# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 23:19:49 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
#
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
 KB8  KB8  6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline  ligand  37  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KB8
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
 KB8  FAB   F  F     0  -0.317  -3.5483   0.9019  -1.9001
 KB8  CAU   C  CT    0   1.039  -3.3617   0.7157  -0.5845
 KB8  FAC   F  F     0  -0.310  -3.4829   1.9174  -0.0053
 KB8  FAD   F  F     0  -0.297  -4.3604  -0.0427  -0.1448
 KB8  CAP   C  CR6   0  -0.042  -2.0100   0.1023  -0.3186
 KB8  CAG   C  CR16  0  -0.417  -0.8738   0.9205  -0.3964
 KB8  NAM   N  N     0  -0.462  -2.0030  -1.1692  -0.0435
 KB8  CAR   C  CR66  0   0.157  -0.7969  -1.7562   0.1357
 KB8  CAF   C  CR16  0  -0.285  -0.7657  -3.1476   0.3839
 KB8  CAE   C  CR16  0  -0.286   0.4241  -3.8074   0.4958
 KB8  CAO   C  CR6   0   0.112   1.6558  -3.1268   0.3452
 KB8  CAA   C  CH3   0  -0.723   2.9411  -3.8941   0.4132
 KB8  CAH   C  CR16  0  -0.383   1.6368  -1.7725   0.1248
 KB8  CAS   C  CR66  0   0.073   0.4255  -1.0494   0.0518
 KB8  CAQ   C  CR6   0   0.442   0.3692   0.3635  -0.1719
 KB8  NAT   N  NT    0  -0.508   1.5336   1.1051  -0.1981
 KB8  CAK   C  CH2   0  -0.340   2.3067   1.1842   1.0447
 KB8  CAI   C  CH2   0  -0.319   3.7260   1.6411   0.7437
 KB8  NAN   N  NH1   0  -0.578   3.7844   2.8918   0.0072
 KB8  CAJ   C  CH2   0  -0.318   2.9332   2.8385  -1.1675
 KB8  CAL   C  CH2   0  -0.328   1.5051   2.3908  -0.8767
 KB8  HAG   H  HCR6  0   0.291  -0.9799   1.9794  -0.5855
 KB8  HAF   H  HCR6  0   0.263  -1.7066  -3.6763   0.4683
 KB8  HAE   H  HCR6  0   0.258   0.4293  -4.8755   0.6788
 KB8  HAA1  H  HCH3  0   0.250   2.9905  -4.6506  -0.3717
 KB8  HAA2  H  HCH3  0   0.247   3.8053  -3.2406   0.3059
 KB8  HAA3  H  HCH3  0   0.250   3.0309  -4.4177   1.3665
 KB8  HAH   H  HCR6  0   0.267   2.5732  -1.2521  -0.0318
 KB8  HAK1  H  HCH2  0   0.236   1.8264   1.8988   1.7304
 KB8  HAK2  H  HCH2  0   0.266   2.3178   0.2212   1.5526
 KB8  HAL1  H  HCH2  0   0.258   0.9587   2.2927  -1.8163
 KB8  HAL2  H  HCH2  0   0.220   0.9949   3.1561  -0.2716
 KB8  HAI1  H  HCH2  0   0.245   4.2770   1.7492   1.6792
 KB8  HAI2  H  HCH2  0   0.227   4.2335   0.8688   0.1568
 KB8  HAN   H  HNH1  0   0.344   3.4699   3.6439   0.6098
 KB8  HAJ1  H  HCH2  0   0.245   2.9102   3.8218  -1.6403
 KB8  HAJ2  H  HCH2  0   0.227   3.3779   2.1450  -1.8877

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
 KB8  FAB  CAU   single    1.342  0.020  1.342
 KB8  CAU  FAC   single    1.339  0.020  1.339
 KB8  CAU  FAD   single    1.329  0.020  1.329
 KB8  CAU  CAP   single    1.508  0.020  1.508
 KB8  CAP  CAG   aromatic  1.402  0.020  1.402
 KB8  CAP  NAM   aromatic  1.301  0.020  1.301
 KB8  CAG  CAQ   aromatic  1.381  0.020  1.381
 KB8  NAM  CAR   aromatic  1.353  0.020  1.353
 KB8  CAR  CAF   aromatic  1.414  0.020  1.414
 KB8  CAR  CAS   aromatic  1.415  0.020  1.415
 KB8  CAF  CAE   aromatic  1.365  0.020  1.365
 KB8  CAE  CAO   aromatic  1.415  0.020  1.415
 KB8  CAO  CAA   single    1.498  0.020  1.498
 KB8  CAO  CAH   aromatic  1.372  0.020  1.372
