# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:21:13 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4
#
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
 8HR  8HR  'propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate'  ligand  55  31  .  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_8HR
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
 8HR  CAA  C   CR66  0   0.210  -2.3169   0.5986  -0.3339
 8HR  CAB  C   CR66  0   0.158  -2.9150   1.7489   0.2392
 8HR  CAC  C   CR16  0  -0.303  -2.1523   2.9265   0.3823
 8HR  CAD  C   CR16  0  -0.259  -0.8496   2.9601  -0.0289
 8HR  CAE  C   CR6   0  -0.080  -0.2372   1.8104  -0.5747
 8HR  CAF  C   CR16  0  -0.311  -0.9634   0.6599  -0.7340
 8HR  CAH  C   CR6   0   0.212  -4.2253  -0.6606  -0.1378
 8HR  CAI  C   CR16  0  -0.295  -4.9197   0.4233   0.4578
 8HR  CAJ  C   CR6   0   0.019  -4.2655   1.6044   0.6353
 8HR  CAK  C   CR6   0   0.068  -4.8968  -1.9632  -0.3347
 8HR  CAL  C   C     0   0.533   1.1610   1.9369  -1.0976
 8HR  CAO  C   CH2   0  -0.315   1.9183   0.0564   0.3560
 8HR  CAP  C   CH2   0  -0.302   3.0165   0.2677   1.3911
 8HR  CAR  C   CH2   0  -0.316   4.4721   1.1970  -0.3014
 8HR  CAS  C   CH2   0  -0.311   3.3857   0.9829  -1.3454
 8HR  CAT  C   C     0   0.765   5.2159  -0.7319   1.0902
 8HR  CAW  C   CH2   0  -0.144   7.3651  -1.5986   0.6174
 8HR  CAX  C   CH2   0  -0.467   8.5240  -1.2762  -0.3019
 8HR  CAY  C   CH3   0  -0.673   9.6464  -2.2935  -0.1446
 8HR  CAZ  C   CR16  0  -0.281  -4.1312  -3.1267  -0.4340
 8HR  CBA  C   CR16  0  -0.240  -4.7404  -4.3579  -0.6131
 8HR  CBB  C   CR16  0  -0.257  -6.1241  -4.4466  -0.7066
 8HR  CBC  C   CR16  0  -0.238  -6.8932  -3.2946  -0.6189
 8HR  CBD  C   CR16  0  -0.318  -6.2851  -2.0618  -0.4309
 8HR  NAG  N   N     0  -0.464  -2.9753  -0.5646  -0.5134
 8HR  NAM  N   NT    0  -0.461   2.0650   1.0041  -0.7373
 8HR  NAQ  N   NT    0  -0.496   4.3234   0.2312   0.7709
 8HR  OAN  O   O     0  -0.481   1.4156   2.8633  -1.8554
 8HR  OAU  O   O     0  -0.527   5.0322  -1.5895   1.9328
 8HR  OAV  O   O2    0  -0.484   6.3408  -0.6283   0.3833
 8HR  H1   H   HCR6  0   0.268  -2.5992   3.8115   0.8133
 8HR  H2   H   HCR6  0   0.273  -0.2779   3.8724   0.0764
 8HR  H3   H   HCR6  0   0.279  -0.5283  -0.2312  -1.1694
 8HR  H4   H   HCR6  0   0.296  -5.9423   0.3119   0.7875
 8HR  CL1  CL  CL    0  -0.094  -5.0916   2.9280   1.3658
 8HR  H6   H   HCH2  0   0.256   1.9711  -0.9631  -0.0378
 8HR  H7   H   HCH2  0   0.282   0.9560   0.1764   0.8445
 8HR  H8   H   HCH2  0   0.251   2.8772   1.2409   1.8724
 8HR  H9   H   HCH2  0   0.278   2.9411  -0.4971   2.1590
 8HR  H10  H   HCH2  0   0.282   5.4466   1.1167  -0.7722
 8HR  H11  H   HCH2  0   0.252   4.3882   2.2054   0.1159
 8HR  H12  H   HCH2  0   0.276   3.4506   1.7497  -2.1119
