# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:47:07 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  16  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 OK
;

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   0.133   3.6508   0.2683  -0.0014
 2VS  OA4  O  O     0  -0.412   4.7408  -0.2655  -0.0085
 2VS  CA5  C  C1    0  -0.341   2.3824  -0.4404  -0.0015
 2VS  CA4  C  C1    0  -0.184   1.2312   0.2589   0.0062
 2VS  CA3  C  C1    0  -0.332  -0.0677  -0.3503   0.0075
 2VS  CA2  C  C     0   0.206  -1.2225   0.3434   0.0187
 2VS  OA3  O  OH1   0  -0.596  -1.2405   1.6761   0.0238
 2VS  CA1  C  C     0   0.515  -2.5225  -0.3985   0.0255
 2VS  OA2  O  OH1   0  -0.606  -3.5447   0.4401   0.0396
 2VS  OA1  O  O     0  -0.411  -2.6143  -1.5977   0.0191
 2VS  H1   H  H     0   0.192   3.5599   1.3701   0.0060
 2VS  H4   H  H     0   0.273   2.3901  -1.5251  -0.0078
 2VS  H5   H  H     0   0.283   1.2896   1.3435   0.0122
 2VS  H6   H  H     0   0.288  -0.1270  -1.4300   0.0003
 2VS  H7   H  HOH1  0   0.490  -2.1410   2.0245   0.0332
 2VS  H8   H  HOH1  0   0.503  -4.3909  -0.0336   0.0452

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  1.214  0.020  1.214
 2VS  CA6  CA5  single  1.453  0.020  1.453
 2VS  CA5  CA4  double  1.347  0.020  1.347
 2VS  CA4  CA3  single  1.435  0.020  1.435
 2VS  CA3  CA2  double  1.347  0.020  1.347
 2VS  OA3  CA2  single  1.333  0.020  1.333
 2VS  CA2  CA1  single  1.497  0.020  1.497
 2VS  CA1  OA1  double  1.203  0.020  1.203
 2VS  CA1  OA2  single  1.322  0.020  1.322
 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
 2VS  OA2  H8   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  114.48  3.000
 2VS  H1   CA6  OA4  120.80  3.000
 2VS  CA5  CA6  OA4  124.72  3.000
 2VS  H4   CA5  CA4  121.69  3.000
 2VS  H4   CA5  CA6  118.78  3.000
 2VS  CA4  CA5  CA6  119.53  3.000
 2VS  H5   CA4  CA3  118.21  3.000
 2VS  H5   CA4  CA5  118.19  3.000
 2VS  CA3  CA4  CA5  123.59  3.000
 2VS  H6   CA3  CA2  117.85  3.000
 2VS  H6   CA3  CA4  118.27  3.000
 2VS  CA2  CA3  CA4  123.88  3.000
 2VS  CA1  CA2  OA3  118.93  3.000
 2VS  CA1  CA2  CA3  119.30  3.000
 2VS  OA3  CA2  CA3  121.77  3.000
 2VS  H7   OA3  CA2  111.93  3.000
 2VS  OA1  CA1  OA2  124.99  3.000
 2VS  OA2  CA1  CA2  110.93  3.000
 2VS  OA1  CA1  CA2  124.09  3.000
 2VS  H8   OA2  CA1  111.39  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  CONST_01  H8   OA2  CA1  CA2   180.00   0.0  0
 2VS  Var_01    CA3  CA4  CA5  CA6  -179.96   0.0  2
 2VS  Var_02    OA3  CA2  CA3  CA4     0.30   0.0  2
 2VS  Var_03    CA4  CA5  CA6  OA4  -179.97  30.0  2
 2VS  Var_04    CA2  CA3  CA4  CA5   179.82  30.0  2
 2VS  Var_05    OA1  CA1  CA2  CA3    -0.14  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-1  H8   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

