# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 00:55:07 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1
#
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
 AQB  AQB  N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide  ligand  86  46  .  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_AQB
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
 AQB  N1    N  N     0  -0.471    2.8807   3.5055   1.6918
 AQB  C2    C  CR16  0   0.040    3.5709   4.5841   2.0879
 AQB  N3    N  N     0  -0.454    4.8608   4.7509   2.0751
 AQB  C4    C  CR66  0   0.219    5.5879   3.7088   1.5920
 AQB  C5    C  CR66  0   0.012    4.9939   2.5176   1.1360
 AQB  C6    C  CR6   0   0.524    3.5558   2.4765   1.2292
 AQB  CAC   C  CH3   0  -0.630   -7.9488   1.8764  -4.1971
 AQB  CAD   C  CH3   0  -0.639   -8.1472   3.5740  -2.3707
 AQB  CAE   C  CH3   0  -0.636   -9.8626   1.7734  -2.5913
 AQB  OAG   O  O     0  -0.466    6.6299  -1.0613  -0.4797
 AQB  OAH   O  O     0  -0.486   -3.3137   1.5015  -0.9509
 AQB  CAI   C  CR16  0  -0.242   -6.5052  -3.8289   0.6901
 AQB  CAJ   C  CR16  0  -0.324   -7.6235  -3.9626   1.4917
 AQB  CAK   C  CR16  0  -0.356   -6.2717  -2.6686  -0.0384
 AQB  CAL   C  CR16  0  -0.287   -0.7947   1.7716   0.5510
 AQB  CAM   C  CR16  0  -0.316   -0.2400  -0.5364   0.8647
 AQB  CAN   C  CR16  0  -0.287    0.5495   2.1051   0.6092
 AQB  CAO   C  CR16  0  -0.342    1.0988  -0.2027   0.9470
 AQB  CAP   C  CR16  0  -0.333    7.7501   2.7974   1.0415
 AQB  CAR   C  CR16  0  -0.298    6.9917   3.8187   1.5356
 AQB  CAS   C  CR16  0  -0.359   -8.3133  -1.7405   0.8753
 AQB  CAT   C  CR15  0  -0.552   -6.1823   1.4243  -1.5037
 AQB  CAU   C  CR16  0  -0.411    5.7829   1.4718   0.6214
 AQB  CAV   C  CH2   0  -0.440    8.8868  -2.8363  -0.7374
 AQB  CAW   C  CH2   0  -0.591    8.9635  -1.3307  -0.9577
 AQB  CAX   C  CH2   0  -0.253   10.0872  -3.5315  -1.3654
 AQB  NBA   N  N     0  -0.315   -8.0110   0.1236  -1.3218
 AQB  NBD   N  NH1   0  -0.794   -4.7344  -0.0105  -0.0126
 AQB  NBE   N  NH1   0  -0.775    2.8943   1.3652   0.8401
 AQB  CBG   C  C     0   0.732   -3.5103   0.5924  -0.1690
 AQB  CBH   C  CR6   0   0.322   -8.5554  -2.9190   1.5878
 AQB  CBI   C  CR6   0   0.347   -1.2070   0.4467   0.6696
 AQB  CBJ   C  CR6   0   0.355    1.5153   1.1212   0.8136
 AQB  CBK   C  CR6   0   0.401    7.1550   1.6038   0.5706
 AQB  CBL   C  CR6   0   0.310   -7.1859  -1.6265   0.0756
 AQB  CBM   C  CR5   0   0.354   -7.5380   1.2283  -1.8512
 AQB  CBN   C  CR5   0   0.653   -5.8685   0.3424  -0.7134
 AQB  NBR   N  NT    0  -0.408   10.0396  -4.9781  -1.2578
 AQB  NBS   N  NR5   0  -0.463   -6.9865  -0.4266  -0.6423
 AQB  H2    H  HCR6  0   0.250    2.9700   5.4055   2.4649
 AQB  HAA   H  HCH3  0   0.231   10.9104  -6.6826  -2.0961
