# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 23:51:43 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5
#
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
 AQU  AQU  1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea  ligand  65  37  .  2016-12-10  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AQU
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
 AQU  N1    N  N     0  -0.467  -10.8689  35.7427   -7.6008
 AQU  C2    C  CR16  0   0.040  -12.1677  35.5949   -7.8950
 AQU  N3    N  N     0  -0.454  -13.1802  36.2380   -7.3922
 AQU  C4    C  CR66  0   0.241  -12.8796  37.1903   -6.4677
 AQU  C5    C  CR66  0  -0.022  -11.5515  37.4599   -6.0745
 AQU  C6    C  CR6   0   0.518  -10.5422  36.6446   -6.7002
 AQU  CAA   C  CH3   0  -0.637    0.0733  27.5590   -7.1192
 AQU  CAB   C  CH3   0  -0.630   -1.4923  28.2419   -5.2943
 AQU  CAC   C  CH3   0  -0.635   -2.3794  27.1959   -7.3857
 AQU  OAE   O  O     0  -0.481   -4.4183  32.5733   -6.6120
 AQU  CAF   C  CR16  0  -0.243  -13.6631  38.9109   -4.9691
 AQU  CAG   C  CR16  0  -0.251  -12.3396  39.1892   -4.5891
 AQU  CAH   C  CR16  0  -0.246    1.4688  32.7618  -10.7033
 AQU  CAJ   C  CR16  0  -0.327    1.4864  34.0885  -10.3088
 AQU  CAK   C  CR16  0  -0.314    0.6458  31.8333  -10.0821
 AQU  CAL   C  CR16  0  -0.282   -6.0077  35.0383   -6.4268
 AQU  CAM   C  CR16  0  -0.324   -6.8568  35.1398   -8.6654
 AQU  CAN   C  CR16  0  -0.324   -7.1447  35.6925   -5.9833
 AQU  CAO   C  CR16  0  -0.271   -7.9786  35.8201   -8.2254
 AQU  CAP   C  CR16  0  -0.306  -13.9299  37.9330   -5.8915
 AQU  CAQ   C  CR16  0  -0.306  -11.3013  38.4773   -5.1341
 AQU  CAR   C  CR16  0  -0.379   -0.1377  33.5865   -8.6068
 AQU  CAS   C  CR15  0  -0.539   -2.6577  30.2778   -7.4226
 AQU  NAV   N  N     0  -0.318   -0.4874  30.1427   -7.9966
 AQU  NAX   N  NH1   0  -0.789   -3.0411  32.5525   -8.4243
 AQU  NAY   N  NH1   0  -0.767   -9.2445  36.7942   -6.3581
 AQU  CAZ   C  C     0   0.712   -4.0962  33.0358   -7.6882
 AQU  CBA   C  CR6   0   0.329    0.6737  34.5251   -9.2549
 AQU  CBB   C  CR6   0   0.350   -5.8613  34.7344   -7.7782
 AQU  CBC   C  CR6   0   0.337   -8.1439  36.0864   -6.8690
 AQU  CBD   C  CR6   0   0.318   -0.1547  32.2656   -9.0316
 AQU  CBE   C  CR5   0   0.350   -1.4776  29.5031   -7.4139
 AQU  CBF   C  CR5   0   0.638   -2.3033  31.4447   -8.0536
 AQU  NBJ   N  NR5   0  -0.449   -0.9855  31.3353   -8.3677
 AQU  H2    H  HCR6  0   0.248  -12.3880  34.8369   -8.6406
