# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:10:09 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=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
 4L2  4L2  1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one  ligand  38  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4L2
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
 4L2  OAC  O  O     0  -0.501   2.4631  -0.2615   2.1216
 4L2  CAM  C  C     0   0.528   3.0308  -0.0671   1.0557
 4L2  CAK  C  CH2   0  -0.563   4.5135   0.2127   1.0001
 4L2  CAI  C  CH2   0  -0.454   5.1531   0.0013  -0.3629
 4L2  CAJ  C  CH2   0  -0.469   4.3063   0.6858  -1.4200
 4L2  CAL  C  CH2   0  -0.280   2.9234   0.0684  -1.4501
 4L2  NAS  N  NT    0  -0.575   2.3431  -0.0570  -0.1123
 4L2  CAO  C  CR6   0   0.337   0.9613  -0.3873  -0.0720
 4L2  CAH  C  CR16  0  -0.369   0.0261   0.6266  -0.0352
 4L2  CAR  C  CR66  0   0.402  -1.3428   0.3291  -0.0336
 4L2  NAT  N  NR6   0  -0.612  -2.2809   1.3422   0.0064
 4L2  CAB  C  CH3   0  -0.567  -1.8249   2.7221   0.0526
 4L2  CAP  C  CR6   0   0.557  -3.6402   1.0958   0.0022
 4L2  OAD  O  O     0  -0.500  -4.4594   2.0076   0.0297
 4L2  CAG  C  CR16  0  -0.523  -4.0375  -0.2957  -0.0353
 4L2  CAN  C  CR6   0   0.271  -3.1620  -1.3197  -0.0684
 4L2  CAA  C  CH3   0  -0.753  -3.6309  -2.7380  -0.1011
 4L2  CAQ  C  CR66  0  -0.013  -1.7510  -1.0187  -0.0708
 4L2  CAF  C  CR16  0  -0.340  -0.7769  -2.0229  -0.1130
 4L2  CAE  C  CR16  0  -0.274   0.5665  -1.7221  -0.1141
 4L2  H1   H  HCH2  0   0.270   4.6469   1.2536   1.3131
 4L2  H2   H  HCH2  0   0.272   4.9884  -0.3984   1.7688
 4L2  H3   H  HCH2  0   0.251   6.1700   0.3946  -0.3575
 4L2  H4   H  HCH2  0   0.232   5.2291  -1.0673  -0.5835
 4L2  H5   H  HCH2  0   0.237   4.2352   1.7557  -1.2048
 4L2  H6   H  HCH2  0   0.255   4.7465   0.5858  -2.4129
 4L2  H7   H  HCH2  0   0.260   2.2471   0.6763  -2.0531
 4L2  H8   H  HCH2  0   0.244   2.9675  -0.9223  -1.9148
 4L2  H9   H  HCR6  0   0.290   0.3795   1.6474  -0.0094
 4L2  H10  H  HCH3  0   0.259  -1.2492   2.9687  -0.8391
 4L2  H11  H  HCH3  0   0.285  -2.6847   3.3781   0.1024
 4L2  H12  H  HCH3  0   0.259  -1.2054   2.8924   0.9323
 4L2  H13  H  HCR6  0   0.267  -5.1043  -0.4781  -0.0324
 4L2  H14  H  HCH3  0   0.266  -4.7175  -2.7898  -0.0950
 4L2  H15  H  HCH3  0   0.259  -3.2713  -3.2515  -0.9942
 4L2  H16  H  HCH3  0   0.260  -3.2605  -3.2943   0.7614
 4L2  H17  H  HCR6  0   0.268  -1.0829  -3.0599  -0.1448
 4L2  H18  H  HCR6  0   0.265   1.3091  -2.5080  -0.1474

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
 4L2  CAJ  CAL  single    1.515  0.020  1.515
 4L2  CAJ  CAI  single    1.518  0.020  1.518
 4L2  CAL  NAS  single    1.464  0.020  1.464
 4L2  CAI  CAK  single    1.520  0.020  1.520
 4L2  NAS  CAO  single    1.421  0.020  1.421
 4L2  NAS  CAM  single    1.355  0.020  1.355
 4L2  CAK  CAM  single    1.510  0.020  1.510
 4L2  CAE  CAO  aromatic  1.393  0.020  1.393
 4L2  CAE  CAF  aromatic  1.377  0.020  1.377
 4L2  CAO  CAH  aromatic  1.380  0.020  1.380