 AQB  HAAA  H  HCH3  0   0.232   10.7951  -5.2997  -3.1822
 AQB  HAAB  H  HCH3  0   0.190   12.0407  -5.3326  -1.9239
 AQB  HAB   H  HCH3  0   0.189   11.2313  -5.1612   0.5041
 AQB  HABA  H  HCH3  0   0.235    9.4860  -5.0371   0.7701
 AQB  HABB  H  HCH3  0   0.233   10.1657  -6.5267   0.1383
 AQB  HAC   H  HCH3  0   0.228   -6.8927   2.1095  -4.3413
 AQB  HACA  H  HCH3  0   0.228   -8.1070   0.8383  -4.4958
 AQB  HACB  H  HCH3  0   0.226   -8.5259   2.5110  -4.8728
 AQB  HAD   H  HCH3  0   0.229   -8.7504   4.2260  -3.0050
 AQB  HADA  H  HCH3  0   0.229   -8.4231   3.7673  -1.3328
 AQB  HADB  H  HCH3  0   0.227   -7.1037   3.8664  -2.4999
 AQB  HAE   H  HCH3  0   0.227  -10.0739   0.7383  -2.8586
 AQB  HAEA  H  HCH3  0   0.224  -10.2066   1.9323  -1.5679
 AQB  HAEB  H  HCH3  0   0.225  -10.4542   2.4153  -3.2462
 AQB  HNAF  H  HNH2  0   0.383   -9.9416  -3.9620   2.6386
 AQB  HNAA  H  HNH2  0   0.383  -10.4334  -2.4327   2.1840
 AQB  HAI   H  HCR6  0   0.262   -5.8075  -4.6524   0.6127
 AQB  HAJ   H  HCR6  0   0.262   -7.7885  -4.8809   2.0425
 AQB  HAK   H  HCR6  0   0.281   -5.4205  -2.5990  -0.7021
 AQB  HAL   H  HCR6  0   0.269   -1.5157   2.5637   0.4185
 AQB  HAM   H  HCR6  0   0.272   -0.5333  -1.5749   0.9600
 AQB  HAN   H  HCR6  0   0.275    0.8332   3.1398   0.5046
 AQB  HAO   H  HCR6  0   0.274    1.8294  -0.9867   1.1060
 AQB  HAP   H  HCR6  0   0.283    8.8280   2.9032   1.0043
 AQB  HAR   H  HCR6  0   0.270    7.4574   4.7286   1.8901
 AQB  HAS   H  HCR6  0   0.269   -9.0088  -0.9135   0.9430
 AQB  HAT   H  HCR5  0   0.268   -5.5434   2.2440  -1.7749
 AQB  HAU   H  HCR6  0   0.280    5.3339   0.5648   0.2511
 AQB  HAV   H  HCH2  0   0.236    8.8374  -3.0360   0.3355
 AQB  HAVA  H  HCH2  0   0.234    7.9730  -3.2368  -1.1794
 AQB  HAW   H  HCH2  0   0.261    9.8822  -0.9326  -0.5200
 AQB  HAWA  H  HCH2  0   0.279    9.0224  -1.1146  -2.0307
 AQB  HAX   H  HCH2  0   0.226   10.1069  -3.2773  -2.4296
 AQB  HAXA  H  HCH2  0   0.187   11.0193  -3.1225  -0.9346
 AQB  HNBB  H  HNH1  0   0.420    9.0030   0.9042   0.0850
 AQB  HNBC  H  HNH1  0   0.412   -2.7661  -0.7999   1.1282
 AQB  HNBE  H  HNH1  0   0.426    3.4571   0.5544   0.6432
 AQB  HNBD  H  HNH1  0   0.420   -4.8422  -0.7174   0.7007
 AQB  NBB   N  NH1   0  -0.755    8.0301   0.6387   0.0740
 AQB  NBC   N  NH1   0  -0.789   -2.5547   0.0624   0.6497
 AQB  CBF   C  C     0   0.566    7.7538  -0.5943  -0.4294
 AQB  CBT   C  CT    0  -0.186   -8.3784   2.1061  -2.7421
 AQB  CAA   C  CH3   0  -0.520   10.9956  -5.5962  -2.1516
 AQB  CAB   C  CH3   0  -0.527   10.2445  -5.4393   0.0990
 AQB  NAF   N  NH2   0  -0.860   -9.6509  -3.0251   2.4107

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
 AQB  N1   C2    aromatic  1.340  0.020  1.340
