# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:57:24 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: nonan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCO
#
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
 F09  F09  'nonan-1-ol               '  ligand  30  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F09
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
 F09  C1   C  CH3   0  -0.662  -0.3145  -0.0198   5.7728
 F09  C2   C  CH2   0  -0.419   0.5173  -0.0052   4.4978
 F09  C3   C  CH2   0  -0.406  -0.3385  -0.0097   3.2366
 F09  C4   C  CH2   0  -0.412   0.4778   0.0023   1.9502
 F09  C5   C  CH2   0  -0.411  -0.3840   0.0020   0.6937
 F09  C6   C  CH2   0  -0.410   0.4283   0.0057  -0.5955
 F09  C7   C  CH2   0  -0.424  -0.4401   0.0055  -1.8474
 F09  C8   C  CH2   0  -0.453   0.3709   0.0016  -3.1374
 F09  C9   C  CH2   0  -0.138  -0.5167   0.0059  -4.3662
 F09  OXT  O  OH1   0  -0.676   0.2919  -0.0136  -5.5242
 F09  H11  H  HCH3  0   0.225   0.3124  -0.0156   6.6652
 F09  H12  H  HCH3  0   0.215  -0.9685   0.8530   5.8252
 F09  H13  H  HCH3  0   0.215  -0.9476  -0.9082   5.8186
 F09  H21  H  HCH2  0   0.210   1.1659   0.8765   4.4911
 F09  H22  H  HCH2  0   0.210   1.1851  -0.8723   4.4841
 F09  H31  H  HCH2  0   0.206  -0.9898  -0.8913   3.2450
 F09  H32  H  HCH2  0   0.206  -1.0068   0.8590   3.2509
 F09  H41  H  HCH2  0   0.206   1.1313   0.8820   1.9423
 F09  H42  H  HCH2  0   0.206   1.1430  -0.8685   1.9341
 F09  H51  H  HCH2  0   0.207  -1.0414  -0.8749   0.7052
 F09  H52  H  HCH2  0   0.207  -1.0457   0.8754   0.7077
 F09  H61  H  HCH2  0   0.208   1.0852   0.8828  -0.6090
 F09  H62  H  HCH2  0   0.208   1.0894  -0.8680  -0.6115
 F09  H71  H  HCH2  0   0.211  -1.1003  -0.8688  -1.8284
 F09  H72  H  HCH2  0   0.211  -1.0970   0.8822  -1.8306
 F09  H81  H  HCH2  0   0.217   1.0280   0.8772  -3.1597
 F09  H82  H  HCH2  0   0.217   1.0191  -0.8806  -3.1598
 F09  H91  H  HCH2  0   0.186  -1.1849  -0.8653  -4.3308
 F09  H92  H  HCH2  0   0.186  -1.1599   0.8961  -4.3430
 F09  HXT  H  HOH1  0   0.451  -0.2845  -0.0074  -6.2933

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
 F09  C1   C2   single  1.522  0.020  1.522
 F09  C1   H11  single  0.970  0.020  1.090
 F09  C1   H12  single  0.970  0.020  1.090
 F09  C1   H13  single  0.970  0.020  1.090
 F09  C2   C3   single  1.524  0.020  1.524
 F09  C2   H21  single  0.970  0.020  1.090
 F09  C2   H22  single  0.970  0.020  1.090
 F09  C3   C4   single  1.524  0.020  1.524
 F09  C3   H31  single  0.970  0.020  1.090
 F09  C3   H32  single  0.970  0.020  1.090
 F09  C4   C5   single  1.524  0.020  1.524
 F09  C4   H41  single  0.970  0.020  1.090
 F09  C4   H42  single  0.970  0.020  1.090
 F09  C5   C6   single  1.524  0.020  1.524
 F09  C5   H51  single  0.970  0.020  1.090
 F09  C5   H52  single  0.970  0.020  1.090
 F09  C6   C7   single  1.524  0.020  1.524
