# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 05:38:04 2020
#   Inital geometry file: a 219 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)-3-(4-methylpiperazin-1-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2
#
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
 AQM  AQM  N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide  ligand  92  49  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AQM
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
 AQM  N1    N  N     0  -0.471   -1.7646   4.1025  -1.6873
 AQM  C2    C  CR16  0   0.040   -2.3494   5.2408  -2.0867
 AQM  N3    N  N     0  -0.454   -3.6221   5.4969  -2.1573
 AQM  C4    C  CR66  0   0.219   -4.4511   4.4939  -1.7636
 AQM  C5    C  CR66  0   0.014   -3.9736   3.2513  -1.3074
 AQM  C6    C  CR6   0   0.521   -2.5392   3.1098  -1.3105
 AQM  CAB   C  CH3   0  -0.630    8.5790   0.8114   4.5576
 AQM  CAC   C  CH3   0  -0.639    8.9814   2.7789   3.0694
 AQM  CAD   C  CH3   0  -0.636   10.5625   0.8481   3.0391
 AQM  OAF   O  O     0  -0.465   -5.9681  -0.2163   0.1660
 AQM  CAH   C  CR16  0  -0.242    6.9952  -3.9137  -1.2046
 AQM  CAI   C  CR16  0  -0.325    8.1286  -4.0068  -1.9901
 AQM  CAJ   C  CR16  0  -0.353    6.8165  -2.8606  -0.3157
 AQM  CAK   C  CR16  0  -0.285    1.7152   2.0264  -0.5348
 AQM  CAL   C  CR16  0  -0.310    0.9914  -0.2026  -1.0272
 AQM  CAM   C  CR16  0  -0.287    0.4027   2.4685  -0.5887
 AQM  CAN   C  CR16  0  -0.341   -0.3157   0.2404  -1.1058
 AQM  CAO   C  CR16  0  -0.335   -6.7041   3.7180  -1.4055
 AQM  CAQ   C  CR16  0  -0.298   -5.8446   4.6985  -1.8073
 AQM  CAR   C  CR16  0  -0.358    8.9481  -1.9577  -1.0295
 AQM  CAS   C  CR15  0  -0.554    6.9372   0.9600   1.7422
 AQM  CAT   C  CR16  0  -0.412   -4.8669   2.2485  -0.8856
 AQM  CAU   C  CH2   0  -0.623   -8.3613  -0.3362   0.3768
 AQM  CAV   C  CH2   0  -0.242   -8.2423  -1.8414   0.5622
 AQM  CAW   C  CH2   0  -0.324  -10.5003  -4.3795   2.1314
 AQM  CAX   C  CH2   0  -0.320  -11.8042  -3.0382   0.6780
 AQM  CAY   C  CH2   0  -0.292   -9.2258  -3.7837   1.5459
 AQM  CAZ   C  CH2   0  -0.302  -10.5376  -2.4294   0.0862
 AQM  NBC   N  N     0  -0.316    8.6758  -0.4396   1.4422
 AQM  NBG   N  NH1   0  -0.774   -1.9841   1.9381  -0.9299
 AQM  CBI   C  C     0   0.729    4.2862   0.5351   0.1827
 AQM  CBJ   C  CR6   0   0.324    9.1319  -3.0297  -1.9085
 AQM  CBK   C  CR6   0   0.341    2.0257   0.6865  -0.7501
 AQM  CBL   C  CR6   0   0.355   -0.6304   1.5808  -0.8856
 AQM  CBM   C  CR6   0   0.404   -6.2270   2.4738  -0.9308
 AQM  CBN   C  CR6   0   0.307    7.8038  -1.8835  -0.2492
 AQM  CBO   C  CR5   0   0.355    8.2517   0.6034   2.1192
 AQM  CBP   C  CR5   0   0.653    6.5948   0.0428   0.7757
 AQM  NBT   N  NT    0  -0.402  -11.6230  -4.3764   1.2102
 AQM  NBU   N  NT    0  -0.424   -9.4665  -2.4294   1.0712
 AQM  NBV   N  NR5   0  -0.461    7.6572  -0.7921   0.6355
 AQM  H2    H  HCR6  0   0.250   -1.6682   6.0296  -2.3896