 AQB  N1   C6    aromatic  1.315  0.020  1.315
 AQB  C2   N3    aromatic  1.301  0.020  1.301
 AQB  N3   C4    aromatic  1.359  0.020  1.359
 AQB  C4   C5    aromatic  1.407  0.020  1.407
 AQB  C4   CAR   aromatic  1.409  0.020  1.409
 AQB  C5   C6    aromatic  1.442  0.020  1.442
 AQB  C5   CAU   aromatic  1.407  0.020  1.407
 AQB  C6   NBE   single    1.351  0.020  1.351
 AQB  CAA  NBR   single    1.447  0.020  1.447
 AQB  CAB  NBR   single    1.448  0.020  1.448
 AQB  CAC  CBT   single    1.534  0.020  1.534
 AQB  CAD  CBT   single    1.532  0.020  1.532
 AQB  CAE  CBT   single    1.529  0.020  1.529
 AQB  NAF  CBH   single    1.374  0.020  1.374
 AQB  OAG  CBF   double    1.218  0.020  1.218
 AQB  OAH  CBG   double    1.215  0.020  1.215
 AQB  CAI  CAJ   aromatic  1.382  0.020  1.382
 AQB  CAI  CAK   aromatic  1.390  0.020  1.390
 AQB  CAJ  CBH   aromatic  1.402  0.020  1.402
 AQB  CAK  CBL   aromatic  1.391  0.020  1.391
 AQB  CAL  CAN   aromatic  1.386  0.020  1.386
 AQB  CAL  CBI   aromatic  1.393  0.020  1.393
 AQB  CAM  CAO   aromatic  1.382  0.020  1.382
 AQB  CAM  CBI   aromatic  1.393  0.020  1.393
 AQB  CAN  CBJ   aromatic  1.394  0.020  1.394
 AQB  CAO  CBJ   aromatic  1.394  0.020  1.394
 AQB  CAP  CAR   aromatic  1.365  0.020  1.365
 AQB  CAP  CBK   aromatic  1.414  0.020  1.414
 AQB  CAS  CBH   aromatic  1.398  0.020  1.398
 AQB  CAS  CBL   aromatic  1.387  0.020  1.387
 AQB  CAT  CBM   aromatic  1.413  0.020  1.413
 AQB  CAT  CBN   aromatic  1.376  0.020  1.376
 AQB  CAU  CBK   aromatic  1.379  0.020  1.379
 AQB  CAV  CAW   single    1.524  0.020  1.524
 AQB  CAV  CAX   single    1.523  0.020  1.523
 AQB  CAW  CBF   single    1.512  0.020  1.512
 AQB  CAX  NBR   single    1.451  0.020  1.451
 AQB  NBA  CBM   aromatic  1.313  0.020  1.313
 AQB  NBA  NBS   aromatic  1.347  0.020  1.347
 AQB  NBB  CBF   single    1.360  0.020  1.360
 AQB  NBB  CBK   single    1.394  0.020  1.394
 AQB  NBC  CBG   single    1.365  0.020  1.365
 AQB  NBC  CBI   single    1.402  0.020  1.402
 AQB  NBD  CBG   single    1.373  0.020  1.373
 AQB  NBD  CBN   single    1.379  0.020  1.379
 AQB  NBE  CBJ   single    1.401  0.020  1.401
 AQB  CBL  NBS   single    1.412  0.020  1.412
 AQB  CBM  CBT   single    1.507  0.020  1.507
 AQB  CBN  NBS   aromatic  1.359  0.020  1.359
 AQB  C2   H2    single    0.930  0.020  1.080
 AQB  CAA  HAA   single    0.970  0.020  1.090
 AQB  CAA  HAAA  single    0.970  0.020  1.090
 AQB  CAA  HAAB  single    0.970  0.020  1.090
 AQB  CAB  HAB   single    0.970  0.020  1.090
 AQB  CAB  HABA  single    0.970  0.020  1.090
 AQB  CAB  HABB  single    0.970  0.020  1.090
 AQB  CAC  HAC   single    0.970  0.020  1.090
 AQB  CAC  HACA  single    0.970  0.020  1.090
 AQB  CAC  HACB  single    0.970  0.020  1.090