 4L2  CAM  OAC  double    1.223  0.020  1.223
 4L2  CAF  CAQ  aromatic  1.400  0.020  1.400
 4L2  CAH  CAR  aromatic  1.401  0.020  1.401
 4L2  CAQ  CAR  aromatic  1.409  0.020  1.409
 4L2  CAQ  CAN  single    1.443  0.020  1.443
 4L2  CAR  NAT  single    1.381  0.020  1.381
 4L2  CAN  CAA  single    1.494  0.020  1.494
 4L2  CAN  CAG  double    1.348  0.020  1.348
 4L2  NAT  CAB  single    1.454  0.020  1.454
 4L2  NAT  CAP  single    1.381  0.020  1.381
 4L2  CAG  CAP  single    1.448  0.020  1.448
 4L2  CAP  OAD  double    1.226  0.020  1.226
 4L2  CAK  H1   single    0.970  0.020  1.090
 4L2  CAK  H2   single    0.970  0.020  1.090
 4L2  CAI  H3   single    0.970  0.020  1.090
 4L2  CAI  H4   single    0.970  0.020  1.090
 4L2  CAJ  H5   single    0.970  0.020  1.090
 4L2  CAJ  H6   single    0.970  0.020  1.090
 4L2  CAL  H7   single    0.970  0.020  1.090
 4L2  CAL  H8   single    0.970  0.020  1.090
 4L2  CAH  H9   single    0.930  0.020  1.080
 4L2  CAB  H10  single    0.970  0.020  1.090
 4L2  CAB  H11  single    0.970  0.020  1.090
 4L2  CAB  H12  single    0.970  0.020  1.090
 4L2  CAG  H13  single    0.930  0.020  1.080
 4L2  CAA  H14  single    0.970  0.020  1.090
 4L2  CAA  H15  single    0.970  0.020  1.090
 4L2  CAA  H16  single    0.970  0.020  1.090
 4L2  CAF  H17  single    0.930  0.020  1.080
 4L2  CAE  H18  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
 4L2  NAS  CAM  CAK  117.72  3.000
 4L2  CAK  CAM  OAC  121.15  3.000
 4L2  NAS  CAM  OAC  121.10  3.000
 4L2  H2   CAK  H1   106.14  3.000
 4L2  H2   CAK  CAI  111.76  3.000
 4L2  H1   CAK  CAI  109.71  3.000
 4L2  H2   CAK  CAM  107.32  3.000
 4L2  H1   CAK  CAM  106.57  3.000
 4L2  CAI  CAK  CAM  114.86  3.000
 4L2  H4   CAI  H3   106.78  3.000
 4L2  H4   CAI  CAJ  109.81  3.000
 4L2  H3   CAI  CAJ  111.17  3.000
 4L2  H4   CAI  CAK  110.24  3.000
 4L2  H3   CAI  CAK  109.74  3.000
 4L2  CAJ  CAI  CAK  109.09  3.000
 4L2  H6   CAJ  H5   107.16  3.000
 4L2  H6   CAJ  CAL  108.24  3.000
 4L2  H5   CAJ  CAL  110.07  3.000
 4L2  H6   CAJ  CAI  111.57  3.000
 4L2  H5   CAJ  CAI  109.91  3.000
 4L2  CAL  CAJ  CAI  109.84  3.000
 4L2  H8   CAL  H7   107.13  3.000
 4L2  H8   CAL  NAS  109.04  3.000
 4L2  H7   CAL  NAS  107.89  3.000
 4L2  H8   CAL  CAJ  109.90  3.000
 4L2  H7   CAL  CAJ  110.48  3.000
 4L2  NAS  CAL  CAJ  112.25  3.000
 4L2  CAO  NAS  CAL  115.54  3.000
 4L2  CAO  NAS  CAM  117.85  3.000
 4L2  CAL  NAS  CAM  125.95  3.000
 4L2  CAE  CAO  CAH  120.86  3.000
 4L2  CAH  CAO  NAS  119.27  3.000
 4L2  CAE  CAO  NAS  119.83  3.000
 4L2  H9   CAH  CAR  121.35  3.000
 4L2  H9   CAH  CAO  118.24  3.000
 4L2  CAR  CAH  CAO  120.42  3.000
 4L2  CAQ  CAR  NAT  120.38  3.000
 4L2  NAT  CAR  CAH  120.52  3.000
 4L2  CAQ  CAR  CAH  119.10  3.000
 4L2  CAP  NAT  CAB  118.55  3.000
 4L2  CAP  NAT  CAR  122.50  3.000
 4L2  CAB  NAT  CAR  118.95  3.000
 4L2  H12  CAB  H11  108.65  3.000
 4L2  H12  CAB  H10  108.97  3.000
 4L2  H11  CAB  H10  108.67  3.000
 4L2  H12  CAB  NAT  110.63  3.000