 AQM  HAA   H  HCH3  0   0.231  -11.4867  -6.3840   0.6694
 AQM  HAAA  H  HCH3  0   0.231  -12.4501  -5.3854  -0.4147
 AQM  HAAB  H  HCH3  0   0.198  -10.6889  -5.3245  -0.4924
 AQM  HAB   H  HCH3  0   0.229    7.5299   1.0791   4.6939
 AQM  HABA  H  HCH3  0   0.228    8.6690  -0.2692   4.6809
 AQM  HABB  H  HCH3  0   0.226    9.1519   1.2903   5.3546
 AQM  HAC   H  HCH3  0   0.229    9.5969   3.2596   3.8322
 AQM  HACA  H  HCH3  0   0.229    9.3177   3.1335   2.0936
 AQM  HACB  H  HCH3  0   0.227    7.9554   3.1210   3.2157
 AQM  HAD   H  HCH3  0   0.227   10.6935  -0.2293   3.1371
 AQM  HADA  H  HCH3  0   0.225   10.9692   1.1470   2.0715
 AQM  HADB  H  HCH3  0   0.225   11.1579   1.3292   3.8172
 AQM  HNAE  H  HNH2  0   0.384   10.4742  -3.9978  -3.0841
 AQM  HNAA  H  HNH2  0   0.384   11.0490  -2.5778  -2.4105
 AQM  HAH   H  HCR6  0   0.262    6.2393  -4.6850  -1.2721
 AQM  HAI   H  HCR6  0   0.262    8.2491  -4.8409  -2.6705
 AQM  HAJ   H  HCR6  0   0.279    5.9476  -2.8262   0.3276
 AQM  HAK   H  HCR6  0   0.268    2.4955   2.7454  -0.3322
 AQM  HAL   H  HCR6  0   0.273    1.2070  -1.2510  -1.1924
 AQM  HAM   H  HCR6  0   0.275    0.1961   3.5115  -0.4109
 AQM  HAN   H  HCR6  0   0.273   -1.1017  -0.4699  -1.3332
 AQM  HAO   H  HCR6  0   0.284   -7.7722   3.8962  -1.4455
 AQM  HAQ   H  HCR6  0   0.270   -6.2207   5.6480  -2.1644
 AQM  HAR   H  HCR6  0   0.269    9.6982  -1.1807  -0.9534
 AQM  HAS   H  HCR5  0   0.268    6.3423   1.7751   2.1107
 AQM  HAT   H  HCR6  0   0.280   -4.5088   1.3026  -0.5131
 AQM  HAU   H  HCH2  0   0.271   -9.1175  -0.0866  -0.3707
 AQM  HAUA  H  HCH2  0   0.285   -8.6987   0.1183   1.3147
 AQM  HAV   H  HCH2  0   0.199   -7.9307  -2.3131  -0.3849
 AQM  HAVA  H  HCH2  0   0.238   -7.4511  -2.0437   1.2862
 AQM  HAW   H  HCH2  0   0.236  -10.3096  -5.4012   2.4675
 AQM  HAWA  H  HCH2  0   0.227  -10.7811  -3.7978   3.0162
 AQM  HAX   H  HCH2  0   0.227  -12.1498  -2.3902   1.4909
 AQM  HAXA  H  HCH2  0   0.236  -12.5920  -3.0518  -0.0785
 AQM  HAY   H  HCH2  0   0.237   -8.4580  -3.7559   2.3234
 AQM  HAYA  H  HCH2  0   0.192   -8.8358  -4.4298   0.7402
 AQM  HAZ   H  HCH2  0   0.193  -10.2369  -2.9714  -0.8279
 AQM  HAZA  H  HCH2  0   0.241  -10.7660  -1.4062  -0.2183
 AQM  HNBD  H  HNH1  0   0.421   -8.1509   1.8812  -0.6383
 AQM  HNBE  H  HNH1  0   0.410    3.5166  -0.5874  -1.3467
 AQM  HNBG  H  HNH1  0   0.426   -2.6155   1.1644  -0.8038
 AQM  HNBF  H  HNH1  0   0.418    5.5839  -0.6945  -0.8400
 AQM  NBD   N  NH1   0  -0.757   -7.2006   1.5582  -0.5367
 AQM  NBE   N  NH1   0  -0.788    3.3439   0.2066  -0.7488
 AQM  CBH   C  C     0   0.571   -7.0503   0.3140  -0.0061
 AQM  CAA   C  CH3   0  -0.527  -11.5432  -5.4041   0.1920
 AQM  OAG   O  O     0  -0.486    4.1003   1.3140   1.0967
 AQM  NBF   N  NH1   0  -0.793    5.4820  -0.1072  -0.0248
 AQM  CBW   C  CT    0  -0.186    9.0966   1.2557   3.1827
 AQM  NAE   N  NH2   0  -0.861   10.2385  -3.0894  -2.7191