 AQB  CAD  HAD   single    0.970  0.020  1.090
 AQB  CAD  HADA  single    0.970  0.020  1.090
 AQB  CAD  HADB  single    0.970  0.020  1.090
 AQB  CAE  HAE   single    0.970  0.020  1.090
 AQB  CAE  HAEA  single    0.970  0.020  1.090
 AQB  CAE  HAEB  single    0.970  0.020  1.090
 AQB  NAF  HNAF  single    0.890  0.020  1.040
 AQB  NAF  HNAA  single    0.890  0.020  1.040
 AQB  CAI  HAI   single    0.930  0.020  1.080
 AQB  CAJ  HAJ   single    0.930  0.020  1.080
 AQB  CAK  HAK   single    0.930  0.020  1.080
 AQB  CAL  HAL   single    0.930  0.020  1.080
 AQB  CAM  HAM   single    0.930  0.020  1.080
 AQB  CAN  HAN   single    0.930  0.020  1.080
 AQB  CAO  HAO   single    0.930  0.020  1.080
 AQB  CAP  HAP   single    0.930  0.020  1.080
 AQB  CAR  HAR   single    0.930  0.020  1.080
 AQB  CAS  HAS   single    0.930  0.020  1.080
 AQB  CAT  HAT   single    0.930  0.020  1.080
 AQB  CAU  HAU   single    0.930  0.020  1.080
 AQB  CAV  HAV   single    0.970  0.020  1.090
 AQB  CAV  HAVA  single    0.970  0.020  1.090
 AQB  CAW  HAW   single    0.970  0.020  1.090
 AQB  CAW  HAWA  single    0.970  0.020  1.090
 AQB  CAX  HAX   single    0.970  0.020  1.090
 AQB  CAX  HAXA  single    0.970  0.020  1.090
 AQB  NBB  HNBB  single    0.860  0.020  1.020
 AQB  NBC  HNBC  single    0.860  0.020  1.020
 AQB  NBE  HNBE  single    0.860  0.020  1.020
 AQB  NBD  HNBD  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
 AQB  C6    N1   C2    117.99  3.000
 AQB  H2    C2   N3    117.09  3.000
 AQB  H2    C2   N1    115.25  3.000
 AQB  N3    C2   N1    127.65  3.000
 AQB  C4    N3   C2    115.83  3.000
 AQB  CAR   C4   C5    118.26  3.000
 AQB  CAR   C4   N3    119.16  3.000
 AQB  C5    C4   N3    122.57  3.000
 AQB  CAU   C5   C6    124.17  3.000
 AQB  CAU   C5   C4    120.72  3.000
 AQB  C6    C5   C4    115.10  3.000
 AQB  NBE   C6   C5    119.56  3.000
 AQB  NBE   C6   N1    119.59  3.000
 AQB  C5    C6   N1    120.84  3.000
 AQB  HACB  CAC  HACA  107.86  3.000
 AQB  HACB  CAC  HAC   107.79  3.000
 AQB  HACA  CAC  HAC   107.90  3.000
 AQB  HACB  CAC  CBT   110.60  3.000
 AQB  HACA  CAC  CBT   111.18  3.000
 AQB  HAC   CAC  CBT   111.37  3.000
 AQB  HADB  CAD  HADA  107.87  3.000
 AQB  HADB  CAD  HAD   107.43  3.000
 AQB  HADA  CAD  HAD   107.89  3.000
 AQB  HADB  CAD  CBT   111.86  3.000
 AQB  HADA  CAD  CBT   111.24  3.000
 AQB  HAD   CAD  CBT   110.37  3.000
 AQB  HAEB  CAE  HAEA  107.84  3.000
 AQB  HAEB  CAE  HAE   107.85  3.000
 AQB  HAEA  CAE  HAE   107.89  3.000
 AQB  HAEB  CAE  CBT   109.83  3.000
 AQB  HAEA  CAE  CBT   111.52  3.000
 AQB  HAE   CAE  CBT   111.76  3.000
 AQB  HAI   CAI  CAK   119.31  3.000
 AQB  HAI   CAI  CAJ   119.30  3.000
 AQB  CAK   CAI  CAJ   121.37  3.000
 AQB  HAJ   CAJ  CBH   119.64  3.000
