# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:41:40 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)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
 G97  G97  N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide  ligand  43  27  .  2016-12-23  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G97
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
 G97  CAH   C  CR16  0  -0.288  23.9769  -2.1356  -21.2912
 G97  CAE   C  CR16  0  -0.239  24.5462  -3.2168  -21.9475
 G97  CAD   C  CR16  0  -0.255  24.8569  -4.3751  -21.2479
 G97  CAF   C  CR16  0  -0.238  24.5924  -4.4465  -19.8854
 G97  CAI   C  CR16  0  -0.283  24.0188  -3.3692  -19.2292
 G97  CAW   C  CR6   0  -0.015  23.7049  -2.2000  -19.9244
 G97  C2    C  CR6   0   0.377  23.0867  -1.0520  -19.2207
 G97  N1    N  N     0  -0.483  22.9329   0.0709  -19.9457
 G97  N3    N  N     0  -0.491  22.7425  -1.2195  -17.9724
 G97  C4    C  CR66  0   0.292  22.1640  -0.1627  -17.3487
 G97  CAM   C  CR16  0  -0.448  21.7745  -0.3066  -16.0094
 G97  CAU   C  CR6   0   0.408  21.1688   0.7288  -15.3242
 G97  NAQ   N  NH1   0  -0.768  20.8079   0.4886  -14.0032
 G97  CAT   C  C     0   0.543  20.1861   1.3076  -13.1068
 G97  OAB   O  O     0  -0.453  19.8470   2.4518  -13.3461
 G97  CAC   C  C1    0  -0.338  19.9579   0.6560  -11.7920
 G97  CAA   C  C2    0  -0.462  19.3490   1.2936  -10.7988
 G97  CAK   C  CR16  0  -0.313  20.9456   1.9573  -15.9871
 G97  CAL   C  CR16  0  -0.299  21.3275   2.1055  -17.2954
 G97  C5    C  CR66  0  -0.059  21.9407   1.0634  -18.0086
 G97  C6    C  CR6   0   0.539  22.3810   1.1151  -19.3769
 G97  NAR   N  NH1   0  -0.761  22.2258   2.2572  -20.0816
 G97  CAV   C  CR5   0   0.499  22.6111   2.5650  -21.3809
 G97  CAJ   C  CR15  0  -0.549  22.6235   3.8844  -21.8814
 G97  CAG   C  CR15  0   0.050  23.0346   3.7405  -23.1837
 G97  NAS   N  NR15  0  -0.425  23.2342   2.4305  -23.3760
 G97  NAN   N  N     0  -0.296  22.9797   1.6903  -22.2962
 G97  HAH   H  HCR6  0   0.257  23.7374  -1.2366  -21.8417
 G97  HAE   H  HCR6  0   0.255  24.7475  -3.1535  -23.0092
 G97  HAD   H  HCR6  0   0.258  25.3022  -5.2181  -21.7605
 G97  HAF   H  HCR6  0   0.256  24.8334  -5.3452  -19.3325
 G97  HAI   H  HCR6  0   0.250  23.8126  -3.4304  -18.1693
 G97  HAM   H  HCR6  0   0.273  21.9575  -1.2592  -15.5262
 G97  HNAQ  H  HNH1  0   0.426  21.0276  -0.4398  -13.6714
 G97  HAC   H  H     0   0.277  20.2981  -0.3647  -11.6567
 G97  HAA   H  H     0   0.265  19.1850   0.8109   -9.8456
 G97  HAAA  H  H     0   0.262  18.9966   2.3116  -10.9019
 G97  HAK   H  HCR6  0   0.293  20.4772   2.7822  -15.4787
 G97  HAL   H  HCR6  0   0.261  21.1308   3.0655  -17.7549
 G97  HNAR  H  HNH1  0   0.433  21.8318   3.0434  -19.5924
 G97  HAJ   H  HCR5  0   0.272  22.3725   4.7941  -21.3614
 G97  HAG   H  HCR5  0   0.295  23.1985   4.4663  -23.9631
 G97  HNAS  H  HNR5  0   0.421  23.5383   1.9775  -24.2225

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
 G97  CAE  CAH   aromatic  1.387  0.020  1.387
 G97  CAH  CAW   aromatic  1.395  0.020  1.395
 G97  CAH  HAH   single    0.930  0.020  1.080
 G97  CAE  CAD   aromatic  1.388  0.020  1.388