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
 AQM  N1   C2    aromatic  1.341  0.020  1.341
 AQM  N1   C6    aromatic  1.314  0.020  1.314
 AQM  C2   N3    aromatic  1.300  0.020  1.300
 AQM  N3   C4    aromatic  1.360  0.020  1.360
 AQM  C4   C5    aromatic  1.407  0.020  1.407
 AQM  C4   CAQ   aromatic  1.409  0.020  1.409
 AQM  C5   C6    aromatic  1.441  0.020  1.441
 AQM  C5   CAT   aromatic  1.408  0.020  1.408
 AQM  C6   NBG   single    1.351  0.020  1.351
 AQM  CAA  NBT   single    1.449  0.020  1.449
 AQM  CAB  CBW   single    1.535  0.020  1.535
 AQM  CAC  CBW   single    1.532  0.020  1.532
 AQM  CAD  CBW   single    1.528  0.020  1.528
 AQM  NAE  CBJ   single    1.373  0.020  1.373
 AQM  OAF  CBH   double    1.217  0.020  1.217
 AQM  OAG  CBI   double    1.215  0.020  1.215
 AQM  CAH  CAI   aromatic  1.382  0.020  1.382
 AQM  CAH  CAJ   aromatic  1.390  0.020  1.390
 AQM  CAI  CBJ   aromatic  1.403  0.020  1.403
 AQM  CAJ  CBN   aromatic  1.391  0.020  1.391
 AQM  CAK  CAM   aromatic  1.386  0.020  1.386
 AQM  CAK  CBK   aromatic  1.392  0.020  1.392
 AQM  CAL  CAN   aromatic  1.382  0.020  1.382
 AQM  CAL  CBK   aromatic  1.392  0.020  1.392
 AQM  CAM  CBL   aromatic  1.394  0.020  1.394
 AQM  CAN  CBL   aromatic  1.394  0.020  1.394
 AQM  CAO  CAQ   aromatic  1.364  0.020  1.364
 AQM  CAO  CBM   aromatic  1.415  0.020  1.415
 AQM  CAR  CBJ   aromatic  1.398  0.020  1.398
 AQM  CAR  CBN   aromatic  1.387  0.020  1.387
 AQM  CAS  CBO   aromatic  1.413  0.020  1.413
 AQM  CAS  CBP   aromatic  1.376  0.020  1.376
 AQM  CAT  CBM   aromatic  1.379  0.020  1.379
 AQM  CAU  CAV   single    1.521  0.020  1.521
 AQM  CAU  CBH   single    1.513  0.020  1.513
 AQM  CAV  NBU   single    1.450  0.020  1.450
 AQM  CAW  CAY   single    1.524  0.020  1.524
 AQM  CAW  NBT   single    1.452  0.020  1.452
 AQM  CAX  CAZ   single    1.525  0.020  1.525
 AQM  CAX  NBT   single    1.452  0.020  1.452
 AQM  CAY  NBU   single    1.455  0.020  1.455
 AQM  CAZ  NBU   single    1.455  0.020  1.455
 AQM  NBC  CBO   aromatic  1.314  0.020  1.314
 AQM  NBC  NBV   aromatic  1.346  0.020  1.346
 AQM  NBD  CBH   single    1.361  0.020  1.361
 AQM  NBD  CBM   single    1.393  0.020  1.393
 AQM  NBE  CBI   single    1.365  0.020  1.365
 AQM  NBE  CBK   single    1.403  0.020  1.403
 AQM  NBF  CBI   single    1.373  0.020  1.373
 AQM  NBF  CBP   single    1.379  0.020  1.379
 AQM  NBG  CBL   single    1.401  0.020  1.401
 AQM  CBN  NBV   single    1.413  0.020  1.413
 AQM  CBO  CBW   single    1.507  0.020  1.507
 AQM  CBP  NBV   aromatic  1.358  0.020  1.358
 AQM  C2   H2    single    0.930  0.020  1.080
 AQM  CAA  HAA   single    0.970  0.020  1.090
 AQM  CAA  HAAA  single    0.970  0.020  1.090
 AQM  CAA  HAAB  single    0.970  0.020  1.090
 AQM  CAB  HAB   single    0.970  0.020  1.090
 AQM  CAB  HABA  single    0.970  0.020  1.090
 AQM  CAB  HABB  single    0.970  0.020  1.090
 AQM  CAC  HAC   single    0.970  0.020  1.090
