# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 02:19:53 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-methylcyclohexane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1C(=O)CCCC1=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
 70V  70V  2-methylcyclohexane-1,3-dione  ligand  19  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_70V
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
 70V  C1   C  CH3   0  -0.667   0.0245  -1.6499  -1.3518
 70V  C2   C  CH1   0  -0.503   0.0260  -0.9944   0.0454
 70V  C3   C  C     0   0.436  -1.2487  -0.1856   0.2081
 70V  C4   C  CH2   0  -0.571  -1.2501   1.1868  -0.4089
 70V  C5   C  CH2   0  -0.465   0.0171   1.9601  -0.0517
 70V  C6   C  CH2   0  -0.571   1.2823   1.1915  -0.4283
 70V  C7   C  C     0   0.435   1.2938  -0.1745   0.2020
 70V  O8   O  O     0  -0.391  -2.2063  -0.6540   0.7784
 70V  O9   O  O     0  -0.391   2.2535  -0.6278   0.7810
 70V  H1   H  HCH3  0   0.262   0.9094  -2.2744  -1.4686
 70V  H2   H  HCH3  0   0.262  -0.8515  -2.2882  -1.4604
 70V  H3   H  HCH3  0   0.245   0.0152  -0.9190  -2.1602
 70V  H4   H  HCH1  0   0.296   0.0313  -1.7897   0.7945
 70V  H5   H  HCH2  0   0.273  -1.3109   1.0673  -1.4968
 70V  H6   H  HCH2  0   0.278  -2.1444   1.7252  -0.0959
 70V  H7   H  HCH2  0   0.269   0.0120   2.9197  -0.5676
 70V  H8   H  HCH2  0   0.251   0.0248   2.1780   1.0190
 70V  H9   H  HCH2  0   0.273   1.3206   1.0652  -1.5165
 70V  H10  H  HCH2  0   0.278   2.1797   1.7363  -0.1357

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
 70V  C1  C2   single  1.543  0.020  1.543
 70V  C2  C7   single  1.518  0.020  1.518
 70V  C2  C3   single  1.518  0.020  1.518
 70V  O9  C7   double  1.209  0.020  1.209
 70V  C7  C6   single  1.505  0.020  1.505
 70V  O8  C3   double  1.209  0.020  1.209
 70V  C3  C4   single  1.505  0.020  1.505
 70V  C6  C5   single  1.528  0.020  1.528
 70V  C5  C4   single  1.527  0.020  1.527
 70V  C1  H1   single  0.970  0.020  1.090
 70V  C1  H2   single  0.970  0.020  1.090
 70V  C1  H3   single  0.970  0.020  1.090
 70V  C2  H4   single  0.970  0.020  1.090
 70V  C4  H5   single  0.970  0.020  1.090
 70V  C4  H6   single  0.970  0.020  1.090
 70V  C5  H7   single  0.970  0.020  1.090
 70V  C5  H8   single  0.970  0.020  1.090
 70V  C6  H9   single  0.970  0.020  1.090
 70V  C6  H10  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
 70V  H3   C1  H2  108.19  3.000
 70V  H3   C1  H1  108.17  3.000
 70V  H2   C1  H1  107.85  3.000
 70V  H3   C1  C2  112.75  3.000
 70V  H2   C1  C2  109.87  3.000
 70V  H1   C1  C2  109.86  3.000
 70V  H4   C2  C7  108.57  3.000
 70V  H4   C2  C3  108.56  3.000
 70V  C7   C2  C3  113.73  3.000
 70V  H4   C2  C1  108.15  3.000
 70V  C3   C2  C1  108.81  3.000
 70V  C7   C2  C1  108.88  3.000
 70V  O8   C3  C4  123.10  3.000
 70V  C4   C3  C2  116.28  3.000
 70V  O8   C3  C2  120.60  3.000
 70V  H6   C4  H5  107.06  3.000
 70V  H6   C4  C5  111.32  3.000
 70V  H5   C4  C5  109.48  3.000
 70V  H6   C4  C3  109.48  3.000
 70V  H5   C4  C3  107.92  3.000
 70V  C5   C4  C3  111.42  3.000
 70V  H8   C5  H7  106.76  3.000
 70V  H8   C5  C6  109.64  3.000
 70V  H7   C5  C6  109.28  3.000
 70V  H8   C5  C4  109.64  3.000
 70V  H7   C5  C4  109.36  3.000
 70V  C6   C5  C4  112.02  3.000
 70V  H10  C6  H9  107.18  3.000
 70V  H10  C6  C7  109.58  3.000
 70V  H9   C6  C7  108.12  3.000
 70V  H10  C6  C5  111.37  3.000
 70V  H9   C6  C5  109.37  3.000
 70V  C7   C6  C5  111.09  3.000
 70V  O9   C7  C6  123.17  3.000
 70V  C6   C7  C2  116.16  3.000
 70V  O9   C7  C2  120.65  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
 70V  Var_01  C5  C6  C7  C2   48.66  30.0  1
 70V  Var_02  C5  C4  C3  C2  -47.54  30.0  1
 70V  Var_03  C6  C5  C4  C3   54.96  30.0  1
 70V  Var_04  C7  C6  C5  C4  -55.46  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
 70V  chir_01  C2  C1  C7  C3  negativ

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
 70V  plan-1  C2  0.020
 70V  plan-1  C3  0.020
 70V  plan-1  C4  0.020
 70V  plan-1  O8  0.020
 70V  plan-2  C2  0.020
 70V  plan-2  C6  0.020
 70V  plan-2  C7  0.020
 70V  plan-2  O9  0.020