 G97  CAE  HAE   single    0.930  0.020  1.080
 G97  CAD  CAF   aromatic  1.390  0.020  1.390
 G97  CAD  HAD   single    0.930  0.020  1.080
 G97  CAF  CAI   aromatic  1.386  0.020  1.386
 G97  CAF  HAF   single    0.930  0.020  1.080
 G97  CAW  CAI   aromatic  1.396  0.020  1.396
 G97  CAI  HAI   single    0.930  0.020  1.080
 G97  CAW  C2    single    1.482  0.020  1.482
 G97  N1   C2    aromatic  1.345  0.020  1.345
 G97  C2   N3    aromatic  1.306  0.020  1.306
 G97  N1   C6    aromatic  1.311  0.020  1.311
 G97  N3   C4    aromatic  1.357  0.020  1.357
 G97  C5   C4    aromatic  1.410  0.020  1.410
 G97  C4   CAM   aromatic  1.402  0.020  1.402
 G97  CAM  CAU   aromatic  1.381  0.020  1.381
 G97  CAM  HAM   single    0.930  0.020  1.080
 G97  CAK  CAU   aromatic  1.414  0.020  1.414
 G97  CAU  NAQ   single    1.390  0.020  1.390
 G97  NAQ  CAT   single    1.364  0.020  1.364
 G97  NAQ  HNAQ  single    0.860  0.020  1.020
 G97  OAB  CAT   double    1.217  0.020  1.217
 G97  CAT  CAC   single    1.485  0.020  1.485
 G97  CAC  CAA   double    1.328  0.020  1.328
 G97  CAC  HAC   single    0.930  0.020  1.080
 G97  CAA  HAA   single    0.930  0.020  1.080
 G97  CAA  HAAA  single    0.930  0.020  1.080
 G97  CAL  CAK   aromatic  1.371  0.020  1.371
 G97  CAK  HAK   single    0.930  0.020  1.080
 G97  C5   CAL   aromatic  1.404  0.020  1.404
 G97  CAL  HAL   single    0.930  0.020  1.080
 G97  C6   C5    aromatic  1.438  0.020  1.438
 G97  NAR  C6    single    1.351  0.020  1.351
 G97  CAV  NAR   single    1.390  0.020  1.390
 G97  NAR  HNAR  single    0.860  0.020  1.020
 G97  NAN  CAV   aromatic  1.319  0.020  1.319
 G97  CAJ  CAV   aromatic  1.411  0.020  1.411
 G97  CAG  CAJ   aromatic  1.373  0.020  1.373
 G97  CAJ  HAJ   single    0.930  0.020  1.080
 G97  NAS  CAG   aromatic  1.339  0.020  1.339
 G97  CAG  HAG   single    0.930  0.020  1.080
 G97  NAS  NAN   aromatic  1.334  0.020  1.334
 G97  NAS  HNAS  single    0.860  0.020  1.020

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
 G97  HAH   CAH  CAW  119.61  3.000
 G97  HAH   CAH  CAE  119.88  3.000
 G97  CAW   CAH  CAE  120.50  3.000
 G97  HAE   CAE  CAD  120.10  3.000
 G97  HAE   CAE  CAH  119.66  3.000
 G97  CAD   CAE  CAH  120.25  3.000
 G97  HAD   CAD  CAF  120.17  3.000
 G97  HAD   CAD  CAE  120.21  3.000
 G97  CAF   CAD  CAE  119.62  3.000
 G97  HAF   CAF  CAI  119.72  3.000
 G97  HAF   CAF  CAD  120.07  3.000
 G97  CAI   CAF  CAD  120.21  3.000
 G97  HAI   CAI  CAW  119.51  3.000
 G97  HAI   CAI  CAF  119.94  3.000
 G97  CAW   CAI  CAF  120.56  3.000
 G97  C2    CAW  CAI  120.41  3.000
 G97  C2    CAW  CAH  120.72  3.000
 G97  CAI   CAW  CAH  118.86  3.000
 G97  N3    C2   N1   126.31  3.000
 G97  N3    C2   CAW  117.69  3.000
 G97  N1    C2   CAW  116.00  3.000
 G97  C6    N1   C2   118.63  3.000
 G97  C4    N3   C2   116.88  3.000
 G97  C5    C4   CAM  119.49  3.000
 G97  CAM   C4   N3   118.53  3.000
 G97  C5    C4   N3   121.98  3.000
 G97  HAM   CAM  CAU  120.77  3.000
 G97  HAM   CAM  C4   117.98  3.000
 G97  CAU   CAM  C4   121.24  3.000
 G97  CAK   CAU  NAQ  123.69  3.000
 G97  NAQ   CAU  CAM  117.11  3.000
