# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:55:41 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 8-methoxy-6-methylquinolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)cc2C(=O)C=CNc12
#
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
 MQO  MQO  8-methoxy-6-methylquinolin-4(1H)-one  ligand  25  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQO
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
 MQO  CAA  C  CH3   0  -0.436   3.3631   1.7472  -0.0449
 MQO  CAB  C  CH3   0  -0.725   1.8675  -3.1920  -0.0582
 MQO  CAF  C  CR6   0   0.116   1.1593  -1.8694  -0.0348
 MQO  CAG  C  CR16  0  -0.390  -0.2124  -1.7832  -0.0086
 MQO  CAI  C  CR16  0  -0.510  -2.8652   0.8756   0.0419
 MQO  CAJ  C  CR16  0  -0.428   1.9200  -0.6832  -0.0407
 MQO  CAK  C  CR6   0   0.417  -2.3329  -0.4628   0.0401
 MQO  CAL  C  CR6   0   0.376   1.3140   0.5514  -0.0249
 MQO  CAM  C  CR16  0   0.029  -2.0506   1.9619   0.0271
 MQO  CAN  C  CR66  0  -0.114  -0.8606  -0.5376   0.0073
 MQO  CAO  C  CR66  0   0.281  -0.0984   0.6303  -0.0036
 MQO  NAH  N  NR16  0  -0.689  -0.7118   1.8543   0.0069
 MQO  OAE  O  O2    0  -0.479   1.9478   1.7372  -0.0276
 MQO  HA2  H  HCH3  0   0.265   3.6637   2.7913  -0.0440
 MQO  HA3  H  HCH3  0   0.234   3.7804   1.2560   0.8374
 MQO  HA1  H  HCH3  0   0.234   3.7585   1.2638  -0.9415
 MQO  HB2  H  HCH3  0   0.246   2.4871  -3.2918  -0.9513
 MQO  HB3  H  HCH3  0   0.246   2.5295  -3.3020   0.8025
 MQO  HB1  H  HCH3  0   0.246   1.1619  -4.0213  -0.0461
 MQO  HAG  H  HCR6  0   0.252  -0.8194  -2.6795  -0.0012
 MQO  HAI  H  HCR6  0   0.262  -3.9365   1.0201   0.0600
 MQO  HAJ  H  HCR6  0   0.282   2.9998  -0.7613  -0.0586
 MQO  HAM  H  HCR6  0   0.308  -2.4354   2.9718   0.0319
 MQO  HAH  H  HNR6  0   0.431  -0.1486   2.6904  -0.0041
 MQO  OAC  O  O     0  -0.453  -3.0340  -1.4720   0.0624

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
 MQO  CAA  OAE  single    1.415  0.020  1.415
 MQO  CAM  NAH  single    1.343  0.020  1.343
 MQO  CAM  CAI  double    1.358  0.020  1.358
 MQO  NAH  CAO  single    1.369  0.020  1.369
 MQO  OAE  CAL  single    1.345  0.020  1.345
 MQO  CAI  CAK  single    1.440  0.020  1.440
 MQO  CAO  CAL  aromatic  1.415  0.020  1.415
 MQO  CAO  CAN  aromatic  1.395  0.020  1.395
 MQO  CAL  CAJ  aromatic  1.375  0.020  1.375
 MQO  CAK  CAN  single    1.475  0.020  1.475
 MQO  CAK  OAC  double    1.229  0.020  1.229
 MQO  CAN  CAG  aromatic  1.404  0.020  1.404
 MQO  CAJ  CAF  aromatic  1.409  0.020  1.409
 MQO  CAG  CAF  aromatic  1.375  0.020  1.375
 MQO  CAF  CAB  single    1.500  0.020  1.500
 MQO  CAA  HA2  single    0.970  0.020  1.090
 MQO  CAA  HA3  single    0.970  0.020  1.090
 MQO  CAA  HA1  single    0.970  0.020  1.090
 MQO  CAB  HB2  single    0.970  0.020  1.090
 MQO  CAB  HB3  single    0.970  0.020  1.090
 MQO  CAB  HB1  single    0.970  0.020  1.090
 MQO  CAG  HAG  single    0.930  0.020  1.080
 MQO  CAI  HAI  single    0.930  0.020  1.080
 MQO  CAJ  HAJ  single    0.930  0.020  1.080
