# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:49:14 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 1-methyl-2-oxo-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)quinoline-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N
#
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
 956  956  1-methyl-2-oxo-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)quinoline-3-carbonitrile  ligand  45  27  .  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_956
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
 956  CAA   C  CR16  0  -0.260  -2.8289   3.3649  -0.5069
 956  CAB   C  CR16  0  -0.240  -4.1063   3.2727   0.0412
 956  CAC   C  CR16  0  -0.333  -4.6413   2.0472   0.3736
 956  CAD   C  CR16  0  -0.293  -2.0799   2.2214  -0.6558
 956  CAE   C  CR66  0  -0.034  -2.5666   0.9655  -0.2595
 956  CAF   C  CR66  0   0.376  -3.8982   0.8715   0.1939
 956  NAG   N  NR6   0  -0.611  -4.4844  -0.3562   0.4187
 956  CAH   C  CR6   0   0.555  -3.8402  -1.5374   0.1387
 956  CAI   C  CR6   0  -0.317  -2.4436  -1.4414  -0.2478
 956  CAJ   C  CR6   0   0.564  -1.7733  -0.2416  -0.4019
 956  OAK   O  O     0  -0.478  -4.3906  -2.6225   0.2689
 956  CAL   C  CH3   0  -0.567  -5.8586  -0.4139   0.8944
 956  NAM   N  NT    0  -0.521  -0.4516  -0.1527  -0.6973
 956  CAN   C  CH2   0  -0.351   0.2508  -1.0450  -1.6076
 956  CAO   C  CH2   0  -0.326   1.3969  -1.7722  -0.9210
 956  NAP   N  NT    0  -0.460   2.2836  -0.8191  -0.2754
 956  CAQ   C  CH2   0  -0.321   1.5752   0.0281   0.6681
 956  CAR   C  CH2   0  -0.345   0.4420   0.7802  -0.0258
 956  CAS   C  C     0   0.535   3.4666  -0.5013  -0.8573
 956  OAT   O  O     0  -0.466   3.8055  -0.9243  -1.9519
 956  CAU   C  CR5   0  -0.330   4.4080   0.3494  -0.0886
 956  SAV   S  S2    0   0.247   4.7924   0.0728   1.5689
 956  CAW   C  CR15  0  -0.452   5.9836   1.2981   1.5561
 956  CAX   C  CR15  0  -0.183   6.0845   1.8938   0.3347
 956  CAY   C  CR15  0  -0.181   5.1911   1.3366  -0.6146
 956  CAZ   C  CSP   0   0.064  -1.7965  -2.6997  -0.2658
 956  NBA   N  NS    0  -0.269  -1.2895  -3.7370  -0.2517
 956  HAA   H  HCR6  0   0.268  -2.4300   4.3201  -0.8181
 956  HAB   H  HCR6  0   0.274  -4.7028   4.1638   0.1848
 956  HAC   H  HCR6  0   0.297  -5.6499   2.0081   0.7556
 956  HAD   H  HCR6  0   0.286  -1.1048   2.2978  -1.1128
 956  HAL   H  HCH3  0   0.261  -6.5397   0.0188   0.1622
 956  HALA  H  HCH3  0   0.287  -6.1340  -1.4480   1.0577
 956  HALB  H  HCH3  0   0.262  -5.9568   0.1245   1.8355
 956  HAN   H  HCH2  0   0.285  -0.4367  -1.7452  -2.0745
 956  HANA  H  HCH2  0   0.280   0.6597  -0.4285  -2.4159
 956  HAO   H  HCH2  0   0.267   1.0128  -2.4484  -0.1555
 956  HAOA  H  HCH2  0   0.278   1.9464  -2.3654  -1.6470
 956  HAQ   H  HCH2  0   0.263   1.1742  -0.5885   1.4758
 956  HAQA  H  HCH2  0   0.284   2.2383   0.7653   1.1126