 AQB  HAJ   CAJ  CAI   120.00  3.000
 AQB  CBH   CAJ  CAI   120.35  3.000
 AQB  HAK   CAK  CBL   121.28  3.000
 AQB  HAK   CAK  CAI   120.51  3.000
 AQB  CBL   CAK  CAI   118.17  3.000
 AQB  HAL   CAL  CBI   120.72  3.000
 AQB  HAL   CAL  CAN   118.45  3.000
 AQB  CBI   CAL  CAN   120.83  3.000
 AQB  HAM   CAM  CBI   120.07  3.000
 AQB  HAM   CAM  CAO   119.24  3.000
 AQB  CBI   CAM  CAO   120.69  3.000
 AQB  HAN   CAN  CBJ   120.62  3.000
 AQB  HAN   CAN  CAL   118.82  3.000
 AQB  CBJ   CAN  CAL   120.55  3.000
 AQB  HAO   CAO  CBJ   119.98  3.000
 AQB  HAO   CAO  CAM   119.16  3.000
 AQB  CBJ   CAO  CAM   120.86  3.000
 AQB  HAP   CAP  CBK   119.30  3.000
 AQB  HAP   CAP  CAR   119.48  3.000
 AQB  CBK   CAP  CAR   121.22  3.000
 AQB  HAR   CAR  CAP   120.59  3.000
 AQB  HAR   CAR  C4    118.77  3.000
 AQB  CAP   CAR  C4    120.65  3.000
 AQB  HAS   CAS  CBL   119.70  3.000
 AQB  HAS   CAS  CBH   120.05  3.000
 AQB  CBL   CAS  CBH   120.26  3.000
 AQB  HAT   CAT  CBN   127.54  3.000
 AQB  HAT   CAT  CBM   127.91  3.000
 AQB  CBN   CAT  CBM   104.54  3.000
 AQB  HAU   CAU  CBK   118.83  3.000
 AQB  HAU   CAU  C5    121.17  3.000
 AQB  CBK   CAU  C5    120.00  3.000
 AQB  HAVA  CAV  HAV   107.02  3.000
 AQB  HAVA  CAV  CAX   109.00  3.000
 AQB  HAV   CAV  CAX   110.93  3.000
 AQB  HAVA  CAV  CAW   110.26  3.000
 AQB  HAV   CAV  CAW   108.96  3.000
 AQB  CAX   CAV  CAW   110.60  3.000
 AQB  HAWA  CAW  HAW   105.97  3.000
 AQB  HAWA  CAW  CBF   106.80  3.000
 AQB  HAW   CAW  CBF   110.82  3.000
 AQB  HAWA  CAW  CAV   109.82  3.000
 AQB  HAW   CAW  CAV   110.15  3.000
 AQB  CBF   CAW  CAV   113.00  3.000
 AQB  HAXA  CAX  HAX   106.14  3.000
 AQB  HAXA  CAX  NBR   111.57  3.000
 AQB  HAX   CAX  NBR   107.72  3.000
 AQB  HAXA  CAX  CAV   109.58  3.000
 AQB  HAX   CAX  CAV   108.01  3.000
 AQB  NBR   CAX  CAV   113.49  3.000
 AQB  NBS   NBA  CBM   105.85  3.000
 AQB  HNBD  NBD  CBN   116.76  3.000
 AQB  HNBD  NBD  CBG   118.86  3.000
 AQB  CBN   NBD  CBG   124.25  3.000
 AQB  HNBE  NBE  CBJ   113.99  3.000
 AQB  HNBE  NBE  C6    116.44  3.000
 AQB  CBJ   NBE  C6    129.13  3.000
 AQB  NBD   CBG  NBC   112.65  3.000
 AQB  NBD   CBG  OAH   123.08  3.000
 AQB  NBC   CBG  OAH   124.27  3.000
 AQB  CAS   CBH  CAJ   118.50  3.000
 AQB  CAS   CBH  NAF   120.55  3.000
 AQB  CAJ   CBH  NAF   120.89  3.000
 AQB  NBC   CBI  CAM   118.43  3.000
 AQB  NBC   CBI  CAL   122.98  3.000
 AQB  CAM   CBI  CAL   118.55  3.000
 AQB  NBE   CBJ  CAO   117.24  3.000
 AQB  NBE   CBJ  CAN   124.19  3.000
 AQB  CAO   CBJ  CAN   118.51  3.000
 AQB  NBB   CBK  CAU   124.84  3.000
 AQB  NBB   CBK  CAP   116.02  3.000
 AQB  CAU   CBK  CAP   119.14  3.000
 AQB  NBS   CBL  CAS   118.53  3.000
 AQB  NBS   CBL  CAK   120.13  3.000
 AQB  CAS   CBL  CAK   121.33  3.000
