# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:09:20 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(\O)=C/C=C/C=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
 6OH  6OH  '(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid'  ligand  16  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6OH
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
 6OH  CA6  C  C1    0   0.133  -3.3347  -0.3295  -0.0786
 6OH  OA4  O  O     0  -0.414  -4.5045  -0.0041  -0.0708
 6OH  CA5  C  C1    0  -0.340  -2.2178   0.5950   0.0002
 6OH  CA4  C  C1    0  -0.215  -0.9578   0.1158  -0.0201
 6OH  CA3  C  C1    0  -0.323   0.1898   0.9745   0.0510
 6OH  CA2  C  C     0   0.249   1.4963   0.6356   0.0239
 6OH  OA3  O  OH1   0  -0.601   2.4056   1.6136   0.0875
 6OH  CA1  C  C     0   0.502   2.0064  -0.7684  -0.0810
 6OH  OA2  O  OH1   0  -0.605   3.3282  -0.7758  -0.1455
 6OH  OA1  O  O     0  -0.411   1.3209  -1.7562  -0.1025
 6OH  H1   H  H     0   0.191  -3.0447  -1.3938  -0.1498
 6OH  H2   H  H     0   0.271  -2.4237   1.6578   0.0734
 6OH  H4   H  H     0   0.290  -0.8156  -0.9545  -0.0934
 6OH  H6   H  H     0   0.281  -0.0132   2.0382   0.1288
 6OH  H9   H  HOH1  0   0.487   3.3062   1.2660   0.0727
 6OH  H10  H  HOH1  0   0.504   3.6717  -1.6805  -0.2086

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
 6OH  CA6  OA4  double  1.214  0.020  1.214
 6OH  CA6  CA5  single  1.452  0.020  1.452
 6OH  CA5  CA4  double  1.348  0.020  1.348
 6OH  CA4  CA3  single  1.435  0.020  1.435
 6OH  OA1  CA1  double  1.203  0.020  1.203
 6OH  CA3  CA2  double  1.350  0.020  1.350
 6OH  CA1  CA2  single  1.497  0.020  1.497
 6OH  CA1  OA2  single  1.323  0.020  1.323
 6OH  CA2  OA3  single  1.337  0.020  1.337
 6OH  CA6  H1   single  0.930  0.020  1.080
 6OH  CA5  H2   single  0.930  0.020  1.080
 6OH  CA4  H4   single  0.930  0.020  1.080
 6OH  CA3  H6   single  0.930  0.020  1.080
 6OH  OA3  H9   single  0.850  0.020  0.980
 6OH  OA2  H10  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
 6OH  H1   CA6  CA5  114.50  3.000
 6OH  H1   CA6  OA4  120.74  3.000
 6OH  CA5  CA6  OA4  124.76  3.000
 6OH  H2   CA5  CA4  121.77  3.000
 6OH  H2   CA5  CA6  118.77  3.000
 6OH  CA4  CA5  CA6  119.46  3.000
 6OH  H4   CA4  CA3  119.34  3.000
 6OH  H4   CA4  CA5  118.38  3.000
 6OH  CA3  CA4  CA5  122.27  3.000
 6OH  H6   CA3  CA2  115.36  3.000
 6OH  H6   CA3  CA4  116.12  3.000
 6OH  CA2  CA3  CA4  128.52  3.000
 6OH  CA1  CA2  OA3  117.23  3.000
 6OH  OA3  CA2  CA3  118.27  3.000
 6OH  CA1  CA2  CA3  124.50  3.000
 6OH  H9   OA3  CA2  111.74  3.000
 6OH  OA1  CA1  OA2  124.33  3.000
 6OH  OA2  CA1  CA2  110.41  3.000
 6OH  OA1  CA1  CA2  125.25  3.000
 6OH  H10  OA2  CA1  111.23  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
 6OH  CONST_01  H10  OA2  CA1  CA2   180.00   0.0  0
 6OH  Var_01    CA3  CA4  CA5  CA6   179.84   0.0  2
 6OH  Var_02    CA1  CA2  CA3  CA4    -0.46   0.0  2
 6OH  Var_03    CA4  CA5  CA6  OA4  -179.86  30.0  2
 6OH  Var_04    CA2  CA3  CA4  CA5  -179.08  30.0  2
 6OH  Var_05    OA1  CA1  CA2  CA3    -2.96  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
 6OH  plan-1  CA2  0.020
 6OH  plan-1  CA1  0.020
 6OH  plan-1  OA2  0.020
 6OH  plan-1  OA1  0.020
 6OH  plan-1  H10  0.020
 6OH  plan-2  CA6  0.020
 6OH  plan-2  OA4  0.020
 6OH  plan-2  CA5  0.020
 6OH  plan-2  H1   0.020
 6OH  plan-3  CA6  0.020
 6OH  plan-3  CA5  0.020
 6OH  plan-3  CA4  0.020
 6OH  plan-3  CA3  0.020
 6OH  plan-3  H2   0.020
 6OH  plan-3  H4   0.020
 6OH  plan-4  CA4  0.020
 6OH  plan-4  CA3  0.020
 6OH  plan-4  CA2  0.020
 6OH  plan-4  OA3  0.020
 6OH  plan-4  CA1  0.020
 6OH  plan-4  H6   0.020