 AQU  HAA   H  HCH3  0   0.224    0.2423  27.4671   -8.1928
 AQU  HAAA  H  HCH3  0   0.225    0.8703  28.1781   -6.7064
 AQU  HAAB  H  HCH3  0   0.226    0.1642  26.5635   -6.6811
 AQU  HAB   H  HCH3  0   0.228   -2.4732  28.6463   -5.0396
 AQU  HABA  H  HCH3  0   0.226   -1.4031  27.2592   -4.8267
 AQU  HABB  H  HCH3  0   0.227   -0.7358  28.8932   -4.8530
 AQU  HAC   H  HCH3  0   0.229   -3.3874  27.5559   -7.1741
 AQU  HACA  H  HCH3  0   0.227   -2.2784  27.0945   -8.4676
 AQU  HACB  H  HCH3  0   0.227   -2.2851  26.2013   -6.9455
 AQU  HNAD  H  HNH2  0   0.382    0.3157  36.0436   -7.9525
 AQU  HNAA  H  HNH2  0   0.382    1.4580  36.3927   -9.1234
 AQU  HAF   H  HCR6  0   0.267  -14.4754  39.4775   -4.5327
 AQU  HAG   H  HCR6  0   0.268  -12.1385  39.9701   -3.8683
 AQU  HAH   H  HCR6  0   0.257    2.1059  32.4450  -11.5191
 AQU  HAJ   H  HCR6  0   0.259    2.1343  34.7948  -10.8141
 AQU  HAK   H  HCR6  0   0.259    0.6254  30.8009  -10.4016
 AQU  HAL   H  HCR6  0   0.268   -5.2441  34.7745   -5.7112
 AQU  HAM   H  HCR6  0   0.269   -6.7521  34.9266   -9.7225
 AQU  HAN   H  HCR6  0   0.269   -7.2492  35.9093   -4.9268
 AQU  HAO   H  HCR6  0   0.269   -8.7194  36.1352   -8.9444
 AQU  HAP   H  HCR6  0   0.262  -14.9442  37.7136   -6.1988
 AQU  HAQ   H  HCR6  0   0.260  -10.2931  38.7246   -4.8275
 AQU  HAR   H  HCR6  0   0.278   -0.7368  33.8962   -7.7588
 AQU  HAS   H  HCR5  0   0.266   -3.6275  30.0117   -7.0402
 AQU  HNAX  H  HNH1  0   0.419   -2.7606  33.0349   -9.2663
 AQU  HNAW  H  HNH1  0   0.412   -4.5274  34.2715   -9.2633
 AQU  HNAY  H  HNH1  0   0.423   -9.0447  37.3576   -5.5476
 AQU  NAW   N  NH1   0  -0.783   -4.7315  34.0847   -8.2926
 AQU  CBK   C  CT    0  -0.186   -1.3091  28.1323   -6.8133
 AQU  NAD   N  NH2   0  -0.861    0.6456  35.8479   -8.8838

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
 AQU  N1   C2    aromatic  1.340  0.020  1.340
 AQU  N1   C6    aromatic  1.316  0.020  1.316
 AQU  C2   N3    aromatic  1.301  0.020  1.301
 AQU  N3   C4    aromatic  1.361  0.020  1.361
 AQU  C4   C5    aromatic  1.411  0.020  1.411
 AQU  C4   CAP   aromatic  1.409  0.020  1.409
 AQU  C5   C6    aromatic  1.440  0.020  1.440
 AQU  C5   CAQ   aromatic  1.408  0.020  1.408
 AQU  C6   NAY   single    1.350  0.020  1.350
 AQU  CAA  CBK   single    1.527  0.020  1.527
 AQU  CAB  CBK   single    1.534  0.020  1.534
 AQU  CAC  CBK   single    1.533  0.020  1.533
 AQU  NAD  CBA   single    1.374  0.020  1.374
 AQU  OAE  CAZ   double    1.215  0.020  1.215
 AQU  CAF  CAG   aromatic  1.405  0.020  1.405