 AQB  CBT   CBM  NBA   121.84  3.000
 AQB  CBT   CBM  CAT   126.84  3.000
 AQB  NBA   CBM  CAT   111.29  3.000
 AQB  NBS   CBN  NBD   120.35  3.000
 AQB  NBS   CBN  CAT   106.70  3.000
 AQB  NBD   CBN  CAT   132.89  3.000
 AQB  CAX   NBR  CAB   112.48  3.000
 AQB  CAX   NBR  CAA   110.99  3.000
 AQB  CAB   NBR  CAA   110.44  3.000
 AQB  CBN   NBS  CBL   128.57  3.000
 AQB  CBN   NBS  NBA   111.61  3.000
 AQB  CBL   NBS  NBA   119.75  3.000
 AQB  HNBB  NBB  CBK   114.80  3.000
 AQB  HNBB  NBB  CBF   116.02  3.000
 AQB  CBK   NBB  CBF   129.18  3.000
 AQB  HNBC  NBC  CBI   115.42  3.000
 AQB  HNBC  NBC  CBG   118.02  3.000
 AQB  CBI   NBC  CBG   125.10  3.000
 AQB  NBB   CBF  CAW   114.10  3.000
 AQB  NBB   CBF  OAG   123.39  3.000
 AQB  CAW   CBF  OAG   122.49  3.000
 AQB  CBM   CBT  CAE   110.88  3.000
 AQB  CBM   CBT  CAD   109.32  3.000
 AQB  CAE   CBT  CAD   109.34  3.000
 AQB  CBM   CBT  CAC   108.50  3.000
 AQB  CAE   CBT  CAC   109.44  3.000
 AQB  CAD   CBT  CAC   109.34  3.000
 AQB  HAAB  CAA  HAAA  107.73  3.000
 AQB  HAAB  CAA  HAA   107.57  3.000
 AQB  HAAA  CAA  HAA   107.72  3.000
 AQB  HAAB  CAA  NBR   113.37  3.000
 AQB  HAAA  CAA  NBR   110.24  3.000
 AQB  HAA   CAA  NBR   110.01  3.000
 AQB  HABB  CAB  HABA  107.18  3.000
 AQB  HABB  CAB  HAB   107.64  3.000
 AQB  HABA  CAB  HAB   107.68  3.000
 AQB  HABB  CAB  NBR   109.94  3.000
 AQB  HABA  CAB  NBR   111.16  3.000
 AQB  HAB   CAB  NBR   113.00  3.000
 AQB  HNAA  NAF  HNAF  111.95  3.000
 AQB  HNAA  NAF  CBH   116.04  3.000
 AQB  HNAF  NAF  CBH   115.94  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
 AQB  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 AQB  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 AQB  CONST_03  CAU   C5   C6   N1    180.00   0.0  0
 AQB  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 AQB  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 AQB  CONST_06  CAR   C4   N3   C2    180.00   0.0  0
 AQB  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 AQB  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 AQB  CONST_09  CAU   C5   C4   N3    180.00   0.0  0
 AQB  CONST_10  CAP   CAR  C4   N3    180.00   0.0  0
 AQB  CONST_11  CBK   CAU  C5   C4      0.00   0.0  0
 AQB  CONST_12  CBK   CAP  CAR  C4      0.00   0.0  0
 AQB  CONST_13  CAP   CAR  C4   C5      0.00   0.0  0
 AQB  CONST_14  CAP   CBK  CAU  C5      0.00   0.0  0
 AQB  CONST_15  CAR   C4   C5   C6    180.00   0.0  0
 AQB  CONST_16  CBK   CAU  C5   C6    180.00   0.0  0
 AQB  CONST_17  CAS   CBH  CAJ  CAI     0.00   0.0  0
 AQB  CONST_18  CAS   CBL  CAK  CAI     0.00   0.0  0
 AQB  CONST_19  NBS   CBL  CAK  CAI   180.00   0.0  0
 AQB  CONST_20  CBL   CAK  CAI  CAJ     0.00   0.0  0
 AQB  CONST_21  CBL   CAS  CBH  CAJ     0.00   0.0  0
