# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:41:51 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
#
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
 N7B  N7B  ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide  ligand  70  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N7B
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
 N7B  C4   C  CR6   0   0.472   4.6117  10.3408  -0.2599
 N7B  C5   C  CR56  0  -0.131   4.9161  11.7203  -0.2544
 N7B  C6   C  CR56  0   0.489   3.8369  12.5633  -0.5481
 N7B  N1   N  N     0  -0.447   2.6050  12.1720  -0.8873
 N7B  N3   N  N     0  -0.491   3.3932   9.9431  -0.6083
 N7B  C2   C  CR16  0   0.051   2.4749  10.8643  -0.9070
 N7B  CAA  C  CR15  0  -0.048   5.5840  13.8432  -0.0657
 N7B  CAB  C  CR5   0  -0.005   6.0417  12.5582   0.0444
 N7B  CAC  C  CR6   0  -0.025   7.4181  12.1577   0.3629
 N7B  CAD  C  CR16  0  -0.336   8.0622  12.6317   1.5072
 N7B  CAE  C  CR6   0   0.250   9.3632  12.2713   1.8067
 N7B  CAF  C  CR6   0   0.379  10.0672  11.4037   0.9551
 N7B  CAG  C  CR16  0  -0.373   9.4282  10.9097  -0.1786
 N7B  CAH  C  CR16  0  -0.350   8.1260  11.2941  -0.4692
 N7B  CAJ  C  C     0   0.551  10.3552  11.9930   4.0027
 N7B  CAK  C  CH2   0  -0.583  11.1668  12.7011   5.0654
 N7B  CAM  C  CH3   0  -0.659  11.3297  11.8934   6.3399
 N7B  CAO  C  CH2   0  -0.210  12.0917  10.2593   0.4813
 N7B  CAP  C  CH2   0  -0.173  13.4650  10.1148   1.0814
 N7B  CAS  C  CR16  0  -0.374   6.7514   7.4374   0.5433
 N7B  CAT  C  CR56  0   0.458   5.7676   5.2931   0.4492
 N7B  CAU  C  CR56  0  -0.083   4.5411   5.8686   0.0921
 N7B  CAX  C  CR15  0  -0.120   3.6692   4.7554  -0.0399
 N7B  CAY  C  CH2   0  -0.380   6.5257   2.9423   0.8794
 N7B  CAZ  C  CR6   0   0.095   6.9154   3.0334   2.3337
 N7B  CBA  C  CR16  0  -0.308   8.2552   3.0459   2.7020
 N7B  CBB  C  CR16  0  -0.241   8.6203   3.1117   4.0416
 N7B  CBC  C  CR16  0  -0.264   7.6435   3.1734   5.0246
 N7B  CBD  C  CR16  0  -0.243   6.3009   3.1672   4.6622
 N7B  CBE  C  CR16  0  -0.276   5.9392   3.0963   3.3255
 N7B  CBF  C  CR6   0   0.370   5.5159   8.0425   0.1835
 N7B  CBG  C  CR16  0  -0.275   6.8993   6.0816   0.6819
 N7B  CBH  C  CR16  0  -0.408   4.4023   7.2571  -0.0480
 N7B  NAI  N  NH1   0  -0.741   9.9969  12.7808   2.9577
 N7B  NAR  N  NH1   0  -0.783   5.5531   9.4368   0.1034
 N7B  NAV  N  NR5   0  -0.396   5.5691   3.9515   0.4966
 N7B  NAW  N  N     0  -0.240   4.3029   3.6357   0.2105
 N7B  NBN  N  NR15  0  -0.660   4.2630  13.8403  -0.4212
 N7B  OAL  O  O     0  -0.474  10.0446  10.8189   4.0677
 N7B  OAN  O  O2    0  -0.447  11.3279  11.1264   1.3006
