# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:49:19 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-ethylheptane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC(CC)CC
#
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
 LW9  LW9  '3-ethylheptane           '  ligand  29  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LW9
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
 LW9  C1   C  CH3   0  -0.664   2.4123   2.1639  -0.3268
 LW9  C2   C  CH2   0  -0.424   1.2976   1.4449   0.4233
 LW9  C3   C  CH1   0  -0.204   1.0041   0.0289  -0.0854
 LW9  C4   C  CH2   0  -0.422   2.1342  -0.9345   0.2953
 LW9  C5   C  CH3   0  -0.665   2.1322  -2.2440  -0.4829
 LW9  C6   C  CH2   0  -0.415  -0.3460  -0.4778   0.4323
 LW9  C7   C  CH2   0  -0.412  -1.5624   0.1788  -0.2107
 LW9  C8   C  CH2   0  -0.417  -2.8824  -0.3717   0.3148
 LW9  C9   C  CH3   0  -0.663  -4.0967   0.2723  -0.3393
 LW9  H1   H  HCH3  0   0.226   2.5690   3.1669   0.0720
 LW9  H2   H  HCH3  0   0.217   3.3659   1.6382  -0.2600
 LW9  H3   H  HCH3  0   0.216   2.1672   2.2665  -1.3856
 LW9  H4   H  HCH2  0   0.207   1.5435   1.3904   1.4898
 LW9  H5   H  HCH2  0   0.222   0.3939   2.0555   0.3570
 LW9  H6   H  HCH1  0   0.197   0.9500   0.0679  -1.1830
 LW9  H7   H  HCH2  0   0.220   3.1002  -0.4474   0.1393
 LW9  H8   H  HCH2  0   0.207   2.0736  -1.1413   1.3696
 LW9  H9   H  HCH3  0   0.218   1.2160  -2.8165  -0.3320
 LW9  H10  H  HCH3  0   0.216   2.2329  -2.0619  -1.5546
 LW9  H11  H  HCH3  0   0.226   2.9634  -2.8817  -0.1783
 LW9  H12  H  HCH2  0   0.217  -0.4200  -1.5577   0.2680
 LW9  H13  H  HCH2  0   0.204  -0.3854  -0.3401   1.5200
 LW9  H14  H  HCH2  0   0.209  -1.5427   1.2617  -0.0516
 LW9  H15  H  HCH2  0   0.206  -1.5154   0.0337  -1.2958
 LW9  H16  H  HCH2  0   0.210  -2.9115  -1.4544   0.1560
 LW9  H17  H  HCH2  0   0.210  -2.9284  -0.2252   1.3985
 LW9  H18  H  HCH3  0   0.215  -4.1111   1.3507  -0.1687
 LW9  H19  H  HCH3  0   0.216  -4.0947   0.1124  -1.4190
 LW9  H20  H  HCH3  0   0.226  -5.0285  -0.1364   0.0532

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
 LW9  C1  C2   single  1.524  0.020  1.524
 LW9  C2  C3   single  1.533  0.020  1.533
 LW9  C6  C3   single  1.532  0.020  1.532
 LW9  C6  C7   single  1.525  0.020  1.525
 LW9  C3  C4   single  1.533  0.020  1.533
 LW9  C4  C5   single  1.523  0.020  1.523
 LW9  C8  C7   single  1.524  0.020  1.524
 LW9  C8  C9   single  1.522  0.020  1.522
 LW9  C1  H1   single  0.970  0.020  1.090
 LW9  C1  H2   single  0.970  0.020  1.090
 LW9  C1  H3   single  0.970  0.020  1.090
 LW9  C2  H4   single  0.970  0.020  1.090
 LW9  C2  H5   single  0.970  0.020  1.090
 LW9  C3  H6   single  0.970  0.020  1.090
 LW9  C4  H7   single  0.970  0.020  1.090
 LW9  C4  H8   single  0.970  0.020  1.090
