# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:13:47 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  17  11  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   2.0082  -0.7219  -0.0076
 OOG  C3    C  CH2    0  -0.403   0.8303   0.2392   0.0185
 OOG  C4    C  CH2    0  -0.544  -0.4952  -0.5053   0.0122
 OOG  C6    C  C      0   0.343  -3.1060  -0.3385  -0.0235
 OOG  O4    O  OC    -1  -0.586  -4.0843   0.4064  -0.1762
 OOG  O3    O  O      0  -0.580  -3.0831  -1.5756   0.0961
 OOG  C5    C  C      0   0.236  -1.7189   0.3689   0.0276
 OOG  C1    C  C      0   0.411   3.4065  -0.0795  -0.0246
 OOG  O1    O  O      0  -0.609   3.4789   1.1650  -0.0238
 OOG  O2    O  OC    -1  -0.635   4.3706  -0.8748  -0.0380
 OOG  O5    O  O      0  -0.402  -1.6510   1.5759   0.0792
 OOG  H21C  H  HCH2   0   0.217   1.9530  -1.3960   0.8556
 OOG  H22C  H  HCH2   0   0.217   1.9267  -1.3804  -0.8807
 OOG  H31C  H  HCH2   0   0.209   0.8931   0.8779   0.9027
 OOG  H32C  H  HCH2   0   0.209   0.8831   0.9099  -0.8419
 OOG  H41C  H  HCH2   0   0.248  -0.5664  -1.1641  -0.8610
 OOG  H42C  H  HCH2   0   0.251  -0.5627  -1.1876   0.8670

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  1.539  0.020  1.539
 OOG  C3  C4    single  1.520  0.020  1.520
 OOG  C4  C5    single  1.504  0.020  1.504
 OOG  C6  O4    deloc   1.239  0.020  1.239
 OOG  C6  O3    deloc   1.243  0.020  1.243
 OOG  C6  C5    single  1.558  0.020  1.558
 OOG  C5  O5    double  1.210  0.020  1.210
 OOG  C1  O1    deloc   1.247  0.020  1.247
 OOG  C1  O2    deloc   1.250  0.020  1.250
 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

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  104.70  3.000
 OOG  H22C  C2  C1    108.02  3.000
 OOG  H21C  C2  C1    108.12  3.000
 OOG  H22C  C2  C3    109.61  3.000
 OOG  H21C  C2  C3    109.64  3.000
 OOG  C1    C2  C3    116.12  3.000
 OOG  H32C  C3  H31C  106.01  3.000
 OOG  H32C  C3  C4    109.85  3.000
 OOG  H31C  C3  C4    109.86  3.000
 OOG  H32C  C3  C2    109.71  3.000
 OOG  H31C  C3  C2    109.81  3.000
 OOG  C4    C3  C2    111.46  3.000
 OOG  H42C  C4  H41C  104.08  3.000
 OOG  H42C  C4  C5    107.69  3.000
 OOG  H41C  C4  C5    107.74  3.000
 OOG  H42C  C4  C3    110.82  3.000
 OOG  H41C  C4  C3    110.75  3.000
 OOG  C5    C4  C3    115.13  3.000
 OOG  C5    C6  O3    115.62  3.000
 OOG  C5    C6  O4    115.72  3.000
 OOG  O3    C6  O4    128.66  3.000
 OOG  O5    C5  C6    120.29  3.000
 OOG  O5    C5  C4    122.32  3.000
 OOG  C6    C5  C4    117.40  3.000
 OOG  O2    C1  O1    126.19  3.000
 OOG  O2    C1  C2    115.81  3.000
 OOG  O1    C1  C2    118.00  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  Var_01  C5  C4  C3  C2  -179.61  30.0  3
 OOG  Var_02  O1  C1  C2  C3    -0.40  30.0  3
 OOG  Var_03  C6  C5  C4  C3   178.12  30.0  3
 OOG  Var_04  C1  C2  C3  C4   179.13  30.0  1
 OOG  Var_05  O4  C6  C5  C4  -171.41  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-3  C2  0.020
 OOG  plan-3  C1  0.020
 OOG  plan-3  O1  0.020
 OOG  plan-3  O2  0.020

