# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:54:39 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-methyl-3-oxohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)CC(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
 2K3  2K3  '5-methyl-3-oxohexanoic acid'  ligand  21  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2K3
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
 2K3  CAH   C  C      0   0.340  -2.5649   0.2522  -0.0572
 2K3  OAC   O  OC    -1  -0.798  -2.9585   0.7640  -1.1234
 2K3  OAE   O  O      0  -0.334  -3.1383  -0.6292   0.6089
 2K3  CAF   C  CH2    0  -0.719  -1.2099   0.7564   0.4663
 2K3  CAI   C  C      0   0.402  -0.0479   0.1316  -0.2618
 2K3  CAG   C  CH2    0  -0.525   1.2857   0.8098  -0.0595
 2K3  CAJ   C  CH1    0  -0.209   2.5224  -0.0541  -0.2870
 2K3  CAB   C  CH3    0  -0.644   3.7722   0.8203  -0.2766
 2K3  CAA   C  CH3    0  -0.648   2.6247  -1.1547   0.7656
 2K3  OAD   O  O      0  -0.407  -0.1792  -0.8402  -0.9730
 2K3  HAF1  H  HCH2   0   0.242  -1.1211   1.8445   0.3830
 2K3  HAF2  H  HCH2   0   0.302  -1.0655   0.5221   1.5271
 2K3  HAG1  H  HCH2   0   0.233   1.2853   1.6636  -0.7510
 2K3  HAG2  H  HCH2   0   0.240   1.3124   1.2566   0.9403
 2K3  HAJ   H  HCH1   0   0.231   2.4427  -0.5234  -1.2722
 2K3  HAB1  H  HCH3   0   0.221   3.8838   1.3311   0.6832
 2K3  HAB2  H  HCH3   0   0.216   4.6719   0.2240  -0.4377
 2K3  HAB3  H  HCH3   0   0.246   3.7333   1.5835  -1.0555
 2K3  HAA1  H  HCH3   0   0.113   2.6829  -0.7258   1.7692
 2K3  HAA2  H  HCH3   0   0.284   1.7665  -1.8258   0.7396
 2K3  HAA3  H  HCH3   0   0.215   3.5189  -1.7623   0.6164

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
 2K3  OAC  CAH   deloc   1.247  0.020  1.247
 2K3  CAH  OAE   deloc   1.245  0.020  1.245
 2K3  CAH  CAF   single  1.538  0.020  1.538
 2K3  CAF  CAI   single  1.507  0.020  1.507
 2K3  CAI  OAD   double  1.211  0.020  1.211
 2K3  CAI  CAG   single  1.510  0.020  1.510
 2K3  CAG  CAJ   single  1.526  0.020  1.526
 2K3  CAJ  CAB   single  1.525  0.020  1.525
 2K3  CAJ  CAA   single  1.526  0.020  1.526
 2K3  CAF  HAF1  single  0.970  0.020  1.090
 2K3  CAF  HAF2  single  0.970  0.020  1.090
 2K3  CAG  HAG1  single  0.970  0.020  1.090
 2K3  CAG  HAG2  single  0.970  0.020  1.090
 2K3  CAJ  HAJ   single  0.970  0.020  1.090
 2K3  CAB  HAB1  single  0.970  0.020  1.090
 2K3  CAB  HAB2  single  0.970  0.020  1.090
 2K3  CAB  HAB3  single  0.970  0.020  1.090
 2K3  CAA  HAA1  single  0.970  0.020  1.090
 2K3  CAA  HAA2  single  0.970  0.020  1.090
 2K3  CAA  HAA3  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
 2K3  CAF   CAH  OAE   117.13  3.000
 2K3  CAF   CAH  OAC   115.78  3.000
 2K3  OAE   CAH  OAC   127.09  3.000
 2K3  HAF2  CAF  HAF1  105.99  3.000
 2K3  HAF2  CAF  CAI   106.11  3.000
 2K3  HAF1  CAF  CAI   108.23  3.000
 2K3  HAF2  CAF  CAH   112.06  3.000
 2K3  HAF1  CAF  CAH   111.80  3.000
 2K3  CAI   CAF  CAH   112.27  3.000
 2K3  OAD   CAI  CAG   122.33  3.000
 2K3  CAG   CAI  CAF   115.48  3.000
 2K3  OAD   CAI  CAF   122.19  3.000
 2K3  HAG2  CAG  HAG1  104.92  3.000
 2K3  HAG2  CAG  CAJ   110.32  3.000
 2K3  HAG1  CAG  CAJ   110.27  3.000
 2K3  HAG2  CAG  CAI   109.09  3.000
 2K3  HAG1  CAG  CAI   105.33  3.000
 2K3  CAJ   CAG  CAI   116.21  3.000
 2K3  HAJ   CAJ  CAA   108.46  3.000
 2K3  HAJ   CAJ  CAB   108.16  3.000
 2K3  CAA   CAJ  CAB   110.72  3.000
 2K3  HAJ   CAJ  CAG   108.55  3.000
 2K3  CAA   CAJ  CAG   111.09  3.000
 2K3  CAB   CAJ  CAG   109.79  3.000
 2K3  HAB3  CAB  HAB2  107.83  3.000
 2K3  HAB3  CAB  HAB1  107.68  3.000
 2K3  HAB2  CAB  HAB1  107.50  3.000
 2K3  HAB3  CAB  CAJ   111.53  3.000
 2K3  HAB2  CAB  CAJ   111.18  3.000
 2K3  HAB1  CAB  CAJ   110.95  3.000
 2K3  HAA3  CAA  HAA2  107.40  3.000
 2K3  HAA3  CAA  HAA1  107.49  3.000
 2K3  HAA2  CAA  HAA1  107.79  3.000
 2K3  HAA3  CAA  CAJ   111.23  3.000
 2K3  HAA2  CAA  CAJ   112.01  3.000
 2K3  HAA1  CAA  CAJ   110.72  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
 2K3  Var_01  OAD   CAI  CAF  CAH  -13.84  30.0  3
 2K3  Var_02  CAI   CAF  CAH  OAC  -78.62  30.0  3
 2K3  Var_03  CAJ   CAG  CAI  CAF  156.35  30.0  3
 2K3  Var_04  CAB   CAJ  CAG  CAI  170.51  30.0  3
 2K3  Var_05  HAB1  CAB  CAJ  CAG   60.42  30.0  3
 2K3  Var_06  HAA1  CAA  CAJ  CAG  -59.47  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
 2K3  plan-1  CAF  0.020
 2K3  plan-1  CAI  0.020
 2K3  plan-1  CAG  0.020
 2K3  plan-1  OAD  0.020
 2K3  plan-2  CAH  0.020
 2K3  plan-2  OAC  0.020
 2K3  plan-2  OAE  0.020
 2K3  plan-2  CAF  0.020

