# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 10:44:25 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-methyl-2-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)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
 KIV  KIV  '3-methyl-2-oxobutanoic acid'  ligand  16  8  .  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_KIV
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
 KIV  O1    O  OH1   0  -0.570  -0.4923  -0.4091  -2.2755
 KIV  C1    C  C     0   0.476   0.2454   0.0948  -1.3109
 KIV  O2    O  O     0  -0.405   1.3745   0.4908  -1.4266
 KIV  C2    C  C     0   0.319  -0.5268   0.1518   0.0203
 KIV  C3    C  CH1   0  -0.372   0.2984   0.3499   1.2604
 KIV  C4    C  CH3   0  -0.648  -0.5605   0.7466   2.4510
 KIV  C5    C  CH3   0  -0.662   1.0824  -0.9412   1.5413
 KIV  O3    O  O     0  -0.344  -1.7235   0.0356   0.0010
 KIV  HO11  H  HOH1  0   0.493   0.0018  -0.4187  -3.1102
 KIV  HC31  H  HCH1  0   0.275   1.0256   1.1408   1.0552
 KIV  HC41  H  HCH3  0   0.239   0.0731   0.8958   3.3252
 KIV  HC42  H  HCH3  0   0.239  -1.1017   1.6754   2.2705
 KIV  HC43  H  HCH3  0   0.228  -1.2873  -0.0280   2.6966
 KIV  HC51  H  HCH3  0   0.236   0.4065  -1.7749   1.7363
 KIV  HC52  H  HCH3  0   0.245   1.7403  -1.2194   0.7188
 KIV  HC53  H  HCH3  0   0.252   1.7049  -0.8000   2.4242

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
 KIV  O1  C1    single  1.315  0.020  1.315
 KIV  O1  HO11  single  0.850  0.020  0.980
 KIV  C1  O2    double  1.202  0.020  1.202
 KIV  C1  C2    single  1.540  0.020  1.540
 KIV  C2  C3    single  1.503  0.020  1.503
 KIV  C2  O3    double  1.202  0.020  1.202
 KIV  C3  C4    single  1.521  0.020  1.521
 KIV  C3  C5    single  1.536  0.020  1.536
 KIV  C3  HC31  single  0.970  0.020  1.090
 KIV  C4  HC41  single  0.970  0.020  1.090
 KIV  C4  HC42  single  0.970  0.020  1.090
 KIV  C4  HC43  single  0.970  0.020  1.090
 KIV  C5  HC51  single  0.970  0.020  1.090
 KIV  C5  HC52  single  0.970  0.020  1.090
 KIV  C5  HC53  single  0.970  0.020  1.090

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
 KIV  HO11  O1  C1    110.44  3.000
 KIV  C2    C1  O2    122.82  3.000
 KIV  C2    C1  O1    111.53  3.000
 KIV  O2    C1  O1    125.64  3.000
 KIV  O3    C2  C3    124.92  3.000
 KIV  O3    C2  C1    118.79  3.000
 KIV  C3    C2  C1    116.29  3.000
 KIV  HC31  C3  C5    107.62  3.000
 KIV  HC31  C3  C4    109.49  3.000
 KIV  C5    C3  C4    111.36  3.000
 KIV  HC31  C3  C2    107.80  3.000
 KIV  C5    C3  C2    108.68  3.000
 KIV  C4    C3  C2    111.74  3.000
 KIV  HC43  C4  HC42  108.16  3.000
 KIV  HC43  C4  HC41  107.70  3.000
 KIV  HC42  C4  HC41  107.75  3.000
 KIV  HC43  C4  C3    111.56  3.000
 KIV  HC42  C4  C3    111.90  3.000
 KIV  HC41  C4  C3    109.59  3.000
 KIV  HC53  C5  HC52  107.45  3.000
 KIV  HC53  C5  HC51  107.96  3.000
 KIV  HC52  C5  HC51  108.30  3.000
 KIV  HC53  C5  C3    109.32  3.000
 KIV  HC52  C5  C3    112.62  3.000
 KIV  HC51  C5  C3    111.02  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
 KIV  CONST_01  HO11  O1  C1  O2     0.00   0.0  0
 KIV  Var_01    C3    C2  C1  O1   163.97  30.0  2
 KIV  Var_02    C4    C3  C2  C1   165.31  30.0  3
 KIV  Var_03    HC41  C4  C3  C2  -179.14  30.0  3
 KIV  Var_04    HC51  C5  C3  C2   -62.49  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
 KIV  plan-1  C1    0.020
 KIV  plan-1  C2    0.020
 KIV  plan-1  C3    0.020
 KIV  plan-1  O3    0.020
 KIV  plan-2  O1    0.020
 KIV  plan-2  C1    0.020
 KIV  plan-2  O2    0.020
 KIV  plan-2  C2    0.020
 KIV  plan-2  HO11  0.020