 AQU  CAF  CAP   aromatic  1.371  0.020  1.371
 AQU  CAG  CAQ   aromatic  1.372  0.020  1.372
 AQU  CAH  CAJ   aromatic  1.384  0.020  1.384
 AQU  CAH  CAK   aromatic  1.388  0.020  1.388
 AQU  CAJ  CBA   aromatic  1.401  0.020  1.401
 AQU  CAK  CBD   aromatic  1.390  0.020  1.390
 AQU  CAL  CAN   aromatic  1.385  0.020  1.385
 AQU  CAL  CBB   aromatic  1.393  0.020  1.393
 AQU  CAM  CAO   aromatic  1.384  0.020  1.384
 AQU  CAM  CBB   aromatic  1.394  0.020  1.394
 AQU  CAN  CBC   aromatic  1.392  0.020  1.392
 AQU  CAO  CBC   aromatic  1.392  0.020  1.392
 AQU  CAR  CBA   aromatic  1.400  0.020  1.400
 AQU  CAR  CBD   aromatic  1.388  0.020  1.388
 AQU  CAS  CBE   aromatic  1.412  0.020  1.412
 AQU  CAS  CBF   aromatic  1.373  0.020  1.373
 AQU  NAV  CBE   aromatic  1.315  0.020  1.315
 AQU  NAV  NBJ   aromatic  1.345  0.020  1.345
 AQU  NAW  CAZ   single    1.367  0.020  1.367
 AQU  NAW  CBB   single    1.401  0.020  1.401
 AQU  NAX  CAZ   single    1.374  0.020  1.374
 AQU  NAX  CBF   single    1.382  0.020  1.382
 AQU  NAY  CBC   single    1.405  0.020  1.405
 AQU  CBD  NBJ   single    1.413  0.020  1.413
 AQU  CBE  CBK   single    1.506  0.020  1.506
 AQU  CBF  NBJ   aromatic  1.359  0.020  1.359
 AQU  C2   H2    single    0.930  0.020  1.080
 AQU  CAA  HAA   single    0.970  0.020  1.090
 AQU  CAA  HAAA  single    0.970  0.020  1.090
 AQU  CAA  HAAB  single    0.970  0.020  1.090
 AQU  CAB  HAB   single    0.970  0.020  1.090
 AQU  CAB  HABA  single    0.970  0.020  1.090
 AQU  CAB  HABB  single    0.970  0.020  1.090
 AQU  CAC  HAC   single    0.970  0.020  1.090
 AQU  CAC  HACA  single    0.970  0.020  1.090
 AQU  CAC  HACB  single    0.970  0.020  1.090
 AQU  NAD  HNAD  single    0.890  0.020  1.040
 AQU  NAD  HNAA  single    0.890  0.020  1.040
 AQU  CAF  HAF   single    0.930  0.020  1.080
 AQU  CAG  HAG   single    0.930  0.020  1.080
 AQU  CAH  HAH   single    0.930  0.020  1.080
 AQU  CAJ  HAJ   single    0.930  0.020  1.080
 AQU  CAK  HAK   single    0.930  0.020  1.080
 AQU  CAL  HAL   single    0.930  0.020  1.080
 AQU  CAM  HAM   single    0.930  0.020  1.080
 AQU  CAN  HAN   single    0.930  0.020  1.080
 AQU  CAO  HAO   single    0.930  0.020  1.080
 AQU  CAP  HAP   single    0.930  0.020  1.080
 AQU  CAQ  HAQ   single    0.930  0.020  1.080
 AQU  CAR  HAR   single    0.930  0.020  1.080
 AQU  CAS  HAS   single    0.930  0.020  1.080
 AQU  NAX  HNAX  single    0.860  0.020  1.020
 AQU  NAY  HNAY  single    0.860  0.020  1.020
