# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 11:10:40 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  15  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 GRAND
;

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  OC    -1  -0.584  -0.2965  -0.7570  -2.2002
 KIV  C1    C  C      0   0.342   0.2893  -0.0923  -1.3343
 KIV  O2    O  O      0  -0.582   1.4078   0.4481  -1.3922
 KIV  C2    C  C      0   0.267  -0.4845   0.1170  -0.0036
 KIV  C3    C  CH1    0  -0.349   0.3252   0.3260   1.2558
 KIV  C4    C  CH3    0  -0.647  -0.5295   0.7666   2.4337
 KIV  C5    C  CH3    0  -0.663   1.0870  -0.9672   1.5727
 KIV  O3    O  O      0  -0.403  -1.6950   0.1081   0.0023
 KIV  HC31  H  HCH1   0   0.250   1.0688   1.0972   1.0379
 KIV  HC41  H  HCH3   0   0.226   0.0968   0.9195   3.3135
 KIV  HC42  H  HCH3   0   0.228  -1.0487   1.7042   2.2319
 KIV  HC43  H  HCH3   0   0.218  -1.2793   0.0169   2.6899
 KIV  HC51  H  HCH3   0   0.223   0.3987  -1.7919   1.7676
 KIV  HC52  H  HCH3   0   0.238   1.7470  -1.2595   0.7568
 KIV  HC53  H  HCH3   0   0.237   1.7013  -0.8295   2.4630

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    deloc   1.239  0.020  1.239
 KIV  C1  O2    deloc   1.244  0.020  1.244
 KIV  C1  C2    single  1.553  0.020  1.553
 KIV  C2  C3    single  1.512  0.020  1.512
 KIV  C2  O3    double  1.211  0.020  1.211
 KIV  C3  C4    single  1.521  0.020  1.521
 KIV  C3  C5    single  1.534  0.020  1.534
 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  C2    C1  O2    115.43  3.000
 KIV  C2    C1  O1    115.82  3.000
 KIV  O2    C1  O1    128.75  3.000
 KIV  O3    C2  C3    122.17  3.000
 KIV  O3    C2  C1    120.09  3.000
 KIV  C3    C2  C1    117.74  3.000
 KIV  HC31  C3  C5    107.35  3.000
 KIV  HC31  C3  C4    109.41  3.000
 KIV  C5    C3  C4    111.31  3.000
 KIV  HC31  C3  C2    107.20  3.000
 KIV  C5    C3  C2    108.76  3.000
 KIV  C4    C3  C2    112.60  3.000
 KIV  HC43  C4  HC42  107.89  3.000
 KIV  HC43  C4  HC41  107.56  3.000
 KIV  HC42  C4  HC41  107.59  3.000
 KIV  HC43  C4  C3    111.66  3.000
 KIV  HC42  C4  C3    111.92  3.000
 KIV  HC41  C4  C3    110.04  3.000
 KIV  HC53  C5  HC52  107.70  3.000
 KIV  HC53  C5  HC51  107.75  3.000
 KIV  HC52  C5  HC51  108.24  3.000
 KIV  HC53  C5  C3    110.00  3.000
 KIV  HC52  C5  C3    111.86  3.000
 KIV  HC51  C5  C3    111.14  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  Var_01  C3    C2  C1  O1   152.54  30.0  2
 KIV  Var_02  C4    C3  C2  C1   169.60  30.0  3
 KIV  Var_03  HC41  C4  C3  C2  -179.14  30.0  3
 KIV  Var_04  HC51  C5  C3  C2   -62.38  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