 KB8  CAH  CAS   aromatic  1.413  0.020  1.413
 KB8  CAS  CAQ   aromatic  1.432  0.020  1.432
 KB8  CAQ  NAT   single    1.381  0.020  1.381
 KB8  NAT  CAK   single    1.466  0.020  1.466
 KB8  NAT  CAL   single    1.454  0.020  1.454
 KB8  CAK  CAI   single    1.521  0.020  1.521
 KB8  CAI  NAN   single    1.453  0.020  1.453
 KB8  NAN  CAJ   single    1.452  0.020  1.452
 KB8  CAJ  CAL   single    1.525  0.020  1.525
 KB8  CAG  HAG   single    0.930  0.020  1.080
 KB8  CAF  HAF   single    0.930  0.020  1.080
 KB8  CAE  HAE   single    0.930  0.020  1.080
 KB8  CAA  HAA1  single    0.970  0.020  1.090
 KB8  CAA  HAA2  single    0.970  0.020  1.090
 KB8  CAA  HAA3  single    0.970  0.020  1.090
 KB8  CAH  HAH   single    0.930  0.020  1.080
 KB8  CAK  HAK1  single    0.970  0.020  1.090
 KB8  CAK  HAK2  single    0.970  0.020  1.090
 KB8  CAL  HAL1  single    0.970  0.020  1.090
 KB8  CAL  HAL2  single    0.970  0.020  1.090
 KB8  CAI  HAI1  single    0.970  0.020  1.090
 KB8  CAI  HAI2  single    0.970  0.020  1.090
 KB8  NAN  HAN   single    0.890  0.020  1.040
 KB8  CAJ  HAJ1  single    0.970  0.020  1.090
 KB8  CAJ  HAJ2  single    0.970  0.020  1.090

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
 KB8  CAP   CAU  FAD   112.53  3.000
 KB8  CAP   CAU  FAC   111.70  3.000
 KB8  FAD   CAU  FAC   107.51  3.000
 KB8  CAP   CAU  FAB   110.73  3.000
 KB8  FAD   CAU  FAB   107.40  3.000
 KB8  FAC   CAU  FAB   106.67  3.000
 KB8  NAM   CAP  CAG   125.29  3.000
 KB8  NAM   CAP  CAU   116.08  3.000
 KB8  CAG   CAP  CAU   118.63  3.000
 KB8  HAG   CAG  CAQ   120.81  3.000
 KB8  HAG   CAG  CAP   120.12  3.000
 KB8  CAQ   CAG  CAP   119.02  3.000
 KB8  CAR   NAM  CAP   117.18  3.000
 KB8  CAS   CAR  CAF   118.89  3.000
 KB8  CAS   CAR  NAM   123.07  3.000
 KB8  CAF   CAR  NAM   118.02  3.000
 KB8  HAF   CAF  CAE   121.00  3.000
 KB8  HAF   CAF  CAR   118.37  3.000
 KB8  CAE   CAF  CAR   120.62  3.000
 KB8  HAE   CAE  CAO   119.19  3.000
 KB8  HAE   CAE  CAF   119.64  3.000
 KB8  CAO   CAE  CAF   121.15  3.000
 KB8  CAH   CAO  CAA   121.64  3.000
 KB8  CAH   CAO  CAE   118.67  3.000
 KB8  CAA   CAO  CAE   119.69  3.000
 KB8  HAA3  CAA  HAA2  107.98  3.000
 KB8  HAA3  CAA  HAA1  106.97  3.000
 KB8  HAA2  CAA  HAA1  108.02  3.000
 KB8  HAA3  CAA  CAO   110.85  3.000
 KB8  HAA2  CAA  CAO   111.66  3.000
 KB8  HAA1  CAA  CAO   111.18  3.000
 KB8  HAH   CAH  CAS   119.22  3.000
 KB8  HAH   CAH  CAO   119.06  3.000
 KB8  CAS   CAH  CAO   121.69  3.000
 KB8  CAQ   CAS  CAH   123.16  3.000
 KB8  CAQ   CAS  CAR   117.93  3.000
 KB8  CAH   CAS  CAR   118.83  3.000
 KB8  NAT   CAQ  CAS   119.99  3.000
 KB8  NAT   CAQ  CAG   122.65  3.000
 KB8  CAS   CAQ  CAG   117.33  3.000
 KB8  CAL   NAT  CAK   111.00  3.000
 KB8  CAL   NAT  CAQ   117.85  3.000
 KB8  CAK   NAT  CAQ   117.24  3.000
 KB8  HAK2  CAK  HAK1  106.75  3.000
 KB8  HAK2  CAK  CAI   110.40  3.000
 KB8  HAK1  CAK  CAI   109.60  3.000
 KB8  HAK2  CAK  NAT   110.68  3.000
 KB8  HAK1  CAK  NAT   109.45  3.000
 KB8  CAI   CAK  NAT   109.91  3.000
 KB8  HAI2  CAI  HAI1  107.18  3.000
 KB8  HAI2  CAI  NAN   108.48  3.000
 KB8  HAI1  CAI  NAN   109.22  3.000
 KB8  HAI2  CAI  CAK   109.07  3.000
