# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:53:17 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: cyclohexanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCCC1
#
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
 CYH  CYH  'cyclohexanone            '  ligand  17  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_CYH
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
 CYH  C1   C  C     0   0.407  -0.0164  -0.1046  -1.0858
 CYH  O1   O  O     0  -0.410  -0.0307   0.2879  -2.2329
 CYH  C2   C  CH2   0  -0.554   1.2637  -0.3676  -0.3347
 CYH  C3   C  CH2   0  -0.444   1.2588   0.2907   1.0496
 CYH  C4   C  CH2   0  -0.439   0.0141  -0.0849   1.8433
 CYH  C5   C  CH2   0  -0.444  -1.2508   0.2770   1.0757
 CYH  C6   C  CH2   0  -0.553  -1.2773  -0.3819  -0.3080
 CYH  H21  H  HCH2  0   0.258   1.3506  -1.4534  -0.2098
 CYH  H22  H  HCH2  0   0.258   2.1172  -0.0390  -0.9291
 CYH  H31  H  HCH2  0   0.245   2.1624  -0.0028   1.5865
 CYH  H32  H  HCH2  0   0.228   1.3050   1.3775   0.9332
 CYH  H41  H  HCH2  0   0.219   0.0222  -1.1602   2.0507
 CYH  H42  H  HCH2  0   0.240   0.0216   0.4209   2.8109
 CYH  H51  H  HCH2  0   0.245  -2.1397  -0.0266   1.6314
 CYH  H52  H  HCH2  0   0.228  -1.3115   1.3632   0.9604
 CYH  H61  H  HCH2  0   0.258  -2.1472  -0.0642  -0.8842
 CYH  H62  H  HCH2  0   0.257  -1.3484  -1.4686  -0.1806

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
 CYH  C1  O1   double  1.212  0.020  1.212
 CYH  C1  C2   single  1.507  0.020  1.507
 CYH  C1  C6   single  1.507  0.020  1.507
 CYH  C2  C3   single  1.533  0.020  1.533
 CYH  C2  H21  single  0.970  0.020  1.090
 CYH  C2  H22  single  0.970  0.020  1.090
 CYH  C3  C4   single  1.523  0.020  1.523
 CYH  C3  H31  single  0.970  0.020  1.090
 CYH  C3  H32  single  0.970  0.020  1.090
 CYH  C4  C5   single  1.523  0.020  1.523
 CYH  C4  H41  single  0.970  0.020  1.090
 CYH  C4  H42  single  0.970  0.020  1.090
 CYH  C5  C6   single  1.533  0.020  1.533
 CYH  C5  H51  single  0.970  0.020  1.090
 CYH  C5  H52  single  0.970  0.020  1.090
 CYH  C6  H61  single  0.970  0.020  1.090
 CYH  C6  H62  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
 CYH  C6   C1  C2   114.91  3.000
 CYH  C6   C1  O1   122.54  3.000
 CYH  C2   C1  O1   122.55  3.000
 CYH  H22  C2  H21  107.36  3.000
 CYH  H22  C2  C3   111.43  3.000
 CYH  H21  C2  C3   108.83  3.000
 CYH  H22  C2  C1   109.90  3.000
 CYH  H21  C2  C1   107.27  3.000
 CYH  C3   C2  C1   111.86  3.000
 CYH  H32  C3  H31  106.53  3.000
 CYH  H32  C3  C4   109.57  3.000
 CYH  H31  C3  C4   110.73  3.000
 CYH  H32  C3  C2   109.30  3.000
 CYH  H31  C3  C2   109.03  3.000
 CYH  C4   C3  C2   111.55  3.000
 CYH  H42  C4  H41  106.67  3.000
 CYH  H42  C4  C5   110.01  3.000
 CYH  H41  C4  C5   109.57  3.000
 CYH  H42  C4  C3   109.99  3.000
 CYH  H41  C4  C3   109.56  3.000
 CYH  C5   C4  C3   110.94  3.000
 CYH  H52  C5  H51  106.54  3.000
 CYH  H52  C5  C6   109.31  3.000
 CYH  H51  C5  C6   109.03  3.000
 CYH  H52  C5  C4   109.58  3.000
 CYH  H51  C5  C4   110.71  3.000
 CYH  C6   C5  C4   111.54  3.000
 CYH  H62  C6  H61  107.36  3.000
 CYH  H62  C6  C5   108.80  3.000
 CYH  H61  C6  C5   111.43  3.000
 CYH  H62  C6  C1   107.25  3.000
 CYH  H61  C6  C1   109.94  3.000
 CYH  C5   C6  C1   111.86  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
 CYH  Var_01  C4  C3  C2  C1   52.29  30.0  1
 CYH  Var_02  C4  C5  C6  C1  -52.33  30.0  1
 CYH  Var_03  C5  C6  C1  C2   49.54  30.0  1
 CYH  Var_04  C5  C4  C3  C2  -56.33  30.0  1
 CYH  Var_05  C6  C1  C2  C3  -49.51  30.0  1
 CYH  Var_06  C6  C5  C4  C3   56.35  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CYH  plan-1  C1  0.020
 CYH  plan-1  O1  0.020
 CYH  plan-1  C2  0.020
 CYH  plan-1  C6  0.020

