# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:49:29 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (3R)-3,7-dimethyloct-6-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CCO)CCC=C(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
 ODM  ODM  (3R)-3,7-dimethyloct-6-en-1-ol  ligand  31  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ODM
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
 ODM  CAA  C  CH3   0  -0.706  5.8261  52.1621  32.6026
 ODM  CAB  C  C     0   0.079  6.7051  50.9980  32.9601
 ODM  CAE  C  CH3   0  -0.720  7.9503  51.3717  33.7090
 ODM  CAC  C  C1    0  -0.252  6.3677  49.7515  32.6193
 ODM  CAF  C  CH2   0  -0.498  7.1116  48.4836  32.9050
 ODM  CAG  C  CH2   0  -0.395  6.4137  47.6448  33.9794
 ODM  CAH  C  CH1   0  -0.239  7.1152  46.3287  34.3280
 ODM  CAD  C  CH3   0  -0.663  6.4872  45.7232  35.5819
 ODM  CAI  C  CH2   0  -0.448  7.1010  45.3475  33.1538
 ODM  CAJ  C  CH2   0  -0.140  7.8869  44.0756  33.4141
 ODM  OAK  O  OH1   0  -0.677  7.9394  43.3212  32.2196
 ODM  H1   H  HCH3  0   0.229  6.3721  52.8964  32.0043
 ODM  H2   H  HCH3  0   0.235  4.9464  51.8540  32.0374
 ODM  H3   H  HCH3  0   0.230  5.4859  52.6865  33.4997
 ODM  H4   H  HCH3  0   0.234  8.5929  52.0105  33.0969
 ODM  H5   H  HCH3  0   0.233  7.6971  51.9533  34.5992
 ODM  H6   H  HCH3  0   0.239  8.5391  50.5150  34.0310
 ODM  H7   H  H     0   0.218  5.4268  49.6165  32.0893
 ODM  H8   H  HCH2  0   0.231  7.1864  47.9094  31.9766
 ODM  H9   H  HCH2  0   0.226  8.1382  48.6851  33.2195
 ODM  H10  H  HCH2  0   0.221  6.3427  48.2513  34.8876
 ODM  H11  H  HCH2  0   0.210  5.3818  47.4377  33.6725
 ODM  H12  H  HCH1  0   0.209  8.1626  46.5650  34.5578
 ODM  H13  H  HCH3  0   0.227  6.4890  46.4416  36.4034
 ODM  H14  H  HCH3  0   0.214  5.4497  45.4322  35.3997
 ODM  H15  H  HCH3  0   0.229  7.0228  44.8379  35.9250
 ODM  H16  H  HCH2  0   0.230  7.5273  45.8294  32.2696
 ODM  H17  H  HCH2  0   0.213  6.0636  45.0948  32.9058
 ODM  H18  H  HCH2  0   0.193  7.4190  43.4978  34.2204
 ODM  H19  H  HCH2  0   0.185  8.8955  44.3417  33.7609
 ODM  H20  H  HOH1  0   0.451  8.3985  42.4982  32.4081

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
 ODM  OAK  CAJ  single  1.414  0.020  1.414
 ODM  CAC  CAB  double  1.336  0.020  1.336
 ODM  CAC  CAF  single  1.498  0.020  1.498
 ODM  CAB  CAA  single  1.502  0.020  1.502
 ODM  CAB  CAE  single  1.500  0.020  1.500
 ODM  CAF  CAG  single  1.531  0.020  1.531
 ODM  CAI  CAJ  single  1.518  0.020  1.518
 ODM  CAI  CAH  single  1.530  0.020  1.530
 ODM  CAG  CAH  single  1.531  0.020  1.531
 ODM  CAH  CAD  single  1.528  0.020  1.528
 ODM  CAA  H1   single  0.970  0.020  1.090
 ODM  CAA  H2   single  0.970  0.020  1.090
 ODM  CAA  H3   single  0.970  0.020  1.090
 ODM  CAE  H4   single  0.970  0.020  1.090
 ODM  CAE  H5   single  0.970  0.020  1.090
 ODM  CAE  H6   single  0.970  0.020  1.090
 ODM  CAC  H7   single  0.930  0.020  1.080
 ODM  CAF  H8   single  0.970  0.020  1.090
 ODM  CAF  H9   single  0.970  0.020  1.090