 AQU  NAW  HNAW  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
 AQU  C6    N1   C2    117.82  3.000
 AQU  H2    C2   N3    116.92  3.000
 AQU  H2    C2   N1    115.12  3.000
 AQU  N3    C2   N1    127.96  3.000
 AQU  C4    N3   C2    115.89  3.000
 AQU  CAP   C4   C5    119.13  3.000
 AQU  CAP   C4   N3    118.81  3.000
 AQU  C5    C4   N3    122.07  3.000
 AQU  CAQ   C5   C6    125.08  3.000
 AQU  CAQ   C5   C4    119.44  3.000
 AQU  C6    C5   C4    115.49  3.000
 AQU  NAY   C6   C5    120.04  3.000
 AQU  NAY   C6   N1    119.21  3.000
 AQU  C5    C6   N1    120.75  3.000
 AQU  HAAB  CAA  HAAA  107.76  3.000
 AQU  HAAB  CAA  HAA   107.78  3.000
 AQU  HAAA  CAA  HAA   107.89  3.000
 AQU  HAAB  CAA  CBK   109.71  3.000
 AQU  HAAA  CAA  CBK   111.88  3.000
 AQU  HAA   CAA  CBK   111.65  3.000
 AQU  HABB  CAB  HABA  107.90  3.000
 AQU  HABB  CAB  HAB   107.91  3.000
 AQU  HABA  CAB  HAB   107.88  3.000
 AQU  HABB  CAB  CBK   111.11  3.000
 AQU  HABA  CAB  CBK   110.49  3.000
 AQU  HAB   CAB  CBK   111.40  3.000
 AQU  HACB  CAC  HACA  107.88  3.000
 AQU  HACB  CAC  HAC   107.58  3.000
 AQU  HACA  CAC  HAC   107.96  3.000
 AQU  HACB  CAC  CBK   110.22  3.000
 AQU  HACA  CAC  CBK   111.24  3.000
 AQU  HAC   CAC  CBK   111.79  3.000
 AQU  HAF   CAF  CAP   119.93  3.000
 AQU  HAF   CAF  CAG   119.62  3.000
 AQU  CAP   CAF  CAG   120.45  3.000
 AQU  HAG   CAG  CAQ   119.91  3.000
 AQU  HAG   CAG  CAF   119.90  3.000
 AQU  CAQ   CAG  CAF   120.18  3.000
 AQU  HAH   CAH  CAK   119.38  3.000
 AQU  HAH   CAH  CAJ   119.20  3.000
 AQU  CAK   CAH  CAJ   121.42  3.000
 AQU  HAJ   CAJ  CBA   119.65  3.000
 AQU  HAJ   CAJ  CAH   119.96  3.000
 AQU  CBA   CAJ  CAH   120.39  3.000
 AQU  HAK   CAK  CBD   120.65  3.000
 AQU  HAK   CAK  CAH   121.20  3.000
 AQU  CBD   CAK  CAH   118.16  3.000
 AQU  HAL   CAL  CBB   121.04  3.000
 AQU  HAL   CAL  CAN   118.95  3.000
 AQU  CBB   CAL  CAN   120.01  3.000
 AQU  HAM   CAM  CBB   119.66  3.000
 AQU  HAM   CAM  CAO   119.03  3.000
 AQU  CBB   CAM  CAO   121.31  3.000
 AQU  HAN   CAN  CBC   119.64  3.000
 AQU  HAN   CAN  CAL   119.07  3.000
 AQU  CBC   CAN  CAL   121.28  3.000
 AQU  HAO   CAO  CBC   120.78  3.000
 AQU  HAO   CAO  CAM   119.21  3.000
 AQU  CBC   CAO  CAM   120.00  3.000
 AQU  HAP   CAP  CAF   121.21  3.000
 AQU  HAP   CAP  C4    118.39  3.000
 AQU  CAF   CAP  C4    120.40  3.000
 AQU  HAQ   CAQ  CAG   118.28  3.000
 AQU  HAQ   CAQ  C5    121.33  3.000
 AQU  CAG   CAQ  C5    120.39  3.000
 AQU  HAR   CAR  CBD   120.33  3.000