 LW9  C5  H9   single  0.970  0.020  1.090
 LW9  C5  H10  single  0.970  0.020  1.090
 LW9  C5  H11  single  0.970  0.020  1.090
 LW9  C6  H12  single  0.970  0.020  1.090
 LW9  C6  H13  single  0.970  0.020  1.090
 LW9  C7  H14  single  0.970  0.020  1.090
 LW9  C7  H15  single  0.970  0.020  1.090
 LW9  C8  H16  single  0.970  0.020  1.090
 LW9  C8  H17  single  0.970  0.020  1.090
 LW9  C9  H18  single  0.970  0.020  1.090
 LW9  C9  H19  single  0.970  0.020  1.090
 LW9  C9  H20  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
 LW9  H3   C1  H2   107.51  3.000
 LW9  H3   C1  H1   107.48  3.000
 LW9  H2   C1  H1   107.16  3.000
 LW9  H3   C1  C2   110.95  3.000
 LW9  H2   C1  C2   112.45  3.000
 LW9  H1   C1  C2   111.05  3.000
 LW9  H5   C2  H4   105.80  3.000
 LW9  H5   C2  C3   109.74  3.000
 LW9  H4   C2  C3   108.67  3.000
 LW9  H5   C2  C1   108.15  3.000
 LW9  H4   C2  C1   109.78  3.000
 LW9  C3   C2  C1   114.37  3.000
 LW9  H6   C3  C6   107.80  3.000
 LW9  H6   C3  C4   107.85  3.000
 LW9  C6   C3  C4   110.97  3.000
 LW9  H6   C3  C2   107.93  3.000
 LW9  C4   C3  C2   110.91  3.000
 LW9  C6   C3  C2   111.23  3.000
 LW9  H8   C4  H7   105.84  3.000
 LW9  H8   C4  C5   109.79  3.000
 LW9  H7   C4  C5   108.14  3.000
 LW9  H8   C4  C3   108.75  3.000
 LW9  H7   C4  C3   109.63  3.000
 LW9  C5   C4  C3   114.35  3.000
 LW9  H11  C5  H10  107.54  3.000
 LW9  H11  C5  H9   107.13  3.000
 LW9  H10  C5  H9   107.51  3.000
 LW9  H11  C5  C4   111.03  3.000
 LW9  H10  C5  C4   110.98  3.000
 LW9  H9   C5  C4   112.43  3.000
 LW9  H13  C6  H12  105.68  3.000
 LW9  H13  C6  C7   109.60  3.000
 LW9  H12  C6  C7   107.92  3.000
 LW9  H13  C6  C3   108.97  3.000
 LW9  H12  C6  C3   109.57  3.000
 LW9  C7   C6  C3   114.72  3.000
 LW9  H15  C7  H14  105.91  3.000
 LW9  H15  C7  C8   109.32  3.000
 LW9  H14  C7  C8   108.84  3.000
 LW9  H15  C7  C6   109.05  3.000
 LW9  H14  C7  C6   110.51  3.000
 LW9  C8   C7  C6   112.96  3.000
 LW9  H17  C8  H16  105.95  3.000
 LW9  H17  C8  C9   109.59  3.000
 LW9  H16  C8  C9   109.57  3.000
 LW9  H17  C8  C7   109.24  3.000
 LW9  H16  C8  C7   109.29  3.000
 LW9  C9   C8  C7   112.96  3.000
 LW9  H20  C9  H19  107.61  3.000
 LW9  H20  C9  H18  107.62  3.000
 LW9  H19  C9  H18  107.41  3.000
 LW9  H20  C9  C8   111.62  3.000
 LW9  H19  C9  C8   111.20  3.000
 LW9  H18  C9  C8   111.18  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
 LW9  Var_01  C6   C3  C2  C1  -164.33  30.0  3
 LW9  Var_02  C7   C6  C3  C2    72.37  30.0  2
 LW9  Var_03  C5   C4  C3  C2  -163.66  30.0  3
 LW9  Var_04  C8   C7  C6  C3   178.97  30.0  3
 LW9  Var_05  C9   C8  C7  C6  -179.32  30.0  1
 LW9  Var_06  H1   C1  C2  C3   179.46  30.0  3
 LW9  Var_07  H9   C5  C4  C3   -60.68  30.0  3
 LW9  Var_08  H18  C9  C8  C7   -59.75  30.0  3

