# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:42:09 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  15  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 PERFECT
;

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   0.122  -3.3375  -0.3745  -0.0497
 6OH  OA4  O  O      0  -0.443  -4.5306  -0.1244  -0.0354
 6OH  CA5  C  C1     0  -0.366  -2.2751   0.5963   0.0301
 6OH  CA4  C  C1     0  -0.207  -0.9868   0.1764   0.0024
 6OH  CA3  C  C1     0  -0.382   0.1391   1.0490   0.0731
 6OH  CA2  C  C      0   0.215   1.4418   0.6734   0.0493
 6OH  OA3  O  OH1    0  -0.608   2.3947   1.5921   0.1189
 6OH  CA1  C  C      0   0.401   2.0418  -0.7396  -0.0534
 6OH  OA2  O  OC    -1  -0.600   3.2931  -0.7053  -0.0398
 6OH  OA1  O  O      0  -0.543   1.3021  -1.7229  -0.1363
 6OH  H1   H  H      0   0.174  -2.9876  -1.4218  -0.1297
 6OH  H2   H  H      0   0.252  -2.5299   1.6482   0.1119
 6OH  H4   H  H      0   0.278  -0.7942  -0.8869  -0.0801
 6OH  H6   H  H      0   0.250  -0.0655   2.1131   0.1527
 6OH  H9   H  HOH1   0   0.459   3.2192   1.0489   0.0837

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  1.219  0.020  1.219
 6OH  CA6  CA5  single  1.441  0.020  1.441
 6OH  CA5  CA4  double  1.355  0.020  1.355
 6OH  CA4  CA3  single  1.426  0.020  1.426
 6OH  OA1  CA1  deloc   1.233  0.020  1.233
 6OH  CA3  CA2  double  1.356  0.020  1.356
 6OH  CA1  CA2  single  1.539  0.020  1.539
 6OH  CA1  OA2  deloc   1.252  0.020  1.252
 6OH  CA2  OA3  single  1.326  0.020  1.326
 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

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  114.09  3.000
 6OH  H1   CA6  OA4  120.28  3.000
 6OH  CA5  CA6  OA4  125.63  3.000
 6OH  H2   CA5  CA4  121.66  3.000
 6OH  H2   CA5  CA6  118.94  3.000
 6OH  CA4  CA5  CA6  119.40  3.000
 6OH  H4   CA4  CA3  117.63  3.000
 6OH  H4   CA4  CA5  118.32  3.000
 6OH  CA3  CA4  CA5  124.05  3.000
 6OH  H6   CA3  CA2  116.97  3.000
 6OH  H6   CA3  CA4  117.02  3.000
 6OH  CA2  CA3  CA4  126.02  3.000
 6OH  CA1  CA2  OA3  111.08  3.000
 6OH  OA3  CA2  CA3  119.85  3.000
 6OH  CA1  CA2  CA3  129.07  3.000
 6OH  H9   OA3  CA2  102.54  3.000
 6OH  OA1  CA1  OA2  128.47  3.000
 6OH  OA2  CA1  CA2  111.35  3.000
 6OH  OA1  CA1  CA2  120.18  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  Var_01  CA3  CA4  CA5  CA6   179.92   0.0  2
 6OH  Var_02  CA1  CA2  CA3  CA4    -0.14   0.0  2
 6OH  Var_03  CA4  CA5  CA6  OA4  -179.97  30.0  2
 6OH  Var_04  CA2  CA3  CA4  CA5   179.98  30.0  2
 6OH  Var_05  OA1  CA1  CA2  CA3     0.42  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-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