 MQO  CAM  HAM  single    0.930  0.020  1.080
 MQO  NAH  HAH  single    0.860  0.020  1.020

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
 MQO  HA1  CAA  HA3  109.00  3.000
 MQO  HA1  CAA  HA2  109.01  3.000
 MQO  HA3  CAA  HA2  109.01  3.000
 MQO  HA1  CAA  OAE  111.64  3.000
 MQO  HA3  CAA  OAE  111.64  3.000
 MQO  HA2  CAA  OAE  106.46  3.000
 MQO  HB1  CAB  HB3  107.91  3.000
 MQO  HB1  CAB  HB2  107.89  3.000
 MQO  HB3  CAB  HB2  106.96  3.000
 MQO  HB1  CAB  CAF  111.43  3.000
 MQO  HB3  CAB  CAF  111.27  3.000
 MQO  HB2  CAB  CAF  111.18  3.000
 MQO  CAJ  CAF  CAG  119.08  3.000
 MQO  CAG  CAF  CAB  121.77  3.000
 MQO  CAJ  CAF  CAB  119.15  3.000
 MQO  HAG  CAG  CAN  118.39  3.000
 MQO  HAG  CAG  CAF  120.52  3.000
 MQO  CAN  CAG  CAF  121.09  3.000
 MQO  HAI  CAI  CAM  119.19  3.000
 MQO  HAI  CAI  CAK  119.36  3.000
 MQO  CAM  CAI  CAK  121.45  3.000
 MQO  HAJ  CAJ  CAL  120.29  3.000
 MQO  HAJ  CAJ  CAF  118.53  3.000
 MQO  CAL  CAJ  CAF  121.18  3.000
 MQO  OAC  CAK  CAN  121.89  3.000
 MQO  OAC  CAK  CAI  123.52  3.000
 MQO  CAN  CAK  CAI  114.59  3.000
 MQO  OAE  CAL  CAO  114.92  3.000
 MQO  CAO  CAL  CAJ  119.35  3.000
 MQO  OAE  CAL  CAJ  125.73  3.000
 MQO  HAM  CAM  NAH  115.45  3.000
 MQO  HAM  CAM  CAI  122.27  3.000
 MQO  NAH  CAM  CAI  122.27  3.000
 MQO  CAO  CAN  CAK  120.22  3.000
 MQO  CAK  CAN  CAG  120.41  3.000
 MQO  CAO  CAN  CAG  119.37  3.000
 MQO  NAH  CAO  CAN  120.25  3.000
 MQO  CAN  CAO  CAL  119.94  3.000
 MQO  NAH  CAO  CAL  119.82  3.000
 MQO  HAH  NAH  CAO  119.42  3.000
 MQO  HAH  NAH  CAM  119.37  3.000
 MQO  CAO  NAH  CAM  121.22  3.000
 MQO  CAL  OAE  CAA  118.53  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
 MQO  CONST_01  CAO  CAL  CAJ  CAF     0.00   0.0  0
 MQO  CONST_02  CAO  CAN  CAG  CAF     0.00   0.0  0
 MQO  CONST_03  CAL  CAO  CAN  CAG     0.00   0.0  0
 MQO  CONST_04  CAL  CAJ  CAF  CAG     0.00   0.0  0
 MQO  CONST_05  CAN  CAO  CAL  CAJ     0.00   0.0  0
 MQO  CONST_06  CAN  CAG  CAF  CAJ     0.00   0.0  0
 MQO  CONST_07  CAL  CAJ  CAF  CAB   180.00   0.0  0
 MQO  CONST_08  CAN  CAG  CAF  CAB   180.00   0.0  0
 MQO  CONST_09  OAE  CAL  CAJ  CAF   180.00   0.0  0
 MQO  CONST_10  OAE  CAL  CAO  CAN   180.00   0.0  0
 MQO  CONST_11  OAE  CAL  CAO  NAH     0.00   0.0  0
 MQO  CONST_12  HAJ  CAJ  CAF  CAG   180.00   0.0  0
 MQO  CONST_13  HAG  CAG  CAF  CAJ   180.00   0.0  0
 MQO  Var_01    CAO  CAL  OAE  CAA   179.84  30.0  2
 MQO  Var_02    HB2  CAB  CAF  CAG   120.09  30.0  2
 MQO  Var_03    HA2  CAA  OAE  CAL  -179.99  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
 MQO  plan-1  CAB  0.020
 MQO  plan-1  CAF  0.020
 MQO  plan-1  CAG  0.020
 MQO  plan-1  CAI  0.020
 MQO  plan-1  CAJ  0.020
 MQO  plan-1  CAK  0.020
 MQO  plan-1  CAL  0.020
 MQO  plan-1  CAM  0.020
 MQO  plan-1  CAN  0.020
 MQO  plan-1  CAO  0.020
 MQO  plan-1  NAH  0.020
 MQO  plan-1  OAE  0.020
 MQO  plan-1  HAG  0.020
 MQO  plan-1  HAI  0.020
 MQO  plan-1  HAJ  0.020
 MQO  plan-1  HAM  0.020
 MQO  plan-1  HAH  0.020
 MQO  plan-1  OAC  0.020

