# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:13:38 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: cyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CCCCC1
#
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
 CXL  CXL  'cyclohexanol             '  ligand  19  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CXL
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
 CXL  C1   C  CH1   0   0.079  -0.0238  -0.3247   1.0074
 CXL  C2   C  CH2   0  -0.453  -1.2592   0.1960   0.2899
 CXL  C3   C  CH2   0  -0.441  -1.2480  -0.2048  -1.1830
 CXL  C4   C  CH2   0  -0.430   0.0254   0.2651  -1.8784
 CXL  C5   C  CH2   0  -0.441   1.2673  -0.2427  -1.1538
 CXL  C6   C  CH2   0  -0.470   1.2477   0.1594   0.3186
 CXL  O    O  OH1   0  -0.679  -0.0916   0.0945   2.3573
 CXL  H1   H  HCH1  0   0.181  -0.0394  -1.4254   0.9487
 CXL  H21  H  HCH2  0   0.231  -2.1607  -0.1847   0.7779
 CXL  H22  H  HCH2  0   0.213  -1.2888   1.2886   0.3728
 CXL  H31  H  HCH2  0   0.212  -1.3266  -1.2944  -1.2658
 CXL  H32  H  HCH2  0   0.232  -2.1283   0.2039  -1.6842
 CXL  H41  H  HCH2  0   0.228   0.0319  -0.0641  -2.9201
 CXL  H42  H  HCH2  0   0.210   0.0423   1.3602  -1.8957
 CXL  H51  H  HCH2  0   0.212   1.3167  -1.3341  -1.2352
 CXL  H52  H  HCH2  0   0.231   2.1717   0.1412  -1.6313
 CXL  H61  H  HCH2  0   0.213   1.3058   1.2506   0.4045
 CXL  H62  H  HCH2  0   0.228   2.1258  -0.2466   0.8314
 CXL  HO   H  HOH1  0   0.444   0.6886  -0.2373   2.8124

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
 CXL  C1  C2   single  1.521  0.020  1.521
 CXL  C1  C6   single  1.525  0.020  1.525
 CXL  C1  O    single  1.415  0.020  1.415
 CXL  C1  H1   single  0.970  0.020  1.090
 CXL  C2  C3   single  1.526  0.020  1.526
 CXL  C2  H21  single  0.970  0.020  1.090
 CXL  C2  H22  single  0.970  0.020  1.090
 CXL  C3  C4   single  1.525  0.020  1.525
 CXL  C3  H31  single  0.970  0.020  1.090
 CXL  C3  H32  single  0.970  0.020  1.090
 CXL  C4  C5   single  1.525  0.020  1.525
 CXL  C4  H41  single  0.970  0.020  1.090
 CXL  C4  H42  single  0.970  0.020  1.090
 CXL  C5  C6   single  1.526  0.020  1.526
 CXL  C5  H51  single  0.970  0.020  1.090
 CXL  C5  H52  single  0.970  0.020  1.090
 CXL  C6  H61  single  0.970  0.020  1.090
 CXL  C6  H62  single  0.970  0.020  1.090
 CXL  O   HO   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
 CXL  H1   C1  O    110.24  3.000
 CXL  H1   C1  C6   107.74  3.000
 CXL  O    C1  C6   112.13  3.000
 CXL  H1   C1  C2   107.77  3.000
 CXL  O    C1  C2   108.04  3.000
 CXL  C6   C1  C2   110.83  3.000
 CXL  H22  C2  H21  106.91  3.000
 CXL  H22  C2  C3   109.57  3.000
 CXL  H21  C2  C3   110.20  3.000
 CXL  H22  C2  C1   109.12  3.000
 CXL  H21  C2  C1   109.88  3.000
 CXL  C3   C2  C1   111.07  3.000
 CXL  H32  C3  H31  106.24  3.000
 CXL  H32  C3  C4   110.38  3.000
 CXL  H31  C3  C4   109.38  3.000
 CXL  H32  C3  C2   109.79  3.000
 CXL  H31  C3  C2   109.48  3.000
 CXL  C4   C3  C2   111.42  3.000
 CXL  H42  C4  H41  106.62  3.000
 CXL  H42  C4  C5   109.14  3.000
 CXL  H41  C4  C5   110.36  3.000
 CXL  H42  C4  C3   109.16  3.000
 CXL  H41  C4  C3   110.30  3.000
 CXL  C5   C4  C3   111.15  3.000
 CXL  H52  C5  H51  106.27  3.000
 CXL  H52  C5  C6   109.87  3.000
 CXL  H51  C5  C6   109.55  3.000
 CXL  H52  C5  C4   110.46  3.000
 CXL  H51  C5  C4   109.46  3.000
 CXL  C6   C5  C4   111.11  3.000
 CXL  H62  C6  H61  106.86  3.000
 CXL  H62  C6  C5   110.10  3.000
 CXL  H61  C6  C5   109.70  3.000
 CXL  H62  C6  C1   109.84  3.000
 CXL  H61  C6  C1   108.96  3.000
 CXL  C5   C6  C1   111.27  3.000
 CXL  HO   O   C1   108.07  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
 CXL  Var_01  C4  C3  C2  C1  -55.75  30.0  1
 CXL  Var_02  C4  C5  C6  C1   55.74  30.0  1
 CXL  Var_03  C5  C4  C3  C2   55.10  30.0  1
 CXL  Var_04  C6  C5  C4  C3  -54.98  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
 CXL  chir_01  C1  C2  C6  O  negativ