 8HR  H13  H   HCH2  0   0.257   3.5294   0.0102  -1.8256
 8HR  H14  H   HCH2  0   0.225   6.9833  -2.6026   0.4134
 8HR  H15  H   HCH2  0   0.226   7.6846  -1.5655   1.6623
 8HR  H16  H   HCH2  0   0.231   8.1761  -1.2677  -1.3378
 8HR  H17  H   HCH2  0   0.232   8.8990  -0.2736  -0.0820
 8HR  H18  H   HCH3  0   0.224  10.0232  -2.3191   0.8792
 8HR  H19  H   HCH3  0   0.225   9.3109  -3.2996  -0.4005
 8HR  H20  H   HCH3  0   0.239  10.4844  -2.0491  -0.7964
 8HR  H21  H   HCR6  0   0.257  -3.0539  -3.0627  -0.3629
 8HR  H22  H   HCR6  0   0.261  -4.1326  -5.2510  -0.6779
 8HR  H23  H   HCR6  0   0.262  -6.5996  -5.4082  -0.8495
 8HR  H24  H   HCR6  0   0.263  -7.9704  -3.3524  -0.6988
 8HR  H25  H   HCR6  0   0.258  -6.9065  -1.1771  -0.3816

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
 8HR  CAJ  CAI  aromatic  1.362  0.020  1.362
 8HR  CAJ  CAB  aromatic  1.415  0.020  1.415
 8HR  CAC  CAB  aromatic  1.410  0.020  1.410
 8HR  CAC  CAD  aromatic  1.366  0.020  1.366
 8HR  CAI  CAH  aromatic  1.418  0.020  1.418
 8HR  CAB  CAA  aromatic  1.418  0.020  1.418
 8HR  CAD  CAE  aromatic  1.412  0.020  1.412
 8HR  CBD  CBC  aromatic  1.387  0.020  1.387
 8HR  CBD  CAK  aromatic  1.395  0.020  1.395
 8HR  CAH  CAK  single    1.479  0.020  1.479
 8HR  CAH  NAG  aromatic  1.309  0.020  1.309
 8HR  CBC  CBB  aromatic  1.388  0.020  1.388
 8HR  CAA  NAG  aromatic  1.349  0.020  1.349
 8HR  CAA  CAF  aromatic  1.413  0.020  1.413
 8HR  CAK  CAZ  aromatic  1.396  0.020  1.396
 8HR  CAE  CAF  aromatic  1.370  0.020  1.370
 8HR  CAE  CAL  single    1.498  0.020  1.498
 8HR  CAO  CAP  single    1.524  0.020  1.524
 8HR  CAO  NAM  single    1.454  0.020  1.454
 8HR  CAP  NAQ  single    1.447  0.020  1.447
 8HR  CAY  CAX  single    1.523  0.020  1.523
 8HR  CBB  CBA  aromatic  1.390  0.020  1.390
 8HR  CAZ  CBA  aromatic  1.385  0.020  1.385
 8HR  OAU  CAT  double    1.216  0.020  1.216
 8HR  CAL  NAM  single    1.348  0.020  1.348
 8HR  CAL  OAN  double    1.224  0.020  1.224
 8HR  NAM  CAS  single    1.454  0.020  1.454
 8HR  CAW  CAX  single    1.514  0.020  1.514
 8HR  CAW  OAV  single    1.430  0.020  1.430
 8HR  NAQ  CAT  single    1.351  0.020  1.351
 8HR  NAQ  CAR  single    1.451  0.020  1.451
 8HR  CAT  OAV  single    1.333  0.020  1.333
 8HR  CAR  CAS  single    1.522  0.020  1.522
 8HR  CAC  H1   single    0.930  0.020  1.080
 8HR  CAD  H2   single    0.930  0.020  1.080
 8HR  CAF  H3   single    0.930  0.020  1.080
 8HR  CAI  H4   single    0.930  0.020  1.080
 8HR  CAJ  CL1  single    1.723  0.020  1.723
 8HR  CAO  H6   single    0.970  0.020  1.090
 8HR  CAO  H7   single    0.970  0.020  1.090
 8HR  CAP  H8   single    0.970  0.020  1.090
 8HR  CAP  H9   single    0.970  0.020  1.090
 8HR  CAR  H10  single    0.970  0.020  1.090