 ODM  CAG  H10  single  0.970  0.020  1.090
 ODM  CAG  H11  single  0.970  0.020  1.090
 ODM  CAH  H12  single  0.970  0.020  1.090
 ODM  CAD  H13  single  0.970  0.020  1.090
 ODM  CAD  H14  single  0.970  0.020  1.090
 ODM  CAD  H15  single  0.970  0.020  1.090
 ODM  CAI  H16  single  0.970  0.020  1.090
 ODM  CAI  H17  single  0.970  0.020  1.090
 ODM  CAJ  H18  single  0.970  0.020  1.090
 ODM  CAJ  H19  single  0.970  0.020  1.090
 ODM  OAK  H20  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
 ODM  H3   CAA  H2   108.05  3.000
 ODM  H3   CAA  H1   106.39  3.000
 ODM  H2   CAA  H1   108.00  3.000
 ODM  H3   CAA  CAB  111.01  3.000
 ODM  H2   CAA  CAB  112.13  3.000
 ODM  H1   CAA  CAB  111.01  3.000
 ODM  CAC  CAB  CAE  124.72  3.000
 ODM  CAE  CAB  CAA  114.30  3.000
 ODM  CAC  CAB  CAA  120.98  3.000
 ODM  H6   CAE  H5   107.65  3.000
 ODM  H6   CAE  H4   107.91  3.000
 ODM  H5   CAE  H4   106.33  3.000
 ODM  H6   CAE  CAB  113.62  3.000
 ODM  H5   CAE  CAB  110.29  3.000
 ODM  H4   CAE  CAB  110.72  3.000
 ODM  H7   CAC  CAF  114.67  3.000
 ODM  H7   CAC  CAB  117.29  3.000
 ODM  CAF  CAC  CAB  128.02  3.000
 ODM  H9   CAF  H8   106.07  3.000
 ODM  H9   CAF  CAG  109.11  3.000
 ODM  H8   CAF  CAG  109.82  3.000
 ODM  H9   CAF  CAC  111.44  3.000
 ODM  H8   CAF  CAC  108.44  3.000
 ODM  CAG  CAF  CAC  111.79  3.000
 ODM  H11  CAG  H10  106.02  3.000
 ODM  H11  CAG  CAH  109.42  3.000
 ODM  H10  CAG  CAH  108.49  3.000
 ODM  H11  CAG  CAF  109.63  3.000
 ODM  H10  CAG  CAF  107.95  3.000
 ODM  CAH  CAG  CAF  114.94  3.000
 ODM  H12  CAH  CAI  107.90  3.000
 ODM  H12  CAH  CAD  107.80  3.000
 ODM  CAI  CAH  CAD  111.83  3.000
 ODM  H12  CAH  CAG  107.44  3.000
 ODM  CAD  CAH  CAG  109.83  3.000
 ODM  CAI  CAH  CAG  111.85  3.000
 ODM  H15  CAD  H14  107.61  3.000
 ODM  H15  CAD  H13  107.27  3.000
 ODM  H14  CAD  H13  107.60  3.000
 ODM  H15  CAD  CAH  112.23  3.000
 ODM  H14  CAD  CAH  111.04  3.000
 ODM  H13  CAD  CAH  110.88  3.000
 ODM  H17  CAI  H16  106.71  3.000
 ODM  H17  CAI  CAJ  109.62  3.000
 ODM  H16  CAI  CAJ  107.82  3.000
 ODM  H17  CAI  CAH  109.28  3.000
 ODM  H16  CAI  CAH  109.52  3.000
 ODM  CAJ  CAI  CAH  113.64  3.000
 ODM  H19  CAJ  H18  106.68  3.000
 ODM  H19  CAJ  OAK  111.20  3.000
 ODM  H18  CAJ  OAK  110.85  3.000
 ODM  H19  CAJ  CAI  109.05  3.000
 ODM  H18  CAJ  CAI  110.29  3.000
 ODM  OAK  CAJ  CAI  108.75  3.000
 ODM  H20  OAK  CAJ  108.00  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
 ODM  Var_01  CAF  CAC  CAB  CAA  -179.28   0.0  2
 ODM  Var_02  CAG  CAF  CAC  CAB   107.39  30.0  3
 ODM  Var_03  CAH  CAG  CAF  CAC   179.98  30.0  3
 ODM  Var_04  OAK  CAJ  CAI  CAH  -173.12  30.0  3
 ODM  Var_05  H4   CAE  CAB  CAA   -62.94  30.0  3
 ODM  Var_06  H1   CAA  CAB  CAE    57.58  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
 ODM  chir_01  CAH  CAI  CAG  CAD  negativ

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
 ODM  plan-1  CAA  0.020
 ODM  plan-1  CAB  0.020
 ODM  plan-1  CAE  0.020
 ODM  plan-1  CAC  0.020
 ODM  plan-1  CAF  0.020
 ODM  plan-1  H7   0.020

