# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:39:14 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2S)-2-hydroxyoctanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[C@H](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
 HOC  HOC  '(2S)-2-hydroxyoctanoic acid'  ligand  27  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HOC
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
 HOC  C8   C  CH3   0  -0.662   5.6837   0.0251  -0.1195
 HOC  C7   C  CH2   0  -0.420   4.3637  -0.5158   0.4116
 HOC  OH   O  OH1   0  -0.652  -2.0083   1.7557  -0.1476
 HOC  C1   C  C     0   0.507  -3.1941  -0.3216   0.0636
 HOC  C2   C  CH1   0  -0.066  -1.9322   0.3841  -0.4076
 HOC  C3   C  CH2   0  -0.472  -0.6980  -0.2803   0.2106
 HOC  C4   C  CH2   0  -0.412   0.6114   0.3070  -0.2994
 HOC  C5   C  CH2   0  -0.414   1.8262  -0.3764   0.3159
 HOC  C6   C  CH2   0  -0.407   3.1496   0.1656  -0.2074
 HOC  O1B  O  O     0  -0.438  -3.9847   0.1506   0.8401
 HOC  H81  H  HCH3  0   0.216   5.7823   1.0933   0.0826
 HOC  H82  H  HCH3  0   0.226   6.5366  -0.4775   0.3379
 HOC  H83  H  HCH3  0   0.216   5.7600  -0.1114  -1.2001
 HOC  H71  H  HCH2  0   0.211   4.3069  -1.5928   0.2251
 HOC  H72  H  HCH2  0   0.211   4.3292  -0.3962   1.4989
 HOC  HOH  H  HOH1  0   0.447  -2.0369   1.8910   0.8061
 HOC  H2   H  HCH1  0   0.269  -1.8743   0.2784  -1.4959
 HOC  H31  H  HCH2  0   0.242  -0.7189  -1.3510  -0.0073
 HOC  H32  H  HCH2  0   0.235  -0.7475  -0.1895   1.3022
 HOC  H41  H  HCH2  0   0.221   0.6510   1.3786  -0.0872
 HOC  H42  H  HCH2  0   0.216   0.6508   0.2070  -1.3896
 HOC  H51  H  HCH2  0   0.210   1.7735  -1.4537   0.1233
 HOC  H52  H  HCH2  0   0.211   1.7919  -0.2633   1.4051
 HOC  H61  H  HCH2  0   0.207   3.2033   1.2435  -0.0183
 HOC  H62  H  HCH2  0   0.207   3.1851   0.0490  -1.2965
 HOC  H1A  H  HOH1  0   0.484  -4.0984  -1.9757  -0.1188
 HOC  O1A  O  OH1   0  -0.591  -3.3091  -1.5323  -0.4648

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
 HOC  C8   C7   single  1.522  0.020  1.522
 HOC  C8   H81  single  0.970  0.020  1.090
 HOC  C8   H82  single  0.970  0.020  1.090
 HOC  C8   H83  single  0.970  0.020  1.090
 HOC  C7   C6   single  1.524  0.020  1.524
 HOC  C7   H71  single  0.970  0.020  1.090
 HOC  C7   H72  single  0.970  0.020  1.090
 HOC  OH   C2   single  1.398  0.020  1.398
 HOC  OH   HOH  single  0.850  0.020  0.980
 HOC  C1   C2   single  1.521  0.020  1.521
 HOC  C1   O1A  single  1.326  0.020  1.326
 HOC  C1   O1B  double  1.205  0.020  1.205
 HOC  C2   C3   single  1.532  0.020  1.532
 HOC  C2   H2   single  0.970  0.020  1.090
 HOC  C3   C4   single  1.523  0.020  1.523
 HOC  C3   H31  single  0.970  0.020  1.090
