# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 11:59:19 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-oxohexanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)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
 OOG  OOG  '2-oxohexanedioic acid    '  ligand  19  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 PERFECT
;

data_comp_OOG
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
 OOG  C2    C  CH2   0  -0.582   2.0265  -0.6944   0.0338
 OOG  C3    C  CH2   0  -0.424   0.8509   0.2686   0.0017
 OOG  C4    C  CH2   0  -0.562  -0.4592  -0.5008   0.0265
 OOG  C6    C  C     0   0.484  -3.0212  -0.3677   0.0017
 OOG  O4    O  OH1   0  -0.571  -4.0339   0.4681  -0.0474
 OOG  O3    O  O     0  -0.404  -3.1003  -1.5659   0.0533
 OOG  C5    C  C     0   0.294  -1.6720   0.3726  -0.0132
 OOG  C1    C  C     0   0.553   3.3645  -0.0092   0.0085
 OOG  O1    O  O     0  -0.444   3.5354   1.1837  -0.0283
 OOG  O2    O  OH1   0  -0.597   4.3655  -0.8842   0.0318
 OOG  O5    O  O     0  -0.345  -1.6565   1.5737  -0.0549
 OOG  H21C  H  HCH2  0   0.281   1.9848  -1.3253   0.9275
 OOG  H22C  H  HCH2  0   0.281   1.9822  -1.3860  -0.8134
 OOG  H31C  H  HCH2  0   0.245   0.9014   0.9457   0.8561
 OOG  H32C  H  HCH2  0   0.245   0.9015   0.8875  -0.8958
 OOG  H41C  H  HCH2  0   0.286  -0.5199  -1.2000  -0.8151
 OOG  H42C  H  HCH2  0   0.286  -0.5270  -1.1328   0.9194
 OOG  H4    H  HOH1  0   0.493  -4.8737  -0.0173  -0.0362
 OOG  H2    H  HOH1  0   0.479   5.2141  -0.4170   0.0156

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
 OOG  C2  C3    single  1.520  0.020  1.520
 OOG  C2  C1    single  1.503  0.020  1.503
 OOG  C3  C4    single  1.520  0.020  1.520
 OOG  C4  C5    single  1.495  0.020  1.495
 OOG  C6  O4    single  1.314  0.020  1.314
 OOG  C6  O3    double  1.202  0.020  1.202
 OOG  C6  C5    single  1.539  0.020  1.539
 OOG  C5  O5    double  1.202  0.020  1.202
 OOG  C1  O1    double  1.206  0.020  1.206
 OOG  C1  O2    single  1.330  0.020  1.330
 OOG  C2  H21C  single  0.970  0.020  1.090
 OOG  C2  H22C  single  0.970  0.020  1.090
 OOG  C3  H31C  single  0.970  0.020  1.090
 OOG  C3  H32C  single  0.970  0.020  1.090
 OOG  C4  H41C  single  0.970  0.020  1.090
 OOG  C4  H42C  single  0.970  0.020  1.090
 OOG  O4  H4    single  0.850  0.020  0.980
 OOG  O2  H2    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
 OOG  H22C  C2  H21C  105.44  3.000
 OOG  H22C  C2  C1    108.11  3.000
 OOG  H21C  C2  C1    108.07  3.000
 OOG  H22C  C2  C3    110.65  3.000
 OOG  H21C  C2  C3    110.67  3.000
 OOG  C1    C2  C3    113.53  3.000
 OOG  H32C  C3  H31C  106.85  3.000
 OOG  H32C  C3  C4    109.91  3.000
 OOG  H31C  C3  C4    109.95  3.000
 OOG  H32C  C3  C2    109.93  3.000
 OOG  H31C  C3  C2    109.92  3.000
 OOG  C4    C3  C2    110.22  3.000
 OOG  H42C  C4  H41C  104.74  3.000
 OOG  H42C  C4  C5    107.96  3.000
 OOG  H41C  C4  C5    107.90  3.000
 OOG  H42C  C4  C3    111.01  3.000
 OOG  H41C  C4  C3    111.00  3.000
 OOG  C5    C4  C3    113.77  3.000
 OOG  C5    C6  O3    122.53  3.000
 OOG  C5    C6  O4    111.67  3.000
 OOG  O3    C6  O4    125.80  3.000
 OOG  H4    O4  C6    110.40  3.000
 OOG  O5    C5  C6    119.49  3.000
 OOG  O5    C5  C4    125.05  3.000
 OOG  C6    C5  C4    115.46  3.000
 OOG  O2    C1  O1    123.02  3.000
 OOG  O2    C1  C2    111.70  3.000
 OOG  O1    C1  C2    125.28  3.000
 OOG  H2    O2  C1    109.98  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
 OOG  CONST_01  H2  O2  C1  C2   180.00   0.0  0
 OOG  CONST_02  H4  O4  C6  O3     0.00   0.0  0
 OOG  Var_01    C5  C4  C3  C2  -179.56  30.0  3
 OOG  Var_02    O1  C1  C2  C3     0.28  30.0  3
 OOG  Var_03    C6  C5  C4  C3   179.65  30.0  3
 OOG  Var_04    C1  C2  C3  C4   179.86  30.0  1
 OOG  Var_05    O4  C6  C5  C4  -179.43  30.0  2

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
 OOG  plan-1  C4  0.020
 OOG  plan-1  C6  0.020
 OOG  plan-1  C5  0.020
 OOG  plan-1  O5  0.020
 OOG  plan-2  C6  0.020
 OOG  plan-2  O4  0.020
 OOG  plan-2  O3  0.020
 OOG  plan-2  C5  0.020
 OOG  plan-2  H4  0.020
 OOG  plan-3  C2  0.020
 OOG  plan-3  C1  0.020
 OOG  plan-3  O1  0.020
 OOG  plan-3  O2  0.020
 OOG  plan-3  H2  0.020