 8HR  CAR  H11  single    0.970  0.020  1.090
 8HR  CAS  H12  single    0.970  0.020  1.090
 8HR  CAS  H13  single    0.970  0.020  1.090
 8HR  CAW  H14  single    0.970  0.020  1.090
 8HR  CAW  H15  single    0.970  0.020  1.090
 8HR  CAX  H16  single    0.970  0.020  1.090
 8HR  CAX  H17  single    0.970  0.020  1.090
 8HR  CAY  H18  single    0.970  0.020  1.090
 8HR  CAY  H19  single    0.970  0.020  1.090
 8HR  CAY  H20  single    0.970  0.020  1.090
 8HR  CAZ  H21  single    0.930  0.020  1.080
 8HR  CBA  H22  single    0.930  0.020  1.080
 8HR  CBB  H23  single    0.930  0.020  1.080
 8HR  CBC  H24  single    0.930  0.020  1.080
 8HR  CBD  H25  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
 8HR  NAG  CAA  CAF  117.87  3.000
 8HR  CAF  CAA  CAB  118.92  3.000
 8HR  NAG  CAA  CAB  123.21  3.000
 8HR  CAJ  CAB  CAC  124.97  3.000
 8HR  CAC  CAB  CAA  119.37  3.000
 8HR  CAJ  CAB  CAA  115.66  3.000
 8HR  H1   CAC  CAD  119.60  3.000
 8HR  H1   CAC  CAB  120.03  3.000
 8HR  CAD  CAC  CAB  120.37  3.000
 8HR  H2   CAD  CAE  119.67  3.000
 8HR  H2   CAD  CAC  119.69  3.000
 8HR  CAE  CAD  CAC  120.64  3.000
 8HR  CAL  CAE  CAF  121.68  3.000
 8HR  CAL  CAE  CAD  118.09  3.000
 8HR  CAF  CAE  CAD  119.92  3.000
 8HR  H3   CAF  CAE  121.66  3.000
 8HR  H3   CAF  CAA  117.59  3.000
 8HR  CAE  CAF  CAA  120.76  3.000
 8HR  NAG  CAH  CAK  117.40  3.000
 8HR  NAG  CAH  CAI  122.14  3.000
 8HR  CAK  CAH  CAI  120.45  3.000
 8HR  H4   CAI  CAJ  120.29  3.000
 8HR  H4   CAI  CAH  120.85  3.000
 8HR  CAJ  CAI  CAH  118.84  3.000
 8HR  CL1  CAJ  CAI  119.42  3.000
 8HR  CL1  CAJ  CAB  119.87  3.000
 8HR  CAI  CAJ  CAB  120.71  3.000
 8HR  CBD  CAK  CAZ  118.80  3.000
 8HR  CAZ  CAK  CAH  119.64  3.000
 8HR  CBD  CAK  CAH  121.55  3.000
 8HR  OAN  CAL  NAM  123.36  3.000
 8HR  OAN  CAL  CAE  118.31  3.000
 8HR  NAM  CAL  CAE  118.30  3.000
 8HR  H7   CAO  H6   107.92  3.000
 8HR  H7   CAO  NAM  110.83  3.000
 8HR  H6   CAO  NAM  109.38  3.000
 8HR  H7   CAO  CAP  108.52  3.000
 8HR  H6   CAO  CAP  109.81  3.000
 8HR  NAM  CAO  CAP  110.34  3.000
 8HR  H9   CAP  H8   107.84  3.000
 8HR  H9   CAP  NAQ  110.36  3.000
 8HR  H8   CAP  NAQ  109.01  3.000
 8HR  H9   CAP  CAO  109.42  3.000
 8HR  H8   CAP  CAO  109.29  3.000
 8HR  NAQ  CAP  CAO  110.87  3.000
 8HR  H11  CAR  H10  107.60  3.000
 8HR  H11  CAR  NAQ  108.89  3.000
 8HR  H10  CAR  NAQ  111.31  3.000
 8HR  H11  CAR  CAS  109.66  3.000
 8HR  H10  CAR  CAS  109.45  3.000
 8HR  NAQ  CAR  CAS  109.89  3.000
 8HR  H13  CAS  H12  108.06  3.000
 8HR  H13  CAS  NAM  108.41  3.000
 8HR  H12  CAS  NAM  109.82  3.000
 8HR  H13  CAS  CAR  109.41  3.000
 8HR  H12  CAS  CAR  110.00  3.000
 8HR  NAM  CAS  CAR  111.06  3.000
 8HR  OAV  CAT  OAU  123.35  3.000
 8HR  OAV  CAT  NAQ  112.14  3.000
