# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:29:08 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: cyclohexane-1,2-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCCC1=O
#
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
 CXO  CXO  'cyclohexane-1,2-dione    '  ligand  16  8  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CXO
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
 CXO  O2   O  O     0  -0.364  -1.7048   1.3511   0.2290
 CXO  C2   C  C     0   0.331  -0.6892   0.7676  -0.0549
 CXO  C3   C  CH2   0  -0.572   0.5949   1.4267  -0.4575
 CXO  C4   C  CH2   0  -0.457   1.8201   0.7310   0.1371
 CXO  C5   C  CH2   0  -0.458   1.8174  -0.7558  -0.1883
 CXO  C6   C  CH2   0  -0.572   0.5753  -1.4435   0.3794
 CXO  C1   C  C     0   0.331  -0.6953  -0.7740  -0.0478
 CXO  O1   O  O     0  -0.364  -1.7101  -1.3492  -0.3510
 CXO  H31  H  HCH2  0   0.280   0.6465   1.3481  -1.5514
 CXO  H32  H  HCH2  0   0.280   0.5589   2.4889  -0.2129
 CXO  H41  H  HCH2  0   0.261   2.7202   1.2033  -0.2581
 CXO  H42  H  HCH2  0   0.241   1.8398   0.8736   1.2211
 CXO  H51  H  HCH2  0   0.241   1.8570  -0.8971  -1.2720
 CXO  H52  H  HCH2  0   0.261   2.7059  -1.2363   0.2227
 CXO  H61  H  HCH2  0   0.280   0.5367  -2.5046   0.1306
 CXO  H62  H  HCH2  0   0.280   0.6030  -1.3726   1.4743

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
 CXO  O2  C2   double  1.205  0.020  1.205
 CXO  C2  C3   single  1.499  0.020  1.499
 CXO  C2  C1   single  1.542  0.020  1.542
 CXO  C3  C4   single  1.529  0.020  1.529
 CXO  C3  H31  single  0.970  0.020  1.090
 CXO  C3  H32  single  0.970  0.020  1.090
 CXO  C4  C5   single  1.522  0.020  1.522
 CXO  C4  H41  single  0.970  0.020  1.090
 CXO  C4  H42  single  0.970  0.020  1.090
 CXO  C5  C6   single  1.529  0.020  1.529
 CXO  C5  H51  single  0.970  0.020  1.090
 CXO  C5  H52  single  0.970  0.020  1.090
 CXO  C6  C1   single  1.498  0.020  1.498
 CXO  C6  H61  single  0.970  0.020  1.090
 CXO  C6  H62  single  0.970  0.020  1.090
 CXO  C1  O1   double  1.205  0.020  1.205

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
 CXO  C1   C2  C3   116.39  3.000
 CXO  C1   C2  O2   118.67  3.000
 CXO  C3   C2  O2   124.92  3.000
 CXO  H32  C3  H31  107.14  3.000
 CXO  H32  C3  C4   112.48  3.000
 CXO  H31  C3  C4   108.49  3.000
 CXO  H32  C3  C2   109.87  3.000
 CXO  H31  C3  C2   106.05  3.000
 CXO  C4   C3  C2   112.46  3.000
 CXO  H42  C4  H41  106.73  3.000
 CXO  H42  C4  C5   109.83  3.000
 CXO  H41  C4  C5   110.30  3.000
 CXO  H42  C4  C3   109.91  3.000
 CXO  H41  C4  C3   108.86  3.000
 CXO  C5   C4  C3   111.09  3.000
 CXO  H52  C5  H51  106.68  3.000
 CXO  H52  C5  C6   108.90  3.000
 CXO  H51  C5  C6   109.83  3.000
 CXO  H52  C5  C4   110.39  3.000
 CXO  H51  C5  C4   109.75  3.000
 CXO  C6   C5  C4   111.19  3.000
 CXO  H62  C6  H61  106.94  3.000
 CXO  H62  C6  C1   106.08  3.000
 CXO  H61  C6  C1   109.86  3.000
 CXO  H62  C6  C5   108.71  3.000
 CXO  H61  C6  C5   112.43  3.000
 CXO  C1   C6  C5   112.46  3.000
 CXO  O1   C1  C6   124.93  3.000
 CXO  O1   C1  C2   118.65  3.000
 CXO  C6   C1  C2   116.41  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
 CXO  Var_01  C5  C4  C3  C2   53.64  30.0  1
 CXO  Var_02  C5  C6  C1  C2  -41.01  30.0  1
 CXO  Var_03  C6  C1  C2  C3   35.74  30.0  1
 CXO  Var_04  C6  C5  C4  C3  -60.23  30.0  1
 CXO  Var_05  C1  C2  C3  C4  -41.16  30.0  1
 CXO  Var_06  C1  C6  C5  C4   53.54  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
 CXO  plan-1  O2  0.020
 CXO  plan-1  C2  0.020
 CXO  plan-1  C3  0.020
 CXO  plan-1  C1  0.020
 CXO  plan-2  C2  0.020
 CXO  plan-2  C6  0.020
 CXO  plan-2  C1  0.020
 CXO  plan-2  O1  0.020