 AQB  CONST_22  CBH   CAJ  CAI  CAK     0.00   0.0  0
 AQB  CONST_23  CBH   CAS  CBL  CAK     0.00   0.0  0
 AQB  CONST_26  CAO   CBJ  CAN  CAL     0.00   0.0  0
 AQB  CONST_27  CAO   CAM  CBI  CAL     0.00   0.0  0
 AQB  CONST_28  CAN   CBJ  CAO  CAM     0.00   0.0  0
 AQB  CONST_29  CAN   CAL  CBI  CAM     0.00   0.0  0
 AQB  CONST_30  CAU   C5   C4   CAR     0.00   0.0  0
 AQB  CONST_31  CAU   CBK  CAP  CAR     0.00   0.0  0
 AQB  CONST_34  NBS   NBA  CBM  CAT     0.00   0.0  0
 AQB  CONST_35  NBA   NBS  CBN  CAT     0.00   0.0  0
 AQB  CONST_36  CBL   NBS  CBN  CAT   180.00   0.0  0
 AQB  CONST_37  CBN   CAT  CBM  NBA     0.00   0.0  0
 AQB  CONST_38  NBS   CBL  CAS  CBH   180.00   0.0  0
 AQB  CONST_39  CBJ   CAN  CAL  CBI     0.00   0.0  0
 AQB  CONST_40  CBJ   CAO  CAM  CBI     0.00   0.0  0
 AQB  CONST_41  CBM   NBA  NBS  CBL   180.00   0.0  0
 AQB  CONST_42  NBS   CBN  CAT  CBM     0.00   0.0  0
 AQB  CONST_43  CBN   NBS  NBA  CBM     0.00   0.0  0
 AQB  CONST_44  NBE   C6   N1   C2    180.00   0.0  0
 AQB  CONST_45  NBE   C6   C5   C4    180.00   0.0  0
 AQB  CONST_46  NBB   CBK  CAU  C5    180.00   0.0  0
 AQB  CONST_47  CAI   CAJ  CBH  NAF   180.00   0.0  0
 AQB  CONST_48  CBL   CAS  CBH  NAF   180.00   0.0  0
 AQB  CONST_49  NBE   CBJ  CAN  CAL   180.00   0.0  0
 AQB  CONST_50  NBE   CBJ  CAO  CAM   180.00   0.0  0
 AQB  CONST_51  NBC   CBI  CAL  CAN   180.00   0.0  0
 AQB  CONST_52  NBC   CBI  CAM  CAO   180.00   0.0  0
 AQB  CONST_53  NBB   CBK  CAP  CAR   180.00   0.0  0
 AQB  CONST_54  NBE   C6   C5   CAU     0.00   0.0  0
 AQB  CONST_55  NBD   CBN  NBS  NBA   180.00   0.0  0
 AQB  CONST_56  CBM   CAT  CBN  NBD   180.00   0.0  0
 AQB  CONST_57  CBL   NBS  CBN  NBD     0.00   0.0  0
 AQB  CONST_58  CBT   CBM  CAT  CBN   180.00   0.0  0
 AQB  CONST_59  CBT   CBM  NBA  NBS   180.00   0.0  0
 AQB  CONST_60  HAR   CAR  C4   N3      0.00   0.0  0
 AQB  CONST_61  H2    C2   N3   C4    180.00   0.0  0
 AQB  CONST_62  HAU   CAU  C5   C4    180.00   0.0  0
 AQB  CONST_63  HAP   CAP  CAR  C4    180.00   0.0  0
 AQB  CONST_64  HAK   CAK  CAI  CAJ   180.00   0.0  0
 AQB  CONST_65  HAS   CAS  CBH  CAJ   180.00   0.0  0
 AQB  CONST_66  HAJ   CAJ  CAI  CAK   180.00   0.0  0
 AQB  CONST_67  HAM   CAM  CBI  CAL   180.00   0.0  0
 AQB  CONST_68  HAL   CAL  CBI  CAM   180.00   0.0  0
 AQB  CONST_69  HAO   CAO  CBJ  CAN   180.00   0.0  0
 AQB  CONST_70  HAN   CAN  CBJ  CAO   180.00   0.0  0
 AQB  CONST_71  HAT   CAT  CBM  NBA   180.00   0.0  0
 AQB  CONST_72  HAI   CAI  CAJ  CBH   180.00   0.0  0
 AQB  CONST_75  CBF   NBB  CBK  CAP   180.00   0.0  0
 AQB  CONST_76  CBG   NBD  CBN  CAT     0.00   0.0  0
 AQB  CONST_77  CBF   NBB  CBK  CAU     0.00   0.0  0
 AQB  CONST_78  NBS   CBN  NBD  CBG   180.00   0.0  0
 AQB  CONST_82  HNBB  NBB  CBK  CAP     0.00   0.0  0
