# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:51:39 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: 2-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 69O  69O  '2-oxopentanoic acid      '  ligand  15  8  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_69O
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
 69O  C01   C  CH3    0  -0.663   3.4918  -0.4704  -0.0128
 69O  C02   C  CH2    0  -0.419   2.2588   0.4232  -0.0112
 69O  C03   C  CH2    0  -0.536   0.9759  -0.3922   0.0078
 69O  C04   C  C      0   0.235  -0.2909   0.4196   0.0013
 69O  O05   O  O      0  -0.400  -0.2792   1.6289  -0.0092
 69O  C06   C  C      0   0.343  -1.6429  -0.3548   0.0076
 69O  O07   O  O      0  -0.580  -1.5507  -1.5929   0.0777
 69O  O08   O  OC    -1  -0.584  -2.6622   0.3448  -0.0574
 69O  H013  H  HCH3   0   0.228   4.4107   0.1167  -0.0242
 69O  H012  H  HCH3   0   0.217   3.5186  -1.1082   0.8728
 69O  H011  H  HCH3   0   0.217   3.5057  -1.1226  -0.8881
 69O  H022  H  HCH2   0   0.218   2.2898   1.0877   0.8557
 69O  H021  H  HCH2   0   0.218   2.2752   1.0705  -0.8915
 69O  H031  H  HCH2   0   0.252   0.9424  -1.0761  -0.8476
 69O  H032  H  HCH2   0   0.253   0.9515  -1.0514   0.8824

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
 69O  O05  C04   double  1.209  0.020  1.209
 69O  O07  C06   deloc   1.244  0.020  1.244
 69O  C04  C06   single  1.558  0.020  1.558
 69O  C04  C03   single  1.505  0.020  1.505
 69O  C06  O08   deloc   1.238  0.020  1.238
 69O  C01  C02   single  1.523  0.020  1.523
 69O  C03  C02   single  1.520  0.020  1.520
 69O  C01  H013  single  0.970  0.020  1.090
 69O  C01  H012  single  0.970  0.020  1.090
 69O  C01  H011  single  0.970  0.020  1.090
 69O  C02  H022  single  0.970  0.020  1.090
 69O  C02  H021  single  0.970  0.020  1.090
 69O  C03  H031  single  0.970  0.020  1.090
 69O  C03  H032  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
 69O  H011  C01  H012  107.53  3.000
 69O  H011  C01  H013  107.61  3.000
 69O  H012  C01  H013  107.60  3.000
 69O  H011  C01  C02   111.21  3.000
 69O  H012  C01  C02   111.21  3.000
 69O  H013  C01  C02   111.49  3.000
 69O  H021  C02  H022  106.17  3.000
 69O  H021  C02  C03   109.90  3.000
 69O  H022  C02  C03   109.89  3.000
 69O  H021  C02  C01   109.55  3.000
 69O  H022  C02  C01   109.56  3.000
 69O  C03   C02  C01   111.62  3.000
 69O  H032  C03  H031  104.30  3.000
 69O  H032  C03  C04   108.02  3.000
 69O  H031  C03  C04   107.92  3.000
 69O  H032  C03  C02   110.58  3.000
 69O  H031  C03  C02   110.54  3.000
 69O  C04   C03  C02   114.90  3.000
 69O  C06   C04  O05   120.36  3.000
 69O  C06   C04  C03   117.54  3.000
 69O  O05   C04  C03   122.10  3.000
 69O  O08   C06  O07   128.80  3.000
 69O  O08   C06  C04   115.68  3.000
 69O  O07   C06  C04   115.52  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
 69O  Var_01  C04   C03  C02  C01  -179.61  30.0  1
 69O  Var_02  O05   C04  C03  C02    -0.47  30.0  2
 69O  Var_03  O07   C06  C04  C03     3.07  30.0  2
 69O  Var_04  H013  C01  C02  C03  -179.87  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
 69O  plan-1  C03  0.020
 69O  plan-1  C04  0.020
 69O  plan-1  O05  0.020
 69O  plan-1  C06  0.020
 69O  plan-2  C04  0.020
 69O  plan-2  C06  0.020
 69O  plan-2  O07  0.020
 69O  plan-2  O08  0.020