 AQU  HAR   CAR  CBA   119.42  3.000
 AQU  CBD   CAR  CBA   120.24  3.000
 AQU  HAS   CAS  CBF   127.31  3.000
 AQU  HAS   CAS  CBE   128.00  3.000
 AQU  CBF   CAS  CBE   104.68  3.000
 AQU  NBJ   NAV  CBE   105.95  3.000
 AQU  HNAX  NAX  CBF   117.28  3.000
 AQU  HNAX  NAX  CAZ   119.45  3.000
 AQU  CBF   NAX  CAZ   123.25  3.000
 AQU  HNAY  NAY  CBC   114.78  3.000
 AQU  HNAY  NAY  C6    117.17  3.000
 AQU  CBC   NAY  C6    127.22  3.000
 AQU  NAX   CAZ  NAW   112.94  3.000
 AQU  NAX   CAZ  OAE   122.97  3.000
 AQU  NAW   CAZ  OAE   124.09  3.000
 AQU  CAR   CBA  CAJ   118.41  3.000
 AQU  CAR   CBA  NAD   120.57  3.000
 AQU  CAJ   CBA  NAD   121.00  3.000
 AQU  NAW   CBB  CAM   118.50  3.000
 AQU  NAW   CBB  CAL   122.83  3.000
 AQU  CAM   CBB  CAL   118.63  3.000
 AQU  NAY   CBC  CAO   122.94  3.000
 AQU  NAY   CBC  CAN   118.26  3.000
 AQU  CAO   CBC  CAN   118.73  3.000
 AQU  NBJ   CBD  CAR   119.35  3.000
 AQU  NBJ   CBD  CAK   119.27  3.000
 AQU  CAR   CBD  CAK   121.37  3.000
 AQU  CBK   CBE  NAV   122.35  3.000
 AQU  CBK   CBE  CAS   126.55  3.000
 AQU  NAV   CBE  CAS   111.09  3.000
 AQU  NBJ   CBF  NAX   121.36  3.000
 AQU  NBJ   CBF  CAS   106.74  3.000
 AQU  NAX   CBF  CAS   131.83  3.000
 AQU  CBF   NBJ  CBD   128.73  3.000
 AQU  CBF   NBJ  NAV   111.52  3.000
 AQU  CBD   NBJ  NAV   119.73  3.000
 AQU  HNAW  NAW  CBB   115.48  3.000
 AQU  HNAW  NAW  CAZ   118.24  3.000
 AQU  CBB   NAW  CAZ   124.62  3.000
 AQU  CBE   CBK  CAC   109.21  3.000
 AQU  CBE   CBK  CAB   108.45  3.000
 AQU  CAC   CBK  CAB   109.27  3.000
 AQU  CBE   CBK  CAA   111.28  3.000
 AQU  CAC   CBK  CAA   109.14  3.000
 AQU  CAB   CBK  CAA   109.46  3.000
 AQU  HNAA  NAD  HNAD  112.28  3.000
 AQU  HNAA  NAD  CBA   116.11  3.000
 AQU  HNAD  NAD  CBA   116.33  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
 AQU  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 AQU  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 AQU  CONST_03  CAQ  C5   C6   N1    180.00   0.0  0
 AQU  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 AQU  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 AQU  CONST_06  CAP  C4   N3   C2    180.00   0.0  0
 AQU  CONST_07  C6   N1   C2   N3      0.00   0.0  0
 AQU  CONST_08  C6   C5   C4   N3      0.00   0.0  0
 AQU  CONST_09  CAQ  C5   C4   N3    180.00   0.0  0
 AQU  CONST_10  CAF  CAP  C4   N3    180.00   0.0  0
 AQU  CONST_11  CAG  CAQ  C5   C4      0.00   0.0  0
 AQU  CONST_12  CAG  CAF  CAP  C4      0.00   0.0  0
 AQU  CONST_13  CAF  CAP  C4   C5      0.00   0.0  0
