# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:49:42 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (6R)-2,6-dimethyloct-7-en-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(C)(C)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
 DHM  DHM  (6R)-2,6-dimethyloct-7-en-2-ol  ligand  31  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DHM
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
 DHM  C7    C  C2    0  -0.551  -1.1234   0.2223  -4.5560
 DHM  C6    C  C1    0  -0.122  -0.3250  -0.3897  -3.6895
 DHM  C5    C  CH1   0  -0.302   0.2783   0.2362  -2.4673
 DHM  C4    C  CH2   0  -0.398  -0.2941  -0.4372  -1.2128
 DHM  C3    C  CH2   0  -0.429   0.2138   0.1298   0.1084
 DHM  C2    C  CH2   0  -0.430  -0.4884  -0.5161   1.2964
 DHM  C1    C  CT    0   0.203  -0.0643  -0.0136   2.6835
 DHM  C8    C  CH3   0  -0.666  -0.8912  -0.7355   3.7481
 DHM  C9    C  CH3   0  -0.666   1.4187  -0.2537   2.9393
 DHM  C10   C  CH3   0  -0.660   1.8030   0.1405  -2.5352
 DHM  O1    O  OH1   0  -0.679  -0.2581   1.3925   2.7888
 DHM  H72   H  H     0   0.229  -1.4021   1.2631  -4.4359
 DHM  H71   H  H     0   0.232  -1.5309  -0.2932  -5.4164
 DHM  H61   H  H     0   0.234  -0.0739  -1.4367  -3.8512
 DHM  H5    H  HCH1  0   0.224  -0.0050   1.2950  -2.4449
 DHM  H42   H  HCH2  0   0.221  -1.3850  -0.3464  -1.2412
 DHM  H41   H  HCH2  0   0.209  -0.0800  -1.5119  -1.2532
 DHM  H32   H  HCH2  0   0.222   1.2919  -0.0282   0.1890
 DHM  H31   H  HCH2  0   0.212   0.0569   1.2124   0.1268
 DHM  H22   H  HCH2  0   0.218  -1.5712  -0.3704   1.1929
 DHM  H21   H  HCH2  0   0.216  -0.3334  -1.5996   1.2593
 DHM  H83   H  HCH3  0   0.230  -0.6205  -0.3987   4.7502
 DHM  H82   H  HCH3  0   0.225  -1.9601  -0.5556   3.6072
 DHM  H81   H  HCH3  0   0.222  -0.7342  -1.8143   3.7023
 DHM  H93   H  HCH3  0   0.223   1.6579  -1.3115   2.8259
 DHM  H92   H  HCH3  0   0.233   2.0497   0.3074   2.2490
 DHM  H91   H  HCH3  0   0.231   1.6904   0.0421   3.9542
 DHM  H103  H  HCH3  0   0.216   2.1289  -0.9026  -2.5357
 DHM  H102  H  HCH3  0   0.232   2.1830   0.6078  -3.4445
 DHM  H101  H  HCH3  0   0.233   2.2774   0.6351  -1.6875
 DHM  H1    H  HOH1  0   0.440  -1.1882   1.5800   2.6231

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
 DHM  C7   C6    double  1.328  0.020  1.328
 DHM  C7   H72   single  0.930  0.020  1.080
 DHM  C7   H71   single  0.930  0.020  1.080
 DHM  C6   C5    single  1.500  0.020  1.500
 DHM  C6   H61   single  0.930  0.020  1.080
 DHM  C5   C4    single  1.535  0.020  1.535
 DHM  C5   C10   single  1.529  0.020  1.529
 DHM  C5   H5    single  0.970  0.020  1.090
 DHM  C4   C3    single  1.525  0.020  1.525
 DHM  C4   H42   single  0.970  0.020  1.090
 DHM  C4   H41   single  0.970  0.020  1.090
 DHM  C3   C2    single  1.524  0.020  1.524
 DHM  C3   H32   single  0.970  0.020  1.090
 DHM  C3   H31   single  0.970  0.020  1.090
 DHM  C2   C1    single  1.535  0.020  1.535
 DHM  C2   H22   single  0.970  0.020  1.090
 DHM  C2   H21   single  0.970  0.020  1.090
 DHM  C1   C8    single  1.529  0.020  1.529
 DHM  C1   C9    single  1.524  0.020  1.524
 DHM  C1   O1    single  1.423  0.020  1.423