 956  HAR   H  HCH2  0   0.258   0.8729   1.4873  -0.7419
 956  HARA  H  HCH2  0   0.295  -0.0965   1.3472   0.7303
 956  HAW   H  HCR5  0   0.305   6.5532   1.5110   2.4478
 956  HAX   H  HCR5  0   0.275   6.7762   2.6945   0.1178
 956  HAY   H  HCR5  0   0.274   5.1242   1.6580  -1.6443

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
 956  CAA  CAB   aromatic  1.393  0.020  1.393
 956  CAA  CAD   aromatic  1.375  0.020  1.375
 956  CAA  HAA   single    0.930  0.020  1.080
 956  CAB  CAC   aromatic  1.378  0.020  1.378
 956  CAB  HAB   single    0.930  0.020  1.080
 956  CAC  CAF   aromatic  1.402  0.020  1.402
 956  CAC  HAC   single    0.930  0.020  1.080
 956  CAD  CAE   aromatic  1.404  0.020  1.404
 956  CAD  HAD   single    0.930  0.020  1.080
 956  CAE  CAF   aromatic  1.410  0.020  1.410
 956  CAE  CAJ   single    1.451  0.020  1.451
 956  CAF  NAG   single    1.379  0.020  1.379
 956  NAG  CAL   single    1.455  0.020  1.455
 956  NAG  CAH   single    1.374  0.020  1.374
 956  CAI  CAH   single    1.452  0.020  1.452
 956  CAH  OAK   double    1.224  0.020  1.224
 956  CAJ  CAI   double    1.383  0.020  1.383
 956  CAI  CAZ   single    1.415  0.020  1.415
 956  NAM  CAJ   single    1.357  0.020  1.357
 956  CAL  HAL   single    0.970  0.020  1.090
 956  CAL  HALA  single    0.970  0.020  1.090
 956  CAL  HALB  single    0.970  0.020  1.090
 956  CAN  NAM   single    1.455  0.020  1.455
 956  NAM  CAR   single    1.456  0.020  1.456
 956  CAO  CAN   single    1.521  0.020  1.521
 956  CAN  HAN   single    0.970  0.020  1.090
 956  CAN  HANA  single    0.970  0.020  1.090
 956  CAO  NAP   single    1.453  0.020  1.453
 956  CAO  HAO   single    0.970  0.020  1.090
 956  CAO  HAOA  single    0.970  0.020  1.090
 956  CAS  NAP   single    1.356  0.020  1.356
 956  NAP  CAQ   single    1.453  0.020  1.453
 956  CAQ  CAR   single    1.527  0.020  1.527
 956  CAQ  HAQ   single    0.970  0.020  1.090
 956  CAQ  HAQA  single    0.970  0.020  1.090
 956  CAR  HAR   single    0.970  0.020  1.090
 956  CAR  HARA  single    0.970  0.020  1.090
 956  CAU  CAS   single    1.483  0.020  1.483
 956  CAS  OAT   double    1.221  0.020  1.221
 956  CAY  CAU   aromatic  1.366  0.020  1.366
 956  SAV  CAU   aromatic  1.724  0.020  1.724
 956  CAW  SAV   aromatic  1.709  0.020  1.709
 956  CAW  CAX   aromatic  1.363  0.020  1.363
 956  CAW  HAW   single    0.930  0.020  1.080
 956  CAX  CAY   aromatic  1.418  0.020  1.418
 956  CAX  HAX   single    0.930  0.020  1.080
 956  CAY  HAY   single    0.930  0.020  1.080
 956  CAZ  NBA   triple    1.155  0.020  1.155

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
 956  HAA   CAA  CAD   120.18  3.000
 956  HAA   CAA  CAB   120.68  3.000
 956  CAD   CAA  CAB   119.14  3.000
 956  HAB   CAB  CAC   119.11  3.000
 956  HAB   CAB  CAA   120.21  3.000
 956  CAC   CAB  CAA   120.65  3.000