 AQM  CAC  HACA  single    0.970  0.020  1.090
 AQM  CAC  HACB  single    0.970  0.020  1.090
 AQM  CAD  HAD   single    0.970  0.020  1.090
 AQM  CAD  HADA  single    0.970  0.020  1.090
 AQM  CAD  HADB  single    0.970  0.020  1.090
 AQM  NAE  HNAE  single    0.890  0.020  1.040
 AQM  NAE  HNAA  single    0.890  0.020  1.040
 AQM  CAH  HAH   single    0.930  0.020  1.080
 AQM  CAI  HAI   single    0.930  0.020  1.080
 AQM  CAJ  HAJ   single    0.930  0.020  1.080
 AQM  CAK  HAK   single    0.930  0.020  1.080
 AQM  CAL  HAL   single    0.930  0.020  1.080
 AQM  CAM  HAM   single    0.930  0.020  1.080
 AQM  CAN  HAN   single    0.930  0.020  1.080
 AQM  CAO  HAO   single    0.930  0.020  1.080
 AQM  CAQ  HAQ   single    0.930  0.020  1.080
 AQM  CAR  HAR   single    0.930  0.020  1.080
 AQM  CAS  HAS   single    0.930  0.020  1.080
 AQM  CAT  HAT   single    0.930  0.020  1.080
 AQM  CAU  HAU   single    0.970  0.020  1.090
 AQM  CAU  HAUA  single    0.970  0.020  1.090
 AQM  CAV  HAV   single    0.970  0.020  1.090
 AQM  CAV  HAVA  single    0.970  0.020  1.090
 AQM  CAW  HAW   single    0.970  0.020  1.090
 AQM  CAW  HAWA  single    0.970  0.020  1.090
 AQM  CAX  HAX   single    0.970  0.020  1.090
 AQM  CAX  HAXA  single    0.970  0.020  1.090
 AQM  CAY  HAY   single    0.970  0.020  1.090
 AQM  CAY  HAYA  single    0.970  0.020  1.090
 AQM  CAZ  HAZ   single    0.970  0.020  1.090
 AQM  CAZ  HAZA  single    0.970  0.020  1.090
 AQM  NBD  HNBD  single    0.860  0.020  1.020
 AQM  NBE  HNBE  single    0.860  0.020  1.020
 AQM  NBG  HNBG  single    0.860  0.020  1.020
 AQM  NBF  HNBF  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
 AQM  C6    N1   C2    118.01  3.000
 AQM  H2    C2   N3    117.13  3.000
 AQM  H2    C2   N1    115.25  3.000
 AQM  N3    C2   N1    127.62  3.000
 AQM  C4    N3   C2    115.84  3.000
 AQM  CAQ   C4   C5    118.28  3.000
 AQM  CAQ   C4   N3    119.13  3.000
 AQM  C5    C4   N3    122.58  3.000
 AQM  CAT   C5   C6    124.21  3.000
 AQM  CAT   C5   C4    120.72  3.000
 AQM  C6    C5   C4    115.07  3.000
 AQM  NBG   C6   C5    119.56  3.000
 AQM  NBG   C6   N1    119.57  3.000
 AQM  C5    C6   N1    120.86  3.000
 AQM  HABB  CAB  HABA  107.97  3.000
 AQM  HABB  CAB  HAB   107.80  3.000
 AQM  HABA  CAB  HAB   107.94  3.000
 AQM  HABB  CAB  CBW   110.48  3.000
 AQM  HABA  CAB  CBW   111.10  3.000
 AQM  HAB   CAB  CBW   111.41  3.000
 AQM  HACB  CAC  HACA  107.92  3.000
 AQM  HACB  CAC  HAC   107.36  3.000
 AQM  HACA  CAC  HAC   107.93  3.000
 AQM  HACB  CAC  CBW   111.87  3.000
 AQM  HACA  CAC  CBW   111.47  3.000
 AQM  HAC   CAC  CBW   110.11  3.000
 AQM  HADB  CAD  HADA  107.94  3.000
 AQM  HADB  CAD  HAD   107.82  3.000
 AQM  HADA  CAD  HAD   107.80  3.000
 AQM  HADB  CAD  CBW   109.80  3.000
 AQM  HADA  CAD  CBW   111.58  3.000
 AQM  HAD   CAD  CBW   111.74  3.000
 AQM  HAH   CAH  CAJ   119.36  3.000
 AQM  HAH   CAH  CAI   119.30  3.000
 AQM  CAJ   CAH  CAI   121.33  3.000