 F09  C6   H61  single  0.970  0.020  1.090
 F09  C6   H62  single  0.970  0.020  1.090
 F09  C7   C8   single  1.524  0.020  1.524
 F09  C7   H71  single  0.970  0.020  1.090
 F09  C7   H72  single  0.970  0.020  1.090
 F09  C8   C9   single  1.516  0.020  1.516
 F09  C8   H81  single  0.970  0.020  1.090
 F09  C8   H82  single  0.970  0.020  1.090
 F09  C9   OXT  single  1.412  0.020  1.412
 F09  C9   H91  single  0.970  0.020  1.090
 F09  C9   H92  single  0.970  0.020  1.090
 F09  OXT  HXT  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
 F09  H13  C1   H12  107.52  3.000
 F09  H13  C1   H11  107.58  3.000
 F09  H12  C1   H11  107.58  3.000
 F09  H13  C1   C2   111.08  3.000
 F09  H12  C1   C2   111.09  3.000
 F09  H11  C1   C2   111.79  3.000
 F09  H22  C2   H21  106.05  3.000
 F09  H22  C2   C3   109.26  3.000
 F09  H21  C2   C3   109.27  3.000
 F09  H22  C2   C1   109.65  3.000
 F09  H21  C2   C1   109.67  3.000
 F09  C3   C2   C1   112.72  3.000
 F09  H32  C3   H31  105.96  3.000
 F09  H32  C3   C4   109.36  3.000
 F09  H31  C3   C4   109.34  3.000
 F09  H32  C3   C2   109.22  3.000
 F09  H31  C3   C2   109.25  3.000
 F09  C4   C3   C2   113.44  3.000
 F09  H42  C4   H41  106.01  3.000
 F09  H42  C4   C5   109.33  3.000
 F09  H41  C4   C5   109.35  3.000
 F09  H42  C4   C3   109.36  3.000
 F09  H41  C4   C3   109.38  3.000
 F09  C5   C4   C3   113.16  3.000
 F09  H52  C5   H51  105.98  3.000
 F09  H52  C5   C6   109.31  3.000
 F09  H51  C5   C6   109.31  3.000
 F09  H52  C5   C4   109.32  3.000
 F09  H51  C5   C4   109.32  3.000
 F09  C6   C5   C4   113.34  3.000
 F09  H62  C6   H61  106.04  3.000
 F09  H62  C6   C7   109.37  3.000
 F09  H61  C6   C7   109.37  3.000
 F09  H62  C6   C5   109.39  3.000
 F09  H61  C6   C5   109.38  3.000
 F09  C7   C6   C5   113.04  3.000
 F09  H72  C7   H71  106.07  3.000
 F09  H72  C7   C8   109.52  3.000
 F09  H71  C7   C8   109.47  3.000
 F09  H72  C7   C6   109.21  3.000
 F09  H71  C7   C6   109.23  3.000
 F09  C8   C7   C6   113.10  3.000
 F09  H82  C8   H81  106.78  3.000
 F09  H82  C8   C9   109.41  3.000
 F09  H81  C8   C9   109.43  3.000
 F09  H82  C8   C7   109.54  3.000
 F09  H81  C8   C7   109.55  3.000
 F09  C9   C8   C7   112.00  3.000
 F09  H92  C9   H91  106.61  3.000
 F09  H92  C9   OXT  111.33  3.000
 F09  H91  C9   OXT  111.33  3.000
 F09  H92  C9   C8   109.15  3.000
 F09  H91  C9   C8   109.13  3.000
 F09  OXT  C9   C8   109.23  3.000
 F09  HXT  OXT  C9   108.22  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
 F09  Var_01  C4   C3  C2  C1  -179.90  30.0  3
 F09  Var_02  C5   C4  C3  C2  -179.83  30.0  3
 F09  Var_03  C6   C5  C4  C3  -179.67  30.0  3
 F09  Var_04  C7   C6  C5  C4  -180.00  30.0  3
 F09  Var_05  C8   C7  C6  C5  -179.69  30.0  3
 F09  Var_06  C9   C8  C7  C6  -179.82  30.0  3
 F09  Var_07  OXT  C9  C8  C7  -179.33  30.0  3
 F09  Var_08  H11  C1  C2  C3  -179.96  30.0  3