 DHM  C8   H83   single  0.970  0.020  1.090
 DHM  C8   H82   single  0.970  0.020  1.090
 DHM  C8   H81   single  0.970  0.020  1.090
 DHM  C9   H93   single  0.970  0.020  1.090
 DHM  C9   H92   single  0.970  0.020  1.090
 DHM  C9   H91   single  0.970  0.020  1.090
 DHM  C10  H103  single  0.970  0.020  1.090
 DHM  C10  H102  single  0.970  0.020  1.090
 DHM  C10  H101  single  0.970  0.020  1.090
 DHM  O1   H1    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
 DHM  H71   C7   H72   116.64  3.000
 DHM  H71   C7   C6    121.71  3.000
 DHM  H72   C7   C6    121.65  3.000
 DHM  H61   C6   C5    115.44  3.000
 DHM  H61   C6   C7    119.01  3.000
 DHM  C5    C6   C7    125.55  3.000
 DHM  H5    C5   C10   108.60  3.000
 DHM  H5    C5   C4    108.11  3.000
 DHM  C10   C5   C4    112.38  3.000
 DHM  H5    C5   C6    108.41  3.000
 DHM  C10   C5   C6    109.80  3.000
 DHM  C4    C5   C6    109.45  3.000
 DHM  H41   C4   H42   105.95  3.000
 DHM  H41   C4   C3    109.35  3.000
 DHM  H42   C4   C3    108.87  3.000
 DHM  H41   C4   C5    109.10  3.000
 DHM  H42   C4   C5    108.30  3.000
 DHM  C3    C4   C5    114.89  3.000
 DHM  H31   C3   H32   106.47  3.000
 DHM  H31   C3   C2    109.89  3.000
 DHM  H32   C3   C2    109.63  3.000
 DHM  H31   C3   C4    109.56  3.000
 DHM  H32   C3   C4    109.80  3.000
 DHM  C2    C3   C4    111.37  3.000
 DHM  H21   C2   H22   105.54  3.000
 DHM  H21   C2   C1    108.39  3.000
 DHM  H22   C2   C1    108.32  3.000
 DHM  H21   C2   C3    109.13  3.000
 DHM  H22   C2   C3    108.96  3.000
 DHM  C1    C2   C3    116.00  3.000
 DHM  O1    C1   C9    106.01  3.000
 DHM  O1    C1   C8    109.96  3.000
 DHM  C9    C1   C8    109.57  3.000
 DHM  O1    C1   C2    110.65  3.000
 DHM  C9    C1   C2    111.65  3.000
 DHM  C8    C1   C2    108.97  3.000
 DHM  H81   C8   H82   107.34  3.000
 DHM  H81   C8   H83   107.94  3.000
 DHM  H82   C8   H83   108.07  3.000
 DHM  H81   C8   C1    111.09  3.000
 DHM  H82   C8   C1    111.19  3.000
 DHM  H83   C8   C1    111.07  3.000
 DHM  H91   C9   H92   107.77  3.000
 DHM  H91   C9   H93   107.76  3.000
 DHM  H92   C9   H93   107.84  3.000
 DHM  H91   C9   C1    110.83  3.000
 DHM  H92   C9   C1    112.07  3.000
 DHM  H93   C9   C1    110.42  3.000
 DHM  H101  C10  H102  107.60  3.000
 DHM  H101  C10  H103  107.68  3.000
 DHM  H102  C10  H103  107.74  3.000
 DHM  H101  C10  C5    111.77  3.000
 DHM  H102  C10  C5    110.95  3.000
 DHM  H103  C10  C5    110.92  3.000
 DHM  H1    O1   C1    108.12  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
 DHM  Var_01  C2   C3  C4  C5   175.33  30.0  3
 DHM  Var_02  C1   C2  C3  C4  -179.53  30.0  3
 DHM  Var_03  C8   C1  C2  C3   178.43  30.0  3
 DHM  Var_04  H72  C7  C6  C5     0.29   0.0  2
 DHM  Var_05  H83  C8  C1  C2  -179.67  30.0  3
 DHM  Var_06  H93  C9  C1  C2   -56.59  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
 DHM  chir_01  C5  C6  C4  C10  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
 DHM  plan-1  C7   0.020
 DHM  plan-1  C6   0.020
 DHM  plan-1  C5   0.020
 DHM  plan-1  H72  0.020
 DHM  plan-1  H71  0.020
 DHM  plan-1  H61  0.020

