# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:34:52 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: hexane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC
#
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
 HEX  HEX  'hexane                   '  ligand  20  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HEX
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
 HEX  C1   C  CH3   0  -0.662  -0.2524   0.0095   3.1958
 HEX  C2   C  CH2   0  -0.418   0.5274   0.0115   1.8880
 HEX  C3   C  CH2   0  -0.406  -0.3777  -0.0067   0.6617
 HEX  C4   C  CH2   0  -0.406   0.3889  -0.0071  -0.6546
 HEX  C5   C  CH2   0  -0.418  -0.5163  -0.0243  -1.8809
 HEX  C6   C  CH3   0  -0.662   0.2634  -0.0261  -3.1887
 HEX  H11  H  HCH3  0   0.215  -0.8825  -0.8786   3.2759
 HEX  H12  H  HCH3  0   0.225   0.4104   0.0230   4.0618
 HEX  H13  H  HCH3  0   0.215  -0.9049   0.8822   3.2657
 HEX  H21  H  HCH2  0   0.210   1.1741   0.8935   1.8465
 HEX  H22  H  HCH2  0   0.210   1.1953  -0.8549   1.8566
 HEX  H31  H  HCH2  0   0.205  -1.0266  -0.8889   0.7051
 HEX  H32  H  HCH2  0   0.205  -1.0463   0.8612   0.6934
 HEX  H41  H  HCH2  0   0.205   1.0389   0.8743  -0.6977
 HEX  H42  H  HCH2  0   0.205   1.0565  -0.8758  -0.6866
 HEX  H51  H  HCH2  0   0.210  -1.1655  -0.9044  -1.8382
 HEX  H52  H  HCH2  0   0.210  -1.1818   0.8441  -1.8507
 HEX  H61  H  HCH3  0   0.225  -0.3993  -0.0380  -4.0547
 HEX  H62  H  HCH3  0   0.215   0.8965   0.8599  -3.2693
 HEX  H63  H  HCH3  0   0.215   0.9132  -0.9009  -3.2575

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
 HEX  C1  C2   single  1.523  0.020  1.523
 HEX  C1  H11  single  0.970  0.020  1.090
 HEX  C1  H12  single  0.970  0.020  1.090
 HEX  C1  H13  single  0.970  0.020  1.090
 HEX  C2  C3   single  1.524  0.020  1.524
 HEX  C2  H21  single  0.970  0.020  1.090
 HEX  C2  H22  single  0.970  0.020  1.090
 HEX  C3  C4   single  1.523  0.020  1.523
 HEX  C3  H31  single  0.970  0.020  1.090
 HEX  C3  H32  single  0.970  0.020  1.090
 HEX  C4  C5   single  1.524  0.020  1.524
 HEX  C4  H41  single  0.970  0.020  1.090
 HEX  C4  H42  single  0.970  0.020  1.090
 HEX  C5  C6   single  1.523  0.020  1.523
 HEX  C5  H51  single  0.970  0.020  1.090
 HEX  C5  H52  single  0.970  0.020  1.090
 HEX  C6  H61  single  0.970  0.020  1.090
 HEX  C6  H62  single  0.970  0.020  1.090
 HEX  C6  H63  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
 HEX  H13  C1  H12  107.60  3.000
 HEX  H13  C1  H11  107.49  3.000
 HEX  H12  C1  H11  107.61  3.000
 HEX  H13  C1  C2   111.10  3.000
 HEX  H12  C1  C2   111.76  3.000
 HEX  H11  C1  C2   111.07  3.000
 HEX  H22  C2  H21  106.04  3.000
 HEX  H22  C2  C3   109.26  3.000
 HEX  H21  C2  C3   109.26  3.000
 HEX  H22  C2  C1   109.64  3.000
 HEX  H21  C2  C1   109.65  3.000
 HEX  C3   C2  C1   112.76  3.000
 HEX  H32  C3  H31  105.97  3.000
 HEX  H32  C3  C4   109.41  3.000
 HEX  H31  C3  C4   109.38  3.000
 HEX  H32  C3  C2   109.24  3.000
 HEX  H31  C3  C2   109.23  3.000
 HEX  C4   C3  C2   113.35  3.000
 HEX  H42  C4  H41  105.96  3.000
 HEX  H42  C4  C5   109.23  3.000
 HEX  H41  C4  C5   109.25  3.000
 HEX  H42  C4  C3   109.39  3.000
 HEX  H41  C4  C3   109.40  3.000
 HEX  C5   C4  C3   113.35  3.000
 HEX  H52  C5  H51  106.04  3.000
 HEX  H52  C5  C6   109.64  3.000
 HEX  H51  C5  C6   109.65  3.000
 HEX  H52  C5  C4   109.27  3.000
 HEX  H51  C5  C4   109.26  3.000
 HEX  C6   C5  C4   112.76  3.000
 HEX  H63  C6  H62  107.48  3.000
 HEX  H63  C6  H61  107.62  3.000
 HEX  H62  C6  H61  107.61  3.000
 HEX  H63  C6  C5   111.09  3.000
 HEX  H62  C6  C5   111.06  3.000
 HEX  H61  C6  C5   111.77  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
 HEX  Var_01  C4   C3  C2  C1  -179.91  30.0  3
 HEX  Var_02  C5   C4  C3  C2  -179.96  30.0  3
 HEX  Var_03  C6   C5  C4  C3  -179.94  30.0  3
 HEX  Var_04  H11  C1  C2  C3    59.83  30.0  3
 HEX  Var_05  H61  C6  C5  C4  -179.98  30.0  3