 AQM  HAI   CAI  CBJ   119.56  3.000
 AQM  HAI   CAI  CAH   120.01  3.000
 AQM  CBJ   CAI  CAH   120.44  3.000
 AQM  HAJ   CAJ  CBN   121.30  3.000
 AQM  HAJ   CAJ  CAH   120.52  3.000
 AQM  CBN   CAJ  CAH   118.15  3.000
 AQM  HAK   CAK  CBK   120.56  3.000
 AQM  HAK   CAK  CAM   118.63  3.000
 AQM  CBK   CAK  CAM   120.81  3.000
 AQM  HAL   CAL  CBK   120.05  3.000
 AQM  HAL   CAL  CAN   119.33  3.000
 AQM  CBK   CAL  CAN   120.62  3.000
 AQM  HAM   CAM  CBL   120.61  3.000
 AQM  HAM   CAM  CAK   118.93  3.000
 AQM  CBL   CAM  CAK   120.46  3.000
 AQM  HAN   CAN  CBL   119.97  3.000
 AQM  HAN   CAN  CAL   119.20  3.000
 AQM  CBL   CAN  CAL   120.83  3.000
 AQM  HAO   CAO  CBM   119.31  3.000
 AQM  HAO   CAO  CAQ   119.46  3.000
 AQM  CBM   CAO  CAQ   121.23  3.000
 AQM  HAQ   CAQ  CAO   120.59  3.000
 AQM  HAQ   CAQ  C4    118.78  3.000
 AQM  CAO   CAQ  C4    120.63  3.000
 AQM  HAR   CAR  CBN   119.59  3.000
 AQM  HAR   CAR  CBJ   120.22  3.000
 AQM  CBN   CAR  CBJ   120.19  3.000
 AQM  HAS   CAS  CBP   127.52  3.000
 AQM  HAS   CAS  CBO   127.95  3.000
 AQM  CBP   CAS  CBO   104.52  3.000
 AQM  HAT   CAT  CBM   118.83  3.000
 AQM  HAT   CAT  C5    121.19  3.000
 AQM  CBM   CAT  C5    119.97  3.000
 AQM  HAUA  CAU  HAU   106.13  3.000
 AQM  HAUA  CAU  CBH   107.78  3.000
 AQM  HAU   CAU  CBH   109.18  3.000
 AQM  HAUA  CAU  CAV   109.28  3.000
 AQM  HAU   CAU  CAV   111.33  3.000
 AQM  CBH   CAU  CAV   112.86  3.000
 AQM  HAVA  CAV  HAV   106.59  3.000
 AQM  HAVA  CAV  NBU   107.70  3.000
 AQM  HAV   CAV  NBU   111.49  3.000
 AQM  HAVA  CAV  CAU   108.72  3.000
 AQM  HAV   CAV  CAU   109.91  3.000
 AQM  NBU   CAV  CAU   112.21  3.000
 AQM  HAWA  CAW  HAW   107.03  3.000
 AQM  HAWA  CAW  NBT   108.24  3.000
 AQM  HAW   CAW  NBT   109.40  3.000
 AQM  HAWA  CAW  CAY   108.49  3.000
 AQM  HAW   CAW  CAY   109.75  3.000
 AQM  NBT   CAW  CAY   113.71  3.000
 AQM  HAXA  CAX  HAX   107.09  3.000
 AQM  HAXA  CAX  NBT   109.42  3.000
 AQM  HAX   CAX  NBT   108.21  3.000
 AQM  HAXA  CAX  CAZ   109.59  3.000
 AQM  HAX   CAX  CAZ   108.29  3.000
 AQM  NBT   CAX  CAZ   113.99  3.000
 AQM  HAYA  CAY  HAY   106.61  3.000
 AQM  HAYA  CAY  NBU   111.41  3.000
 AQM  HAY   CAY  NBU   108.94  3.000
 AQM  HAYA  CAY  CAW   110.31  3.000
 AQM  HAY   CAY  CAW   108.92  3.000
 AQM  NBU   CAY  CAW   110.54  3.000
 AQM  HAZA  CAZ  HAZ   106.62  3.000
 AQM  HAZA  CAZ  NBU   110.05  3.000
 AQM  HAZ   CAZ  NBU   111.09  3.000
 AQM  HAZA  CAZ  CAX   107.98  3.000
 AQM  HAZ   CAZ  CAX   110.58  3.000
 AQM  NBU   CAZ  CAX   110.41  3.000
 AQM  NBV   NBC  CBO   105.81  3.000
 AQM  HNBG  NBG  CBL   113.96  3.000
 AQM  HNBG  NBG  C6    116.37  3.000
 AQM  CBL   NBG  C6    128.84  3.000
 AQM  NBF   CBI  NBE   112.67  3.000
 AQM  NBF   CBI  OAG   123.13  3.000
 AQM  NBE   CBI  OAG   124.19  3.000
 AQM  CAR   CBJ  CAI   118.46  3.000
 AQM  CAR   CBJ  NAE   120.68  3.000
 AQM  CAI   CBJ  NAE   120.78  3.000
 AQM  NBE   CBK  CAL   118.69  3.000
