# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:00:37 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  12  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  -0.660   2.7723   0.1402  -0.0284
 2KT  C3   C  CH2    0  -0.543   1.3782   0.7413  -0.0205
 2KT  C2   C  C      0   0.240   0.2677  -0.2749  -0.0028
 2KT  O3   O  O      0  -0.400   0.4874  -1.4641  -0.0027
 2KT  C1   C  C      0   0.343  -1.1962   0.2582   0.0157
 2KT  O1   O  OC    -1  -0.585  -2.0834  -0.6058  -0.0168
 2KT  O2   O  O      0  -0.579  -1.3152   1.4945   0.0631
 2KT  H41  H  HCH3   0   0.222   2.9523  -0.4726   0.8551
 2KT  H42  H  HCH3   0   0.223   2.9352  -0.4886  -0.9040
 2KT  H43  H  HCH3   0   0.229   3.5251   0.9280  -0.0428
 2KT  H31  H  HCH2   0   0.255   1.2418   1.4060   0.8374
 2KT  H32  H  HCH2   0   0.255   1.2280   1.3889  -0.8902

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  1.505  0.020  1.505
 2KT  C3  H31  single  0.970  0.020  1.090
 2KT  C3  H32  single  0.970  0.020  1.090
 2KT  C2  O3   double  1.209  0.020  1.209
 2KT  C2  C1   single  1.558  0.020  1.558
 2KT  C1  O1   deloc   1.239  0.020  1.239
 2KT  C1  O2   deloc   1.243  0.020  1.243

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  107.65  3.000
 2KT  H43  C4  H41  107.64  3.000
 2KT  H42  C4  H41  107.58  3.000
 2KT  H43  C4  C3   110.38  3.000
 2KT  H42  C4  C3   111.70  3.000
 2KT  H41  C4  C3   111.71  3.000
 2KT  H32  C3  H31  104.27  3.000
 2KT  H32  C3  C2   107.91  3.000
 2KT  H31  C3  C2   108.00  3.000
 2KT  H32  C3  C4   110.86  3.000
 2KT  H31  C3  C4   111.05  3.000
 2KT  C2   C3  C4   114.22  3.000
 2KT  C1   C2  O3   120.48  3.000
 2KT  C1   C2  C3   117.53  3.000
 2KT  O3   C2  C3   121.99  3.000
 2KT  O2   C1  O1   128.77  3.000
 2KT  O2   C1  C2   115.51  3.000
 2KT  O1   C1  C2   115.72  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  Var_01  O3   C2  C3  C4   -0.39  30.0  3
 2KT  Var_02  O1   C1  C2  C3  177.60  30.0  2
 2KT  Var_03  H41  C4  C3  C2  -60.37  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

