# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 18:43:30 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=Cc2ccccc12
#
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
 12Q  12Q  1-methylquinolin-2(1H)-one  ligand  21  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_12Q
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
 12Q  CAH   C  CH3   0  -0.567   1.4211   2.1261  -0.0079
 12Q  NAC   N  NR6   0  -0.599   1.0261   0.7265  -0.0092
 12Q  CAA   C  CR66  0   0.390  -0.3230   0.4207  -0.0037
 12Q  CAD   C  CR16  0  -0.329  -1.2999   1.4260   0.0038
 12Q  CAI   C  CR16  0  -0.250  -2.6397   1.0907   0.0073
 12Q  CAK   C  CR16  0  -0.263  -3.0529  -0.2417   0.0046
 12Q  CAF   C  CR16  0  -0.316  -2.1004  -1.2363  -0.0011
 12Q  CAB   C  CR66  0   0.021  -0.7356  -0.9249  -0.0051
 12Q  CAE   C  CR16  0  -0.129   0.2695  -1.9415  -0.0101
 12Q  CAJ   C  CR16  0  -0.445   1.5727  -1.6160  -0.0138
 12Q  CAG   C  CR6   0   0.547   2.0198  -0.2354  -0.0129
 12Q  OAL   O  OC    0  -0.498   3.2076   0.0671  -0.0157
 12Q  HAH1  H  HCH3  0   0.283   2.5018   2.1910  -0.0177
 12Q  HAH2  H  HCH3  0   0.259   1.0334   2.6346  -0.8898
 12Q  HAH3  H  HCH3  0   0.259   1.0490   2.6293   0.8839
 12Q  HAD   H  HCR6  0   0.288  -1.0280   2.4713   0.0067
 12Q  HAI   H  HCR6  0   0.268  -3.3764   1.8829   0.0122
 12Q  HAK   H  HCR6  0   0.262  -4.1060  -0.4868   0.0069
 12Q  HAF   H  HCR6  0   0.265  -2.3951  -2.2787  -0.0018
 12Q  HAE   H  HCR6  0   0.277  -0.0372  -2.9805  -0.0106
 12Q  HAJ   H  HCR6  0   0.277   2.3451  -2.3724  -0.0169

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
 12Q  CAH  NAC   single    1.454  0.020  1.454
 12Q  CAH  HAH1  single    0.970  0.020  1.090
 12Q  CAH  HAH2  single    0.970  0.020  1.090
 12Q  CAH  HAH3  single    0.970  0.020  1.090
 12Q  NAC  CAA   aromatic  1.383  0.020  1.383
 12Q  NAC  CAG   aromatic  1.383  0.020  1.383
 12Q  CAA  CAD   aromatic  1.402  0.020  1.402
 12Q  CAA  CAB   aromatic  1.407  0.020  1.407
 12Q  CAD  CAI   aromatic  1.381  0.020  1.381
 12Q  CAD  HAD   single    0.930  0.020  1.080
 12Q  CAI  CAK   aromatic  1.395  0.020  1.395
 12Q  CAI  HAI   single    0.930  0.020  1.080
 12Q  CAK  CAF   aromatic  1.377  0.020  1.377
 12Q  CAK  HAK   single    0.930  0.020  1.080
 12Q  CAF  CAB   aromatic  1.400  0.020  1.400
 12Q  CAF  HAF   single    0.930  0.020  1.080
 12Q  CAB  CAE   aromatic  1.430  0.020  1.430
 12Q  CAE  CAJ   aromatic  1.343  0.020  1.343
 12Q  CAE  HAE   single    0.930  0.020  1.080
 12Q  CAJ  CAG   aromatic  1.451  0.020  1.451
 12Q  CAJ  HAJ   single    0.930  0.020  1.080
 12Q  CAG  OAL   double    1.226  0.020  1.226