 8HR  OAU  CAT  NAQ  124.50  3.000
 8HR  H15  CAW  H14  107.95  3.000
 8HR  H15  CAW  OAV  110.20  3.000
 8HR  H14  CAW  OAV  110.02  3.000
 8HR  H15  CAW  CAX  110.50  3.000
 8HR  H14  CAW  CAX  110.46  3.000
 8HR  OAV  CAW  CAX  107.73  3.000
 8HR  H17  CAX  H16  107.02  3.000
 8HR  H17  CAX  CAY  109.83  3.000
 8HR  H16  CAX  CAY  109.74  3.000
 8HR  H17  CAX  CAW  109.62  3.000
 8HR  H16  CAX  CAW  109.48  3.000
 8HR  CAY  CAX  CAW  111.05  3.000
 8HR  H20  CAY  H19  107.64  3.000
 8HR  H20  CAY  H18  107.51  3.000
 8HR  H19  CAY  H18  107.74  3.000
 8HR  H20  CAY  CAX  110.81  3.000
 8HR  H19  CAY  CAX  111.42  3.000
 8HR  H18  CAY  CAX  111.53  3.000
 8HR  H21  CAZ  CBA  119.94  3.000
 8HR  H21  CAZ  CAK  119.48  3.000
 8HR  CBA  CAZ  CAK  120.57  3.000
 8HR  H22  CBA  CBB  120.17  3.000
 8HR  H22  CBA  CAZ  119.62  3.000
 8HR  CBB  CBA  CAZ  120.22  3.000
 8HR  H23  CBB  CBC  120.16  3.000
 8HR  H23  CBB  CBA  120.20  3.000
 8HR  CBC  CBB  CBA  119.64  3.000
 8HR  H24  CBC  CBD  119.60  3.000
 8HR  H24  CBC  CBB  120.18  3.000
 8HR  CBD  CBC  CBB  120.21  3.000
 8HR  H25  CBD  CBC  118.74  3.000
 8HR  H25  CBD  CAK  120.70  3.000
 8HR  CBC  CBD  CAK  120.55  3.000
 8HR  CAH  NAG  CAA  119.43  3.000
 8HR  CAS  NAM  CAO  113.36  3.000
 8HR  CAS  NAM  CAL  120.49  3.000
 8HR  CAO  NAM  CAL  125.75  3.000
 8HR  CAT  NAQ  CAR  125.55  3.000
 8HR  CAR  NAQ  CAP  113.11  3.000
 8HR  CAT  NAQ  CAP  120.88  3.000
 8HR  CAW  OAV  CAT  117.72  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
 8HR  CONST_01  CAI  CAJ  CAB  CAA     0.00   0.0  0
 8HR  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 8HR  CONST_03  CAI  CAH  NAG  CAA     0.00   0.0  0
 8HR  CONST_04  CAK  CAH  NAG  CAA   180.00   0.0  0
 8HR  CONST_05  CAD  CAE  CAF  CAA     0.00   0.0  0
 8HR  CONST_06  CAH  CAI  CAJ  CAB     0.00   0.0  0
 8HR  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 8HR  CONST_08  CAH  NAG  CAA  CAB     0.00   0.0  0
 8HR  CONST_09  CAE  CAF  CAA  CAB     0.00   0.0  0
 8HR  CONST_10  CAI  CAJ  CAB  CAC   180.00   0.0  0
 8HR  CONST_11  NAG  CAA  CAB  CAC   180.00   0.0  0
 8HR  CONST_12  CAF  CAA  CAB  CAC     0.00   0.0  0
 8HR  CONST_13  CAF  CAE  CAD  CAC     0.00   0.0  0
 8HR  CONST_14  CAJ  CAB  CAC  CAD   180.00   0.0  0
 8HR  CONST_15  NAG  CAA  CAF  CAE   180.00   0.0  0
 8HR  CONST_16  CAJ  CAB  CAA  CAF   180.00   0.0  0
 8HR  CONST_17  CAH  NAG  CAA  CAF   180.00   0.0  0
 8HR  CONST_18  CBC  CBD  CAK  CAH   180.00   0.0  0
 8HR  CONST_19  CBA  CAZ  CAK  CAH   180.00   0.0  0
 8HR  CONST_22  CAK  CAH  CAI  CAJ   180.00   0.0  0
 8HR  CONST_23  NAG  CAH  CAI  CAJ     0.00   0.0  0
 8HR  CONST_24  NAG  CAA  CAB  CAJ     0.00   0.0  0
 8HR  CONST_25  CBB  CBC  CBD  CAK     0.00   0.0  0
 8HR  CONST_26  CBB  CBA  CAZ  CAK     0.00   0.0  0
