# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 02:23:41 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
#
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
 KS5  KS5  1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  39  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KS5
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
 KS5  CAA   C  CH3   0  -0.649   4.0509   2.4844  -0.8585
 KS5  CAV   C  CH1   0  -0.120   3.8785   1.5868   0.3582
 KS5  CAB   C  CH3   0  -0.650   3.7783   2.3806   1.6524
 KS5  NAW   N  NR5   0  -0.360   2.7176   0.7228   0.1927
 KS5  NAN   N  N     0  -0.271   1.4862   1.2365   0.1195
 KS5  C4    C  CR56  0   0.582   2.6969  -0.6173   0.0764
 KS5  N3    N  N     0  -0.465   3.7478  -1.4421   0.1065
 KS5  C2    C  CR16  0   0.055   3.3965  -2.6997  -0.0585
 KS5  N1    N  N     0  -0.477   2.1811  -3.1983  -0.2784
 KS5  C6    C  CR6   0   0.431   1.1387  -2.3659  -0.3287
 KS5  NAC   N  NH2   0  -0.816  -0.0597  -2.8875  -0.5997
 KS5  C5    C  CR56  0  -0.264   1.3589  -0.9876  -0.0924
 KS5  CAQ   C  CR5   0   0.273   0.6437   0.2415  -0.0409
 KS5  CAP   C  CR6   0   0.045  -0.7951   0.5074  -0.1188
 KS5  CAJ   C  CR16  0  -0.422  -1.7054  -0.3120   0.5037
 KS5  CAR   C  CR66  0   0.097  -3.0885  -0.0397   0.4388
 KS5  CAH   C  CR16  0  -0.185  -4.0572  -0.8599   1.0575
 KS5  CAD   C  CR16  0  -0.326  -5.3768  -0.5262   0.9482
 KS5  CAE   C  CR16  0  -0.079  -5.7246   0.6311   0.2199
 KS5  NAL   N  N     0  -0.429  -4.8574   1.4155  -0.3639
 KS5  CAS   C  CR66  0   0.203  -3.5449   1.1008  -0.2654
 KS5  CAI   C  CR16  0  -0.282  -2.5913   1.9420  -0.8842
 KS5  CAG   C  CR16  0  -0.280  -1.2587   1.6546  -0.8117
 KS5  HAA   H  HCH3  0   0.239   4.9724   3.0583  -0.7638
 KS5  HAAA  H  HCH3  0   0.241   4.1096   1.9011  -1.7773
 KS5  HAAB  H  HCH3  0   0.233   3.2239   3.1897  -0.9490
 KS5  HAV   H  HCH1  0   0.265   4.7274   0.9045   0.4214
 KS5  HAB   H  HCH3  0   0.241   3.6713   1.7231   2.5151
 KS5  HABA  H  HCH3  0   0.239   4.6837   2.9720   1.7885
 KS5  HABB  H  HCH3  0   0.233   2.9294   3.0638   1.6286
 KS5  H2    H  HCR6  0   0.255   4.1979  -3.4302  -0.0244
 KS5  HNAC  H  HNH2  0   0.406  -0.1202  -3.8602  -0.8514
 KS5  HNAA  H  HNH2  0   0.414  -0.8455  -2.3043  -0.8282
 KS5  HAJ   H  HCR6  0   0.280  -1.3746  -1.1684   1.0807
 KS5  HAH   H  HCR6  0   0.276  -3.7461  -1.7414   1.6048
 KS5  HAD   H  HCR6  0   0.275  -6.1514  -1.1273   1.4034
 KS5  HAE   H  HCR6  0   0.267  -6.7700   0.9055   0.1264
 KS5  HAI   H  HCR6  0   0.266  -2.9408   2.8159  -1.4187
 KS5  HAG   H  HCR6  0   0.261  -0.5407   2.3020  -1.2977

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
 KS5  CAA  CAV   single    1.522  0.020  1.522
 KS5  CAV  CAB   single    1.522  0.020  1.522
 KS5  CAV  NAW   single    1.457  0.020  1.457
 KS5  NAW  NAN   aromatic  1.336  0.020  1.336