 AQM  NBE   CBK  CAK   122.60  3.000
 AQM  CAL   CBK  CAK   118.67  3.000
 AQM  NBG   CBL  CAN   117.28  3.000
 AQM  NBG   CBL  CAM   124.09  3.000
 AQM  CAN   CBL  CAM   118.59  3.000
 AQM  NBD   CBM  CAT   124.91  3.000
 AQM  NBD   CBM  CAO   115.93  3.000
 AQM  CAT   CBM  CAO   119.16  3.000
 AQM  NBV   CBN  CAR   118.64  3.000
 AQM  NBV   CBN  CAJ   119.94  3.000
 AQM  CAR   CBN  CAJ   121.42  3.000
 AQM  CBW   CBO  NBC   121.76  3.000
 AQM  CBW   CBO  CAS   126.91  3.000
 AQM  NBC   CBO  CAS   111.29  3.000
 AQM  NBV   CBP  NBF   120.29  3.000
 AQM  NBV   CBP  CAS   106.72  3.000
 AQM  NBF   CBP  CAS   132.93  3.000
 AQM  CAX   NBT  CAW   109.33  3.000
 AQM  CAX   NBT  CAA   113.78  3.000
 AQM  CAW   NBT  CAA   113.68  3.000
 AQM  CAZ   NBU  CAY   110.04  3.000
 AQM  CAZ   NBU  CAV   112.57  3.000
 AQM  CAY   NBU  CAV   110.62  3.000
 AQM  CBP   NBV  CBN   128.37  3.000
 AQM  CBP   NBV  NBC   111.65  3.000
 AQM  CBN   NBV  NBC   119.94  3.000
 AQM  HNBD  NBD  CBM   114.79  3.000
 AQM  HNBD  NBD  CBH   115.85  3.000
 AQM  CBM   NBD  CBH   129.34  3.000
 AQM  HNBE  NBE  CBK   115.44  3.000
 AQM  HNBE  NBE  CBI   118.40  3.000
 AQM  CBK   NBE  CBI   124.54  3.000
 AQM  NBD   CBH  CAU   113.33  3.000
 AQM  NBD   CBH  OAF   123.47  3.000
 AQM  CAU   CBH  OAF   123.19  3.000
 AQM  HAAB  CAA  HAAA  107.40  3.000
 AQM  HAAB  CAA  HAA   107.31  3.000
 AQM  HAAA  CAA  HAA   107.55  3.000
 AQM  HAAB  CAA  NBT   115.45  3.000
 AQM  HAAA  CAA  NBT   109.43  3.000
 AQM  HAA   CAA  NBT   109.41  3.000
 AQM  HNBF  NBF  CBP   116.77  3.000
 AQM  HNBF  NBF  CBI   118.80  3.000
 AQM  CBP   NBF  CBI   124.35  3.000
 AQM  CBO   CBW  CAD   110.86  3.000
 AQM  CBO   CBW  CAC   109.64  3.000
 AQM  CAD   CBW  CAC   109.29  3.000
 AQM  CBO   CBW  CAB   108.53  3.000
 AQM  CAD   CBW  CAB   109.30  3.000
 AQM  CAC   CBW  CAB   109.19  3.000
 AQM  HNAA  NAE  HNAE  112.40  3.000
 AQM  HNAA  NAE  CBJ   116.47  3.000
 AQM  HNAE  NAE  CBJ   116.22  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
 AQM  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 AQM  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 AQM  CONST_03  CAT   C5   C6   N1    180.00   0.0  0
 AQM  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 AQM  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 AQM  CONST_06  CAQ   C4   N3   C2    180.00   0.0  0
 AQM  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 AQM  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 AQM  CONST_09  CAT   C5   C4   N3    180.00   0.0  0
 AQM  CONST_10  CAO   CAQ  C4   N3    180.00   0.0  0
 AQM  CONST_11  CBM   CAT  C5   C4      0.00   0.0  0
 AQM  CONST_12  CBM   CAO  CAQ  C4      0.00   0.0  0
 AQM  CONST_13  CAO   CAQ  C4   C5      0.00   0.0  0
 AQM  CONST_14  CAO   CBM  CAT  C5      0.00   0.0  0
 AQM  CONST_15  CAQ   C4   C5   C6    180.00   0.0  0
 AQM  CONST_16  CBM   CAT  C5   C6    180.00   0.0  0
 AQM  CONST_17  CAR   CBJ  CAI  CAH     0.00   0.0  0