 956  HAC   CAC  CAF   120.67  3.000
 956  HAC   CAC  CAB   118.72  3.000
 956  CAF   CAC  CAB   120.60  3.000
 956  HAD   CAD  CAE   119.73  3.000
 956  HAD   CAD  CAA   118.61  3.000
 956  CAE   CAD  CAA   121.64  3.000
 956  CAJ   CAE  CAF   119.49  3.000
 956  CAJ   CAE  CAD   121.79  3.000
 956  CAF   CAE  CAD   118.55  3.000
 956  NAG   CAF  CAE   120.89  3.000
 956  NAG   CAF  CAC   120.02  3.000
 956  CAE   CAF  CAC   119.06  3.000
 956  CAL   NAG  CAH   118.37  3.000
 956  CAH   NAG  CAF   122.19  3.000
 956  CAL   NAG  CAF   119.34  3.000
 956  OAK   CAH  CAI   121.30  3.000
 956  OAK   CAH  NAG   121.98  3.000
 956  CAI   CAH  NAG   116.63  3.000
 956  CAZ   CAI  CAJ   123.26  3.000
 956  CAZ   CAI  CAH   112.60  3.000
 956  CAJ   CAI  CAH   123.58  3.000
 956  NAM   CAJ  CAI   123.58  3.000
 956  NAM   CAJ  CAE   119.94  3.000
 956  CAI   CAJ  CAE   116.47  3.000
 956  HALB  CAL  HALA  108.60  3.000
 956  HALB  CAL  HAL   109.16  3.000
 956  HALA  CAL  HAL   108.77  3.000
 956  HALB  CAL  NAG   110.37  3.000
 956  HALA  CAL  NAG   109.11  3.000
 956  HAL   CAL  NAG   110.79  3.000
 956  CAR   NAM  CAN   112.65  3.000
 956  CAR   NAM  CAJ   122.63  3.000
 956  CAN   NAM  CAJ   124.47  3.000
 956  HANA  CAN  HAN   106.36  3.000
 956  HANA  CAN  CAO   108.71  3.000
 956  HAN   CAN  CAO   111.25  3.000
 956  HANA  CAN  NAM   107.25  3.000
 956  HAN   CAN  NAM   111.01  3.000
 956  CAO   CAN  NAM   111.99  3.000
 956  HAOA  CAO  HAO   107.96  3.000
 956  HAOA  CAO  NAP   110.26  3.000
 956  HAO   CAO  NAP   108.03  3.000
 956  HAOA  CAO  CAN   109.90  3.000
 956  HAO   CAO  CAN   110.35  3.000
 956  NAP   CAO  CAN   110.29  3.000
 956  CAS   NAP  CAQ   124.57  3.000
 956  CAQ   NAP  CAO   111.94  3.000
 956  CAS   NAP  CAO   119.70  3.000
 956  HAQA  CAQ  HAQ   107.73  3.000
 956  HAQA  CAQ  CAR   107.74  3.000
 956  HAQ   CAQ  CAR   109.97  3.000
 956  HAQA  CAQ  NAP   111.33  3.000
 956  HAQ   CAQ  NAP   109.27  3.000
 956  CAR   CAQ  NAP   110.74  3.000
 956  HARA  CAR  HAR   108.23  3.000
 956  HARA  CAR  CAQ   107.96  3.000
 956  HAR   CAR  CAQ   108.86  3.000
 956  HARA  CAR  NAM   110.53  3.000
 956  HAR   CAR  NAM   110.71  3.000
 956  CAQ   CAR  NAM   110.46  3.000
 956  CAU   CAS  OAT   119.14  3.000
 956  OAT   CAS  NAP   123.05  3.000
 956  CAU   CAS  NAP   117.75  3.000
 956  CAY   CAU  SAV   111.01  3.000
 956  SAV   CAU  CAS   123.21  3.000
 956  CAY   CAU  CAS   125.37  3.000
 956  CAW   SAV  CAU    91.90  3.000
 956  HAW   CAW  CAX   127.97  3.000
 956  HAW   CAW  SAV   120.20  3.000
 956  CAX   CAW  SAV   111.82  3.000
 956  HAX   CAX  CAY   124.09  3.000
 956  HAX   CAX  CAW   123.47  3.000
 956  CAY   CAX  CAW   112.44  3.000
 956  HAY   CAY  CAX   124.06  3.000
 956  HAY   CAY  CAU   123.13  3.000
 956  CAX   CAY  CAU   112.81  3.000
 956  NBA   CAZ  CAI   180.00  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
