# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:28:53 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F
#
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
 AJ4  AJ4  7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one  ligand  31  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AJ4
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
 AJ4  CAA  C  CH3   0  -0.749  -3.8090   2.3692   0.6040
 AJ4  CAM  C  CR6   0   0.260  -3.2955   1.0018   0.2861
 AJ4  CAJ  C  CR16  0  -0.532  -4.1449  -0.0162   0.0196
 AJ4  CAQ  C  CR6   0   0.529  -3.6963  -1.3576  -0.2999
 AJ4  OAB  O  O     0  -0.497  -4.4465  -2.2946  -0.5490
 AJ4  NAL  N  NR16  0  -0.762  -2.3366  -1.5200  -0.3074
 AJ4  CAR  C  CR66  0   0.422  -1.4216  -0.5357  -0.0415
 AJ4  CAK  C  CR16  0  -0.370  -0.0552  -0.8216  -0.0779
 AJ4  CAS  C  CR66  0  -0.021  -1.8720   0.7580   0.2606
 AJ4  CAI  C  CR16  0  -0.325  -0.9132   1.7451   0.5249
 AJ4  CAH  C  CR16  0  -0.289   0.4332   1.4649   0.4865
 AJ4  CAO  C  CR6   0   0.089   0.8760   0.1675   0.1850
 AJ4  CAP  C  CR6   0  -0.145   2.3134  -0.1720   0.1803
 AJ4  CAG  C  CR16  0  -0.275   2.7916  -1.2742   0.8907
 AJ4  CAE  C  CR16  0  -0.256   4.1374  -1.6068   0.8873
 AJ4  CAD  C  CR16  0  -0.245   5.0385  -0.8374   0.1636
 AJ4  CAF  C  CR16  0  -0.402   4.5917   0.2600  -0.5584
 AJ4  CAN  C  CR6   0   0.519   3.2461   0.5687  -0.5356
 AJ4  FAC  F  F     0  -0.305   2.8224   1.6185  -1.2577
 AJ4  H1   H  HCH3  0   0.259  -3.4455   3.1024  -0.1178
 AJ4  H2   H  HCH3  0   0.265  -4.8965   2.3929   0.5899
 AJ4  H3   H  HCH3  0   0.259  -3.4741   2.6963   1.5898
 AJ4  H4   H  HCR6  0   0.269  -5.2157   0.1415   0.0340
 AJ4  H5   H  HNR6  0   0.414  -1.9921  -2.4448  -0.5292
 AJ4  H6   H  HCR6  0   0.277   0.2712  -1.8236  -0.3299
 AJ4  H7   H  HCR6  0   0.268  -1.2335   2.7484   0.7714
 AJ4  H8   H  HCR6  0   0.258   1.1456   2.2447   0.7177
 AJ4  H9   H  HCR6  0   0.269   2.0940  -1.8666   1.4693
 AJ4  H10  H  HCR6  0   0.265   4.4816  -2.4626   1.4519
 AJ4  H11  H  HCR6  0   0.271   6.0904  -1.0889   0.1559
 AJ4  H12  H  HCR6  0   0.282   5.2749   0.8641  -1.1409

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
 AJ4  OAB  CAQ  double    1.226  0.020  1.226
 AJ4  CAJ  CAQ  single    1.450  0.020  1.450
 AJ4  CAJ  CAM  double    1.352  0.020  1.352
 AJ4  CAQ  NAL  single    1.369  0.020  1.369
 AJ4  CAA  CAM  single    1.495  0.020  1.495
 AJ4  CAM  CAS  single    1.444  0.020  1.444
 AJ4  NAL  CAR  single    1.370  0.020  1.370
 AJ4  CAS  CAR  aromatic  1.403  0.020  1.403
 AJ4  CAS  CAI  aromatic  1.401  0.020  1.401
 AJ4  CAR  CAK  aromatic  1.396  0.020  1.396
 AJ4  CAI  CAH  aromatic  1.376  0.020  1.376
