# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:14:21 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: methylcyclohexane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CCCCC1
#
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
 QTE  QTE  'methylcyclohexane        '  ligand  21  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QTE
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
 QTE  C    C  CH3   0  -0.652   1.1065  22.6765  10.6162
 QTE  C1   C  CH1   0  -0.225   0.5088  22.2639  11.9544
 QTE  C2   C  CH2   0  -0.409  -0.4475  21.0816  11.8021
 QTE  C3   C  CH2   0  -0.430  -1.0430  20.6478  13.1378
 QTE  C4   C  CH2   0  -0.428   0.0473  20.3323  14.1574
 QTE  C5   C  CH2   0  -0.430   1.0069  21.5068  14.3185
 QTE  C6   C  CH2   0  -0.409   1.5957  21.9323  12.9770
 QTE  H1   H  HCH3  0   0.222   1.7674  23.5386  10.7243
 QTE  H2   H  HCH3  0   0.210   1.6930  21.8639  10.1802
 QTE  H3   H  HCH3  0   0.221   0.3282  22.9422   9.8977
 QTE  H4   H  HCH1  0   0.203  -0.0676  23.1124  12.3463
 QTE  H5   H  HCH2  0   0.220  -1.2442  21.3348  11.0961
 QTE  H6   H  HCH2  0   0.201   0.1006  20.2407  11.3598
 QTE  H7   H  HCH2  0   0.205  -1.6794  21.4493  13.5289
 QTE  H8   H  HCH2  0   0.223  -1.6931  19.7802  12.9966
 QTE  H9   H  HCH2  0   0.223  -0.3986  20.0713  15.1206
 QTE  H10  H  HCH2  0   0.205   0.6069  19.4498  13.8273
 QTE  H11  H  HCH2  0   0.223   1.8068  21.2509  15.0179
 QTE  H12  H  HCH2  0   0.206   0.4688  22.3524  14.7603
 QTE  H13  H  HCH2  0   0.200   2.2207  21.1227  12.5802
 QTE  H14  H  HCH2  0   0.220   2.2577  22.7934  13.1109

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
 QTE  C   C1   single  1.523  0.020  1.523
 QTE  C2  C1   single  1.528  0.020  1.528
 QTE  C2  C3   single  1.525  0.020  1.525
 QTE  C1  C6   single  1.529  0.020  1.529
 QTE  C6  C5   single  1.525  0.020  1.525
 QTE  C3  C4   single  1.526  0.020  1.526
 QTE  C4  C5   single  1.525  0.020  1.525
 QTE  C   H1   single  0.970  0.020  1.090
 QTE  C   H2   single  0.970  0.020  1.090
 QTE  C   H3   single  0.970  0.020  1.090
 QTE  C1  H4   single  0.970  0.020  1.090
 QTE  C2  H5   single  0.970  0.020  1.090
 QTE  C2  H6   single  0.970  0.020  1.090
 QTE  C3  H7   single  0.970  0.020  1.090
 QTE  C3  H8   single  0.970  0.020  1.090
 QTE  C4  H9   single  0.970  0.020  1.090
 QTE  C4  H10  single  0.970  0.020  1.090
 QTE  C5  H11  single  0.970  0.020  1.090
 QTE  C5  H12  single  0.970  0.020  1.090
 QTE  C6  H13  single  0.970  0.020  1.090
 QTE  C6  H14  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
 QTE  H3   C   H2   107.52  3.000
 QTE  H3   C   H1   107.73  3.000
 QTE  H2   C   H1   107.57  3.000
 QTE  H3   C   C1   111.37  3.000
 QTE  H2   C   C1   111.09  3.000
 QTE  H1   C   C1   111.38  3.000
 QTE  H4   C1  C6   107.58  3.000
 QTE  H4   C1  C2   107.75  3.000
 QTE  C6   C1  C2   110.10  3.000
 QTE  H4   C1  C    108.08  3.000
 QTE  C6   C1  C    111.57  3.000
 QTE  C2   C1  C    111.57  3.000
 QTE  H6   C2  H5   106.33  3.000
 QTE  H6   C2  C3   109.28  3.000
 QTE  H5   C2  C3   110.27  3.000
 QTE  H6   C2  C1   108.70  3.000
 QTE  H5   C2  C1   109.93  3.000
 QTE  C3   C2  C1   112.15  3.000
 QTE  H8   C3  H7   106.34  3.000
 QTE  H8   C3  C4   110.31  3.000
 QTE  H7   C3  C4   109.13  3.000
 QTE  H8   C3  C2   110.17  3.000
 QTE  H7   C3  C2   109.35  3.000
 QTE  C4   C3  C2   111.40  3.000
 QTE  H10  C4  H9   106.34  3.000
 QTE  H10  C4  C5   109.31  3.000
 QTE  H9   C4  C5   110.33  3.000
 QTE  H10  C4  C3   109.28  3.000
 QTE  H9   C4  C3   110.29  3.000
 QTE  C5   C4  C3   111.16  3.000
 QTE  H12  C5  H11  106.39  3.000
 QTE  H12  C5  C6   109.21  3.000
 QTE  H11  C5  C6   110.22  3.000
 QTE  H12  C5  C4   109.15  3.000
 QTE  H11  C5  C4   110.35  3.000
 QTE  C6   C5  C4   111.39  3.000
 QTE  H14  C6  H13  106.28  3.000
 QTE  H14  C6  C5   110.20  3.000
 QTE  H13  C6  C5   109.40  3.000
 QTE  H14  C6  C1   109.95  3.000
 QTE  H13  C6  C1   108.85  3.000
 QTE  C5   C6  C1   111.99  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
 QTE  Var_01  C4  C3  C2  C1  -55.26  30.0  1
 QTE  Var_02  C4  C5  C6  C1   55.63  30.0  1
 QTE  Var_03  C5  C4  C3  C2   54.52  30.0  1
 QTE  Var_04  C6  C5  C4  C3  -54.75  30.0  1

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
 QTE  chir_01  C1  C  C2  C6  negativ

