# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 15:46:37 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 4-hydroxy-2-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC(=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
 VGX  VGX  '4-hydroxy-2-oxobutanoic acid'  ligand  14  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VGX
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
 VGX  C01  C  CH2   0  -0.133   2.2220  -0.3465  -0.0073
 VGX  C02  C  CH2   0  -0.591   0.9267   0.4411  -0.0019
 VGX  C03  C  C     0   0.286  -0.2891  -0.4262  -0.0144
 VGX  C04  C  C     0   0.487  -1.6348   0.3191  -0.0325
 VGX  O05  O  OH1   0  -0.570  -2.6495  -0.5151  -0.0415
 VGX  O06  O  O     0  -0.404  -1.7081   1.5186  -0.0371
 VGX  O07  O  O     0  -0.345  -0.2779  -1.6284  -0.0095
 VGX  O1   O  OH1   0  -0.671   3.2800   0.5849   0.0028
 VGX  H1   H  HCH2  0   0.206   2.2575  -1.0058   0.8677
 VGX  H2   H  HCH2  0   0.206   2.2595  -0.9891  -0.8947
 VGX  H3   H  HCH2  0   0.289   0.8744   1.0910   0.8787
 VGX  H4   H  HCH2  0   0.288   0.8809   1.1148  -0.8640
 VGX  H5   H  HOH1  0   0.494  -3.4885  -0.0283  -0.0502
 VGX  H6   H  HOH1  0   0.457   4.1075   0.0956  -0.0002

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
 VGX  C01  C02  single  1.516  0.020  1.516
 VGX  O06  C04  double  1.202  0.020  1.202
 VGX  C02  C03  single  1.494  0.020  1.494
 VGX  C04  C03  single  1.538  0.020  1.538
 VGX  C04  O05  single  1.314  0.020  1.314
 VGX  C03  O07  double  1.202  0.020  1.202
 VGX  C01  O1   single  1.410  0.020  1.410
 VGX  C01  H1   single  0.970  0.020  1.090
 VGX  C01  H2   single  0.970  0.020  1.090
 VGX  C02  H3   single  0.970  0.020  1.090
 VGX  C02  H4   single  0.970  0.020  1.090
 VGX  O05  H5   single  0.850  0.020  0.980
 VGX  O1   H6   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
 VGX  H2   C01  H1   107.01  3.000
 VGX  H2   C01  O1   111.56  3.000
 VGX  H1   C01  O1   111.55  3.000
 VGX  H2   C01  C02  109.68  3.000
 VGX  H1   C01  C02  109.72  3.000
 VGX  O1   C01  C02  107.34  3.000
 VGX  H4   C02  H3   105.41  3.000
 VGX  H4   C02  C03  108.46  3.000
 VGX  H3   C02  C03  108.20  3.000
 VGX  H4   C02  C01  110.64  3.000
 VGX  H3   C02  C01  110.60  3.000
 VGX  C03  C02  C01  113.19  3.000
 VGX  O07  C03  C04  119.52  3.000
 VGX  O07  C03  C02  124.96  3.000
 VGX  C04  C03  C02  115.52  3.000
 VGX  O06  C04  O05  125.92  3.000
 VGX  O05  C04  C03  111.60  3.000
 VGX  O06  C04  C03  122.48  3.000
 VGX  H5   O05  C04  110.45  3.000
 VGX  H6   O1   C01  108.04  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
 VGX  CONST_01  H5   O05  C04  C03   180.00   0.0  0
 VGX  Var_01    C04  C03  C02  C01  -179.05  30.0  3
 VGX  Var_02    O06  C04  C03  C02     0.04  30.0  3
 VGX  Var_03    O1   C01  C02  C03   179.89  30.0  3

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
 VGX  plan-1  C02  0.020
 VGX  plan-1  C03  0.020
 VGX  plan-1  C04  0.020
 VGX  plan-1  O07  0.020
 VGX  plan-2  C03  0.020
 VGX  plan-2  C04  0.020
 VGX  plan-2  O05  0.020
 VGX  plan-2  O06  0.020
 VGX  plan-2  H5   0.020

