# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 12:03:05 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-oxooctanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=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
 OOA  OOA  '3-oxooctanoic acid       '  ligand  25  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OOA
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
 OOA  C1    C  C     0   0.534  -0.2319  -0.2762  -3.3181
 OOA  C2    C  CH2   0  -0.670  -0.9734  -0.0025  -2.0392
 OOA  C3    C  C     0   0.411  -0.0155   0.0592  -0.8622
 OOA  C4    C  CH2   0  -0.561  -0.6528  -0.0754   0.4904
 OOA  O1    O  O     0  -0.392   1.1696   0.2204  -1.0307
 OOA  C5    C  CH2   0  -0.416   0.2855   0.1147   1.6702
 OOA  C6    C  CH2   0  -0.409  -0.4367  -0.0545   3.0014
 OOA  C7    C  CH2   0  -0.420   0.4866   0.0976   4.2036
 OOA  C8    C  CH3   0  -0.662  -0.2393  -0.0781   5.5301
 OOA  O3    O  O     0  -0.439   0.2235  -1.3533  -3.6069
 OOA  O31   O  OH1   0  -0.581  -0.1198   0.7988  -4.0827
 OOA  H2C1  H  HCH2  0   0.308  -1.7143  -0.7871  -1.8732
 OOA  H2C2  H  HCH2  0   0.314  -1.5179   0.9445  -2.0737
 OOA  H4C1  H  HCH2  0   0.275  -1.1201  -1.0672   0.5230
 OOA  H4C2  H  HCH2  0   0.271  -1.4932   0.6268   0.5372
 OOA  H5C1  H  HCH2  0   0.225   0.7423   1.1074   1.6263
 OOA  H5C2  H  HCH2  0   0.225   1.1057  -0.6058   1.6098
 OOA  H6C1  H  HCH2  0   0.211  -0.9132  -1.0406   3.0336
 OOA  H6C2  H  HCH2  0   0.212  -1.2493   0.6768   3.0728
 OOA  H7C1  H  HCH2  0   0.212   0.9633   1.0824   4.1724
 OOA  H7C2  H  HCH2  0   0.212   1.2972  -0.6340   4.1314
 OOA  H8C1  H  HCH3  0   0.227   0.4418   0.0204   6.3761
 OOA  H8C2  H  HCH3  0   0.216  -1.0279   0.6669   5.6520
 OOA  H8C3  H  HCH3  0   0.216  -0.7060  -1.0630   5.5944
 OOA  HO'   H  HOH1  0   0.483   0.3787   0.5850  -4.8862

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
 OOA  C1   C2    single  1.503  0.020  1.503
 OOA  C1   O3    double  1.205  0.020  1.205
 OOA  C1   O31   single  1.324  0.020  1.324
 OOA  C2   C3    single  1.519  0.020  1.519
 OOA  C2   H2C1  single  0.970  0.020  1.090
 OOA  C2   H2C2  single  0.970  0.020  1.090
 OOA  C3   C4    single  1.501  0.020  1.501
 OOA  C3   O1    double  1.208  0.020  1.208
 OOA  C4   C5    single  1.519  0.020  1.519
 OOA  C4   H4C1  single  0.970  0.020  1.090
 OOA  C4   H4C2  single  0.970  0.020  1.090
 OOA  C5   C6    single  1.524  0.020  1.524
 OOA  C5   H5C1  single  0.970  0.020  1.090
 OOA  C5   H5C2  single  0.970  0.020  1.090
 OOA  C6   C7    single  1.523  0.020  1.523
 OOA  C6   H6C1  single  0.970  0.020  1.090
 OOA  C6   H6C2  single  0.970  0.020  1.090
 OOA  C7   C8    single  1.522  0.020  1.522
 OOA  C7   H7C1  single  0.970  0.020  1.090
 OOA  C7   H7C2  single  0.970  0.020  1.090
 OOA  C8   H8C1  single  0.970  0.020  1.090
 OOA  C8   H8C2  single  0.970  0.020  1.090
 OOA  C8   H8C3  single  0.970  0.020  1.090
 OOA  O31  HO'   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
 OOA  O31   C1   O3    123.75  3.000
 OOA  O31   C1   C2    112.66  3.000
 OOA  O3    C1   C2    123.59  3.000
 OOA  H2C2  C2   H2C1  106.82  3.000
 OOA  H2C2  C2   C3    107.67  3.000
 OOA  H2C1  C2   C3    109.84  3.000
 OOA  H2C2  C2   C1    112.13  3.000
 OOA  H2C1  C2   C1    109.46  3.000
 OOA  C3    C2   C1    110.82  3.000
 OOA  O1    C3   C4    123.65  3.000
 OOA  O1    C3   C2    121.08  3.000
 OOA  C4    C3   C2    115.27  3.000
 OOA  H4C2  C4   H4C1  104.56  3.000
 OOA  H4C2  C4   C5    111.11  3.000
 OOA  H4C1  C4   C5    110.68  3.000
 OOA  H4C2  C4   C3    107.85  3.000
 OOA  H4C1  C4   C3    106.78  3.000
 OOA  C5    C4   C3    115.23  3.000
 OOA  H5C2  C5   H5C1  106.41  3.000
 OOA  H5C2  C5   C6    109.31  3.000
 OOA  H5C1  C5   C6    109.50  3.000
 OOA  H5C2  C5   C4    109.75  3.000
 OOA  H5C1  C5   C4    109.90  3.000
 OOA  C6    C5   C4    111.82  3.000
 OOA  H6C2  C6   H6C1  106.04  3.000
 OOA  H6C2  C6   C7    109.36  3.000
 OOA  H6C1  C6   C7    109.28  3.000
 OOA  H6C2  C6   C5    109.54  3.000
 OOA  H6C1  C6   C5    109.37  3.000
 OOA  C7    C6   C5    113.02  3.000
 OOA  H7C2  C7   H7C1  106.08  3.000
 OOA  H7C2  C7   C8    109.48  3.000
 OOA  H7C1  C7   C8    109.66  3.000
 OOA  H7C2  C7   C6    109.28  3.000
 OOA  H7C1  C7   C6    109.35  3.000
 OOA  C8    C7   C6    112.77  3.000
 OOA  H8C3  C8   H8C2  107.48  3.000
 OOA  H8C3  C8   H8C1  107.62  3.000
 OOA  H8C2  C8   H8C1  107.63  3.000
 OOA  H8C3  C8   C7    111.06  3.000
 OOA  H8C2  C8   C7    111.28  3.000
 OOA  H8C1  C8   C7    111.57  3.000
 OOA  HO'   O31  C1    110.07  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
 OOA  CONST_01  HO'   O31  C1  C2   180.00   0.0  0
 OOA  Var_01    C4    C3   C2  C1  -162.86  30.0  3
 OOA  Var_02    C5    C4   C3  C2  -174.58  30.0  3
 OOA  Var_03    O3    C1   C2  C3    74.12  30.0  2
 OOA  Var_04    C6    C5   C4  C3  -179.32  30.0  3
 OOA  Var_05    C7    C6   C5  C4   178.62  30.0  3
 OOA  Var_06    C8    C7   C6  C5  -179.76  30.0  3
 OOA  Var_07    H8C1  C8   C7  C6   179.19  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
 OOA  plan-1  C2   0.020
 OOA  plan-1  C3   0.020
 OOA  plan-1  C4   0.020
 OOA  plan-1  O1   0.020
 OOA  plan-2  C1   0.020
 OOA  plan-2  C2   0.020
 OOA  plan-2  O3   0.020
 OOA  plan-2  O31  0.020
 OOA  plan-2  HO'  0.020