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
 12Q  HAH3  CAH  HAH2  108.99  3.000
 12Q  HAH3  CAH  HAH1  108.70  3.000
 12Q  HAH2  CAH  HAH1  108.66  3.000
 12Q  HAH3  CAH  NAC   110.64  3.000
 12Q  HAH2  CAH  NAC   110.61  3.000
 12Q  HAH1  CAH  NAC   109.20  3.000
 12Q  CAG   NAC  CAA   123.16  3.000
 12Q  CAG   NAC  CAH   118.31  3.000
 12Q  CAA   NAC  CAH   118.53  3.000
 12Q  CAB   CAA  CAD   118.78  3.000
 12Q  CAB   CAA  NAC   119.82  3.000
 12Q  CAD   CAA  NAC   121.40  3.000
 12Q  HAD   CAD  CAI   118.63  3.000
 12Q  HAD   CAD  CAA   121.25  3.000
 12Q  CAI   CAD  CAA   120.12  3.000
 12Q  HAI   CAI  CAK   119.85  3.000
 12Q  HAI   CAI  CAD   118.87  3.000
 12Q  CAK   CAI  CAD   121.28  3.000
 12Q  HAK   CAK  CAF   120.66  3.000
 12Q  HAK   CAK  CAI   120.33  3.000
 12Q  CAF   CAK  CAI   119.01  3.000
 12Q  HAF   CAF  CAB   118.64  3.000
 12Q  HAF   CAF  CAK   120.45  3.000
 12Q  CAB   CAF  CAK   120.91  3.000
 12Q  CAE   CAB  CAF   121.82  3.000
 12Q  CAE   CAB  CAA   118.28  3.000
 12Q  CAF   CAB  CAA   119.90  3.000
 12Q  HAE   CAE  CAJ   120.47  3.000
 12Q  HAE   CAE  CAB   118.88  3.000
 12Q  CAJ   CAE  CAB   120.65  3.000
 12Q  HAJ   CAJ  CAG   116.46  3.000
 12Q  HAJ   CAJ  CAE   121.57  3.000
 12Q  CAG   CAJ  CAE   121.97  3.000
 12Q  OAL   CAG  CAJ   122.23  3.000
 12Q  OAL   CAG  NAC   121.64  3.000
 12Q  CAJ   CAG  NAC   116.12  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
 12Q  CONST_01  CAI   CAD  CAA  NAC   180.00   0.0  0
 12Q  CONST_02  CAF   CAB  CAA  NAC   180.00   0.0  0
 12Q  CONST_03  CAE   CAB  CAA  NAC     0.00   0.0  0
 12Q  CONST_04  CAE   CAJ  CAG  NAC     0.00   0.0  0
 12Q  CONST_05  CAJ   CAG  NAC  CAA     0.00   0.0  0
 12Q  CONST_06  CAK   CAI  CAD  CAA     0.00   0.0  0
 12Q  CONST_07  CAK   CAF  CAB  CAA     0.00   0.0  0
 12Q  CONST_08  CAJ   CAE  CAB  CAA     0.00   0.0  0
 12Q  CONST_09  CAG   NAC  CAA  CAD   180.00   0.0  0
 12Q  CONST_10  CAF   CAB  CAA  CAD     0.00   0.0  0
 12Q  CONST_11  CAE   CAB  CAA  CAD   180.00   0.0  0
 12Q  CONST_12  CAF   CAK  CAI  CAD     0.00   0.0  0
 12Q  CONST_13  CAB   CAA  CAD  CAI     0.00   0.0  0
 12Q  CONST_14  CAB   CAF  CAK  CAI     0.00   0.0  0
 12Q  CONST_15  CAE   CAB  CAF  CAK   180.00   0.0  0
 12Q  CONST_16  CAJ   CAE  CAB  CAF   180.00   0.0  0
 12Q  CONST_17  CAG   NAC  CAA  CAB     0.00   0.0  0
 12Q  CONST_18  CAG   CAJ  CAE  CAB     0.00   0.0  0
 12Q  CONST_19  CAD   CAA  NAC  CAH     0.00   0.0  0
 12Q  CONST_20  CAB   CAA  NAC  CAH   180.00   0.0  0
 12Q  CONST_21  CAJ   CAG  NAC  CAH   180.00   0.0  0
 12Q  CONST_22  OAL   CAG  NAC  CAA   180.00   0.0  0
 12Q  CONST_23  OAL   CAG  CAJ  CAE   180.00   0.0  0
 12Q  CONST_24  HAD   CAD  CAA  NAC     0.00   0.0  0
 12Q  CONST_25  HAJ   CAJ  CAG  NAC   180.00   0.0  0
 12Q  CONST_26  HAI   CAI  CAD  CAA   180.00   0.0  0
 12Q  CONST_27  HAF   CAF  CAB  CAA   180.00   0.0  0
 12Q  CONST_28  HAE   CAE  CAB  CAA   180.00   0.0  0
 12Q  CONST_29  HAK   CAK  CAI  CAD   180.00   0.0  0
 12Q  CONST_30  OAL   CAG  NAC  CAH     0.00   0.0  0
 12Q  Var_01    HAH1  CAH  NAC  CAA  -179.71  30.0  2

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
 12Q  plan-1  CAH  0.020
 12Q  plan-1  NAC  0.020
 12Q  plan-1  CAA  0.020
 12Q  plan-1  CAD  0.020
 12Q  plan-1  CAI  0.020
 12Q  plan-1  CAK  0.020
 12Q  plan-1  CAF  0.020
 12Q  plan-1  CAB  0.020
 12Q  plan-1  CAE  0.020
 12Q  plan-1  CAJ  0.020
 12Q  plan-1  CAG  0.020
 12Q  plan-1  OAL  0.020
 12Q  plan-1  HAD  0.020
 12Q  plan-1  HAI  0.020
 12Q  plan-1  HAK  0.020
 12Q  plan-1  HAF  0.020
 12Q  plan-1  HAE  0.020
 12Q  plan-1  HAJ  0.020