 AQU  CONST_14  CAF  CAG  CAQ  C5      0.00   0.0  0
 AQU  CONST_15  CAP  C4   C5   C6    180.00   0.0  0
 AQU  CONST_16  CAG  CAQ  C5   C6    180.00   0.0  0
 AQU  CONST_17  CAR  CBA  CAJ  CAH     0.00   0.0  0
 AQU  CONST_18  CAR  CBD  CAK  CAH     0.00   0.0  0
 AQU  CONST_19  NBJ  CBD  CAK  CAH   180.00   0.0  0
 AQU  CONST_20  CBD  CAK  CAH  CAJ     0.00   0.0  0
 AQU  CONST_21  CBD  CAR  CBA  CAJ     0.00   0.0  0
 AQU  CONST_22  CBA  CAJ  CAH  CAK     0.00   0.0  0
 AQU  CONST_23  CBA  CAR  CBD  CAK     0.00   0.0  0
 AQU  CONST_26  CAO  CBC  CAN  CAL     0.00   0.0  0
 AQU  CONST_27  CAO  CAM  CBB  CAL     0.00   0.0  0
 AQU  CONST_28  CAN  CBC  CAO  CAM     0.00   0.0  0
 AQU  CONST_29  CAN  CAL  CBB  CAM     0.00   0.0  0
 AQU  CONST_30  CAQ  C5   C4   CAP     0.00   0.0  0
 AQU  CONST_31  CAQ  CAG  CAF  CAP     0.00   0.0  0
 AQU  CONST_34  NBJ  NAV  CBE  CAS     0.00   0.0  0
 AQU  CONST_35  NAV  NBJ  CBF  CAS     0.00   0.0  0
 AQU  CONST_36  CBD  NBJ  CBF  CAS   180.00   0.0  0
 AQU  CONST_37  CBF  CAS  CBE  NAV     0.00   0.0  0
 AQU  CONST_38  NBJ  CBD  CAR  CBA   180.00   0.0  0
 AQU  CONST_39  CBC  CAN  CAL  CBB     0.00   0.0  0
 AQU  CONST_40  CBC  CAO  CAM  CBB     0.00   0.0  0
 AQU  CONST_41  CBE  NAV  NBJ  CBD   180.00   0.0  0
 AQU  CONST_42  NBJ  CBF  CAS  CBE     0.00   0.0  0
 AQU  CONST_43  CBF  NBJ  NAV  CBE     0.00   0.0  0
 AQU  CONST_44  NAY  C6   N1   C2    180.00   0.0  0
 AQU  CONST_45  NAY  C6   C5   C4    180.00   0.0  0
 AQU  CONST_46  CAH  CAJ  CBA  NAD   180.00   0.0  0
 AQU  CONST_47  CBD  CAR  CBA  NAD   180.00   0.0  0
 AQU  CONST_48  NAY  CBC  CAN  CAL   180.00   0.0  0
 AQU  CONST_49  NAY  CBC  CAO  CAM   180.00   0.0  0
 AQU  CONST_50  NAW  CBB  CAL  CAN   180.00   0.0  0
 AQU  CONST_51  NAW  CBB  CAM  CAO   180.00   0.0  0
 AQU  CONST_52  NAY  C6   C5   CAQ     0.00   0.0  0
 AQU  CONST_53  NAX  CBF  NBJ  NAV   180.00   0.0  0
 AQU  CONST_54  CBE  CAS  CBF  NAX   180.00   0.0  0
 AQU  CONST_55  CBD  NBJ  CBF  NAX     0.00   0.0  0
 AQU  CONST_56  CBK  CBE  CAS  CBF   180.00   0.0  0
 AQU  CONST_57  CBK  CBE  NAV  NBJ   180.00   0.0  0
 AQU  CONST_58  HAP  CAP  C4   N3      0.00   0.0  0
 AQU  CONST_59  H2   C2   N3   C4    180.00   0.0  0
 AQU  CONST_60  HAQ  CAQ  C5   C4    180.00   0.0  0
 AQU  CONST_61  HAF  CAF  CAP  C4    180.00   0.0  0
 AQU  CONST_62  HAG  CAG  CAQ  C5    180.00   0.0  0
 AQU  CONST_63  HAK  CAK  CAH  CAJ   180.00   0.0  0
 AQU  CONST_64  HAR  CAR  CBA  CAJ   180.00   0.0  0