 AQM  CONST_18  CAR   CBN  CAJ  CAH     0.00   0.0  0
 AQM  CONST_19  NBV   CBN  CAJ  CAH   180.00   0.0  0
 AQM  CONST_20  CBN   CAJ  CAH  CAI     0.00   0.0  0
 AQM  CONST_21  CBN   CAR  CBJ  CAI     0.00   0.0  0
 AQM  CONST_22  CBJ   CAI  CAH  CAJ     0.00   0.0  0
 AQM  CONST_23  CBJ   CAR  CBN  CAJ     0.00   0.0  0
 AQM  CONST_26  CAN   CBL  CAM  CAK     0.00   0.0  0
 AQM  CONST_27  CAN   CAL  CBK  CAK     0.00   0.0  0
 AQM  CONST_28  CAM   CBL  CAN  CAL     0.00   0.0  0
 AQM  CONST_29  CAM   CAK  CBK  CAL     0.00   0.0  0
 AQM  CONST_30  CAT   C5   C4   CAQ     0.00   0.0  0
 AQM  CONST_31  CAT   CBM  CAO  CAQ     0.00   0.0  0
 AQM  CONST_34  NBV   NBC  CBO  CAS     0.00   0.0  0
 AQM  CONST_35  NBC   NBV  CBP  CAS     0.00   0.0  0
 AQM  CONST_36  CBN   NBV  CBP  CAS   180.00   0.0  0
 AQM  CONST_37  CBP   CAS  CBO  NBC     0.00   0.0  0
 AQM  CONST_38  NBV   CBN  CAR  CBJ   180.00   0.0  0
 AQM  CONST_39  CBL   CAM  CAK  CBK     0.00   0.0  0
 AQM  CONST_40  CBL   CAN  CAL  CBK     0.00   0.0  0
 AQM  CONST_41  CBO   NBC  NBV  CBN   180.00   0.0  0
 AQM  CONST_42  NBV   CBP  CAS  CBO     0.00   0.0  0
 AQM  CONST_43  CBP   NBV  NBC  CBO     0.00   0.0  0
 AQM  CONST_44  NBG   C6   N1   C2    180.00   0.0  0
 AQM  CONST_45  NBG   C6   C5   C4    180.00   0.0  0
 AQM  CONST_46  NBD   CBM  CAT  C5    180.00   0.0  0
 AQM  CONST_47  CAH   CAI  CBJ  NAE   180.00   0.0  0
 AQM  CONST_48  CBN   CAR  CBJ  NAE   180.00   0.0  0
 AQM  CONST_49  NBG   CBL  CAM  CAK   180.00   0.0  0
 AQM  CONST_50  NBG   CBL  CAN  CAL   180.00   0.0  0
 AQM  CONST_51  NBE   CBK  CAK  CAM   180.00   0.0  0
 AQM  CONST_52  NBE   CBK  CAL  CAN   180.00   0.0  0
 AQM  CONST_53  NBD   CBM  CAO  CAQ   180.00   0.0  0
 AQM  CONST_54  NBG   C6   C5   CAT     0.00   0.0  0
 AQM  CONST_55  NBF   CBP  NBV  NBC   180.00   0.0  0
 AQM  CONST_56  CBO   CAS  CBP  NBF   180.00   0.0  0
 AQM  CONST_57  CBN   NBV  CBP  NBF     0.00   0.0  0
 AQM  CONST_58  CBW   CBO  CAS  CBP   180.00   0.0  0
 AQM  CONST_59  CBW   CBO  NBC  NBV   180.00   0.0  0
 AQM  CONST_60  HAQ   CAQ  C4   N3      0.00   0.0  0
 AQM  CONST_61  H2    C2   N3   C4    180.00   0.0  0
 AQM  CONST_62  HAT   CAT  C5   C4    180.00   0.0  0
 AQM  CONST_63  HAO   CAO  CAQ  C4    180.00   0.0  0
 AQM  CONST_64  HAJ   CAJ  CAH  CAI   180.00   0.0  0
 AQM  CONST_65  HAR   CAR  CBJ  CAI   180.00   0.0  0
 AQM  CONST_66  HAI   CAI  CAH  CAJ   180.00   0.0  0
 AQM  CONST_67  HAL   CAL  CBK  CAK   180.00   0.0  0
 AQM  CONST_68  HAK   CAK  CBK  CAL   180.00   0.0  0
 AQM  CONST_69  HAN   CAN  CBL  CAM   180.00   0.0  0
 AQM  CONST_70  HAM   CAM  CBL  CAN   180.00   0.0  0
 AQM  CONST_71  HAS   CAS  CBO  NBC   180.00   0.0  0
 AQM  CONST_72  HAH   CAH  CAI  CBJ   180.00   0.0  0
 AQM  CONST_75  CBH   NBD  CBM  CAO   180.00   0.0  0
 AQM  CONST_76  CBI   NBF  CBP  CAS     0.00   0.0  0
 AQM  CONST_77  CBH   NBD  CBM  CAT     0.00   0.0  0
 AQM  CONST_78  NBV   CBP  NBF  CBI   180.00   0.0  0