 HOC  C3   H32  single  0.970  0.020  1.090
 HOC  C4   C5   single  1.523  0.020  1.523
 HOC  C4   H41  single  0.970  0.020  1.090
 HOC  C4   H42  single  0.970  0.020  1.090
 HOC  C5   C6   single  1.523  0.020  1.523
 HOC  C5   H51  single  0.970  0.020  1.090
 HOC  C5   H52  single  0.970  0.020  1.090
 HOC  C6   H61  single  0.970  0.020  1.090
 HOC  C6   H62  single  0.970  0.020  1.090
 HOC  O1A  H1A  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
 HOC  H83  C8   H82  107.63  3.000
 HOC  H83  C8   H81  107.41  3.000
 HOC  H82  C8   H81  107.62  3.000
 HOC  H83  C8   C7   111.19  3.000
 HOC  H82  C8   C7   111.60  3.000
 HOC  H81  C8   C7   111.19  3.000
 HOC  H72  C7   H71  105.98  3.000
 HOC  H72  C7   C6   109.25  3.000
 HOC  H71  C7   C6   109.24  3.000
 HOC  H72  C7   C8   109.58  3.000
 HOC  H71  C7   C8   109.59  3.000
 HOC  C6   C7   C8   112.97  3.000
 HOC  HOH  OH   C2   108.87  3.000
 HOC  O1B  C1   O1A  123.91  3.000
 HOC  O1B  C1   C2   124.23  3.000
 HOC  O1A  C1   C2   111.85  3.000
 HOC  H2   C2   C3   108.46  3.000
 HOC  H2   C2   C1   107.88  3.000
 HOC  C3   C2   C1   110.01  3.000
 HOC  H2   C2   OH   106.40  3.000
 HOC  C3   C2   OH   113.22  3.000
 HOC  C1   C2   OH   110.64  3.000
 HOC  H32  C3   H31  106.19  3.000
 HOC  H32  C3   C4   109.89  3.000
 HOC  H31  C3   C4   109.12  3.000
 HOC  H32  C3   C2   109.23  3.000
 HOC  H31  C3   C2   109.21  3.000
 HOC  C4   C3   C2   112.97  3.000
 HOC  H42  C4   H41  106.34  3.000
 HOC  H42  C4   C5   109.41  3.000
 HOC  H41  C4   C5   109.42  3.000
 HOC  H42  C4   C3   109.20  3.000
 HOC  H41  C4   C3   110.13  3.000
 HOC  C5   C4   C3   112.16  3.000
 HOC  H52  C5   H51  105.95  3.000
 HOC  H52  C5   C6   109.39  3.000
 HOC  H51  C5   C6   109.35  3.000
 HOC  H52  C5   C4   109.28  3.000
 HOC  H51  C5   C4   109.38  3.000
 HOC  C6   C5   C4   113.24  3.000
 HOC  H62  C6   H61  105.94  3.000
 HOC  H62  C6   C5   109.37  3.000
 HOC  H61  C6   C5   109.47  3.000
 HOC  H62  C6   C7   109.29  3.000
 HOC  H61  C6   C7   109.32  3.000
 HOC  C5   C6   C7   113.19  3.000
 HOC  H1A  O1A  C1   110.24  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
 HOC  CONST_01  H1A  O1A  C1  C2   180.00   0.0  0
 HOC  Var_01    C5   C6   C7  C8   179.74  30.0  3
 HOC  Var_02    C4   C5   C6  C7   179.83  30.0  1
 HOC  Var_03    C5   C4   C3  C2  -179.40  30.0  3
 HOC  Var_04    C6   C5   C4  C3   178.36  30.0  3
 HOC  Var_05    H81  C8   C7  C6    59.82  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HOC  chir_01  C2  OH  C1  C3  positiv

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
 HOC  plan-1  C1   0.020
 HOC  plan-1  C2   0.020
 HOC  plan-1  O1B  0.020
 HOC  plan-1  H1A  0.020
 HOC  plan-1  O1A  0.020

