# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:53:44 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC\C=C\C=C(/O)C(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
 6OA  6OA  '(2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid'  ligand  18  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_6OA
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
 6OA  O3  O  OH1   0  -0.673   4.4887   0.3103  -0.6500
 6OA  C5  C  CH2   0  -0.203   3.6573  -0.2490   0.3468
 6OA  C4  C  C1    0  -0.245   2.3077   0.3778   0.2564
 6OA  C3  C  C1    0  -0.216   1.1693  -0.3163   0.1447
 6OA  C2  C  C1    0  -0.319  -0.1290   0.3156   0.1086
 6OA  C1  C  C     0   0.169  -1.2970  -0.3366  -0.0120
 6OA  O2  O  OH1   0  -0.618  -1.3445  -1.6784  -0.1086
 6OA  C   C  C     0   0.503  -2.5682   0.4344  -0.0359
 6OA  O1  O  O     0  -0.428  -2.6439   1.6350   0.0447
 6OA  O   O  OH1   0  -0.613  -3.6158  -0.3706  -0.1578
 6OA  H5  H  HOH1  0   0.456   5.3968   0.0652  -0.4506
 6OA  H4  H  H     0   0.253   2.2722   1.4626   0.3174
 6OA  H3  H  H     0   0.258   1.2184  -1.3986   0.0804
 6OA  H2  H  H     0   0.275  -0.1650   1.3947   0.1834
 6OA  H1  H  HOH1  0   0.480  -2.2497  -1.9920  -0.2162
 6OA  H   H  HOH1  0   0.497  -4.4427   0.1346  -0.1700
 6OA  H6  H  HCH2  0   0.207   3.5677  -1.3380   0.2441
 6OA  H7  H  HCH2  0   0.215   4.0649  -0.0583   1.3489

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
 6OA  O3  C5  single  1.413  0.020  1.413
 6OA  C5  C4  single  1.491  0.020  1.491
 6OA  C4  C3  double  1.338  0.020  1.338
 6OA  C3  C2  single  1.444  0.020  1.444
 6OA  C2  C1  double  1.343  0.020  1.343
 6OA  O2  C1  single  1.346  0.020  1.346
 6OA  C1  C   single  1.487  0.020  1.487
 6OA  C   O1  double  1.206  0.020  1.206
 6OA  C   O   single  1.327  0.020  1.327
 6OA  O3  H5  single  0.850  0.020  0.980
 6OA  C4  H4  single  0.930  0.020  1.080
 6OA  C3  H3  single  0.930  0.020  1.080
 6OA  C2  H2  single  0.930  0.020  1.080
 6OA  O2  H1  single  0.850  0.020  0.980
 6OA  O   H   single  0.850  0.020  0.980
 6OA  C5  H6  single  0.970  0.020  1.090
 6OA  C5  H7  single  0.970  0.020  1.090

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
 6OA  H5  O3  C5  107.97  3.000
 6OA  H7  C5  H6  106.73  3.000
 6OA  H7  C5  C4  108.56  3.000
 6OA  H6  C5  C4  109.73  3.000
 6OA  H7  C5  O3  110.88  3.000
 6OA  H6  C5  O3  112.00  3.000
 6OA  C4  C5  O3  108.87  3.000
 6OA  H4  C4  C3  119.64  3.000
 6OA  H4  C4  C5  116.47  3.000
 6OA  C3  C4  C5  123.86  3.000
 6OA  H3  C3  C2  118.39  3.000
 6OA  H3  C3  C4  118.93  3.000
 6OA  C2  C3  C4  122.68  3.000
 6OA  H2  C2  C1  117.48  3.000
 6OA  H2  C2  C3  117.67  3.000
 6OA  C1  C2  C3  124.85  3.000
 6OA  C   C1  O2  119.05  3.000
 6OA  C   C1  C2  119.54  3.000
 6OA  O2  C1  C2  121.40  3.000
 6OA  H1  O2  C1  111.43  3.000
 6OA  O   C   O1  124.11  3.000
 6OA  O   C   C1  111.21  3.000
 6OA  O1  C   C1  124.68  3.000
 6OA  H   O   C   111.01  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
 6OA  CONST_01  H   O   C   C1  180.00   0.0  0
 6OA  Var_01    C2  C3  C4  C5  177.65   0.0  2
 6OA  Var_02    O2  C1  C2  C3    0.16   0.0  2
 6OA  Var_03    C3  C4  C5  O3  126.44  30.0  3
 6OA  Var_04    C1  C2  C3  C4  179.49  30.0  2
 6OA  Var_05    O1  C   C1  C2    0.10  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
 6OA  plan-1  C1  0.020
 6OA  plan-1  C   0.020
 6OA  plan-1  O1  0.020
 6OA  plan-1  O   0.020
 6OA  plan-1  H   0.020
 6OA  plan-2  C5  0.020
 6OA  plan-2  C4  0.020
 6OA  plan-2  C3  0.020
 6OA  plan-2  C2  0.020
 6OA  plan-2  H4  0.020
 6OA  plan-2  H3  0.020
 6OA  plan-3  C3  0.020
 6OA  plan-3  C2  0.020
 6OA  plan-3  C1  0.020
 6OA  plan-3  O2  0.020
 6OA  plan-3  C   0.020
 6OA  plan-3  H2  0.020