 N7B  OAQ  O  OH1   0  -0.662  13.3730   9.4385   2.3102
 N7B  H1   H  HCR6  0   0.250   1.5022  10.4768  -1.1899
 N7B  H2   H  HCR5  0   0.294   6.1184  14.7705   0.0645
 N7B  H3   H  HCR6  0   0.258   7.5342  13.2859   2.1903
 N7B  H4   H  HCR6  0   0.287   9.9369  10.2440  -0.8624
 N7B  H5   H  HCR6  0   0.275   7.6667  10.9258  -1.3790
 N7B  H6   H  HCH2  0   0.269  12.1465  12.9292   4.6341
 N7B  H7   H  HCH2  0   0.259  10.7090  13.6705   5.2803
 N7B  H8   H  HCH3  0   0.233  11.9314  12.4467   7.0600
 N7B  H9   H  HCH3  0   0.227  10.3681  11.6794   6.8062
 N7B  H10  H  HCH3  0   0.228  11.8283  10.9442   6.1500
 N7B  H11  H  HCH2  0   0.230  11.6080   9.2792   0.3983
 N7B  H12  H  HCH2  0   0.232  12.1929  10.6688  -0.5298
 N7B  H13  H  HCH2  0   0.207  14.0741   9.5660   0.3515
 N7B  H14  H  HCH2  0   0.205  13.9184  11.1084   1.1896
 N7B  H15  H  HCR6  0   0.260   7.6135   8.0716   0.7181
 N7B  H16  H  HCR5  0   0.269   2.6229   4.7468  -0.3050
 N7B  H17  H  HCH2  0   0.292   6.0670   1.9782   0.6599
 N7B  H18  H  HCH2  0   0.276   7.4106   3.0235   0.2444
 N7B  H19  H  HCR6  0   0.257   9.0222   3.0093   1.9372
 N7B  H20  H  HCR6  0   0.257   9.6681   3.1216   4.3130
 N7B  H21  H  HCR6  0   0.257   7.9233   3.2289   6.0687
 N7B  H22  H  HCR6  0   0.258   5.5341   3.2159   5.4243
 N7B  H23  H  HCR6  0   0.251   4.8896   3.0904   3.0549
 N7B  H24  H  HCR6  0   0.275   7.8540   5.6590   0.9640
 N7B  H25  H  HCR6  0   0.285   3.4581   7.6952  -0.3266
 N7B  H26  H  HNH1  0   0.405  10.2270  13.7624   2.9817
 N7B  H27  H  HNH1  0   0.423   6.4313   9.8391   0.3927
 N7B  H28  H  HNR5  0   0.417   3.7019  14.6605  -0.5879
 N7B  H29  H  HOH1  0   0.455  14.2576   9.3693   2.6795

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
 N7B  CAX  NAW  aromatic  1.311  0.020  1.311
 N7B  CAX  CAU  aromatic  1.420  0.020  1.420
 N7B  CAG  CAH  aromatic  1.389  0.020  1.389
 N7B  CAG  CAF  aromatic  1.392  0.020  1.392
 N7B  NAW  NAV  aromatic  1.336  0.020  1.336
 N7B  CAH  CAC  aromatic  1.393  0.020  1.393
 N7B  CBH  CAU  aromatic  1.402  0.020  1.402
 N7B  CBH  CBF  aromatic  1.382  0.020  1.382
 N7B  CAU  CAT  aromatic  1.401  0.020  1.401
 N7B  CAO  OAN  single    1.417  0.020  1.417
 N7B  CAO  CAP  single    1.506  0.020  1.506
 N7B  OAN  CAF  single    1.336  0.020  1.336
 N7B  CAP  OAQ  single    1.406  0.020  1.406
 N7B  CAF  CAE  aromatic  1.405  0.020  1.405
 N7B  NAV  CAT  aromatic  1.357  0.020  1.357
 N7B  NAV  CAY  single    1.442  0.020  1.442
 N7B  CAC  CAB  single    1.468  0.020  1.468
 N7B  CAC  CAD  aromatic  1.396  0.020  1.396
 N7B  CBF  NAR  single    1.397  0.020  1.397
 N7B  CBF  CAS  aromatic  1.422  0.020  1.422