 8HR  CONST_27  CBC  CBD  CAK  CAZ     0.00   0.0  0
 8HR  CONST_29  CBC  CBB  CBA  CAZ     0.00   0.0  0
 8HR  CONST_30  CBD  CBC  CBB  CBA     0.00   0.0  0
 8HR  CONST_31  CBD  CAK  CAZ  CBA     0.00   0.0  0
 8HR  CONST_33  CL1  CAJ  CAB  CAA   180.00   0.0  0
 8HR  CONST_34  CAL  CAE  CAF  CAA   180.00   0.0  0
 8HR  CONST_35  CL1  CAJ  CAB  CAC     0.00   0.0  0
 8HR  CONST_36  CAL  CAE  CAD  CAC   180.00   0.0  0
 8HR  CONST_37  CL1  CAJ  CAI  CAH   180.00   0.0  0
 8HR  CONST_39  CAS  NAM  CAL  CAE   180.00   0.0  0
 8HR  CONST_40  H1   CAC  CAB  CAA   180.00   0.0  0
 8HR  CONST_41  H4   CAI  CAJ  CAB   180.00   0.0  0
 8HR  CONST_42  H2   CAD  CAC  CAB   180.00   0.0  0
 8HR  CONST_43  H3   CAF  CAA  CAB   180.00   0.0  0
 8HR  CONST_44  H25  CBD  CAK  CAH     0.00   0.0  0
 8HR  CONST_45  H21  CAZ  CAK  CAH     0.00   0.0  0
 8HR  CONST_46  H24  CBC  CBD  CAK   180.00   0.0  0
 8HR  CONST_47  H22  CBA  CAZ  CAK   180.00   0.0  0
 8HR  CONST_48  H23  CBB  CBA  CAZ   180.00   0.0  0
 8HR  CONST_49  OAN  CAL  NAM  CAO   180.00   0.0  0
 8HR  CONST_50  OAN  CAL  NAM  CAS     0.00   0.0  0
 8HR  Var_01    CAR  NAQ  CAP  CAO    56.39  30.0  1
 8HR  Var_02    CAR  CAS  NAM  CAO   -54.74  30.0  1
 8HR  Var_03    CAS  NAM  CAO  CAP    53.98  30.0  1
 8HR  Var_04    CAS  CAR  NAQ  CAP   -56.24  30.0  1
 8HR  Var_05    NAQ  CAP  CAO  NAM   -53.54  30.0  1
 8HR  Var_06    NAQ  CAR  CAS  NAM    54.08  30.0  1
 8HR  Var_07    NAM  CAL  CAE  CAD   132.78  30.0  2
 8HR  Var_08    OAU  CAT  NAQ  CAP    -3.02  30.0  2
 8HR  Var_09    NAQ  CAT  OAV  CAW  -179.40  30.0  1
 8HR  Var_10    CAX  CAW  OAV  CAT   179.63  30.0  1
 8HR  Var_11    OAV  CAW  CAX  CAY  -178.27  30.0  1
 8HR  Var_12    H18  CAY  CAX  CAW   -59.38  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
 8HR  plan-1  CAH  0.020
 8HR  plan-1  CAK  0.020
 8HR  plan-1  CAZ  0.020
 8HR  plan-1  CBA  0.020
 8HR  plan-1  CBB  0.020
 8HR  plan-1  CBC  0.020
 8HR  plan-1  CBD  0.020
 8HR  plan-1  H21  0.020
 8HR  plan-1  H22  0.020
 8HR  plan-1  H23  0.020
 8HR  plan-1  H24  0.020
 8HR  plan-1  H25  0.020
 8HR  plan-2  CAA  0.020
 8HR  plan-2  CAB  0.020
 8HR  plan-2  CAC  0.020
 8HR  plan-2  CAD  0.020
 8HR  plan-2  CAE  0.020
 8HR  plan-2  CAF  0.020
 8HR  plan-2  CAH  0.020
 8HR  plan-2  CAI  0.020
 8HR  plan-2  CAJ  0.020
 8HR  plan-2  CAK  0.020
 8HR  plan-2  CAL  0.020
 8HR  plan-2  NAG  0.020
 8HR  plan-2  H1   0.020
 8HR  plan-2  H2   0.020
 8HR  plan-2  H3   0.020
 8HR  plan-2  H4   0.020
 8HR  plan-2  CL1  0.020
 8HR  plan-3  CAE  0.020
 8HR  plan-3  CAL  0.020
 8HR  plan-3  CAO  0.020
 8HR  plan-3  CAS  0.020
 8HR  plan-3  NAM  0.020
 8HR  plan-3  OAN  0.020
 8HR  plan-4  CAT  0.020
 8HR  plan-4  NAQ  0.020
 8HR  plan-4  OAU  0.020
 8HR  plan-4  OAV  0.020