 AJ4  CAK  CAO  aromatic  1.384  0.020  1.384
 AJ4  CAH  CAO  aromatic  1.404  0.020  1.404
 AJ4  CAO  CAP  single    1.477  0.020  1.477
 AJ4  FAC  CAN  single    1.343  0.020  1.343
 AJ4  CAP  CAN  aromatic  1.390  0.020  1.390
 AJ4  CAP  CAG  aromatic  1.396  0.020  1.396
 AJ4  CAN  CAF  aromatic  1.381  0.020  1.381
 AJ4  CAG  CAE  aromatic  1.386  0.020  1.386
 AJ4  CAF  CAD  aromatic  1.387  0.020  1.387
 AJ4  CAE  CAD  aromatic  1.388  0.020  1.388
 AJ4  CAA  H1   single    0.970  0.020  1.090
 AJ4  CAA  H2   single    0.970  0.020  1.090
 AJ4  CAA  H3   single    0.970  0.020  1.090
 AJ4  CAJ  H4   single    0.930  0.020  1.080
 AJ4  NAL  H5   single    0.860  0.020  1.020
 AJ4  CAK  H6   single    0.930  0.020  1.080
 AJ4  CAI  H7   single    0.930  0.020  1.080
 AJ4  CAH  H8   single    0.930  0.020  1.080
 AJ4  CAG  H9   single    0.930  0.020  1.080
 AJ4  CAE  H10  single    0.930  0.020  1.080
 AJ4  CAD  H11  single    0.930  0.020  1.080
 AJ4  CAF  H12  single    0.930  0.020  1.080

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
 AJ4  H3   CAA  H2   108.18  3.000
 AJ4  H3   CAA  H1   107.09  3.000
 AJ4  H2   CAA  H1   108.04  3.000
 AJ4  H3   CAA  CAM  111.16  3.000
 AJ4  H2   CAA  CAM  111.14  3.000
 AJ4  H1   CAA  CAM  111.07  3.000
 AJ4  CAS  CAM  CAJ  119.24  3.000
 AJ4  CAS  CAM  CAA  119.78  3.000
 AJ4  CAJ  CAM  CAA  120.98  3.000
 AJ4  H4   CAJ  CAQ  116.34  3.000
 AJ4  H4   CAJ  CAM  120.60  3.000
 AJ4  CAQ  CAJ  CAM  123.06  3.000
 AJ4  NAL  CAQ  OAB  121.06  3.000
 AJ4  NAL  CAQ  CAJ  114.71  3.000
 AJ4  OAB  CAQ  CAJ  124.23  3.000
 AJ4  H5   NAL  CAR  118.16  3.000
 AJ4  H5   NAL  CAQ  116.61  3.000
 AJ4  CAR  NAL  CAQ  125.24  3.000
 AJ4  CAS  CAR  CAK  120.57  3.000
 AJ4  CAK  CAR  NAL  120.09  3.000
 AJ4  CAS  CAR  NAL  119.34  3.000
 AJ4  H6   CAK  CAO  120.17  3.000
 AJ4  H6   CAK  CAR  119.35  3.000
 AJ4  CAO  CAK  CAR  120.48  3.000
 AJ4  CAI  CAS  CAR  118.07  3.000
 AJ4  CAI  CAS  CAM  123.51  3.000
 AJ4  CAR  CAS  CAM  118.41  3.000
 AJ4  H7   CAI  CAH  119.02  3.000
 AJ4  H7   CAI  CAS  119.59  3.000
 AJ4  CAH  CAI  CAS  121.39  3.000
 AJ4  H8   CAH  CAO  120.31  3.000
 AJ4  H8   CAH  CAI  119.47  3.000
 AJ4  CAO  CAH  CAI  120.20  3.000
 AJ4  CAP  CAO  CAH  121.34  3.000
 AJ4  CAP  CAO  CAK  119.34  3.000
 AJ4  CAH  CAO  CAK  119.29  3.000
 AJ4  CAN  CAP  CAG  116.95  3.000
 AJ4  CAG  CAP  CAO  120.88  3.000
 AJ4  CAN  CAP  CAO  122.16  3.000
 AJ4  H9   CAG  CAE  119.70  3.000
 AJ4  H9   CAG  CAP  118.91  3.000
 AJ4  CAE  CAG  CAP  121.38  3.000
 AJ4  H10  CAE  CAD  120.27  3.000
 AJ4  H10  CAE  CAG  119.83  3.000
 AJ4  CAD  CAE  CAG  119.89  3.000
 AJ4  H11  CAD  CAF  119.56  3.000
 AJ4  H11  CAD  CAE  120.40  3.000