 N7B  NAR  C4   single    1.355  0.020  1.355
 N7B  CAT  CBG  aromatic  1.399  0.020  1.399
 N7B  CAB  C5   aromatic  1.435  0.020  1.435
 N7B  CAB  CAA  aromatic  1.369  0.020  1.369
 N7B  C4   C5   aromatic  1.413  0.020  1.413
 N7B  C4   N3   aromatic  1.328  0.020  1.328
 N7B  C5   C6   aromatic  1.401  0.020  1.401
 N7B  CAA  NBN  aromatic  1.368  0.020  1.368
 N7B  N3   C2   aromatic  1.335  0.020  1.335
 N7B  NBN  C6   aromatic  1.352  0.020  1.352
 N7B  C6   N1   aromatic  1.336  0.020  1.336
 N7B  N1   C2   aromatic  1.314  0.020  1.314
 N7B  CAE  CAD  aromatic  1.383  0.020  1.383
 N7B  CAE  NAI  single    1.409  0.020  1.409
 N7B  CAY  CAZ  single    1.508  0.020  1.508
 N7B  CBG  CAS  aromatic  1.371  0.020  1.371
 N7B  CBE  CAZ  aromatic  1.393  0.020  1.393
 N7B  CBE  CBD  aromatic  1.387  0.020  1.387
 N7B  NAI  CAJ  single    1.357  0.020  1.357
 N7B  CAZ  CBA  aromatic  1.390  0.020  1.390
 N7B  CBD  CBC  aromatic  1.391  0.020  1.391
 N7B  CAJ  OAL  double    1.216  0.020  1.216
 N7B  CAJ  CAK  single    1.513  0.020  1.513
 N7B  CBA  CBB  aromatic  1.390  0.020  1.390
 N7B  CAK  CAM  single    1.518  0.020  1.518
 N7B  CBC  CBB  aromatic  1.387  0.020  1.387
 N7B  C2   H1   single    0.930  0.020  1.080
 N7B  CAA  H2   single    0.930  0.020  1.080
 N7B  CAD  H3   single    0.930  0.020  1.080
 N7B  CAG  H4   single    0.930  0.020  1.080
 N7B  CAH  H5   single    0.930  0.020  1.080
 N7B  CAK  H6   single    0.970  0.020  1.090
 N7B  CAK  H7   single    0.970  0.020  1.090
 N7B  CAM  H8   single    0.970  0.020  1.090
 N7B  CAM  H9   single    0.970  0.020  1.090
 N7B  CAM  H10  single    0.970  0.020  1.090
 N7B  CAO  H11  single    0.970  0.020  1.090
 N7B  CAO  H12  single    0.970  0.020  1.090
 N7B  CAP  H13  single    0.970  0.020  1.090
 N7B  CAP  H14  single    0.970  0.020  1.090
 N7B  CAS  H15  single    0.930  0.020  1.080
 N7B  CAX  H16  single    0.930  0.020  1.080
 N7B  CAY  H17  single    0.970  0.020  1.090
 N7B  CAY  H18  single    0.970  0.020  1.090
 N7B  CBA  H19  single    0.930  0.020  1.080
 N7B  CBB  H20  single    0.930  0.020  1.080
 N7B  CBC  H21  single    0.930  0.020  1.080
 N7B  CBD  H22  single    0.930  0.020  1.080
 N7B  CBE  H23  single    0.930  0.020  1.080
 N7B  CBG  H24  single    0.930  0.020  1.080
 N7B  CBH  H25  single    0.930  0.020  1.080
 N7B  NAI  H26  single    0.860  0.020  1.020
 N7B  NAR  H27  single    0.860  0.020  1.020
 N7B  NBN  H28  single    0.860  0.020  1.020
 N7B  OAQ  H29  single    0.850  0.020  0.980

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
 N7B  NAR  C4   N3   120.53  3.000
