# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 23:27:20 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: cyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=CC(=O)C=C1
#
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
 PLQ  PLQ  cyclohexa-2,5-diene-1,4-dione  ligand  12  8  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PLQ
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
 PLQ  O5  O  O     0  -0.375  -2.6393  -0.0346   0.0302
 PLQ  C5  C  CR6   0   0.401  -1.4259  -0.0217   0.0286
 PLQ  C6  C  CR16  0  -0.313  -0.6713   1.2491   0.0461
 PLQ  C4  C  CR16  0  -0.312  -0.6445  -1.2763   0.0086
 PLQ  C3  C  CR16  0  -0.313   0.6885  -1.2621   0.0054
 PLQ  C2  C  CR6   0   0.401   1.4432   0.0088   0.0221
 PLQ  O2  O  O     0  -0.375   2.6566   0.0216   0.0194
 PLQ  C1  C  CR16  0  -0.312   0.6618   1.2632   0.0426
 PLQ  H6  H  HCR6  0   0.300  -1.2478   2.1655   0.0619
 PLQ  H4  H  HCR6  0   0.300  -1.2020  -2.2045  -0.0038
 PLQ  H3  H  HCR6  0   0.300   1.2654  -2.1783  -0.0101
 PLQ  H1  H  HCR6  0   0.300   1.2190   2.1917   0.0551

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
 PLQ  O5  C5  double  1.213  0.020  1.213
 PLQ  C5  C6  single  1.478  0.020  1.478
 PLQ  C5  C4  single  1.478  0.020  1.478
 PLQ  C6  C1  double  1.333  0.020  1.333
 PLQ  C6  H6  single  0.930  0.020  1.080
 PLQ  C4  C3  double  1.333  0.020  1.333
 PLQ  C4  H4  single  0.930  0.020  1.080
 PLQ  C3  C2  single  1.478  0.020  1.478
 PLQ  C3  H3  single  0.930  0.020  1.080
 PLQ  C2  O2  double  1.213  0.020  1.213
 PLQ  C2  C1  single  1.478  0.020  1.478
 PLQ  C1  H1  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
 PLQ  C4  C5  C6  117.39  3.000
 PLQ  C4  C5  O5  121.31  3.000
 PLQ  C6  C5  O5  121.31  3.000
 PLQ  H6  C6  C1  121.56  3.000
 PLQ  H6  C6  C5  117.13  3.000
 PLQ  C1  C6  C5  121.31  3.000
 PLQ  H4  C4  C3  121.59  3.000
 PLQ  H4  C4  C5  117.10  3.000
 PLQ  C3  C4  C5  121.31  3.000
 PLQ  H3  C3  C2  117.11  3.000
 PLQ  H3  C3  C4  121.58  3.000
 PLQ  C2  C3  C4  121.31  3.000
 PLQ  C1  C2  O2  121.31  3.000
 PLQ  C1  C2  C3  117.39  3.000
 PLQ  O2  C2  C3  121.30  3.000
 PLQ  H1  C1  C2  117.12  3.000
 PLQ  H1  C1  C6  121.57  3.000
 PLQ  C2  C1  C6  121.31  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
 PLQ  plan-1  O5  0.020
 PLQ  plan-1  C5  0.020
 PLQ  plan-1  C6  0.020
 PLQ  plan-1  C4  0.020
 PLQ  plan-1  C3  0.020
 PLQ  plan-1  C2  0.020
 PLQ  plan-1  O2  0.020
 PLQ  plan-1  C1  0.020
 PLQ  plan-1  H6  0.020
 PLQ  plan-1  H4  0.020
 PLQ  plan-1  H3  0.020
 PLQ  plan-1  H1  0.020

