# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:39 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=CC(=O)C(=CC1=O)C
#
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
 IMW  IMW  2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione  ligand  24  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IMW
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
 IMW  CAA   C  CR6   0  -0.001   2.0238  -0.5565   0.0229
 IMW  CAB   C  CR16  0  -0.368   1.0459  -1.4672   0.0520
 IMW  CAC   C  CR6   0   0.391  -0.3860  -1.1158   0.0358
 IMW  CAD   C  CR6   0   0.074  -0.7646   0.3258  -0.0128
 IMW  CAE   C  CR16  0  -0.414   0.2192   1.2328  -0.0420
 IMW  CAF   C  CR6   0   0.403   1.6488   0.8818  -0.0285
 IMW  CAG   C  CH3   0  -0.712   3.4734  -0.8985   0.0395
 IMW  CAH   C  CH1   0  -0.317  -2.2120   0.7403  -0.0291
 IMW  CAI   C  CH3   0  -0.651  -2.9456   0.2577  -1.2824
 IMW  OAJ   O  O     0  -0.374   2.5011   1.7469  -0.0575
 IMW  OAK   O  O     0  -0.371  -1.2225  -1.9965   0.0612
 IMW  CAL   C  CH3   0  -0.652  -2.9496   0.3450   1.2521
 IMW  HAB   H  HCR6  0   0.281   1.2684  -2.5275   0.0889
 IMW  HAE   H  HCR6  0   0.282  -0.0044   2.2932  -0.0781
 IMW  HAG   H  HCH3  0   0.260   3.9753  -0.5230  -0.8534
 IMW  HAGA  H  HCH3  0   0.260   3.9723  -0.4477   0.8986
 IMW  HAGB  H  HCH3  0   0.256   3.6163  -1.9759   0.0858
 IMW  HAH   H  HCH1  0   0.255  -2.2045   1.8338  -0.0661
 IMW  HAI   H  HCH3  0   0.234  -3.9432   0.6982  -1.3117
 IMW  HAIA  H  HCH3  0   0.233  -2.4234   0.5644  -2.1894
 IMW  HAIB  H  HCH3  0   0.233  -3.0591  -0.8244  -1.3010
 IMW  HAL   H  HCH3  0   0.233  -2.4309   0.7143   2.1376
 IMW  HALA  H  HCH3  0   0.234  -3.9474   0.7855   1.2470
 IMW  HALB  H  HCH3  0   0.233  -3.0620  -0.7334   1.3459

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
 IMW  CAA  CAB   double  1.337  0.020  1.337
 IMW  CAA  CAF   single  1.487  0.020  1.487
 IMW  CAA  CAG   single  1.490  0.020  1.490
 IMW  CAB  CAC   single  1.474  0.020  1.474
 IMW  CAC  CAD   single  1.491  0.020  1.491
 IMW  CAC  OAK   double  1.215  0.020  1.215
 IMW  CAD  CAE   double  1.338  0.020  1.338
 IMW  CAD  CAH   single  1.506  0.020  1.506
 IMW  CAE  CAF   single  1.472  0.020  1.472
 IMW  CAF  OAJ   double  1.215  0.020  1.215
 IMW  CAH  CAI   single  1.530  0.020  1.530
 IMW  CAH  CAL   single  1.530  0.020  1.530
 IMW  CAB  HAB   single  0.930  0.020  1.080
 IMW  CAE  HAE   single  0.930  0.020  1.080
 IMW  CAG  HAG   single  0.970  0.020  1.090
 IMW  CAG  HAGA  single  0.970  0.020  1.090
 IMW  CAG  HAGB  single  0.970  0.020  1.090
 IMW  CAH  HAH   single  0.970  0.020  1.090
 IMW  CAI  HAI   single  0.970  0.020  1.090
 IMW  CAI  HAIA  single  0.970  0.020  1.090
 IMW  CAI  HAIB  single  0.970  0.020  1.090
 IMW  CAL  HAL   single  0.970  0.020  1.090
 IMW  CAL  HALA  single  0.970  0.020  1.090
 IMW  CAL  HALB  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
 IMW  CAG   CAA  CAF   117.89  3.000
 IMW  CAG   CAA  CAB   123.74  3.000
 IMW  CAF   CAA  CAB   118.37  3.000
 IMW  HAB   CAB  CAC   115.65  3.000
 IMW  HAB   CAB  CAA   121.13  3.000
 IMW  CAC   CAB  CAA   123.22  3.000
 IMW  OAK   CAC  CAD   121.78  3.000
 IMW  OAK   CAC  CAB   119.71  3.000
 IMW  CAD   CAC  CAB   118.51  3.000
 IMW  CAH   CAD  CAE   121.32  3.000
 IMW  CAH   CAD  CAC   120.70  3.000
 IMW  CAE   CAD  CAC   117.98  3.000
 IMW  HAE   CAE  CAF   115.70  3.000
 IMW  HAE   CAE  CAD   120.79  3.000
 IMW  CAF   CAE  CAD   123.51  3.000
 IMW  OAJ   CAF  CAE   120.76  3.000
 IMW  OAJ   CAF  CAA   120.84  3.000
 IMW  CAE   CAF  CAA   118.40  3.000
 IMW  HAGB  CAG  HAGA  108.41  3.000
 IMW  HAGB  CAG  HAG   108.38  3.000
 IMW  HAGA  CAG  HAG   106.97  3.000
 IMW  HAGB  CAG  CAA   110.84  3.000
 IMW  HAGA  CAG  CAA   111.04  3.000
 IMW  HAG   CAG  CAA   111.07  3.000
 IMW  HAH   CAH  CAL   106.84  3.000
 IMW  HAH   CAH  CAI   106.91  3.000
 IMW  CAL   CAH  CAI   111.91  3.000
 IMW  HAH   CAH  CAD   105.60  3.000
 IMW  CAL   CAH  CAD   112.53  3.000
 IMW  CAI   CAH  CAD   112.51  3.000
 IMW  HAIB  CAI  HAIA  108.39  3.000
 IMW  HAIB  CAI  HAI   107.80  3.000
 IMW  HAIA  CAI  HAI   107.58  3.000
 IMW  HAIB  CAI  CAH   112.18  3.000
 IMW  HAIA  CAI  CAH   111.28  3.000
 IMW  HAI   CAI  CAH   109.45  3.000
 IMW  HALB  CAL  HALA  107.83  3.000
 IMW  HALB  CAL  HAL   108.34  3.000
 IMW  HALA  CAL  HAL   107.59  3.000
 IMW  HALB  CAL  CAH   112.20  3.000
 IMW  HALA  CAL  CAH   109.43  3.000
 IMW  HAL   CAL  CAH   111.29  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
 IMW  Var_01  CAI  CAH  CAD  CAC   -63.71  30.0  3
 IMW  Var_02  HAG  CAG  CAA  CAB   120.11  30.0  3
 IMW  Var_03  HAI  CAI  CAH  CAD  -172.20  30.0  3
 IMW  Var_04  HAL  CAL  CAH  CAD    53.50  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
 IMW  plan-1  CAA  0.020
 IMW  plan-1  CAB  0.020
 IMW  plan-1  CAC  0.020
 IMW  plan-1  CAD  0.020
 IMW  plan-1  CAE  0.020
 IMW  plan-1  CAF  0.020
 IMW  plan-1  CAG  0.020
 IMW  plan-1  CAH  0.020
 IMW  plan-1  OAJ  0.020
 IMW  plan-1  OAK  0.020
 IMW  plan-1  HAB  0.020
 IMW  plan-1  HAE  0.020

