# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:42:41 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  24  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 PERFECT
;

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   0.426  -0.2824   0.0049  -3.4626
 OOA  C2    C  CH2    0  -0.726  -0.8027   0.0205  -2.0083
 OOA  C3    C  C      0   0.398   0.1345  -0.0008  -0.8261
 OOA  C4    C  CH2    0  -0.548  -0.5653  -0.0082   0.5180
 OOA  O1    O  O      0  -0.404   1.3413  -0.0072  -0.8962
 OOA  C5    C  CH2    0  -0.413   0.3587  -0.0334   1.7250
 OOA  C6    C  CH2    0  -0.408  -0.4126  -0.0293   3.0390
 OOA  C7    C  CH2    0  -0.419   0.4952  -0.0523   4.2630
 OOA  C8    C  CH3    0  -0.662  -0.2813  -0.0387   5.5723
 OOA  O3    O  O      0  -0.590   0.9394   0.0120  -3.6784
 OOA  O31   O  OC    -1  -0.625  -1.1911  -0.0109  -4.3183
 OOA  H2C1  H  HCH2   0   0.265  -1.4971  -0.8182  -1.8805
 OOA  H2C2  H  HCH2   0   0.267  -1.4477   0.8994  -1.8844
 OOA  H4C1  H  HCH2   0   0.255  -1.2480  -0.8654   0.5414
 OOA  H4C2  H  HCH2   0   0.255  -1.2211   0.8696   0.5594
 OOA  H5C1  H  HCH2   0   0.217   1.0289   0.8306   1.6971
 OOA  H5C2  H  HCH2   0   0.217   0.9994  -0.9193   1.6843
 OOA  H6C1  H  HCH2   0   0.208  -1.0863  -0.8931   3.0727
 OOA  H6C2  H  HCH2   0   0.208  -1.0561   0.8569   3.0836
 OOA  H7C1  H  HCH2   0   0.211   1.1706   0.8080   4.2269
 OOA  H7C2  H  HCH2   0   0.211   1.1340  -0.9403   4.2223
 OOA  H8C1  H  HCH3   0   0.226   0.3831  -0.0660   6.4370
 OOA  H8C2  H  HCH3   0   0.216  -0.8947   0.8609   5.6554
 OOA  H8C3  H  HCH3   0   0.216  -0.9497  -0.8992   5.6425

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  1.545  0.020  1.545
 OOA  C1  O3    deloc   1.241  0.020  1.241
 OOA  C1  O31   deloc   1.248  0.020  1.248
 OOA  C2  C3    single  1.509  0.020  1.509
 OOA  C2  H2C1  single  0.970  0.020  1.090
 OOA  C2  H2C2  single  0.970  0.020  1.090
 OOA  C3  C4    single  1.515  0.020  1.515
 OOA  C3  O1    double  1.209  0.020  1.209
 OOA  C4  C5    single  1.520  0.020  1.520
 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  1.524  0.020  1.524
 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

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    126.71  3.000
 OOA  O31   C1  C2    113.60  3.000
 OOA  O3    C1  C2    119.69  3.000
 OOA  H2C2  C2  H2C1  103.14  3.000
 OOA  H2C2  C2  C3    106.74  3.000
 OOA  H2C1  C2  C3    106.93  3.000
 OOA  H2C2  C2  C1    108.21  3.000
 OOA  H2C1  C2  C1    108.38  3.000
 OOA  C3    C2  C1    121.90  3.000
 OOA  O1    C3  C4    120.83  3.000
 OOA  O1    C3  C2    125.08  3.000
 OOA  C4    C3  C2    114.10  3.000
 OOA  H4C2  C4  H4C1  104.64  3.000
 OOA  H4C2  C4  C5    110.29  3.000
 OOA  H4C1  C4  C5    110.40  3.000
 OOA  H4C2  C4  C3    107.81  3.000
 OOA  H4C1  C4  C3    108.09  3.000
 OOA  C5    C4  C3    115.06  3.000
 OOA  H5C2  C5  H5C1  106.25  3.000
 OOA  H5C2  C5  C6    109.32  3.000
 OOA  H5C1  C5  C6    109.27  3.000
 OOA  H5C2  C5  C4    109.86  3.000
 OOA  H5C1  C5  C4    109.82  3.000
 OOA  C6    C5  C4    112.14  3.000
 OOA  H6C2  C6  H6C1  105.97  3.000
 OOA  H6C2  C6  C7    109.23  3.000
 OOA  H6C1  C6  C7    109.24  3.000
 OOA  H6C2  C6  C5    109.54  3.000
 OOA  H6C1  C6  C5    109.61  3.000
 OOA  C7    C6  C5    113.01  3.000
 OOA  H7C2  C7  H7C1  106.05  3.000
 OOA  H7C2  C7  C8    109.69  3.000
 OOA  H7C1  C7  C8    109.64  3.000
 OOA  H7C2  C7  C6    109.27  3.000
 OOA  H7C1  C7  C6    109.22  3.000
 OOA  C8    C7  C6    112.75  3.000
 OOA  H8C3  C8  H8C2  107.49  3.000
 OOA  H8C3  C8  H8C1  107.59  3.000
 OOA  H8C2  C8  H8C1  107.60  3.000
 OOA  H8C3  C8  C7    111.13  3.000
 OOA  H8C2  C8  C7    111.06  3.000
 OOA  H8C1  C8  C7    111.77  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  Var_01  C4    C3  C2  C1  -178.87  30.0  3
 OOA  Var_02  C5    C4  C3  C2   179.84  30.0  3
 OOA  Var_03  O3    C1  C2  C3    -2.02  30.0  2
 OOA  Var_04  C6    C5  C4  C3   179.58  30.0  3
 OOA  Var_05  C7    C6  C5  C4  -179.92  30.0  3
 OOA  Var_06  C8    C7  C6  C5   179.62  30.0  3
 OOA  Var_07  H8C1  C8  C7  C6   179.41  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

