# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:20:19 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: octanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(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
 OCA  OCA  'octanoic acid            '  ligand  25  10  .  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_OCA
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
 OCA  C1   C  C      0   0.408  -5.6645   2.3980   6.1801
 OCA  C2   C  CH2    0  -0.577  -5.9504   1.5592   4.9223
 OCA  C3   C  CH2    0  -0.402  -4.9487   1.6890   3.7859
 OCA  C4   C  CH2    0  -0.407  -5.3301   0.8559   2.5679
 OCA  C5   C  CH2    0  -0.409  -4.3273   0.9535   1.4244
 OCA  C6   C  CH2    0  -0.404  -4.7293   0.1376   0.2021
 OCA  C7   C  CH2    0  -0.418  -3.7256   0.2200  -0.9416
 OCA  C8   C  CH3    0  -0.662  -4.1425  -0.5961  -2.1575
 OCA  O1   O  O      0  -0.611  -4.7858   3.2800   6.1076
 OCA  O2   O  OC    -1  -0.635  -6.3605   2.1344   7.1844
 OCA  H21  H  HCH2   0   0.210  -6.0418   0.5089   5.2202
 OCA  H22  H  HCH2   0   0.217  -6.9479   1.8362   4.5577
 OCA  H31  H  HCH2   0   0.198  -3.9543   1.3877   4.1322
 OCA  H32  H  HCH2   0   0.201  -4.8588   2.7383   3.4921
 OCA  H41  H  HCH2   0   0.201  -6.3175   1.1690   2.2085
 OCA  H42  H  HCH2   0   0.201  -5.4379  -0.1940   2.8632
 OCA  H51  H  HCH2   0   0.203  -4.2071   2.0033   1.1347
 OCA  H52  H  HCH2   0   0.204  -3.3433   0.6227   1.7758
 OCA  H61  H  HCH2   0   0.204  -4.8600  -0.9104   0.4942
 OCA  H62  H  HCH2   0   0.204  -5.7098   0.4752  -0.1531
 OCA  H71  H  HCH2   0   0.209  -3.5947   1.2669  -1.2330
 OCA  H72  H  HCH2   0   0.209  -2.7463  -0.1201  -0.5903
 OCA  H81  H  HCH3   0   0.215  -4.2451  -1.6538  -1.9073
 OCA  H82  H  HCH3   0   0.225  -3.4119  -0.5178  -2.9634
 OCA  H83  H  HCH3   0   0.215  -5.1037  -0.2576  -2.5498

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
 OCA  C1  C2   single  1.539  0.020  1.539
 OCA  C1  O1   deloc   1.247  0.020  1.247
 OCA  C1  O2   deloc   1.250  0.020  1.250
 OCA  C2  C3   single  1.520  0.020  1.520
 OCA  C2  H21  single  0.970  0.020  1.090
 OCA  C2  H22  single  0.970  0.020  1.090
 OCA  C3  C4   single  1.524  0.020  1.524
 OCA  C3  H31  single  0.970  0.020  1.090
 OCA  C3  H32  single  0.970  0.020  1.090
 OCA  C4  C5   single  1.524  0.020  1.524
 OCA  C4  H41  single  0.970  0.020  1.090
 OCA  C4  H42  single  0.970  0.020  1.090
 OCA  C5  C6   single  1.524  0.020  1.524
 OCA  C5  H51  single  0.970  0.020  1.090
 OCA  C5  H52  single  0.970  0.020  1.090
 OCA  C6  C7   single  1.524  0.020  1.524
 OCA  C6  H61  single  0.970  0.020  1.090
 OCA  C6  H62  single  0.970  0.020  1.090
 OCA  C7  C8   single  1.523  0.020  1.523
 OCA  C7  H71  single  0.970  0.020  1.090
 OCA  C7  H72  single  0.970  0.020  1.090
 OCA  C8  H81  single  0.970  0.020  1.090
 OCA  C8  H82  single  0.970  0.020  1.090
 OCA  C8  H83  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
 OCA  O2   C1  O1   126.03  3.000
 OCA  O2   C1  C2   116.00  3.000
 OCA  O1   C1  C2   117.97  3.000
 OCA  H22  C2  H21  104.86  3.000
 OCA  H22  C2  C3   109.20  3.000
 OCA  H21  C2  C3   109.88  3.000
 OCA  H22  C2  C1   107.63  3.000
 OCA  H21  C2  C1   108.42  3.000
 OCA  C3   C2  C1   116.24  3.000
 OCA  H32  C3  H31  105.92  3.000
 OCA  H32  C3  C4   109.29  3.000
 OCA  H31  C3  C4   109.24  3.000
 OCA  H32  C3  C2   109.69  3.000
 OCA  H31  C3  C2   109.77  3.000
 OCA  C4   C3  C2   112.69  3.000
 OCA  H42  C4  H41  105.86  3.000
 OCA  H42  C4  C5   109.16  3.000
 OCA  H41  C4  C5   109.17  3.000
 OCA  H42  C4  C3   109.44  3.000
 OCA  H41  C4  C3   109.35  3.000
 OCA  C5   C4  C3   113.57  3.000
 OCA  H52  C5  H51  105.99  3.000
 OCA  H52  C5  C6   109.42  3.000
 OCA  H51  C5  C6   109.26  3.000
 OCA  H52  C5  C4   109.33  3.000
 OCA  H51  C5  C4   109.39  3.000
 OCA  C6   C5  C4   113.21  3.000
 OCA  H62  C6  H61  105.91  3.000
 OCA  H62  C6  C7   109.23  3.000
 OCA  H61  C6  C7   109.29  3.000
 OCA  H62  C6  C5   109.33  3.000
 OCA  H61  C6  C5   109.25  3.000
 OCA  C7   C6  C5   113.54  3.000
 OCA  H72  C7  H71  106.00  3.000
 OCA  H72  C7  C8   109.56  3.000
 OCA  H71  C7  C8   109.43  3.000
 OCA  H72  C7  C6   109.37  3.000
 OCA  H71  C7  C6   109.29  3.000
 OCA  C8   C7  C6   112.95  3.000
 OCA  H83  C8  H82  107.57  3.000
 OCA  H83  C8  H81  107.46  3.000
 OCA  H82  C8  H81  107.57  3.000
 OCA  H83  C8  C7   111.21  3.000
 OCA  H82  C8  C7   111.60  3.000
 OCA  H81  C8  C7   111.23  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
 OCA  Var_01  C4   C3  C2  C1  -178.37  30.0  3
 OCA  Var_02  C5   C4  C3  C2  -179.06  30.0  3
 OCA  Var_03  O1   C1  C2  C3    11.86  30.0  2
 OCA  Var_04  C6   C5  C4  C3  -178.96  30.0  3
 OCA  Var_05  C7   C6  C5  C4  -179.49  30.0  3
 OCA  Var_06  C8   C7  C6  C5  -179.81  30.0  3
 OCA  Var_07  H81  C8  C7  C6   -60.14  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
 OCA  plan-1  C1  0.020
 OCA  plan-1  C2  0.020
 OCA  plan-1  O1  0.020
 OCA  plan-1  O2  0.020

