# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 14:27:31 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  26  10  .  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_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   0.549  -5.5826   2.3269   6.1731
 OCA  C2   C  CH2   0  -0.579  -5.9372   1.5315   4.9480
 OCA  C3   C  CH2   0  -0.417  -4.9341   1.6646   3.8136
 OCA  C4   C  CH2   0  -0.413  -5.3443   0.8454   2.5962
 OCA  C5   C  CH2   0  -0.411  -4.3564   0.9611   1.4421
 OCA  C6   C  CH2   0  -0.406  -4.7525   0.1313   0.2274
 OCA  C7   C  CH2   0  -0.418  -3.7688   0.2498  -0.9306
 OCA  C8   C  CH3   0  -0.662  -4.1632  -0.5943  -2.1347
 OCA  O1   O  O     0  -0.447  -4.5933   3.0044   6.3029
 OCA  O2   O  OH1   0  -0.599  -6.4999   2.2002   7.1292
 OCA  H21  H  HCH2  0   0.275  -6.0431   0.4833   5.2468
 OCA  H22  H  HCH2  0   0.274  -6.9341   1.8403   4.6174
 OCA  H31  H  HCH2  0   0.224  -3.9457   1.3426   4.1527
 OCA  H32  H  HCH2  0   0.224  -4.8360   2.7155   3.5283
 OCA  H41  H  HCH2  0   0.212  -6.3364   1.1636   2.2577
 OCA  H42  H  HCH2  0   0.212  -5.4452  -0.2068   2.8838
 OCA  H51  H  HCH2  0   0.208  -4.2633   2.0123   1.1480
 OCA  H52  H  HCH2  0   0.208  -3.3622   0.6527   1.7842
 OCA  H61  H  HCH2  0   0.206  -4.8408  -0.9205   0.5214
 OCA  H62  H  HCH2  0   0.206  -5.7492   0.4347  -0.1129
 OCA  H71  H  HCH2  0   0.210  -3.6893   1.2991  -1.2315
 OCA  H72  H  HCH2  0   0.210  -2.7710  -0.0432  -0.5893
 OCA  H81  H  HCH3  0   0.215  -4.2126  -1.6536  -1.8755
 OCA  H82  H  HCH3  0   0.225  -3.4471  -0.4876  -2.9504
 OCA  H83  H  HCH3  0   0.215  -5.1439  -0.3044  -2.5174
 OCA  HO2  H  HOH1  0   0.478  -6.2418   2.7200   7.9050

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  1.503  0.020  1.503
 OCA  C1  O1   double  1.206  0.020  1.206
 OCA  C1  O2   single  1.331  0.020  1.331
 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  1.523  0.020  1.523
 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
 OCA  O2  HO2  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
 OCA  O2   C1  O1   122.78  3.000
 OCA  O2   C1  C2   111.87  3.000
 OCA  O1   C1  C2   125.34  3.000
 OCA  H22  C2  H21  105.33  3.000
 OCA  H22  C2  C3   110.54  3.000
 OCA  H21  C2  C3   110.56  3.000
 OCA  H22  C2  C1   108.16  3.000
 OCA  H21  C2  C1   107.88  3.000
 OCA  C3   C2  C1   113.97  3.000
 OCA  H32  C3  H31  106.43  3.000
 OCA  H32  C3  C4   109.41  3.000
 OCA  H31  C3  C4   109.44  3.000
 OCA  H32  C3  C2   109.77  3.000
 OCA  H31  C3  C2   109.83  3.000
 OCA  C4   C3  C2   111.81  3.000
 OCA  H42  C4  H41  106.06  3.000
 OCA  H42  C4  C5   109.36  3.000
 OCA  H41  C4  C5   109.33  3.000
 OCA  H42  C4  C3   109.36  3.000
 OCA  H41  C4  C3   109.55  3.000
 OCA  C5   C4  C3   112.95  3.000
 OCA  H52  C5  H51  106.07  3.000
 OCA  H52  C5  C6   109.37  3.000
 OCA  H51  C5  C6   109.31  3.000
 OCA  H52  C5  C4   109.29  3.000
 OCA  H51  C5  C4   109.34  3.000
 OCA  C6   C5  C4   113.20  3.000
 OCA  H62  C6  H61  106.01  3.000
 OCA  H62  C6  C7   109.24  3.000
 OCA  H61  C6  C7   109.30  3.000
 OCA  H62  C6  C5   109.47  3.000
 OCA  H61  C6  C5   109.26  3.000
 OCA  C7   C6  C5   113.30  3.000
 OCA  H72  C7  H71  106.03  3.000
 OCA  H72  C7  C8   109.53  3.000
 OCA  H71  C7  C8   109.44  3.000
 OCA  H72  C7  C6   109.31  3.000
 OCA  H71  C7  C6   109.29  3.000
 OCA  C8   C7  C6   112.99  3.000
 OCA  H83  C8  H82  107.56  3.000
 OCA  H83  C8  H81  107.47  3.000
 OCA  H82  C8  H81  107.59  3.000
 OCA  H83  C8  C7   111.27  3.000
 OCA  H82  C8  C7   111.54  3.000
 OCA  H81  C8  C7   111.22  3.000
 OCA  HO2  O2  C1   109.91  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  CONST_01  HO2  O2  C1  C2   180.00   0.0  0
 OCA  Var_01    C4   C3  C2  C1  -179.72  30.0  3
 OCA  Var_02    C5   C4  C3  C2   179.96  30.0  3
 OCA  Var_03    O1   C1  C2  C3    -1.29  30.0  2
 OCA  Var_04    C6   C5  C4  C3   179.33  30.0  3
 OCA  Var_05    C7   C6  C5  C4   179.77  30.0  3
 OCA  Var_06    C8   C7  C6  C5   179.36  30.0  3
 OCA  Var_07    H81  C8  C7  C6   -60.21  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
 OCA  plan-1  HO2  0.020

