# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 17:09:04 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (3R)-oct-1-en-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@@H](O)C=C
#
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
 3OL  3OL  '(3R)-oct-1-en-3-ol       '  ligand  25  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3OL
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
 3OL  C1   C  C2    0  -0.537   3.8683  -1.1487  -0.2891
 3OL  C2   C  C1    0  -0.172   2.9950  -0.4237   0.3982
 3OL  C3   C  CH1   0  -0.022   1.8026   0.2628  -0.2049
 3OL  O1   O  OH1   0  -0.667   1.8764   1.6651  -0.0091
 3OL  C4   C  CH2   0  -0.459   0.5020  -0.3277   0.3339
 3OL  C5   C  CH2   0  -0.412  -0.7536   0.2762  -0.2829
 3OL  C6   C  CH2   0  -0.407  -2.0318  -0.3623   0.2458
 3OL  C7   C  CH2   0  -0.419  -3.2950   0.2201  -0.3756
 3OL  C8   C  CH3   0  -0.662  -4.5686  -0.4180   0.1606
 3OL  H11  H  H     0   0.240   4.7062  -1.6385   0.1896
 3OL  H12  H  H     0   0.236   3.7760  -1.2835  -1.3610
 3OL  H21  H  H     0   0.246   3.1180  -0.3126   1.4740
 3OL  H31  H  HCH1  0   0.229   1.8271   0.1169  -1.2902
 3OL  HO1  H  HOH1  0   0.442   1.7315   1.8474   0.9260
 3OL  H41  H  HCH2  0   0.229   0.5155  -1.4062   0.1485
 3OL  H42  H  HCH2  0   0.219   0.4737  -0.2123   1.4248
 3OL  H51  H  HCH2  0   0.214  -0.7830   1.3528  -0.0937
 3OL  H52  H  HCH2  0   0.210  -0.7131   0.1583  -1.3717
 3OL  H61  H  HCH2  0   0.207  -2.0028  -1.4425   0.0640
 3OL  H62  H  HCH2  0   0.208  -2.0748  -0.2419   1.3344
 3OL  H71  H  HCH2  0   0.210  -3.3217   1.2995  -0.1956
 3OL  H72  H  HCH2  0   0.211  -3.2524   0.0968  -1.4622
 3OL  H81  H  HCH3  0   0.226  -5.4582   0.0149  -0.2983
 3OL  H82  H  HCH3  0   0.216  -4.5851  -1.4919  -0.0353
 3OL  H83  H  HCH3  0   0.216  -4.6541  -0.2817   1.2404

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
 3OL  C1  C2   double  1.327  0.020  1.327
 3OL  C1  H11  single  0.930  0.020  1.080
 3OL  C1  H12  single  0.930  0.020  1.080
 3OL  C2  C3   single  1.502  0.020  1.502
 3OL  C2  H21  single  0.930  0.020  1.080
 3OL  C3  O1   single  1.418  0.020  1.418
 3OL  C3  C4   single  1.527  0.020  1.527
 3OL  C3  H31  single  0.970  0.020  1.090
 3OL  O1  HO1  single  0.850  0.020  0.980
 3OL  C4  C5   single  1.524  0.020  1.524
 3OL  C4  H41  single  0.970  0.020  1.090
 3OL  C4  H42  single  0.970  0.020  1.090
 3OL  C5  C6   single  1.523  0.020  1.523
 3OL  C5  H51  single  0.970  0.020  1.090
 3OL  C5  H52  single  0.970  0.020  1.090
 3OL  C6  C7   single  1.523  0.020  1.523
 3OL  C6  H61  single  0.970  0.020  1.090
 3OL  C6  H62  single  0.970  0.020  1.090
 3OL  C7  C8   single  1.522  0.020  1.522
 3OL  C7  H71  single  0.970  0.020  1.090
 3OL  C7  H72  single  0.970  0.020  1.090
 3OL  C8  H81  single  0.970  0.020  1.090
 3OL  C8  H82  single  0.970  0.020  1.090
 3OL  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
 3OL  H12  C1  H11  116.55  3.000
 3OL  H12  C1  C2   121.60  3.000
 3OL  H11  C1  C2   121.85  3.000
 3OL  H21  C2  C3   116.09  3.000
 3OL  H21  C2  C1   119.56  3.000
 3OL  C3   C2  C1   124.34  3.000
 3OL  H31  C3  C4   108.50  3.000
 3OL  H31  C3  O1   105.51  3.000
 3OL  C4   C3  O1   112.22  3.000
 3OL  H31  C3  C2   108.61  3.000
 3OL  C4   C3  C2   110.96  3.000
 3OL  O1   C3  C2   110.81  3.000
 3OL  HO1  O1  C3   108.26  3.000
 3OL  H42  C4  H41  105.81  3.000
 3OL  H42  C4  C5   109.85  3.000
 3OL  H41  C4  C5   109.40  3.000
 3OL  H42  C4  C3   109.40  3.000
 3OL  H41  C4  C3   108.11  3.000
 3OL  C5   C4  C3   113.95  3.000
 3OL  H52  C5  H51  106.18  3.000
 3OL  H52  C5  C6   109.31  3.000
 3OL  H51  C5  C6   109.27  3.000
 3OL  H52  C5  C4   109.22  3.000
 3OL  H51  C5  C4   110.02  3.000
 3OL  C6   C5  C4   112.63  3.000
 3OL  H62  C6  H61  105.91  3.000
 3OL  H62  C6  C7   109.30  3.000
 3OL  H61  C6  C7   109.33  3.000
 3OL  H62  C6  C5   109.36  3.000
 3OL  H61  C6  C5   109.47  3.000
 3OL  C7   C6  C5   113.20  3.000
 3OL  H72  C7  H71  105.98  3.000
 3OL  H72  C7  C8   109.58  3.000
 3OL  H71  C7  C8   109.57  3.000
 3OL  H72  C7  C6   109.25  3.000
 3OL  H71  C7  C6   109.28  3.000
 3OL  C8   C7  C6   112.95  3.000
 3OL  H83  C8  H82  107.40  3.000
 3OL  H83  C8  H81  107.62  3.000
 3OL  H82  C8  H81  107.62  3.000
 3OL  H83  C8  C7   111.20  3.000
 3OL  H82  C8  C7   111.21  3.000
 3OL  H81  C8  C7   111.59  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
 3OL  Var_01  C6   C5  C4  C3   178.33  30.0  3
 3OL  Var_02  C7   C6  C5  C4  -179.28  30.0  3
 3OL  Var_03  C8   C7  C6  C5  -179.78  30.0  3
 3OL  Var_04  H11  C1  C2  C3  -179.07   0.0  2
 3OL  Var_05  H81  C8  C7  C6   179.99  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
 3OL  chir_01  C3  C2  O1  C4  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
 3OL  plan-1  C1   0.020
 3OL  plan-1  C2   0.020
 3OL  plan-1  C3   0.020
 3OL  plan-1  H11  0.020
 3OL  plan-1  H12  0.020
 3OL  plan-1  H21  0.020