 G97  CAK   CAU  CAM  119.20  3.000
 G97  HNAQ  NAQ  CAT  115.79  3.000
 G97  HNAQ  NAQ  CAU  114.49  3.000
 G97  CAT   NAQ  CAU  129.71  3.000
 G97  CAC   CAT  OAB  122.94  3.000
 G97  CAC   CAT  NAQ  112.85  3.000
 G97  OAB   CAT  NAQ  124.20  3.000
 G97  HAC   CAC  CAA  120.16  3.000
 G97  HAC   CAC  CAT  118.38  3.000
 G97  CAA   CAC  CAT  121.46  3.000
 G97  HAAA  CAA  HAA  117.04  3.000
 G97  HAAA  CAA  CAC  121.99  3.000
 G97  HAA   CAA  CAC  120.97  3.000
 G97  HAK   CAK  CAL  119.29  3.000
 G97  HAK   CAK  CAU  120.88  3.000
 G97  CAL   CAK  CAU  119.83  3.000
 G97  HAL   CAL  C5   121.48  3.000
 G97  HAL   CAL  CAK  116.77  3.000
 G97  C5    CAL  CAK  121.75  3.000
 G97  C6    C5   CAL  126.18  3.000
 G97  C6    C5   C4   115.34  3.000
 G97  CAL   C5   C4   118.48  3.000
 G97  NAR   C6   C5   119.43  3.000
 G97  NAR   C6   N1   119.70  3.000
 G97  C5    C6   N1   120.86  3.000
 G97  HNAR  NAR  CAV  112.96  3.000
 G97  HNAR  NAR  C6   116.87  3.000
 G97  CAV   NAR  C6   130.02  3.000
 G97  NAN   CAV  CAJ  111.81  3.000
 G97  CAJ   CAV  NAR  122.75  3.000
 G97  NAN   CAV  NAR  125.42  3.000
 G97  HAJ   CAJ  CAG  128.02  3.000
 G97  HAJ   CAJ  CAV  128.04  3.000
 G97  CAG   CAJ  CAV  103.94  3.000
 G97  HAG   CAG  NAS  122.16  3.000
 G97  HAG   CAG  CAJ  131.37  3.000
 G97  NAS   CAG  CAJ  106.46  3.000
 G97  HNAS  NAS  NAN  119.24  3.000
 G97  HNAS  NAS  CAG  127.29  3.000
 G97  NAN   NAS  CAG  113.47  3.000
 G97  NAS   NAN  CAV  104.31  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
 G97  CONST_01  CAF   CAD  CAE  CAH     0.00   0.0  0
 G97  CONST_02  CAF   CAI  CAW  CAH     0.00   0.0  0
 G97  CONST_03  N1    C2   CAW  CAH     0.00   0.0  0
 G97  CONST_04  N3    C2   CAW  CAH   180.00   0.0  0
 G97  CONST_05  CAI   CAW  CAH  CAE     0.00   0.0  0
 G97  CONST_06  C2    CAW  CAH  CAE   180.00   0.0  0
 G97  CONST_07  CAI   CAF  CAD  CAE     0.00   0.0  0
 G97  CONST_08  CAW   CAH  CAE  CAD     0.00   0.0  0
 G97  CONST_09  CAW   CAI  CAF  CAD     0.00   0.0  0
 G97  CONST_10  C2    CAW  CAI  CAF   180.00   0.0  0
 G97  CONST_11  N1    C2   CAW  CAI   180.00   0.0  0
 G97  CONST_12  N3    C2   CAW  CAI     0.00   0.0  0
 G97  CONST_13  C6    N1   C2   CAW   180.00   0.0  0
 G97  CONST_14  C4    N3   C2   CAW   180.00   0.0  0
 G97  CONST_15  C5    C6   N1   C2      0.00   0.0  0
 G97  CONST_16  C5    C4   N3   C2      0.00   0.0  0
 G97  CONST_17  CAM   C4   N3   C2    180.00   0.0  0
 G97  CONST_18  C4    N3   C2   N1      0.00   0.0  0
 G97  CONST_19  C4    C5   C6   N1      0.00   0.0  0
 G97  CONST_20  CAL   C5   C6   N1    180.00   0.0  0
 G97  CONST_21  C6    N1   C2   N3      0.00   0.0  0
 G97  CONST_22  CAL   C5   C4   N3    180.00   0.0  0
 G97  CONST_23  C6    C5   C4   N3      0.00   0.0  0
 G97  CONST_24  CAU   CAM  C4   N3    180.00   0.0  0
 G97  CONST_25  CAK   CAL  C5   C4      0.00   0.0  0
 G97  CONST_26  CAK   CAU  CAM  C4      0.00   0.0  0
 G97  CONST_27  CAL   C5   C4   CAM     0.00   0.0  0
 G97  CONST_28  C6    C5   C4   CAM   180.00   0.0  0
 G97  CONST_29  CAL   CAK  CAU  CAM     0.00   0.0  0
 G97  CONST_30  C5    C4   CAM  CAU     0.00   0.0  0
