# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 21:15:44 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 5,5-dimethylcyclohexane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=O)CC(=O)C1
#
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
 DC1  DC1  5,5-dimethylcyclohexane-1,3-dione  ligand  22  10  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DC1
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
 DC1  C1    C  C     0   0.420  -2.0269  -33.0862  19.4979
 DC1  C2    C  CH2   0  -0.540  -3.2878  -32.4718  20.0411
 DC1  C3    C  CT    0  -0.150  -3.3325  -30.9443  19.9812
 DC1  C4    C  CH2   0  -0.536  -3.0673  -30.5022  18.5388
 DC1  C5    C  C     0   0.415  -1.7353  -30.9601  18.0190
 DC1  C6    C  CH2   0  -0.697  -1.2542  -32.3339  18.4346
 DC1  C7    C  CH3   0  -0.631  -4.7188  -30.4692  20.4043
 DC1  C8    C  CH3   0  -0.644  -2.2852  -30.3413  20.9204
 DC1  O1    O  O     0  -0.399  -1.6370  -34.1712  19.8637
 DC1  O2    O  O     0  -0.395  -1.0618  -30.2873  17.2728
 DC1  H2C1  H  HCH2  0   0.275  -3.4454  -32.8311  21.0609
 DC1  H2C2  H  HCH2  0   0.282  -4.1111  -32.8798  19.4389
 DC1  H4C1  H  HCH2  0   0.271  -3.1411  -29.4173  18.4382
 DC1  H4C2  H  HCH2  0   0.280  -3.8340  -30.9365  17.8827
 DC1  H6C1  H  HCH2  0   0.324  -1.2223  -32.9622  17.5367
 DC1  H6C2  H  HCH2  0   0.315  -0.2115  -32.2542  18.7580
 DC1  H7C1  H  HCH3  0   0.230  -5.4934  -30.8777  19.7526
 DC1  H7C2  H  HCH3  0   0.234  -4.7856  -29.3805  20.3649
 DC1  H7C3  H  HCH3  0   0.234  -4.9396  -30.7817  21.4265
 DC1  H8C1  H  HCH3  0   0.239  -2.4758  -30.6399  21.9525
 DC1  H8C2  H  HCH3  0   0.239  -2.3127  -29.2512  20.8770
 DC1  H8C3  H  HCH3  0   0.232  -1.2641  -30.6495  20.6801

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
 DC1  C1  C2    single  1.504  0.020  1.504
 DC1  C1  C6    single  1.514  0.020  1.514
 DC1  C1  O1    double  1.210  0.020  1.210
 DC1  C2  C3    single  1.529  0.020  1.529
 DC1  C2  H2C1  single  0.970  0.020  1.090
 DC1  C2  H2C2  single  0.970  0.020  1.090
 DC1  C3  C4    single  1.532  0.020  1.532
 DC1  C3  C7    single  1.525  0.020  1.525
 DC1  C3  C8    single  1.531  0.020  1.531
 DC1  C4  C5    single  1.501  0.020  1.501
 DC1  C4  H4C1  single  0.970  0.020  1.090
 DC1  C4  H4C2  single  0.970  0.020  1.090
 DC1  C5  C6    single  1.514  0.020  1.514
 DC1  C5  O2    double  1.210  0.020  1.210
 DC1  C6  H6C1  single  0.970  0.020  1.090
 DC1  C6  H6C2  single  0.970  0.020  1.090
 DC1  C7  H7C1  single  0.970  0.020  1.090
 DC1  C7  H7C2  single  0.970  0.020  1.090
 DC1  C7  H7C3  single  0.970  0.020  1.090
 DC1  C8  H8C1  single  0.970  0.020  1.090
 DC1  C8  H8C2  single  0.970  0.020  1.090
 DC1  C8  H8C3  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
 DC1  O1    C1  C6    119.57  3.000
 DC1  O1    C1  C2    121.82  3.000
 DC1  C6    C1  C2    118.58  3.000
 DC1  H2C2  C2  H2C1  106.34  3.000
 DC1  H2C2  C2  C3    109.12  3.000
 DC1  H2C1  C2  C3    111.14  3.000
 DC1  H2C2  C2  C1    106.18  3.000
 DC1  H2C1  C2  C1    108.89  3.000
 DC1  C3    C2  C1    114.73  3.000
 DC1  C8    C3  C7    109.21  3.000
 DC1  C8    C3  C4    110.22  3.000
 DC1  C7    C3  C4    109.19  3.000
 DC1  C8    C3  C2    110.45  3.000
 DC1  C7    C3  C2    109.08  3.000
 DC1  C4    C3  C2    108.67  3.000
 DC1  H4C2  C4  H4C1  106.89  3.000
 DC1  H4C2  C4  C5    106.97  3.000
 DC1  H4C1  C4  C5    109.34  3.000
 DC1  H4C2  C4  C3    109.11  3.000
 DC1  H4C1  C4  C3    111.21  3.000
 DC1  C5    C4  C3    113.05  3.000
 DC1  O2    C5  C6    119.82  3.000
 DC1  O2    C5  C4    122.54  3.000
 DC1  C6    C5  C4    117.63  3.000
 DC1  H6C2  C6  H6C1  104.83  3.000
 DC1  H6C2  C6  C5    108.53  3.000
 DC1  H6C1  C6  C5    107.72  3.000
 DC1  H6C2  C6  C1    108.35  3.000
 DC1  H6C1  C6  C1    107.77  3.000
 DC1  C5    C6  C1    118.78  3.000
 DC1  H7C3  C7  H7C2  107.88  3.000
 DC1  H7C3  C7  H7C1  107.97  3.000
 DC1  H7C2  C7  H7C1  107.96  3.000
 DC1  H7C3  C7  C3    110.76  3.000
 DC1  H7C2  C7  C3    110.87  3.000
 DC1  H7C1  C7  C3    111.27  3.000
 DC1  H8C3  C8  H8C2  107.24  3.000
 DC1  H8C3  C8  H8C1  107.10  3.000
 DC1  H8C2  C8  H8C1  107.85  3.000
 DC1  H8C3  C8  C3    113.15  3.000
 DC1  H8C2  C8  C3    110.60  3.000
 DC1  H8C1  C8  C3    110.68  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
 DC1  Var_01  C4    C3  C2  C1   54.37  30.0  1
 DC1  Var_02  C4    C5  C6  C1   -8.78  30.0  1
 DC1  Var_03  C5    C6  C1  C2    3.52  30.0  1
 DC1  Var_04  C5    C4  C3  C2  -59.50  30.0  1
 DC1  Var_05  C6    C1  C2  C3  -27.29  30.0  1
 DC1  Var_06  C6    C5  C4  C3   37.47  30.0  1
 DC1  Var_07  H7C1  C7  C3  C2  -59.41  30.0  3
 DC1  Var_08  H8C1  C8  C3  C2  -60.73  30.0  3

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
 DC1  plan-1  C1  0.020
 DC1  plan-1  C2  0.020
 DC1  plan-1  C6  0.020
 DC1  plan-1  O1  0.020
 DC1  plan-2  C4  0.020
 DC1  plan-2  C5  0.020
 DC1  plan-2  C6  0.020
 DC1  plan-2  O2  0.020