 AQU  CONST_65  HAJ  CAJ  CAH  CAK   180.00   0.0  0
 AQU  CONST_66  HAM  CAM  CBB  CAL   180.00   0.0  0
 AQU  CONST_67  HAL  CAL  CBB  CAM   180.00   0.0  0
 AQU  CONST_68  HAO  CAO  CBC  CAN   180.00   0.0  0
 AQU  CONST_69  HAN  CAN  CBC  CAO   180.00   0.0  0
 AQU  CONST_70  HAS  CAS  CBE  NAV   180.00   0.0  0
 AQU  CONST_71  HAH  CAH  CAJ  CBA   180.00   0.0  0
 AQU  CONST_80  CBB  NAW  CAZ  OAE     0.00   0.0  0
 AQU  CONST_81  CBF  NAX  CAZ  OAE     0.00   0.0  0
 AQU  CONST_82  CBF  NAX  CAZ  NAW   180.00   0.0  0
 AQU  CONST_83  CBB  NAW  CAZ  NAX   180.00   0.0  0
 AQU  Var_01    CBC  NAY  C6   N1      0.54  30.0  2
 AQU  Var_02    CAN  CBC  NAY  C6   -139.48  30.0  2
 AQU  Var_03    CAS  CBE  CBK  CAA   174.48  30.0  3
 AQU  Var_04    HAA  CAA  CBK  CBE   -60.05  30.0  3
 AQU  Var_05    HAB  CAB  CBK  CBE    58.58  30.0  3
 AQU  Var_06    HAC  CAC  CBK  CBE   -59.25  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
 AQU  plan-1  CAS   0.020
 AQU  plan-1  NAV   0.020
 AQU  plan-1  NAX   0.020
 AQU  plan-1  CBD   0.020
 AQU  plan-1  CBE   0.020
 AQU  plan-1  CBF   0.020
 AQU  plan-1  NBJ   0.020
 AQU  plan-1  HAS   0.020
 AQU  plan-1  CBK   0.020
 AQU  plan-2  CBA   0.020
 AQU  plan-2  HNAD  0.020
 AQU  plan-2  HNAA  0.020
 AQU  plan-2  NAD   0.020
 AQU  plan-3  CAH   0.020
 AQU  plan-3  CAJ   0.020
 AQU  plan-3  CAK   0.020
 AQU  plan-3  CAR   0.020
 AQU  plan-3  CBA   0.020
 AQU  plan-3  CBD   0.020
 AQU  plan-3  NBJ   0.020
 AQU  plan-3  HAH   0.020
 AQU  plan-3  HAJ   0.020
 AQU  plan-3  HAK   0.020
 AQU  plan-3  HAR   0.020
 AQU  plan-3  NAD   0.020
 AQU  plan-4  CAL   0.020
 AQU  plan-4  CAM   0.020
 AQU  plan-4  CAN   0.020
 AQU  plan-4  CAO   0.020
 AQU  plan-4  NAY   0.020
 AQU  plan-4  CBB   0.020
 AQU  plan-4  CBC   0.020
 AQU  plan-4  HAL   0.020
 AQU  plan-4  HAM   0.020
 AQU  plan-4  HAN   0.020
 AQU  plan-4  HAO   0.020
 AQU  plan-4  NAW   0.020
 AQU  plan-5  N1    0.020
 AQU  plan-5  C2    0.020
 AQU  plan-5  N3    0.020
 AQU  plan-5  C4    0.020
 AQU  plan-5  C5    0.020
 AQU  plan-5  C6    0.020
 AQU  plan-5  CAF   0.020
 AQU  plan-5  CAG   0.020
 AQU  plan-5  CAP   0.020
 AQU  plan-5  CAQ   0.020
 AQU  plan-5  NAY   0.020
 AQU  plan-5  H2    0.020
 AQU  plan-5  HAF   0.020
 AQU  plan-5  HAG   0.020
 AQU  plan-5  HAP   0.020
 AQU  plan-5  HAQ   0.020
 AQU  plan-6  OAE   0.020
 AQU  plan-6  NAX   0.020
 AQU  plan-6  CAZ   0.020
 AQU  plan-6  CBB   0.020
 AQU  plan-6  CBF   0.020
 AQU  plan-6  HNAX  0.020
 AQU  plan-6  HNAW  0.020
 AQU  plan-6  NAW   0.020

