# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 21:40:09 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO)C(=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
 KPL  KPL  '4-hydroxy-3,3-dimethyl-2-oxobutanoic acid'  ligand  20  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KPL
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
 KPL  O2   O  O     0  -0.339   1.7527   0.0037   0.5650
 KPL  C5   C  C     0   0.337   0.5513   0.0101   0.5072
 KPL  C6   C  C     0   0.485  -0.2166  -0.0013   1.8509
 KPL  O4   O  O     0  -0.398  -1.4136  -0.0067   1.9569
 KPL  O3   O  OH1   0  -0.570   0.6278  -0.0053   2.8596
 KPL  C2   C  CT    0  -0.265  -0.2251   0.0269  -0.7950
 KPL  C3   C  CH3   0  -0.658  -1.0939   1.2927  -0.8636
 KPL  C1   C  CH3   0  -0.658  -1.0936  -1.2371  -0.8943
 KPL  C4   C  CH2   0  -0.105   0.8014   0.0399  -1.9373
 KPL  O1   O  OH1   0  -0.670   0.1122   0.0624  -3.1643
 KPL  HO3  H  HOH1  0   0.493   0.1425  -0.0125   3.6994
 KPL  H31  H  HCH3  0   0.237  -0.4876   2.1967  -0.7808
 KPL  H32  H  HCH3  0   0.249  -1.6081   1.3256  -1.8231
 KPL  H33  H  HCH3  0   0.250  -1.8522   1.3157  -0.0852
 KPL  H11  H  HCH3  0   0.237  -0.4865  -2.1424  -0.8327
 KPL  H12  H  HCH3  0   0.250  -1.8526  -1.2803  -0.1173
 KPL  H13  H  HCH3  0   0.249  -1.6067  -1.2476  -1.8549
 KPL  H41  H  HCH2  0   0.208   1.4508   0.9180  -1.8339
 KPL  H42  H  HCH2  0   0.210   1.4410  -0.8478  -1.8603
 KPL  HO1  H  HOH1  0   0.458   0.7627   0.0247  -3.8706

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
 KPL  O2  C5   double  1.203  0.020  1.203
 KPL  C5  C6   single  1.548  0.020  1.548
 KPL  C5  C2   single  1.516  0.020  1.516
 KPL  C6  O4   double  1.202  0.020  1.202
 KPL  C6  O3   single  1.316  0.020  1.316
 KPL  O3  HO3  single  0.850  0.020  0.980
 KPL  C2  C3   single  1.537  0.020  1.537
 KPL  C2  C1   single  1.537  0.020  1.537
 KPL  C2  C4   single  1.536  0.020  1.536
 KPL  C3  H31  single  0.970  0.020  1.090
 KPL  C3  H32  single  0.970  0.020  1.090
 KPL  C3  H33  single  0.970  0.020  1.090
 KPL  C1  H11  single  0.970  0.020  1.090
 KPL  C1  H12  single  0.970  0.020  1.090
 KPL  C1  H13  single  0.970  0.020  1.090
 KPL  C4  O1   single  1.407  0.020  1.407
 KPL  C4  H41  single  0.970  0.020  1.090
 KPL  C4  H42  single  0.970  0.020  1.090
 KPL  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
 KPL  C2   C5  C6   119.45  3.000
 KPL  C2   C5  O2   123.56  3.000
 KPL  C6   C5  O2   116.99  3.000
 KPL  O3   C6  O4   124.87  3.000
 KPL  O3   C6  C5   110.32  3.000
 KPL  O4   C6  C5   124.81  3.000
 KPL  HO3  O3  C6   110.04  3.000
 KPL  C4   C2  C1   109.67  3.000
 KPL  C4   C2  C3   109.74  3.000
 KPL  C1   C2  C3   110.80  3.000
 KPL  C4   C2  C5   107.26  3.000
 KPL  C1   C2  C5   109.61  3.000
 KPL  C3   C2  C5   109.69  3.000
 KPL  H33  C3  H32  107.51  3.000
 KPL  H33  C3  H31  108.40  3.000
 KPL  H32  C3  H31  107.70  3.000
 KPL  H33  C3  C2   112.33  3.000
 KPL  H32  C3  C2   109.33  3.000
 KPL  H31  C3  C2   111.39  3.000
 KPL  H13  C1  H12  107.52  3.000
 KPL  H13  C1  H11  107.69  3.000
 KPL  H12  C1  H11  108.37  3.000
 KPL  H13  C1  C2   109.33  3.000
 KPL  H12  C1  C2   112.40  3.000
 KPL  H11  C1  C2   111.35  3.000
 KPL  H42  C4  H41  107.21  3.000
 KPL  H42  C4  O1   111.08  3.000
 KPL  H41  C4  O1   111.05  3.000
 KPL  H42  C4  C2   109.32  3.000
 KPL  H41  C4  C2   109.41  3.000
 KPL  O1   C4  C2   108.74  3.000
 KPL  HO1  O1  C4   107.98  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
 KPL  CONST_01  HO3  O3  C6  C5   180.00   0.0  0
 KPL  Var_01    O4   C6  C5  O2  -179.43  30.0  2
 KPL  Var_02    C3   C2  C5  O2  -119.38  30.0  3
 KPL  Var_03    O1   C4  C2  C5  -179.71  30.0  3
 KPL  Var_04    H31  C3  C2  C5    58.11  30.0  3
 KPL  Var_05    H11  C1  C2  C5   -58.02  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
 KPL  plan-1  O2   0.020
 KPL  plan-1  C5   0.020
 KPL  plan-1  C6   0.020
 KPL  plan-1  C2   0.020
 KPL  plan-2  C5   0.020
 KPL  plan-2  C6   0.020
 KPL  plan-2  O4   0.020
 KPL  plan-2  O3   0.020
 KPL  plan-2  HO3  0.020