 4L2  H11  CAB  NAT  109.11  3.000
 4L2  H10  CAB  NAT  110.75  3.000
 4L2  CAG  CAP  OAD  122.14  3.000
 4L2  OAD  CAP  NAT  121.65  3.000
 4L2  CAG  CAP  NAT  116.21  3.000
 4L2  H13  CAG  CAN  120.83  3.000
 4L2  H13  CAG  CAP  115.62  3.000
 4L2  CAN  CAG  CAP  123.55  3.000
 4L2  CAQ  CAN  CAA  120.33  3.000
 4L2  CAA  CAN  CAG  121.19  3.000
 4L2  CAQ  CAN  CAG  118.49  3.000
 4L2  H16  CAA  H15  107.17  3.000
 4L2  H16  CAA  H14  108.08  3.000
 4L2  H15  CAA  H14  108.14  3.000
 4L2  H16  CAA  CAN  111.11  3.000
 4L2  H15  CAA  CAN  111.18  3.000
 4L2  H14  CAA  CAN  111.01  3.000
 4L2  CAF  CAQ  CAN  122.07  3.000
 4L2  CAN  CAQ  CAR  118.88  3.000
 4L2  CAF  CAQ  CAR  119.05  3.000
 4L2  H17  CAF  CAE  119.05  3.000
 4L2  H17  CAF  CAQ  119.46  3.000
 4L2  CAE  CAF  CAQ  121.49  3.000
 4L2  H18  CAE  CAF  120.75  3.000
 4L2  H18  CAE  CAO  120.17  3.000
 4L2  CAF  CAE  CAO  119.08  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
 4L2  CONST_01  CAQ  CAF  CAE  CAO    0.00   0.0  0
 4L2  CONST_02  CAQ  CAR  CAH  CAO    0.00   0.0  0
 4L2  CONST_03  CAF  CAE  CAO  CAH    0.00   0.0  0
 4L2  CONST_04  CAF  CAQ  CAR  CAH    0.00   0.0  0
 4L2  CONST_05  CAE  CAO  CAH  CAR    0.00   0.0  0
 4L2  CONST_06  CAE  CAF  CAQ  CAR    0.00   0.0  0
 4L2  CONST_07  CAF  CAE  CAO  NAS  180.00   0.0  0
 4L2  CONST_08  CAR  CAH  CAO  NAS  180.00   0.0  0
 4L2  CONST_09  CAL  NAS  CAM  CAK    0.00   0.0  0
 4L2  CONST_10  CAO  NAS  CAM  CAK  180.00   0.0  0
 4L2  CONST_11  CAG  CAP  NAT  CAR    0.00   0.0  0
 4L2  CONST_12  CAL  NAS  CAM  OAC  180.00   0.0  0
 4L2  CONST_13  CAO  NAS  CAM  OAC    0.00   0.0  0
 4L2  CONST_14  OAD  CAP  NAT  CAR  180.00   0.0  0
 4L2  CONST_15  CAG  CAP  NAT  CAB  180.00   0.0  0
 4L2  CONST_16  H18  CAE  CAO  NAS    0.00   0.0  0
 4L2  CONST_17  H9   CAH  CAO  NAS    0.00   0.0  0
 4L2  CONST_18  H17  CAF  CAE  CAO  180.00   0.0  0
 4L2  CONST_19  OAD  CAP  NAT  CAB    0.00   0.0  0
 4L2  Var_01    CAJ  CAL  NAS  CAM  -20.96  30.0  1
 4L2  Var_02    CAE  CAO  NAS  CAM  -84.79  30.0  2
 4L2  Var_03    CAJ  CAI  CAK  CAM   47.78  30.0  1
 4L2  Var_04    CAL  CAJ  CAI  CAK  -61.76  30.0  1
 4L2  Var_05    NAS  CAL  CAJ  CAI   47.98  30.0  1
 4L2  Var_06    NAS  CAM  CAK  CAI  -20.26  30.0  1
 4L2  Var_07    H10  CAB  NAT  CAR   61.69  30.0  3
 4L2  Var_08    H14  CAA  CAN  CAG    0.05  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
 4L2  plan-1  NAS  0.020
 4L2  plan-1  CAO  0.020
 4L2  plan-1  CAH  0.020
 4L2  plan-1  CAR  0.020
 4L2  plan-1  NAT  0.020
 4L2  plan-1  CAB  0.020
 4L2  plan-1  CAP  0.020
 4L2  plan-1  OAD  0.020
 4L2  plan-1  CAG  0.020
 4L2  plan-1  CAN  0.020
 4L2  plan-1  CAA  0.020
 4L2  plan-1  CAQ  0.020
 4L2  plan-1  CAF  0.020
 4L2  plan-1  CAE  0.020
 4L2  plan-1  H9   0.020
 4L2  plan-1  H13  0.020
 4L2  plan-1  H17  0.020
 4L2  plan-1  H18  0.020
 4L2  plan-2  OAC  0.020
 4L2  plan-2  CAM  0.020
 4L2  plan-2  CAK  0.020
 4L2  plan-2  CAL  0.020
 4L2  plan-2  NAS  0.020
 4L2  plan-2  CAO  0.020