 AJ4  CAF  CAD  CAE  120.04  3.000
 AJ4  H12  CAF  CAN  119.96  3.000
 AJ4  H12  CAF  CAD  121.22  3.000
 AJ4  CAN  CAF  CAD  118.82  3.000
 AJ4  FAC  CAN  CAF  118.26  3.000
 AJ4  CAF  CAN  CAP  122.92  3.000
 AJ4  FAC  CAN  CAP  118.81  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
 AJ4  CONST_01  CAH  CAI  CAS  CAR     0.00   0.0  0
 AJ4  CONST_02  CAH  CAO  CAK  CAR     0.00   0.0  0
 AJ4  CONST_03  CAP  CAO  CAK  CAR   180.00   0.0  0
 AJ4  CONST_04  CAI  CAS  CAR  CAK     0.00   0.0  0
 AJ4  CONST_05  CAI  CAH  CAO  CAK     0.00   0.0  0
 AJ4  CONST_08  CAO  CAK  CAR  CAS     0.00   0.0  0
 AJ4  CONST_09  CAO  CAH  CAI  CAS     0.00   0.0  0
 AJ4  CONST_10  CAP  CAO  CAH  CAI   180.00   0.0  0
 AJ4  CONST_13  CAF  CAN  CAP  CAO   180.00   0.0  0
 AJ4  CONST_14  CAE  CAG  CAP  CAO   180.00   0.0  0
 AJ4  CONST_15  CAD  CAF  CAN  CAP     0.00   0.0  0
 AJ4  CONST_16  CAD  CAE  CAG  CAP     0.00   0.0  0
 AJ4  CONST_17  CAF  CAN  CAP  CAG     0.00   0.0  0
 AJ4  CONST_18  CAF  CAD  CAE  CAG     0.00   0.0  0
 AJ4  CONST_19  CAN  CAP  CAG  CAE     0.00   0.0  0
 AJ4  CONST_20  CAN  CAF  CAD  CAE     0.00   0.0  0
 AJ4  CONST_21  CAR  NAL  CAQ  CAJ     0.00   0.0  0
 AJ4  CONST_22  FAC  CAN  CAP  CAO     0.00   0.0  0
 AJ4  CONST_23  FAC  CAN  CAP  CAG   180.00   0.0  0
 AJ4  CONST_24  FAC  CAN  CAF  CAD   180.00   0.0  0
 AJ4  CONST_25  CAR  NAL  CAQ  OAB   180.00   0.0  0
 AJ4  CONST_26  H7   CAI  CAS  CAM     0.00   0.0  0
 AJ4  CONST_27  H6   CAK  CAR  NAL     0.00   0.0  0
 AJ4  CONST_28  H8   CAH  CAO  CAK   180.00   0.0  0
 AJ4  CONST_29  H9   CAG  CAP  CAO     0.00   0.0  0
 AJ4  CONST_30  H12  CAF  CAN  CAP   180.00   0.0  0
 AJ4  CONST_31  H10  CAE  CAG  CAP   180.00   0.0  0
 AJ4  CONST_32  H11  CAD  CAE  CAG   180.00   0.0  0
 AJ4  CONST_33  H5   NAL  CAQ  CAJ   180.00   0.0  0
 AJ4  Var_01    H1   CAA  CAM  CAJ  -119.96  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
 AJ4  plan-1  CAO  0.020
 AJ4  plan-1  CAP  0.020
 AJ4  plan-1  CAG  0.020
 AJ4  plan-1  CAE  0.020
 AJ4  plan-1  CAD  0.020
 AJ4  plan-1  CAF  0.020
 AJ4  plan-1  CAN  0.020
 AJ4  plan-1  FAC  0.020
 AJ4  plan-1  H9   0.020
 AJ4  plan-1  H10  0.020
 AJ4  plan-1  H11  0.020
 AJ4  plan-1  H12  0.020
 AJ4  plan-2  CAA  0.020
 AJ4  plan-2  CAM  0.020
 AJ4  plan-2  CAJ  0.020
 AJ4  plan-2  CAQ  0.020
 AJ4  plan-2  OAB  0.020
 AJ4  plan-2  NAL  0.020
 AJ4  plan-2  CAR  0.020
 AJ4  plan-2  CAK  0.020
 AJ4  plan-2  CAS  0.020
 AJ4  plan-2  CAI  0.020
 AJ4  plan-2  CAH  0.020
 AJ4  plan-2  CAO  0.020
 AJ4  plan-2  CAP  0.020
 AJ4  plan-2  H4   0.020
 AJ4  plan-2  H5   0.020
 AJ4  plan-2  H6   0.020
 AJ4  plan-2  H7   0.020
 AJ4  plan-2  H8   0.020

