# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:40:00 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: [(6R)-6-hydroperoxy-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OO[C@]1(O)C=CC(=O)C=C1CC(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
 HMQ  HMQ  '[(6R)-6-hydroperoxy-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid'  ligand  21  14  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HMQ
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
 HMQ  O5    O  O      0  -0.354  -2.3861   2.8849   0.0182
 HMQ  C5    C  C      0   0.326  -1.8045   1.8165   0.1109
 HMQ  C6    C  C1     0  -0.424  -0.4970   1.5880  -0.5031
 HMQ  C4    C  C1     0  -0.287  -2.3951   0.6914   0.8570
 HMQ  C3    C  C1     0  -0.197  -1.8274  -0.5093   0.8589
 HMQ  C2    C  CT     0   0.331  -0.5653  -0.8167   0.0984
 HMQ  O6    O  O2     0  -0.277  -0.8777  -1.6030  -1.0420
 HMQ  O7    O  OH1    0  -0.477  -1.4411  -2.8241  -0.6181
 HMQ  O2    O  OH1    0  -0.695   0.3654  -1.4336   0.9108
 HMQ  C1    C  C      0   0.166   0.1094   0.3964  -0.5124
 HMQ  C7    C  CH2    0  -0.695   1.4582   0.1789  -1.1018
 HMQ  C8    C  C      0   0.320   2.6183   0.2029  -0.0566
 HMQ  OD1   O  O      0  -0.385   2.5630   1.0596   0.8312
 HMQ  OD2   O  OC    -1  -0.635   3.5307  -0.6168  -0.2589
 HMQ  H6    H  H      0   0.263  -0.0258   2.4424  -0.9754
 HMQ  H4    H  H      0   0.284  -3.3146   0.8716   1.3998
 HMQ  H3    H  H      0   0.275  -2.2862  -1.3249   1.4078
 HMQ  H2    H  HOH1   0   0.439  -0.0619  -2.0733   1.4936
 HMQ  H71C  H  HCH2   0   0.266   1.4877  -0.7581  -1.6586
 HMQ  H72C  H  HCH2   0   0.258   1.6581   0.9746  -1.8248
 HMQ  H7L   H  HOH1   0   0.498  -0.6900  -3.4314  -0.6892

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
 HMQ  O5  C5    double  1.220  0.020  1.220
 HMQ  C5  C6    single  1.463  0.020  1.463
 HMQ  C5  C4    single  1.474  0.020  1.474
 HMQ  C6  C1    double  1.337  0.020  1.337
 HMQ  C4  C3    double  1.328  0.020  1.328
 HMQ  C3  C2    single  1.505  0.020  1.505
 HMQ  C2  O6    single  1.420  0.020  1.420
 HMQ  C2  O2    single  1.381  0.020  1.381
 HMQ  C2  C1    single  1.517  0.020  1.517
 HMQ  O6  O7    single  1.410  0.020  1.410
 HMQ  C1  C7    single  1.488  0.020  1.488
 HMQ  C7  C8    single  1.562  0.020  1.562
 HMQ  C8  OD1   deloc   1.235  0.020  1.235
 HMQ  C8  OD2   deloc   1.243  0.020  1.243
 HMQ  C6  H6    single  0.930  0.020  1.080
 HMQ  C4  H4    single  0.930  0.020  1.080
 HMQ  C3  H3    single  0.930  0.020  1.080
 HMQ  O2  H2    single  0.850  0.020  0.980
 HMQ  C7  H71C  single  0.970  0.020  1.090
 HMQ  C7  H72C  single  0.970  0.020  1.090
 HMQ  O7  H7L   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
 HMQ  C4    C5  C6    116.85  3.000
 HMQ  C4    C5  O5    121.07  3.000
 HMQ  C6    C5  O5    122.08  3.000
 HMQ  H6    C6  C1    120.15  3.000
 HMQ  H6    C6  C5    116.64  3.000
 HMQ  C1    C6  C5    123.20  3.000
 HMQ  H4    C4  C3    120.84  3.000
 HMQ  H4    C4  C5    117.84  3.000
 HMQ  C3    C4  C5    121.31  3.000
 HMQ  H3    C3  C2    117.17  3.000
 HMQ  H3    C3  C4    119.98  3.000
 HMQ  C2    C3  C4    122.84  3.000
 HMQ  C1    C2  O2    107.12  3.000
 HMQ  C1    C2  O6    102.56  3.000
 HMQ  O2    C2  O6    111.92  3.000
 HMQ  C1    C2  C3    114.41  3.000
 HMQ  O2    C2  C3    111.04  3.000
 HMQ  O6    C2  C3    109.54  3.000
 HMQ  O7    O6  C2    109.02  3.000
 HMQ  H7L   O7  O6    102.19  3.000
 HMQ  H2    O2  C2    110.67  3.000
 HMQ  C7    C1  C2    116.48  3.000
 HMQ  C7    C1  C6    122.96  3.000
 HMQ  C2    C1  C6    120.55  3.000
 HMQ  H72C  C7  H71C  106.42  3.000
 HMQ  H72C  C7  C8    107.19  3.000
 HMQ  H71C  C7  C8    109.56  3.000
 HMQ  H72C  C7  C1    108.74  3.000
 HMQ  H71C  C7  C1    110.63  3.000
 HMQ  C8    C7  C1    113.95  3.000
 HMQ  OD2   C8  OD1   127.39  3.000
 HMQ  OD2   C8  C7    115.22  3.000
 HMQ  OD1   C8  C7    117.29  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
 HMQ  Var_01  C2   C1  C6  C5    1.67  30.0  1
 HMQ  Var_02  C2   C3  C4  C5   -0.75  30.0  1
 HMQ  Var_03  C3   C4  C5  C6   -6.42  30.0  1
 HMQ  Var_04  C1   C6  C5  C4    5.95  30.0  1
 HMQ  Var_05  C8   C7  C1  C6   97.31  30.0  3
 HMQ  Var_06  OD1  C8  C7  C1  -41.00  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HMQ  chir_01  C2  C3  O2  C1  positiv

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
 HMQ  plan-1  O5   0.020
 HMQ  plan-1  C5   0.020
 HMQ  plan-1  C6   0.020
 HMQ  plan-1  C4   0.020
 HMQ  plan-2  C7   0.020
 HMQ  plan-2  C8   0.020
 HMQ  plan-2  OD1  0.020
 HMQ  plan-2  OD2  0.020