 AQM  CONST_82  HNBD  NBD  CBM  CAO     0.00   0.0  0
 AQM  CONST_84  CBM   NBD  CBH  OAF     0.00   0.0  0
 AQM  CONST_85  CBK   NBE  CBI  OAG     0.00   0.0  0
 AQM  CONST_86  CBP   NBF  CBI  OAG     0.00   0.0  0
 AQM  CONST_87  CBM   NBD  CBH  CAU   180.00   0.0  0
 AQM  CONST_88  CBP   NBF  CBI  NBE   180.00   0.0  0
 AQM  CONST_89  CBK   NBE  CBI  NBF   180.00   0.0  0
 AQM  Var_01    CAZ   NBU  CAY  CAW   -57.26  30.0  1
 AQM  Var_02    CAZ   CAX  NBT  CAW    52.08  30.0  1
 AQM  Var_03    CAY   NBU  CAZ  CAX    56.95  30.0  1
 AQM  Var_04    CAY   CAW  NBT  CAX   -52.16  30.0  1
 AQM  Var_05    NBU   CAY  CAW  NBT    56.13  30.0  1
 AQM  Var_06    NBU   CAZ  CAX  NBT   -55.75  30.0  1
 AQM  Var_07    CBL   NBG  C6   N1     -1.01  30.0  2
 AQM  Var_08    CAM   CBL  NBG  C6     33.31  30.0  2
 AQM  Var_09    CAS   CBO  CBW  CAB    75.29  30.0  3
 AQM  Var_10    HAA   CAA  NBT  CAW    58.38  30.0  3
 AQM  Var_11    NBU   CAV  CAU  CBH   173.63  30.0  3
 AQM  Var_12    HAB   CAB  CBW  CBO   -58.53  30.0  3
 AQM  Var_13    HAC   CAC  CBW  CBO  -179.57  30.0  3
 AQM  Var_14    HAD   CAD  CBW  CBO   -60.38  30.0  3
 AQM  Var_15    CAV   CAU  CBH  OAF   -18.72  30.0  1

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
 AQM  plan-1  CAS   0.020
 AQM  plan-1  NBC   0.020
 AQM  plan-1  CBN   0.020
 AQM  plan-1  CBO   0.020
 AQM  plan-1  CBP   0.020
 AQM  plan-1  NBV   0.020
 AQM  plan-1  HAS   0.020
 AQM  plan-1  NBF   0.020
 AQM  plan-1  CBW   0.020
 AQM  plan-2  CBJ   0.020
 AQM  plan-2  HNAE  0.020
 AQM  plan-2  HNAA  0.020
 AQM  plan-2  NAE   0.020
 AQM  plan-3  CAH   0.020
 AQM  plan-3  CAI   0.020
 AQM  plan-3  CAJ   0.020
 AQM  plan-3  CAR   0.020
 AQM  plan-3  CBJ   0.020
 AQM  plan-3  CBN   0.020
 AQM  plan-3  NBV   0.020
 AQM  plan-3  HAH   0.020
 AQM  plan-3  HAI   0.020
 AQM  plan-3  HAJ   0.020
 AQM  plan-3  HAR   0.020
 AQM  plan-3  NAE   0.020
 AQM  plan-4  CAK   0.020
 AQM  plan-4  CAL   0.020
 AQM  plan-4  CAM   0.020
 AQM  plan-4  CAN   0.020
 AQM  plan-4  NBG   0.020
 AQM  plan-4  CBK   0.020
 AQM  plan-4  CBL   0.020
 AQM  plan-4  HAK   0.020
 AQM  plan-4  HAL   0.020
 AQM  plan-4  HAM   0.020
 AQM  plan-4  HAN   0.020
 AQM  plan-4  NBE   0.020
 AQM  plan-5  N1    0.020
 AQM  plan-5  C2    0.020
 AQM  plan-5  N3    0.020
 AQM  plan-5  C4    0.020
 AQM  plan-5  C5    0.020
 AQM  plan-5  C6    0.020
 AQM  plan-5  CAO   0.020
 AQM  plan-5  CAQ   0.020
 AQM  plan-5  CAT   0.020
 AQM  plan-5  NBG   0.020
 AQM  plan-5  CBM   0.020
 AQM  plan-5  H2    0.020
 AQM  plan-5  HAO   0.020
 AQM  plan-5  HAQ   0.020
 AQM  plan-5  HAT   0.020
 AQM  plan-5  NBD   0.020
 AQM  plan-6  OAF   0.020
 AQM  plan-6  CAU   0.020
 AQM  plan-6  CBM   0.020
 AQM  plan-6  HNBD  0.020
 AQM  plan-6  NBD   0.020
 AQM  plan-6  CBH   0.020
 AQM  plan-7  CBI   0.020
 AQM  plan-7  CBK   0.020
 AQM  plan-7  CBP   0.020
 AQM  plan-7  HNBE  0.020
 AQM  plan-7  HNBF  0.020
 AQM  plan-7  NBE   0.020
 AQM  plan-7  OAG   0.020
 AQM  plan-7  NBF   0.020

