# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 10:20:11 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (1S,2S)-2-methylcyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCCC[C@@H]1O
#
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
 4DX  4DX  (1S,2S)-2-methylcyclohexanol  ligand  22  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4DX
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
 4DX  C1   C  CH3   0  -0.653   1.8231   1.5197  -0.1149
 4DX  C2   C  CH1   0  -0.256   0.5990   0.7133   0.3042
 4DX  C3   C  CH2   0  -0.419  -0.6905   1.4357  -0.0918
 4DX  C4   C  CH2   0  -0.430  -1.9426   0.6650   0.3099
 4DX  C5   C  CH2   0  -0.440  -1.9227  -0.7490  -0.2583
 4DX  C6   C  CH2   0  -0.470  -0.6396  -1.4739   0.1309
 4DX  C7   C  CH1   0   0.103   0.5994  -0.6908  -0.2933
 4DX  O8   O  OH1   0  -0.679   1.7882  -1.3469   0.1031
 4DX  H1   H  HCH3  0   0.222   1.7701   2.5339   0.2850
 4DX  H1A  H  HCH3  0   0.230   2.7513   1.0736   0.2398
 4DX  H1B  H  HCH3  0   0.210   1.8844   1.5994  -1.2033
 4DX  H2   H  HCH1  0   0.209   0.6059   0.6097   1.3980
 4DX  H3   H  HCH2  0   0.228  -0.6997   2.4322   0.3573
 4DX  H3A  H  HCH2  0   0.207  -0.6941   1.5892  -1.1777
 4DX  H4   H  HCH2  0   0.210  -2.0082   0.6181   1.4021
 4DX  H4A  H  HCH2  0   0.227  -2.8345   1.1962  -0.0315
 4DX  H5   H  HCH2  0   0.230  -2.7906  -1.3135   0.0902
 4DX  H5A  H  HCH2  0   0.212  -2.0022  -0.7037  -1.3497
 4DX  H6   H  HCH2  0   0.213  -0.6117  -1.6175   1.2171
 4DX  H6A  H  HCH2  0   0.228  -0.6176  -2.4710  -0.3211
 4DX  H7   H  HCH1  0   0.174   0.5750  -0.5807  -1.3914
 4DX  HO8  H  HOH1  0   0.444   1.7721  -2.2361  -0.2642

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
 4DX  C1  C2   single  1.525  0.020  1.525
 4DX  C2  C3   single  1.530  0.020  1.530
 4DX  C2  C7   single  1.526  0.020  1.526
 4DX  C3  C4   single  1.524  0.020  1.524
 4DX  C4  C5   single  1.524  0.020  1.524
 4DX  C5  C6   single  1.524  0.020  1.524
 4DX  C6  C7   single  1.526  0.020  1.526
 4DX  C7  O8   single  1.415  0.020  1.415
 4DX  C1  H1   single  0.970  0.020  1.090
 4DX  C1  H1A  single  0.970  0.020  1.090
 4DX  C1  H1B  single  0.970  0.020  1.090
 4DX  C2  H2   single  0.970  0.020  1.090
 4DX  C3  H3   single  0.970  0.020  1.090
 4DX  C3  H3A  single  0.970  0.020  1.090
 4DX  C4  H4   single  0.970  0.020  1.090
 4DX  C4  H4A  single  0.970  0.020  1.090
 4DX  C5  H5   single  0.970  0.020  1.090
 4DX  C5  H5A  single  0.970  0.020  1.090
 4DX  C6  H6   single  0.970  0.020  1.090
 4DX  C6  H6A  single  0.970  0.020  1.090
 4DX  C7  H7   single  0.970  0.020  1.090
 4DX  O8  HO8  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
 4DX  H1B  C1  H1A  107.83  3.000
 4DX  H1B  C1  H1   107.44  3.000
 4DX  H1A  C1  H1   107.62  3.000
 4DX  H1B  C1  C2   110.94  3.000
 4DX  H1A  C1  C2   112.21  3.000
 4DX  H1   C1  C2   110.59  3.000
 4DX  H2   C2  C7   107.64  3.000
 4DX  H2   C2  C3   107.91  3.000
 4DX  C7   C2  C3   109.47  3.000
 4DX  H2   C2  C1   108.58  3.000
 4DX  C7   C2  C1   112.26  3.000
 4DX  C3   C2  C1   110.84  3.000
 4DX  H3A  C3  H3   106.20  3.000
 4DX  H3A  C3  C4   109.22  3.000
 4DX  H3   C3  C4   110.23  3.000
 4DX  H3A  C3  C2   108.97  3.000
 4DX  H3   C3  C2   109.34  3.000
 4DX  C4   C3  C2   112.67  3.000
 4DX  H4A  C4  H4   106.47  3.000
 4DX  H4A  C4  C5   110.19  3.000
 4DX  H4   C4  C5   109.44  3.000
 4DX  H4A  C4  C3   110.02  3.000
 4DX  H4   C4  C3   109.49  3.000
 4DX  C5   C4  C3   111.11  3.000
 4DX  H5A  C5  H5   106.35  3.000
 4DX  H5A  C5  C6   109.58  3.000
 4DX  H5   C5  C6   109.97  3.000
 4DX  H5A  C5  C4   109.41  3.000
 4DX  H5   C5  C4   110.50  3.000
 4DX  C6   C5  C4   110.92  3.000
 4DX  H6A  C6  H6   106.82  3.000
 4DX  H6A  C6  C7   109.65  3.000
 4DX  H6   C6  C7   108.79  3.000
 4DX  H6A  C6  C5   110.16  3.000
 4DX  H6   C6  C5   109.68  3.000
 4DX  C7   C6  C5   111.62  3.000
 4DX  H7   C7  O8   110.10  3.000
 4DX  H7   C7  C6   108.04  3.000
 4DX  O8   C7  C6   111.49  3.000
 4DX  H7   C7  C2   107.32  3.000
 4DX  O8   C7  C2   108.50  3.000
 4DX  C6   C7  C2   111.29  3.000
 4DX  HO8  O8  C7   107.91  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
 4DX  Var_01  C5  C4  C3  C2  -55.20  30.0  1
 4DX  Var_02  C6  C5  C4  C3   53.99  30.0  1
 4DX  Var_03  C7  C6  C5  C4  -55.37  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
 4DX  chir_01  C2  C1  C3  C7  negativ
 4DX  chir_02  C7  O8  C2  C6  positiv

