# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:26:39 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 6-methylheptan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCO
#
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
 MHN  MHN  '6-methylheptan-1-ol      '  ligand  27  9  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MHN
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
 MHN  O1   O  OH1   0  -0.676   0.3126   0.1449  -4.6248
 MHN  C8   C  CH2   0  -0.137  -0.4978  -0.0864  -3.4909
 MHN  C7   C  CH2   0  -0.453   0.3264   0.1142  -2.2348
 MHN  C6   C  CH2   0  -0.423  -0.4909  -0.1314  -0.9730
 MHN  C5   C  CH2   0  -0.418   0.2878   0.1302   0.3108
 MHN  C4   C  CH2   0  -0.394  -0.5186  -0.2116   1.5600
 MHN  C2   C  CH1   0  -0.231   0.0554   0.3325   2.8682
 MHN  C1   C  CH3   0  -0.651  -0.8558  -0.0238   4.0385
 MHN  C3   C  CH3   0  -0.657   1.4762  -0.1576   3.1286
 MHN  HO1  H  HOH1  0   0.451  -0.2310   0.0290  -5.4088
 MHN  H81  H  HCH2  0   0.185  -0.9081  -1.1057  -3.4947
 MHN  H82  H  HCH2  0   0.186  -1.3575   0.5972  -3.4709
 MHN  H71  H  HCH2  0   0.217   0.7265   1.1334  -2.2220
 MHN  H72  H  HCH2  0   0.217   1.1862  -0.5632  -2.2520
 MHN  H61  H  HCH2  0   0.212  -0.8592  -1.1630  -0.9719
 MHN  H62  H  HCH2  0   0.211  -1.3803   0.5080  -0.9845
 MHN  H51  H  HCH2  0   0.208   0.5878   1.1837   0.3412
 MHN  H52  H  HCH2  0   0.214   1.2150  -0.4502   0.2959
 MHN  H41  H  HCH2  0   0.204  -0.6195  -1.3010   1.6363
 MHN  H42  H  HCH2  0   0.211  -1.5370   0.1753   1.4422
 MHN  H2   H  HCH1  0   0.208   0.0859   1.4257   2.7851
 MHN  H11  H  HCH3  0   0.223  -0.4947   0.4113   4.9720
 MHN  H12  H  HCH3  0   0.221  -1.8744   0.3347   3.8769
 MHN  H13  H  HCH3  0   0.211  -0.9054  -1.1067   4.1781
 MHN  H31  H  HCH3  0   0.210   1.5089  -1.2487   3.1887
 MHN  H32  H  HCH3  0   0.228   2.1669   0.1518   2.3433
 MHN  H33  H  HCH3  0   0.224   1.8593   0.2353   4.0724

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
 MHN  O1  C8   single  1.413  0.020  1.413
 MHN  O1  HO1  single  0.850  0.020  0.980
 MHN  C8  C7   single  1.516  0.020  1.516
 MHN  C8  H81  single  0.970  0.020  1.090
 MHN  C8  H82  single  0.970  0.020  1.090
 MHN  C7  C6   single  1.523  0.020  1.523
 MHN  C7  H71  single  0.970  0.020  1.090
 MHN  C7  H72  single  0.970  0.020  1.090
 MHN  C6  C5   single  1.524  0.020  1.524
 MHN  C6  H61  single  0.970  0.020  1.090
 MHN  C6  H62  single  0.970  0.020  1.090
 MHN  C5  C4   single  1.526  0.020  1.526
 MHN  C5  H51  single  0.970  0.020  1.090
 MHN  C5  H52  single  0.970  0.020  1.090
 MHN  C4  C2   single  1.529  0.020  1.529
 MHN  C4  H41  single  0.970  0.020  1.090
 MHN  C4  H42  single  0.970  0.020  1.090
 MHN  C2  C1   single  1.525  0.020  1.525
 MHN  C2  C3   single  1.525  0.020  1.525
 MHN  C2  H2   single  0.970  0.020  1.090
 MHN  C1  H11  single  0.970  0.020  1.090
 MHN  C1  H12  single  0.970  0.020  1.090
 MHN  C1  H13  single  0.970  0.020  1.090
 MHN  C3  H31  single  0.970  0.020  1.090
 MHN  C3  H32  single  0.970  0.020  1.090
 MHN  C3  H33  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
 MHN  HO1  O1  C8   108.09  3.000
 MHN  H82  C8  H81  106.57  3.000
 MHN  H82  C8  C7   109.15  3.000
 MHN  H81  C8  C7   109.19  3.000
 MHN  H82  C8  O1   111.20  3.000
 MHN  H81  C8  O1   111.31  3.000
 MHN  C7   C8  O1   109.36  3.000
 MHN  H72  C7  H71  106.80  3.000
 MHN  H72  C7  C6   109.55  3.000
 MHN  H71  C7  C6   109.66  3.000
 MHN  H72  C7  C8   109.40  3.000
 MHN  H71  C7  C8   109.37  3.000
 MHN  C6   C7  C8   111.93  3.000
 MHN  H62  C6  H61  106.07  3.000
 MHN  H62  C6  C5   108.87  3.000
 MHN  H61  C6  C5   109.43  3.000
 MHN  H62  C6  C7   109.44  3.000
 MHN  H61  C6  C7   109.45  3.000
 MHN  C5   C6  C7   113.33  3.000
 MHN  H52  C5  H51  106.16  3.000
 MHN  H52  C5  C4   109.89  3.000
 MHN  H51  C5  C4   109.72  3.000
 MHN  H52  C5  C6   109.30  3.000
 MHN  H51  C5  C6   109.16  3.000
 MHN  C4   C5  C6   112.41  3.000
 MHN  H42  C4  H41  105.82  3.000
 MHN  H42  C4  C2   108.37  3.000
 MHN  H41  C4  C2   109.18  3.000
 MHN  H42  C4  C5   108.91  3.000
 MHN  H41  C4  C5   109.16  3.000
 MHN  C2   C4  C5   114.99  3.000
 MHN  H2   C2  C3   107.89  3.000
 MHN  H2   C2  C1   107.91  3.000
 MHN  C3   C2  C1   110.50  3.000
 MHN  H2   C2  C4   107.48  3.000
 MHN  C3   C2  C4   112.43  3.000
 MHN  C1   C2  C4   110.44  3.000
 MHN  H13  C1  H12  107.57  3.000
 MHN  H13  C1  H11  107.51  3.000
 MHN  H12  C1  H11  107.72  3.000
 MHN  H13  C1  C2   110.89  3.000
 MHN  H12  C1  C2   111.53  3.000
 MHN  H11  C1  C2   111.44  3.000
 MHN  H33  C3  H32  107.35  3.000
 MHN  H33  C3  H31  107.53  3.000
 MHN  H32  C3  H31  107.68  3.000
 MHN  H33  C3  C2   111.03  3.000
 MHN  H32  C3  C2   112.07  3.000
 MHN  H31  C3  C2   110.97  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
 MHN  Var_01  C6   C7  C8  O1  -179.58  30.0  3
 MHN  Var_02  C5   C6  C7  C8  -177.08  30.0  3
 MHN  Var_03  C4   C5  C6  C7  -176.14  30.0  3
 MHN  Var_04  C2   C4  C5  C6  -165.91  30.0  3
 MHN  Var_05  C1   C2  C4  C5   177.88  30.0  3
 MHN  Var_06  H11  C1  C2  C4  -176.36  30.0  3
 MHN  Var_07  H31  C3  C2  C4   -59.85  30.0  3

