# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:44:04 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  13  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  -0.132   2.2363  -0.3378  -0.0224
 VGX  C02  C  CH2    0  -0.580   0.9377   0.4411  -0.0096
 VGX  C03  C  C      0   0.229  -0.2888  -0.4283   0.0261
 VGX  C04  C  C      0   0.349  -1.6727   0.2862   0.0106
 VGX  O05  O  OC    -1  -0.583  -2.6594  -0.4605  -0.0331
 VGX  O06  O  O      0  -0.578  -1.6331   1.5277   0.0441
 VGX  O07  O  O      0  -0.398  -0.2196  -1.6355   0.0660
 VGX  O1   O  OH1    0  -0.676   3.3000   0.5914  -0.0608
 VGX  H1   H  HCH2   0   0.195   2.2959  -0.9750   0.8683
 VGX  H2   H  HCH2   0   0.196   2.2598  -1.0064  -0.8914
 VGX  H3   H  HCH2   0   0.263   0.9034   1.1177   0.8503
 VGX  H4   H  HCH2   0   0.262   0.8713   1.0917  -0.8877
 VGX  H6   H  HOH1   0   0.452   4.1249   0.0983  -0.0769

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  1.514  0.020  1.514
 VGX  O06  C04  deloc   1.243  0.020  1.243
 VGX  C02  C03  single  1.504  0.020  1.504
 VGX  C04  C03  single  1.557  0.020  1.557
 VGX  C04  O05  deloc   1.238  0.020  1.238
 VGX  C03  O07  double  1.210  0.020  1.210
 VGX  C01  O1   single  1.413  0.020  1.413
 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  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   106.74  3.000
 VGX  H2   C01  O1   111.30  3.000
 VGX  H1   C01  O1   111.30  3.000
 VGX  H2   C01  C02  109.79  3.000
 VGX  H1   C01  C02  109.79  3.000
 VGX  O1   C01  C02  107.91  3.000
 VGX  H4   C02  H3   105.12  3.000
 VGX  H4   C02  C03  108.25  3.000
 VGX  H3   C02  C03  108.25  3.000
 VGX  H4   C02  C01  110.54  3.000
 VGX  H3   C02  C01  110.57  3.000
 VGX  C03  C02  C01  113.72  3.000
 VGX  O07  C03  C04  120.59  3.000
 VGX  O07  C03  C02  122.07  3.000
 VGX  C04  C03  C02  117.34  3.000
 VGX  O06  C04  O05  128.97  3.000
 VGX  O05  C04  C03  115.58  3.000
 VGX  O06  C04  C03  115.45  3.000
 VGX  H6   O1   C01  108.01  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
 VGX  Var_01  C04  C03  C02  C01  -178.72  30.0  3
 VGX  Var_02  O06  C04  C03  C02    -3.81  30.0  2
 VGX  Var_03  O1   C01  C02  C03   179.80  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