 956  CONST_01  CAF  CAC  CAB  CAA     0.00   0.0  0
 956  CONST_02  CAF  CAE  CAD  CAA     0.00   0.0  0
 956  CONST_03  CAE  CAD  CAA  CAB     0.00   0.0  0
 956  CONST_04  CAE  CAF  CAC  CAB     0.00   0.0  0
 956  CONST_05  CAD  CAA  CAB  CAC     0.00   0.0  0
 956  CONST_06  CAD  CAE  CAF  CAC     0.00   0.0  0
 956  CONST_07  CAW  CAX  CAY  CAU     0.00   0.0  0
 956  CONST_08  CAX  CAW  SAV  CAU     0.00   0.0  0
 956  CONST_09  CAX  CAY  CAU  SAV     0.00   0.0  0
 956  CONST_10  CAY  CAX  CAW  SAV     0.00   0.0  0
 956  CONST_11  CAY  CAU  SAV  CAW     0.00   0.0  0
 956  CONST_12  CAI  CAH  NAG  CAF     0.00   0.0  0
 956  CONST_13  CAX  CAY  CAU  CAS   180.00   0.0  0
 956  CONST_14  CAW  SAV  CAU  CAS   180.00   0.0  0
 956  CONST_15  CAU  CAS  NAP  CAO   180.00   0.0  0
 956  CONST_17  OAK  CAH  NAG  CAF   180.00   0.0  0
 956  CONST_18  CAL  NAG  CAH  CAI   180.00   0.0  0
 956  CONST_19  HAC  CAC  CAB  CAA   180.00   0.0  0
 956  CONST_20  HAD  CAD  CAA  CAB   180.00   0.0  0
 956  CONST_21  HAA  CAA  CAB  CAC   180.00   0.0  0
 956  CONST_22  HAB  CAB  CAA  CAD   180.00   0.0  0
 956  CONST_23  HAX  CAX  CAY  CAU   180.00   0.0  0
 956  CONST_24  HAW  CAW  SAV  CAU   180.00   0.0  0
 956  CONST_25  HAY  CAY  CAU  SAV   180.00   0.0  0
 956  CONST_26  OAT  CAS  NAP  CAO     0.00   0.0  0
 956  CONST_28  CAL  NAG  CAH  OAK     0.00   0.0  0
 956  Var_01    CAN  NAM  CAJ  CAE  -140.66  30.0  2
 956  Var_02    CAO  CAN  NAM  CAJ  -120.87  30.0  1
 956  Var_03    CAQ  CAR  NAM  CAJ   120.72  30.0  1
 956  Var_04    NAP  CAO  CAN  NAM   -53.67  30.0  1
 956  Var_05    NAP  CAQ  CAR  NAM    55.38  30.0  1
 956  Var_06    CAQ  NAP  CAO  CAN    56.31  30.0  1
 956  Var_07    CAR  CAQ  NAP  CAO   -57.67  30.0  1
 956  Var_08    CAY  CAU  CAS  NAP  -141.59  30.0  2
 956  Var_09    HAL  CAL  NAG  CAF    62.90  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
 956  plan-1  CAS  0.020
 956  plan-1  CAU  0.020
 956  plan-1  SAV  0.020
 956  plan-1  CAW  0.020
 956  plan-1  CAX  0.020
 956  plan-1  CAY  0.020
 956  plan-1  HAW  0.020
 956  plan-1  HAX  0.020
 956  plan-1  HAY  0.020
 956  plan-2  CAA  0.020
 956  plan-2  CAB  0.020
 956  plan-2  CAC  0.020
 956  plan-2  CAD  0.020
 956  plan-2  CAE  0.020
 956  plan-2  CAF  0.020
 956  plan-2  NAG  0.020
 956  plan-2  CAH  0.020
 956  plan-2  CAI  0.020
 956  plan-2  CAJ  0.020
 956  plan-2  OAK  0.020
 956  plan-2  CAL  0.020
 956  plan-2  NAM  0.020
 956  plan-2  CAZ  0.020
 956  plan-2  NBA  0.020
 956  plan-2  HAA  0.020
 956  plan-2  HAB  0.020
 956  plan-2  HAC  0.020
 956  plan-2  HAD  0.020
 956  plan-3  CAO  0.020
 956  plan-3  NAP  0.020
 956  plan-3  CAQ  0.020
 956  plan-3  CAS  0.020
 956  plan-3  OAT  0.020
 956  plan-3  CAU  0.020
 956  plan-4  CAJ  0.020
 956  plan-4  NAM  0.020
 956  plan-4  CAN  0.020
 956  plan-4  CAR  0.020

