 XXG  O12   S9   C4   106.18  3.000
 XXG  O10   S9   C4   104.02  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
 XXG  Var_01  C4   C5  C6  C1    0.00  30.0  1
 XXG  Var_02  C4   C3  C2  C1   -1.43  30.0  1
 XXG  Var_03  C5   C6  C1  C2   -1.28  30.0  1
 XXG  Var_04  C5   C4  C3  C2    0.25  30.0  1
 XXG  Var_05  C6   C1  C2  C3    1.92  30.0  1
 XXG  Var_06  C6   C5  C4  C3    0.56  30.0  1
 XXG  Var_07  O10  S9  C4  C3  118.65  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
 XXG  plan-1  O7  0.020
 XXG  plan-1  C1  0.020
 XXG  plan-1  C2  0.020
 XXG  plan-1  C6  0.020

