# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 19:36:40 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2Z,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
 2VS  2VS  '(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid'  ligand  15  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2VS
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
 2VS  CA6  C  C1     0   0.123   3.6732   0.2960  0.0427
 2VS  OA4  O  O      0  -0.438   4.7868  -0.1978  0.0384
 2VS  CA5  C  C1     0  -0.366   2.4312  -0.4388  0.0284
 2VS  CA4  C  C1     0  -0.174   1.2573   0.2353  0.0349
 2VS  CA3  C  C1     0  -0.390  -0.0359  -0.3667  0.0230
 2VS  CA2  C  C      0   0.183  -1.1922   0.3351  0.0316
 2VS  OA3  O  OH1    0  -0.602  -1.2446   1.6575  0.0526
 2VS  CA1  C  C      0   0.402  -2.5824  -0.3050  0.0189
 2VS  OA2  O  OC    -1  -0.605  -3.4927   0.5546  0.0300
 2VS  OA1  O  O      0  -0.550  -2.6724  -1.5351  0.0001
 2VS  H1   H  H      0   0.177   3.5492   1.3960  0.0585
 2VS  H4   H  H      0   0.255   2.4620  -1.5233  0.0132
 2VS  H5   H  H      0   0.267   1.3056   1.3217  0.0505
 2VS  H6   H  H      0   0.257  -0.1117  -1.4457  0.0066
 2VS  H7   H  HOH1   0   0.459  -2.2147   1.8351  0.0543

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
 2VS  OA4  CA6  double  1.218  0.020  1.218
 2VS  CA6  CA5  single  1.443  0.020  1.443
 2VS  CA5  CA4  double  1.354  0.020  1.354
 2VS  CA4  CA3  single  1.426  0.020  1.426
 2VS  CA3  CA2  double  1.353  0.020  1.353
 2VS  OA3  CA2  single  1.324  0.020  1.324
 2VS  CA2  CA1  single  1.531  0.020  1.531
 2VS  CA1  OA1  deloc   1.233  0.020  1.233
 2VS  CA1  OA2  deloc   1.252  0.020  1.252
 2VS  CA6  H1   single  0.930  0.020  1.080
 2VS  CA5  H4   single  0.930  0.020  1.080
 2VS  CA4  H5   single  0.930  0.020  1.080
 2VS  CA3  H6   single  0.930  0.020  1.080
 2VS  OA3  H7   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
 2VS  H1   CA6  CA5  114.18  3.000
 2VS  H1   CA6  OA4  120.35  3.000
 2VS  CA5  CA6  OA4  125.47  3.000
 2VS  H4   CA5  CA4  121.49  3.000
 2VS  H4   CA5  CA6  118.99  3.000
 2VS  CA4  CA5  CA6  119.52  3.000
 2VS  H5   CA4  CA3  117.51  3.000
 2VS  H5   CA4  CA5  117.32  3.000
 2VS  CA3  CA4  CA5  125.17  3.000
 2VS  H6   CA3  CA2  117.24  3.000
 2VS  H6   CA3  CA4  118.98  3.000
 2VS  CA2  CA3  CA4  123.78  3.000
 2VS  CA1  CA2  OA3  112.46  3.000
 2VS  CA1  CA2  CA3  124.02  3.000
 2VS  OA3  CA2  CA3  123.52  3.000
 2VS  H7   OA3  CA2  102.64  3.000
 2VS  OA1  CA1  OA2  129.18  3.000
 2VS  OA2  CA1  CA2  111.91  3.000
 2VS  OA1  CA1  CA2  118.91  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
 2VS  Var_01  CA3  CA4  CA5  CA6  -179.97   0.0  2
 2VS  Var_02  OA3  CA2  CA3  CA4    -0.03   0.0  2
 2VS  Var_03  CA4  CA5  CA6  OA4  -179.98  30.0  2
 2VS  Var_04  CA2  CA3  CA4  CA5   179.91  30.0  2
 2VS  Var_05  OA1  CA1  CA2  CA3     0.03  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
 2VS  plan-1  CA2  0.020
 2VS  plan-1  CA1  0.020
 2VS  plan-1  OA2  0.020
 2VS  plan-1  OA1  0.020
 2VS  plan-2  CA6  0.020
 2VS  plan-2  OA4  0.020
 2VS  plan-2  CA5  0.020
 2VS  plan-2  H1   0.020
 2VS  plan-3  CA6  0.020
 2VS  plan-3  CA5  0.020
 2VS  plan-3  CA4  0.020
 2VS  plan-3  CA3  0.020
 2VS  plan-3  H4   0.020
 2VS  plan-3  H5   0.020
 2VS  plan-4  CA4  0.020
 2VS  plan-4  CA3  0.020
 2VS  plan-4  CA2  0.020
 2VS  plan-4  OA3  0.020
 2VS  plan-4  CA1  0.020
 2VS  plan-4  H6   0.020