 KS5  NAW  C4    aromatic  1.345  0.020  1.345
 KS5  NAN  CAQ   aromatic  1.314  0.020  1.314
 KS5  C4   N3    aromatic  1.336  0.020  1.336
 KS5  C4   C5    aromatic  1.399  0.020  1.399
 KS5  N3   C2    aromatic  1.316  0.020  1.316
 KS5  C2   N1    aromatic  1.332  0.020  1.332
 KS5  N1   C6    aromatic  1.335  0.020  1.335
 KS5  C6   NAC   single    1.335  0.020  1.335
 KS5  C6   C5    aromatic  1.416  0.020  1.416
 KS5  C5   CAQ   aromatic  1.423  0.020  1.423
 KS5  CAQ  CAP   single    1.465  0.020  1.465
 KS5  CAP  CAJ   aromatic  1.374  0.020  1.374
 KS5  CAP  CAG   aromatic  1.418  0.020  1.418
 KS5  CAJ  CAR   aromatic  1.411  0.020  1.411
 KS5  CAR  CAH   aromatic  1.412  0.020  1.412
 KS5  CAR  CAS   aromatic  1.416  0.020  1.416
 KS5  CAH  CAD   aromatic  1.366  0.020  1.366
 KS5  CAD  CAE   aromatic  1.411  0.020  1.411
 KS5  CAE  NAL   aromatic  1.307  0.020  1.307
 KS5  NAL  CAS   aromatic  1.353  0.020  1.353
 KS5  CAS  CAI   aromatic  1.414  0.020  1.414
 KS5  CAI  CAG   aromatic  1.365  0.020  1.365
 KS5  CAA  HAA   single    0.970  0.020  1.090
 KS5  CAA  HAAA  single    0.970  0.020  1.090
 KS5  CAA  HAAB  single    0.970  0.020  1.090
 KS5  CAV  HAV   single    0.970  0.020  1.090
 KS5  CAB  HAB   single    0.970  0.020  1.090
 KS5  CAB  HABA  single    0.970  0.020  1.090
 KS5  CAB  HABB  single    0.970  0.020  1.090
 KS5  C2   H2    single    0.930  0.020  1.080
 KS5  NAC  HNAC  single    0.860  0.020  1.020
 KS5  NAC  HNAA  single    0.860  0.020  1.020
 KS5  CAJ  HAJ   single    0.930  0.020  1.080
 KS5  CAH  HAH   single    0.930  0.020  1.080
 KS5  CAD  HAD   single    0.930  0.020  1.080
 KS5  CAE  HAE   single    0.930  0.020  1.080
 KS5  CAI  HAI   single    0.930  0.020  1.080
 KS5  CAG  HAG   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
 KS5  HAAB  CAA  HAAA  108.48  3.000
 KS5  HAAB  CAA  HAA   107.93  3.000
 KS5  HAAA  CAA  HAA   108.03  3.000
 KS5  HAAB  CAA  CAV   111.22  3.000
 KS5  HAAA  CAA  CAV   111.37  3.000
 KS5  HAA   CAA  CAV   109.69  3.000
 KS5  HAV   CAV  NAW   104.82  3.000
 KS5  HAV   CAV  CAB   109.16  3.000
 KS5  NAW   CAV  CAB   110.71  3.000
 KS5  HAV   CAV  CAA   109.09  3.000
 KS5  NAW   CAV  CAA   110.45  3.000
 KS5  CAB   CAV  CAA   112.32  3.000
 KS5  HABB  CAB  HABA  108.03  3.000
 KS5  HABB  CAB  HAB   108.60  3.000
 KS5  HABA  CAB  HAB   108.06  3.000
 KS5  HABB  CAB  CAV   111.08  3.000
 KS5  HABA  CAB  CAV   109.55  3.000
 KS5  HAB   CAB  CAV   111.40  3.000
 KS5  C4    NAW  NAN   111.35  3.000
 KS5  C4    NAW  CAV   127.81  3.000
 KS5  NAN   NAW  CAV   120.84  3.000
 KS5  CAQ   NAN  NAW   107.85  3.000
 KS5  C5    C4   N3    126.27  3.000
 KS5  C5    C4   NAW   106.80  3.000
 KS5  N3    C4   NAW   126.92  3.000
 KS5  C2    N3   C4    112.15  3.000
 KS5  H2    C2   N1    115.28  3.000