 N7B  N3   C4   C5   119.41  3.000
 N7B  NAR  C4   C5   120.05  3.000
 N7B  CAB  C5   C6   107.26  3.000
 N7B  C6   C5   C4   114.89  3.000
 N7B  CAB  C5   C4   137.74  3.000
 N7B  NBN  C6   N1   126.22  3.000
 N7B  N1   C6   C5   125.97  3.000
 N7B  NBN  C6   C5   107.82  3.000
 N7B  C2   N1   C6   112.73  3.000
 N7B  C2   N3   C4   118.90  3.000
 N7B  H1   C2   N3   115.40  3.000
 N7B  H1   C2   N1   116.62  3.000
 N7B  N3   C2   N1   127.98  3.000
 N7B  H2   CAA  NBN  120.79  3.000
 N7B  H2   CAA  CAB  129.21  3.000
 N7B  NBN  CAA  CAB  109.99  3.000
 N7B  CAC  CAB  CAA  125.94  3.000
 N7B  CAA  CAB  C5   105.62  3.000
 N7B  CAC  CAB  C5   128.41  3.000
 N7B  CAH  CAC  CAD  117.77  3.000
 N7B  CAD  CAC  CAB  121.17  3.000
 N7B  CAH  CAC  CAB  121.06  3.000
 N7B  H3   CAD  CAE  118.65  3.000
 N7B  H3   CAD  CAC  119.81  3.000
 N7B  CAE  CAD  CAC  121.54  3.000
 N7B  NAI  CAE  CAF  119.54  3.000
 N7B  NAI  CAE  CAD  120.38  3.000
 N7B  CAF  CAE  CAD  120.08  3.000
 N7B  OAN  CAF  CAG  124.75  3.000
 N7B  OAN  CAF  CAE  116.38  3.000
 N7B  CAG  CAF  CAE  118.87  3.000
 N7B  H4   CAG  CAH  118.63  3.000
 N7B  H4   CAG  CAF  121.17  3.000
 N7B  CAH  CAG  CAF  120.18  3.000
 N7B  H5   CAH  CAG  118.63  3.000
 N7B  H5   CAH  CAC  119.80  3.000
 N7B  CAG  CAH  CAC  121.55  3.000
 N7B  OAL  CAJ  NAI  122.29  3.000
 N7B  OAL  CAJ  CAK  123.45  3.000
 N7B  NAI  CAJ  CAK  114.26  3.000
 N7B  H7   CAK  H6   105.51  3.000
 N7B  H7   CAK  CAM  110.59  3.000
 N7B  H6   CAK  CAM  110.23  3.000
 N7B  H7   CAK  CAJ  109.17  3.000
 N7B  H6   CAK  CAJ  107.51  3.000
 N7B  CAM  CAK  CAJ  113.47  3.000
 N7B  H10  CAM  H9   107.90  3.000
 N7B  H10  CAM  H8   107.76  3.000
 N7B  H9   CAM  H8   107.71  3.000
 N7B  H10  CAM  CAK  111.50  3.000
 N7B  H9   CAM  CAK  111.66  3.000
 N7B  H8   CAM  CAK  110.13  3.000
 N7B  H12  CAO  H11  107.77  3.000
 N7B  H12  CAO  OAN  110.78  3.000
 N7B  H11  CAO  OAN  110.68  3.000
 N7B  H12  CAO  CAP  108.63  3.000
 N7B  H11  CAO  CAP  110.29  3.000
 N7B  OAN  CAO  CAP  108.66  3.000
 N7B  H14  CAP  H13  106.80  3.000
 N7B  H14  CAP  OAQ  112.11  3.000
 N7B  H13  CAP  OAQ  112.15  3.000
 N7B  H14  CAP  CAO  109.22  3.000
 N7B  H13  CAP  CAO  106.80  3.000
 N7B  OAQ  CAP  CAO  109.57  3.000
 N7B  H15  CAS  CBG  118.45  3.000
 N7B  H15  CAS  CBF  118.86  3.000
 N7B  CBG  CAS  CBF  122.70  3.000
 N7B  NAV  CAT  CBG  132.05  3.000
 N7B  CBG  CAT  CAU  121.27  3.000
 N7B  NAV  CAT  CAU  106.67  3.000
 N7B  CBH  CAU  CAX  134.91  3.000
 N7B  CBH  CAU  CAT  121.25  3.000
 N7B  CAX  CAU  CAT  103.83  3.000
 N7B  H16  CAX  NAW  120.58  3.000
 N7B  H16  CAX  CAU  128.62  3.000
 N7B  NAW  CAX  CAU  110.80  3.000
