# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:56:38 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=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
 2KT  2KT  '2-oxobutanoic acid       '  ligand  13  7  .  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_2KT
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
 2KT  C4   C  CH3   0  -0.662   2.7719   0.1726  -0.0493
 2KT  C3   C  CH2   0  -0.557   1.3732   0.7609  -0.0252
 2KT  C2   C  C     0   0.298   0.2899  -0.2699  -0.0133
 2KT  O3   O  O     0  -0.348   0.4714  -1.4582  -0.0226
 2KT  C1   C  C     0   0.481  -1.1488   0.2747   0.0114
 2KT  O1   O  OH1   0  -0.571  -2.0362  -0.6948   0.0292
 2KT  O2   O  O     0  -0.405  -1.3949   1.4513   0.0133
 2KT  H41  H  HCH3  0   0.233   2.9629  -0.4480   0.8258
 2KT  H42  H  HCH3  0   0.233   2.9356  -0.4387  -0.9363
 2KT  H43  H  HCH3  0   0.242   3.5097   0.9731  -0.0563
 2KT  H31  H  HCH2  0   0.281   1.2339   1.4101   0.8451
 2KT  H32  H  HCH2  0   0.281   1.2080   1.4155  -0.8872
 2KT  HO1  H  HOH1  0   0.493  -2.9352  -0.3307   0.0440

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
 2KT  C4  C3   single  1.518  0.020  1.518
 2KT  C4  H41  single  0.970  0.020  1.090
 2KT  C4  H42  single  0.970  0.020  1.090
 2KT  C4  H43  single  0.970  0.020  1.090
 2KT  C3  C2   single  1.495  0.020  1.495
 2KT  C3  H31  single  0.970  0.020  1.090
 2KT  C3  H32  single  0.970  0.020  1.090
 2KT  C2  O3   double  1.202  0.020  1.202
 2KT  C2  C1   single  1.539  0.020  1.539
 2KT  C1  O1   single  1.314  0.020  1.314
 2KT  C1  O2   double  1.202  0.020  1.202
 2KT  O1  HO1  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
 2KT  H43  C4  H42  107.78  3.000
 2KT  H43  C4  H41  107.77  3.000
 2KT  H42  C4  H41  107.93  3.000
 2KT  H43  C4  C3   109.86  3.000
 2KT  H42  C4  C3   111.65  3.000
 2KT  H41  C4  C3   111.69  3.000
 2KT  H32  C3  H31  104.60  3.000
 2KT  H32  C3  C2   108.00  3.000
 2KT  H31  C3  C2   108.07  3.000
 2KT  H32  C3  C4   111.00  3.000
 2KT  H31  C3  C4   111.09  3.000
 2KT  C2   C3  C4   113.62  3.000
 2KT  C1   C2  O3   119.42  3.000
 2KT  C1   C2  C3   115.70  3.000
 2KT  O3   C2  C3   124.89  3.000
 2KT  O2   C1  O1   125.72  3.000
 2KT  O2   C1  C2   122.54  3.000
 2KT  O1   C1  C2   111.74  3.000
 2KT  HO1  O1  C1   110.42  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
 2KT  CONST_01  HO1  O1  C1  C2   180.00   0.0  0
 2KT  Var_01    O3   C2  C3  C4    -0.07  30.0  3
 2KT  Var_02    O1   C1  C2  C3  -179.60  30.0  2
 2KT  Var_03    H41  C4  C3  C2   -60.44  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
 2KT  plan-1  C3   0.020
 2KT  plan-1  C2   0.020
 2KT  plan-1  O3   0.020
 2KT  plan-1  C1   0.020
 2KT  plan-2  C2   0.020
 2KT  plan-2  C1   0.020
 2KT  plan-2  O1   0.020
 2KT  plan-2  O2   0.020
 2KT  plan-2  HO1  0.020