 KS5  H2    C2   N3    116.25  3.000
 KS5  N1    C2   N3    128.46  3.000
 KS5  C6    N1   C2    119.03  3.000
 KS5  C5    C6   NAC   123.64  3.000
 KS5  C5    C6   N1    118.65  3.000
 KS5  NAC   C6   N1    117.71  3.000
 KS5  HNAA  NAC  HNAC  117.20  3.000
 KS5  HNAA  NAC  C6    121.42  3.000
 KS5  HNAC  NAC  C6    118.84  3.000
 KS5  CAQ   C5   C6    140.25  3.000
 KS5  CAQ   C5   C4    104.34  3.000
 KS5  C6    C5   C4    115.26  3.000
 KS5  CAP   CAQ  C5    130.42  3.000
 KS5  CAP   CAQ  NAN   119.92  3.000
 KS5  C5    CAQ  NAN   109.65  3.000
 KS5  CAG   CAP  CAJ   119.17  3.000
 KS5  CAG   CAP  CAQ   119.59  3.000
 KS5  CAJ   CAP  CAQ   121.22  3.000
 KS5  HAJ   CAJ  CAR   118.42  3.000
 KS5  HAJ   CAJ  CAP   120.67  3.000
 KS5  CAR   CAJ  CAP   120.89  3.000
 KS5  CAS   CAR  CAH   117.69  3.000
 KS5  CAS   CAR  CAJ   119.62  3.000
 KS5  CAH   CAR  CAJ   122.69  3.000
 KS5  HAH   CAH  CAD   121.13  3.000
 KS5  HAH   CAH  CAR   119.80  3.000
 KS5  CAD   CAH  CAR   119.07  3.000
 KS5  HAD   CAD  CAE   119.79  3.000
 KS5  HAD   CAD  CAH   121.52  3.000
 KS5  CAE   CAD  CAH   118.69  3.000
 KS5  HAE   CAE  NAL   116.68  3.000
 KS5  HAE   CAE  CAD   119.31  3.000
 KS5  NAL   CAE  CAD   124.01  3.000
 KS5  CAS   NAL  CAE   118.13  3.000
 KS5  CAI   CAS  NAL   118.94  3.000
 KS5  CAI   CAS  CAR   118.65  3.000
 KS5  NAL   CAS  CAR   122.42  3.000
 KS5  HAI   CAI  CAG   120.76  3.000
 KS5  HAI   CAI  CAS   118.59  3.000
 KS5  CAG   CAI  CAS   120.65  3.000
 KS5  HAG   CAG  CAI   119.87  3.000
 KS5  HAG   CAG  CAP   119.11  3.000
 KS5  CAI   CAG  CAP   121.02  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
 KS5  CONST_01  C5    CAQ  NAN  NAW     0.00   0.0  0
 KS5  CONST_02  CAP   CAQ  NAN  NAW   180.00   0.0  0
 KS5  CONST_03  C2    N3   C4   NAW   180.00   0.0  0
 KS5  CONST_04  C6    C5   C4   NAW   180.00   0.0  0
 KS5  CONST_05  CAQ   C5   C4   NAW     0.00   0.0  0
 KS5  CONST_06  N3    C4   NAW  NAN   180.00   0.0  0
 KS5  CONST_07  C5    C4   NAW  NAN     0.00   0.0  0
 KS5  CONST_08  C4    C5   CAQ  NAN     0.00   0.0  0
 KS5  CONST_09  C6    C5   CAQ  NAN   180.00   0.0  0
 KS5  CONST_12  CAQ   NAN  NAW  C4      0.00   0.0  0
 KS5  CONST_13  N1    C2   N3   C4      0.00   0.0  0
 KS5  CONST_14  N1    C6   C5   C4      0.00   0.0  0
 KS5  CONST_15  CAP   CAQ  C5   C4    180.00   0.0  0
 KS5  CONST_16  C6    C5   C4   N3      0.00   0.0  0
 KS5  CONST_17  CAQ   C5   C4   N3    180.00   0.0  0
 KS5  CONST_18  C6    N1   C2   N3      0.00   0.0  0
 KS5  CONST_19  C5    C4   N3   C2      0.00   0.0  0
 KS5  CONST_20  C5    C6   N1   C2      0.00   0.0  0
 KS5  CONST_21  CAQ   C5   C6   N1    180.00   0.0  0
 KS5  CONST_22  CAP   CAQ  C5   C6      0.00   0.0  0
 KS5  CONST_25  CAR   CAJ  CAP  CAQ   180.00   0.0  0
 KS5  CONST_26  CAI   CAG  CAP  CAQ   180.00   0.0  0
 KS5  CONST_27  CAH   CAR  CAJ  CAP   180.00   0.0  0