 AQB  CONST_84  CBK   NBB  CBF  OAG     0.00   0.0  0
 AQB  CONST_85  CBI   NBC  CBG  OAH     0.00   0.0  0
 AQB  CONST_86  CBN   NBD  CBG  OAH     0.00   0.0  0
 AQB  CONST_87  CBK   NBB  CBF  CAW   180.00   0.0  0
 AQB  CONST_88  CBN   NBD  CBG  NBC   180.00   0.0  0
 AQB  CONST_89  CBI   NBC  CBG  NBD   180.00   0.0  0
 AQB  Var_01    CBJ   NBE  C6   N1      1.91  30.0  2
 AQB  Var_02    CAN   CBJ  NBE  C6     30.33  30.0  2
 AQB  Var_03    CAT   CBM  CBT  CAC    74.34  30.0  2
 AQB  Var_04    HAC   CAC  CBT  CBM   -59.16  30.0  3
 AQB  Var_05    HAD   CAD  CBT  CBM  -179.87  30.0  3
 AQB  Var_06    HAE   CAE  CBT  CBM   -60.11  30.0  3
 AQB  Var_07    CAV   CAX  NBR  CAA   165.13  30.0  2
 AQB  Var_08    CAV   CAW  CBF  OAG   -35.86  30.0  2
 AQB  Var_09    NBR   CAX  CAV  CAW  -176.73  30.0  3
 AQB  Var_10    CBF   CAW  CAV  CAX   176.45  30.0  3
 AQB  Var_11    HAB   CAB  NBR  CAA    62.89  30.0  3
 AQB  Var_12    HAA   CAA  NBR  CAB    57.48  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
 AQB  plan-1  CAT   0.020
 AQB  plan-1  NBA   0.020
 AQB  plan-1  NBD   0.020
 AQB  plan-1  CBL   0.020
 AQB  plan-1  CBM   0.020
 AQB  plan-1  CBN   0.020
 AQB  plan-1  NBS   0.020
 AQB  plan-1  HAT   0.020
 AQB  plan-1  CBT   0.020
 AQB  plan-2  CBH   0.020
 AQB  plan-2  HNAF  0.020
 AQB  plan-2  HNAA  0.020
 AQB  plan-2  NAF   0.020
 AQB  plan-3  CAI   0.020
 AQB  plan-3  CAJ   0.020
 AQB  plan-3  CAK   0.020
 AQB  plan-3  CAS   0.020
 AQB  plan-3  CBH   0.020
 AQB  plan-3  CBL   0.020
 AQB  plan-3  NBS   0.020
 AQB  plan-3  HAI   0.020
 AQB  plan-3  HAJ   0.020
 AQB  plan-3  HAK   0.020
 AQB  plan-3  HAS   0.020
 AQB  plan-3  NAF   0.020
 AQB  plan-4  CAL   0.020
 AQB  plan-4  CAM   0.020
 AQB  plan-4  CAN   0.020
 AQB  plan-4  CAO   0.020
 AQB  plan-4  NBE   0.020
 AQB  plan-4  CBI   0.020
 AQB  plan-4  CBJ   0.020
 AQB  plan-4  HAL   0.020
 AQB  plan-4  HAM   0.020
 AQB  plan-4  HAN   0.020
 AQB  plan-4  HAO   0.020
 AQB  plan-4  NBC   0.020
 AQB  plan-5  N1    0.020
 AQB  plan-5  C2    0.020
 AQB  plan-5  N3    0.020
 AQB  plan-5  C4    0.020
 AQB  plan-5  C5    0.020
 AQB  plan-5  C6    0.020
 AQB  plan-5  CAP   0.020
 AQB  plan-5  CAR   0.020
 AQB  plan-5  CAU   0.020
 AQB  plan-5  NBE   0.020
 AQB  plan-5  CBK   0.020
 AQB  plan-5  H2    0.020
 AQB  plan-5  HAP   0.020
 AQB  plan-5  HAR   0.020
 AQB  plan-5  HAU   0.020
 AQB  plan-5  NBB   0.020
 AQB  plan-6  OAH   0.020
 AQB  plan-6  NBD   0.020
 AQB  plan-6  CBG   0.020
 AQB  plan-6  CBI   0.020
 AQB  plan-6  CBN   0.020
 AQB  plan-6  HNBC  0.020
 AQB  plan-6  HNBD  0.020
 AQB  plan-6  NBC   0.020
 AQB  plan-7  OAG   0.020
 AQB  plan-7  CAW   0.020
 AQB  plan-7  CBK   0.020
 AQB  plan-7  HNBB  0.020
 AQB  plan-7  NBB   0.020
 AQB  plan-7  CBF   0.020

