# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:09:36 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=O)C(=CC1=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
 1WG  1WG  2,5-dihydroxycyclohexa-2,5-diene-1,4-dione  ligand  14  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WG
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
 1WG  O01  O  O     0  -0.388  -2.1138  -1.5886  0.0334
 1WG  C02  C  CR6   0   0.364  -1.1189  -0.8952  0.0256
 1WG  C03  C  CR6   0   0.304  -1.2639   0.6049  0.0199
 1WG  O04  O  OH1   0  -0.572  -2.5243   0.9912  0.0208
 1WG  C05  C  CR16  0  -0.502  -0.1885   1.4123  0.0143
 1WG  C06  C  CR6   0   0.363   1.1555   0.8714  0.0136
 1WG  O07  O  O     0  -0.388   2.1504   1.5648  0.0157
 1WG  C08  C  CR6   0   0.304   1.3004  -0.6289  0.0122
 1WG  O09  O  OH1   0  -0.572   2.5609  -1.0151  0.0038
 1WG  C10  C  CR16  0  -0.502   0.2249  -1.4361  0.0207
 1WG  H1   H  HOH1  0   0.493  -2.5929   1.9557  0.0136
 1WG  H2   H  HCR6  0   0.301  -0.2872   2.4914  0.0111
 1WG  H3   H  HOH1  0   0.493   2.6297  -1.9796  0.0066
 1WG  H4   H  HCR6  0   0.301   0.3235  -2.5154  0.0241

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
 1WG  O01  C02  double  1.213  0.020  1.213
 1WG  O04  C03  single  1.318  0.020  1.318
 1WG  C02  C03  single  1.507  0.020  1.507
 1WG  C02  C10  single  1.449  0.020  1.449
 1WG  C03  C05  double  1.345  0.020  1.345
 1WG  C10  C08  double  1.345  0.020  1.345
 1WG  C05  C06  single  1.449  0.020  1.449
 1WG  C08  C06  single  1.507  0.020  1.507
 1WG  C08  O09  single  1.318  0.020  1.318
 1WG  C06  O07  double  1.213  0.020  1.213
 1WG  O04  H1   single  0.850  0.020  0.980
 1WG  C05  H2   single  0.930  0.020  1.080
 1WG  O09  H3   single  0.850  0.020  0.980
 1WG  C10  H4   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
 1WG  C10  C02  C03  117.45  3.000
 1WG  C10  C02  O01  123.20  3.000
 1WG  C03  C02  O01  119.35  3.000
 1WG  C05  C03  O04  126.06  3.000
 1WG  C05  C03  C02  121.37  3.000
 1WG  O04  C03  C02  112.56  3.000
 1WG  H1   O04  C03  111.10  3.000
 1WG  H2   C05  C06  117.15  3.000
 1WG  H2   C05  C03  121.67  3.000
 1WG  C06  C05  C03  121.18  3.000
 1WG  C08  C06  O07  119.35  3.000
 1WG  O07  C06  C05  123.20  3.000
 1WG  C08  C06  C05  117.44  3.000
 1WG  C10  C08  O09  126.08  3.000
 1WG  O09  C08  C06  112.55  3.000
 1WG  C10  C08  C06  121.37  3.000
 1WG  H3   O09  C08  111.12  3.000
 1WG  H4   C10  C08  121.67  3.000
 1WG  H4   C10  C02  117.15  3.000
 1WG  C08  C10  C02  121.18  3.000

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
 1WG  plan-1  O01  0.020
 1WG  plan-1  C02  0.020
 1WG  plan-1  C03  0.020
 1WG  plan-1  O04  0.020
 1WG  plan-1  C05  0.020
 1WG  plan-1  C06  0.020
 1WG  plan-1  O07  0.020
 1WG  plan-1  C08  0.020
 1WG  plan-1  O09  0.020
 1WG  plan-1  C10  0.020
 1WG  plan-1  H2   0.020
 1WG  plan-1  H4   0.020