 G97  CONST_31  C5    CAL  CAK  CAU     0.00   0.0  0
 G97  CONST_32  C6    C5   CAL  CAK   180.00   0.0  0
 G97  CONST_33  CAG   NAS  NAN  CAV     0.00   0.0  0
 G97  CONST_34  NAS   CAG  CAJ  CAV     0.00   0.0  0
 G97  CONST_35  NAS   NAN  CAV  CAJ     0.00   0.0  0
 G97  CONST_36  NAN   NAS  CAG  CAJ     0.00   0.0  0
 G97  CONST_37  NAN   CAV  CAJ  CAG     0.00   0.0  0
 G97  CONST_38  NAR   C6   N1   C2    180.00   0.0  0
 G97  CONST_39  NAR   C6   C5   C4    180.00   0.0  0
 G97  CONST_40  NAQ   CAU  CAM  C4    180.00   0.0  0
 G97  CONST_41  CAL   CAK  CAU  NAQ   180.00   0.0  0
 G97  CONST_42  NAR   C6   C5   CAL     0.00   0.0  0
 G97  CONST_43  NAS   NAN  CAV  NAR   180.00   0.0  0
 G97  CONST_44  CAG   CAJ  CAV  NAR   180.00   0.0  0
 G97  CONST_45  HAD   CAD  CAE  CAH   180.00   0.0  0
 G97  CONST_46  HAI   CAI  CAW  CAH   180.00   0.0  0
 G97  CONST_47  HAF   CAF  CAD  CAE   180.00   0.0  0
 G97  CONST_48  HAH   CAH  CAE  CAD   180.00   0.0  0
 G97  CONST_49  HAE   CAE  CAD  CAF   180.00   0.0  0
 G97  CONST_50  HAM   CAM  C4   N3      0.00   0.0  0
 G97  CONST_51  HAL   CAL  C5   C4    180.00   0.0  0
 G97  CONST_52  HAK   CAK  CAU  CAM   180.00   0.0  0
 G97  CONST_53  HNAS  NAS  NAN  CAV   180.00   0.0  0
 G97  CONST_54  HAG   CAG  CAJ  CAV   180.00   0.0  0
 G97  CONST_55  HAJ   CAJ  CAG  NAS   180.00   0.0  0
 G97  CONST_56  CAT   NAQ  CAU  CAM   180.00   0.0  0
 G97  CONST_57  CAK   CAU  NAQ  CAT     0.00   0.0  0
 G97  CONST_58  HNAQ  NAQ  CAU  CAM     0.00   0.0  0
 G97  CONST_59  OAB   CAT  NAQ  CAU     0.00   0.0  0
 G97  CONST_60  CAC   CAT  NAQ  CAU   180.00   0.0  0
 G97  Var_01    CAV   NAR  C6   N1     -2.53  30.0  3
 G97  Var_02    NAN   CAV  NAR  C6     14.74  30.0  3
 G97  Var_03    CAA   CAC  CAT  NAQ  -179.12  30.0  2
 G97  Var_04    HAA   CAA  CAC  CAT   179.86   0.0  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
 G97  plan-1  NAR   0.020
 G97  plan-1  CAV   0.020
 G97  plan-1  CAJ   0.020
 G97  plan-1  CAG   0.020
 G97  plan-1  NAS   0.020
 G97  plan-1  NAN   0.020
 G97  plan-1  HAJ   0.020
 G97  plan-1  HAG   0.020
 G97  plan-1  HNAS  0.020
 G97  plan-2  CAH   0.020
 G97  plan-2  CAE   0.020
 G97  plan-2  CAD   0.020
 G97  plan-2  CAF   0.020
 G97  plan-2  CAI   0.020
 G97  plan-2  CAW   0.020
 G97  plan-2  C2    0.020
 G97  plan-2  HAH   0.020
 G97  plan-2  HAE   0.020
 G97  plan-2  HAD   0.020
 G97  plan-2  HAF   0.020
 G97  plan-2  HAI   0.020
 G97  plan-3  CAW   0.020
 G97  plan-3  C2    0.020
 G97  plan-3  N1    0.020
 G97  plan-3  N3    0.020
 G97  plan-3  C4    0.020
 G97  plan-3  CAM   0.020
 G97  plan-3  CAU   0.020
 G97  plan-3  NAQ   0.020
 G97  plan-3  CAK   0.020
 G97  plan-3  CAL   0.020
 G97  plan-3  C5    0.020
 G97  plan-3  C6    0.020
 G97  plan-3  NAR   0.020
 G97  plan-3  HAM   0.020
 G97  plan-3  HAK   0.020
 G97  plan-3  HAL   0.020
 G97  plan-4  CAU   0.020
 G97  plan-4  NAQ   0.020
 G97  plan-4  CAT   0.020
 G97  plan-4  OAB   0.020
 G97  plan-4  CAC   0.020
 G97  plan-4  HNAQ  0.020
 G97  plan-5  CAT   0.020
 G97  plan-5  CAC   0.020
 G97  plan-5  CAA   0.020
 G97  plan-5  HAC   0.020
 G97  plan-5  HAA   0.020
 G97  plan-5  HAAA  0.020