 KB8  HAI1  CAI  CAK   109.35  3.000
 KB8  NAN   CAI  CAK   113.36  3.000
 KB8  HAN   NAN  CAJ   109.04  3.000
 KB8  HAN   NAN  CAI   108.96  3.000
 KB8  CAJ   NAN  CAI   110.80  3.000
 KB8  HAJ2  CAJ  HAJ1  107.12  3.000
 KB8  HAJ2  CAJ  CAL   108.67  3.000
 KB8  HAJ1  CAJ  CAL   109.12  3.000
 KB8  HAJ2  CAJ  NAN   108.51  3.000
 KB8  HAJ1  CAJ  NAN   109.26  3.000
 KB8  CAL   CAJ  NAN   113.93  3.000
 KB8  HAL2  CAL  HAL1  107.68  3.000
 KB8  HAL2  CAL  CAJ   109.56  3.000
 KB8  HAL1  CAL  CAJ   109.34  3.000
 KB8  HAL2  CAL  NAT   111.54  3.000
 KB8  HAL1  CAL  NAT   109.40  3.000
 KB8  CAJ   CAL  NAT   109.28  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
 KB8  CONST_01  CAS   CAQ  CAG  CAP     0.00   0.0  0
 KB8  CONST_02  CAF   CAR  NAM  CAP   180.00   0.0  0
 KB8  CONST_03  CAS   CAR  NAM  CAP     0.00   0.0  0
 KB8  CONST_04  CAR   NAM  CAP  CAG     0.00   0.0  0
 KB8  CONST_05  CAR   CAS  CAQ  CAG     0.00   0.0  0
 KB8  CONST_06  CAH   CAS  CAQ  CAG   180.00   0.0  0
 KB8  CONST_07  CAQ   CAG  CAP  NAM     0.00   0.0  0
 KB8  CONST_08  CAE   CAF  CAR  NAM   180.00   0.0  0
 KB8  CONST_09  CAH   CAS  CAR  NAM   180.00   0.0  0
 KB8  CONST_10  CAQ   CAS  CAR  NAM     0.00   0.0  0
 KB8  CONST_11  CAO   CAE  CAF  CAR     0.00   0.0  0
 KB8  CONST_12  CAO   CAH  CAS  CAR     0.00   0.0  0
 KB8  CONST_13  CAH   CAS  CAR  CAF     0.00   0.0  0
 KB8  CONST_14  CAQ   CAS  CAR  CAF   180.00   0.0  0
 KB8  CONST_15  CAH   CAO  CAE  CAF     0.00   0.0  0
 KB8  CONST_16  CAS   CAR  CAF  CAE     0.00   0.0  0
 KB8  CONST_17  CAS   CAH  CAO  CAE     0.00   0.0  0
 KB8  CONST_18  CAQ   CAS  CAH  CAO   180.00   0.0  0
 KB8  CONST_19  NAT   CAQ  CAG  CAP   180.00   0.0  0
 KB8  CONST_20  NAT   CAQ  CAS  CAR   180.00   0.0  0
 KB8  CONST_21  NAT   CAQ  CAS  CAH     0.00   0.0  0
 KB8  CONST_22  CAQ   CAG  CAP  CAU   180.00   0.0  0
 KB8  CONST_23  CAR   NAM  CAP  CAU   180.00   0.0  0
 KB8  CONST_24  CAA   CAO  CAE  CAF   180.00   0.0  0
 KB8  CONST_25  CAS   CAH  CAO  CAA   180.00   0.0  0
 KB8  CONST_26  HAG   CAG  CAP  NAM   180.00   0.0  0
 KB8  CONST_27  HAF   CAF  CAR  NAM     0.00   0.0  0
 KB8  CONST_28  HAE   CAE  CAF  CAR   180.00   0.0  0
 KB8  CONST_29  HAH   CAH  CAS  CAR   180.00   0.0  0
 KB8  Var_01    CAK   NAT  CAQ  CAG   117.36  30.0  2
 KB8  Var_02    CAI   CAK  NAT  CAQ   162.23  30.0  1
 KB8  Var_03    CAJ   CAL  NAT  CAQ  -162.73  30.0  1
 KB8  Var_04    NAN   CAI  CAK  NAT    54.82  30.0  1
 KB8  Var_05    NAN   CAJ  CAL  NAT   -55.33  30.0  1
 KB8  Var_06    CAJ   NAN  CAI  CAK   -51.11  30.0  1
 KB8  Var_07    CAL   CAJ  NAN  CAI    51.56  30.0  1
 KB8  Var_08    CAG   CAP  CAU  FAB    76.45  30.0  2
 KB8  Var_09    HAA1  CAA  CAO  CAE    60.69  30.0  2

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
 KB8  plan-1  CAU  0.020
 KB8  plan-1  CAP  0.020
 KB8  plan-1  CAG  0.020
 KB8  plan-1  NAM  0.020
 KB8  plan-1  CAR  0.020
 KB8  plan-1  CAF  0.020
 KB8  plan-1  CAE  0.020
 KB8  plan-1  CAO  0.020
 KB8  plan-1  CAA  0.020
 KB8  plan-1  CAH  0.020
 KB8  plan-1  CAS  0.020
 KB8  plan-1  CAQ  0.020
 KB8  plan-1  NAT  0.020
 KB8  plan-1  HAG  0.020
 KB8  plan-1  HAF  0.020
 KB8  plan-1  HAE  0.020
 KB8  plan-1  HAH  0.020