 N7B  H18  CAY  H17  106.84  3.000
 N7B  H18  CAY  NAV  109.33  3.000
 N7B  H17  CAY  NAV  106.64  3.000
 N7B  H18  CAY  CAZ  110.29  3.000
 N7B  H17  CAY  CAZ  110.87  3.000
 N7B  NAV  CAY  CAZ  112.64  3.000
 N7B  CBE  CAZ  CBA  119.11  3.000
 N7B  CBA  CAZ  CAY  120.34  3.000
 N7B  CBE  CAZ  CAY  120.54  3.000
 N7B  H19  CBA  CBB  119.72  3.000
 N7B  H19  CBA  CAZ  119.67  3.000
 N7B  CBB  CBA  CAZ  120.60  3.000
 N7B  H20  CBB  CBC  120.24  3.000
 N7B  H20  CBB  CBA  119.75  3.000
 N7B  CBC  CBB  CBA  120.01  3.000
 N7B  H21  CBC  CBD  120.07  3.000
 N7B  H21  CBC  CBB  120.25  3.000
 N7B  CBD  CBC  CBB  119.67  3.000
 N7B  H22  CBD  CBE  119.76  3.000
 N7B  H22  CBD  CBC  120.03  3.000
 N7B  CBE  CBD  CBC  120.21  3.000
 N7B  H23  CBE  CBD  119.57  3.000
 N7B  H23  CBE  CAZ  120.04  3.000
 N7B  CBD  CBE  CAZ  120.39  3.000
 N7B  NAR  CBF  CBH  125.37  3.000
 N7B  NAR  CBF  CAS  114.59  3.000
 N7B  CBH  CBF  CAS  120.04  3.000
 N7B  H24  CBG  CAT  122.51  3.000
 N7B  H24  CBG  CAS  120.53  3.000
 N7B  CAT  CBG  CAS  116.96  3.000
 N7B  H25  CBH  CBF  121.21  3.000
 N7B  H25  CBH  CAU  121.01  3.000
 N7B  CBF  CBH  CAU  117.78  3.000
 N7B  H26  NAI  CAJ  119.11  3.000
 N7B  H26  NAI  CAE  118.29  3.000
 N7B  CAJ  NAI  CAE  122.54  3.000
 N7B  H27  NAR  CBF  113.88  3.000
 N7B  H27  NAR  C4   114.58  3.000
 N7B  CBF  NAR  C4   131.52  3.000
 N7B  NAW  NAV  CAY  121.34  3.000
 N7B  CAY  NAV  CAT  127.16  3.000
 N7B  NAW  NAV  CAT  111.40  3.000
 N7B  NAV  NAW  CAX  107.29  3.000
 N7B  H28  NBN  CAA  125.37  3.000
 N7B  H28  NBN  C6   125.30  3.000
 N7B  CAA  NBN  C6   109.31  3.000
 N7B  CAO  OAN  CAF  119.09  3.000
 N7B  H29  OAQ  CAP  108.08  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
 N7B  CONST_01  CAC  CAB  C5   C4      0.00   0.0  0
 N7B  CONST_02  CAA  CAB  C5   C4    180.00   0.0  0
 N7B  CONST_03  NBN  C6   C5   C4    180.00   0.0  0
 N7B  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 N7B  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 N7B  CONST_08  NBN  CAA  CAB  C5      0.00   0.0  0
 N7B  CONST_09  C2   N3   C4   C5      0.00   0.0  0
 N7B  CONST_10  CAA  NBN  C6   C5      0.00   0.0  0
 N7B  CONST_11  C2   N1   C6   C5      0.00   0.0  0
 N7B  CONST_12  CAC  CAB  C5   C6    180.00   0.0  0
 N7B  CONST_13  CAA  CAB  C5   C6      0.00   0.0  0
 N7B  CONST_14  N3   C4   C5   C6      0.00   0.0  0
 N7B  CONST_15  CAB  CAA  NBN  C6      0.00   0.0  0
 N7B  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 N7B  CONST_17  CAB  C5   C6   N1    180.00   0.0  0
 N7B  CONST_18  CAA  NBN  C6   N1    180.00   0.0  0
 N7B  CONST_19  CAB  C5   C4   N3    180.00   0.0  0