 KS5  CONST_28  CAS   CAR  CAJ  CAP     0.00   0.0  0
 KS5  CONST_29  CAS   CAI  CAG  CAP     0.00   0.0  0
 KS5  CONST_30  CAI   CAG  CAP  CAJ     0.00   0.0  0
 KS5  CONST_31  CAD   CAH  CAR  CAJ   180.00   0.0  0
 KS5  CONST_32  NAL   CAS  CAR  CAJ   180.00   0.0  0
 KS5  CONST_33  CAI   CAS  CAR  CAJ     0.00   0.0  0
 KS5  CONST_34  CAG   CAP  CAJ  CAR     0.00   0.0  0
 KS5  CONST_35  CAE   CAD  CAH  CAR     0.00   0.0  0
 KS5  CONST_36  CAE   NAL  CAS  CAR     0.00   0.0  0
 KS5  CONST_37  CAG   CAI  CAS  CAR     0.00   0.0  0
 KS5  CONST_38  NAL   CAS  CAR  CAH     0.00   0.0  0
 KS5  CONST_39  CAI   CAS  CAR  CAH   180.00   0.0  0
 KS5  CONST_40  NAL   CAE  CAD  CAH     0.00   0.0  0
 KS5  CONST_41  CAS   CAR  CAH  CAD     0.00   0.0  0
 KS5  CONST_42  CAS   NAL  CAE  CAD     0.00   0.0  0
 KS5  CONST_43  CAI   CAS  NAL  CAE   180.00   0.0  0
 KS5  CONST_44  CAG   CAI  CAS  NAL   180.00   0.0  0
 KS5  CONST_45  CAQ   NAN  NAW  CAV   180.00   0.0  0
 KS5  CONST_46  N3    C4   NAW  CAV     0.00   0.0  0
 KS5  CONST_47  C5    C4   NAW  CAV   180.00   0.0  0
 KS5  CONST_48  NAC   C6   C5   C4    180.00   0.0  0
 KS5  CONST_49  NAC   C6   N1   C2    180.00   0.0  0
 KS5  CONST_50  CAQ   C5   C6   NAC     0.00   0.0  0
 KS5  CONST_51  H2    C2   N3   C4    180.00   0.0  0
 KS5  CONST_52  HAJ   CAJ  CAP  CAQ     0.00   0.0  0
 KS5  CONST_53  HAG   CAG  CAP  CAQ     0.00   0.0  0
 KS5  CONST_54  HAI   CAI  CAG  CAP   180.00   0.0  0
 KS5  CONST_55  HAH   CAH  CAR  CAJ     0.00   0.0  0
 KS5  CONST_56  HAD   CAD  CAH  CAR   180.00   0.0  0
 KS5  CONST_57  HAE   CAE  CAD  CAH   180.00   0.0  0
 KS5  CONST_58  HNAC  NAC  C6   N1      0.00   0.0  0
 KS5  CONST_59  HNAA  NAC  C6   N1    180.00   0.0  0
 KS5  Var_01    NAN   NAW  CAV  CAA   -64.58  30.0  2
 KS5  Var_02    HAA   CAA  CAV  NAW  -174.77  30.0  3
 KS5  Var_03    HAB   CAB  CAV  NAW    56.93  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
 KS5  plan-1  CAV   0.020
 KS5  plan-1  NAW   0.020
 KS5  plan-1  NAN   0.020
 KS5  plan-1  C4    0.020
 KS5  plan-1  N3    0.020
 KS5  plan-1  C2    0.020
 KS5  plan-1  N1    0.020
 KS5  plan-1  C6    0.020
 KS5  plan-1  NAC   0.020
 KS5  plan-1  C5    0.020
 KS5  plan-1  CAQ   0.020
 KS5  plan-1  CAP   0.020
 KS5  plan-1  H2    0.020
 KS5  plan-2  CAQ   0.020
 KS5  plan-2  CAP   0.020
 KS5  plan-2  CAJ   0.020
 KS5  plan-2  CAR   0.020
 KS5  plan-2  CAH   0.020
 KS5  plan-2  CAD   0.020
 KS5  plan-2  CAE   0.020
 KS5  plan-2  NAL   0.020
 KS5  plan-2  CAS   0.020
 KS5  plan-2  CAI   0.020
 KS5  plan-2  CAG   0.020
 KS5  plan-2  HAJ   0.020
 KS5  plan-2  HAH   0.020
 KS5  plan-2  HAD   0.020
 KS5  plan-2  HAE   0.020
 KS5  plan-2  HAI   0.020
 KS5  plan-2  HAG   0.020
 KS5  plan-3  C6    0.020
 KS5  plan-3  NAC   0.020
 KS5  plan-3  HNAC  0.020
 KS5  plan-3  HNAA  0.020