 N7B  CONST_20  NBN  C6   N1   C2    180.00   0.0  0
 N7B  CONST_23  CAG  CAH  CAC  CAB   180.00   0.0  0
 N7B  CONST_24  CAE  CAD  CAC  CAB   180.00   0.0  0
 N7B  CONST_25  NBN  C6   C5   CAB     0.00   0.0  0
 N7B  CONST_26  CAF  CAG  CAH  CAC     0.00   0.0  0
 N7B  CONST_27  NBN  CAA  CAB  CAC   180.00   0.0  0
 N7B  CONST_28  CAF  CAE  CAD  CAC     0.00   0.0  0
 N7B  CONST_29  CAG  CAH  CAC  CAD     0.00   0.0  0
 N7B  CONST_30  CAG  CAF  CAE  CAD     0.00   0.0  0
 N7B  CONST_31  CAH  CAG  CAF  CAE     0.00   0.0  0
 N7B  CONST_32  CAH  CAC  CAD  CAE     0.00   0.0  0
 N7B  CONST_33  CAU  CBH  CBF  CAS     0.00   0.0  0
 N7B  CONST_34  CAU  CAT  CBG  CAS     0.00   0.0  0
 N7B  CONST_35  NAV  CAT  CBG  CAS   180.00   0.0  0
 N7B  CONST_36  NAW  CAX  CAU  CAT     0.00   0.0  0
 N7B  CONST_37  CBF  CBH  CAU  CAT     0.00   0.0  0
 N7B  CONST_38  CAX  NAW  NAV  CAT     0.00   0.0  0
 N7B  CONST_39  CBF  CAS  CBG  CAT     0.00   0.0  0
 N7B  CONST_40  NAV  NAW  CAX  CAU     0.00   0.0  0
 N7B  CONST_41  NAW  NAV  CAT  CAU     0.00   0.0  0
 N7B  CONST_42  CBF  CBH  CAU  CAX   180.00   0.0  0
 N7B  CONST_43  NAV  CAT  CAU  CAX     0.00   0.0  0
 N7B  CONST_44  CBG  CAT  CAU  CAX   180.00   0.0  0
 N7B  CONST_45  CBC  CBD  CBE  CAZ     0.00   0.0  0
 N7B  CONST_46  CBC  CBB  CBA  CAZ     0.00   0.0  0
 N7B  CONST_47  CBD  CBE  CAZ  CBA     0.00   0.0  0
 N7B  CONST_48  CBD  CBC  CBB  CBA     0.00   0.0  0
 N7B  CONST_49  CBE  CAZ  CBA  CBB     0.00   0.0  0
 N7B  CONST_50  CBE  CBD  CBC  CBB     0.00   0.0  0
 N7B  CONST_51  CBH  CAU  CAT  CBG     0.00   0.0  0
 N7B  CONST_52  NAW  NAV  CAT  CBG   180.00   0.0  0
 N7B  CONST_53  CBH  CBF  CAS  CBG     0.00   0.0  0
 N7B  CONST_54  NAW  CAX  CAU  CBH   180.00   0.0  0
 N7B  CONST_55  NAV  CAT  CAU  CBH   180.00   0.0  0
 N7B  CONST_56  NAR  C4   C5   C6    180.00   0.0  0
 N7B  CONST_57  NAR  C4   N3   C2    180.00   0.0  0
 N7B  CONST_58  NAR  C4   C5   CAB     0.00   0.0  0
 N7B  CONST_59  NAI  CAE  CAD  CAC   180.00   0.0  0
 N7B  CONST_60  OAN  CAF  CAE  CAD   180.00   0.0  0
 N7B  CONST_61  NAI  CAE  CAF  CAG   180.00   0.0  0
 N7B  CONST_62  OAN  CAF  CAG  CAH   180.00   0.0  0
 N7B  CONST_63  NAR  CBF  CBH  CAU   180.00   0.0  0
 N7B  CONST_64  CAY  NAV  CAT  CAU   180.00   0.0  0
 N7B  CONST_65  CAY  NAV  NAW  CAX   180.00   0.0  0
 N7B  CONST_66  CBG  CAT  NAV  CAY     0.00   0.0  0
 N7B  CONST_67  CBD  CBE  CAZ  CAY   180.00   0.0  0
 N7B  CONST_68  CBB  CBA  CAZ  CAY   180.00   0.0  0
 N7B  CONST_69  NAR  CBF  CAS  CBG   180.00   0.0  0
 N7B  CONST_70  H1   C2   N3   C4    180.00   0.0  0
 N7B  CONST_71  H2   CAA  CAB  C5    180.00   0.0  0
 N7B  CONST_72  H28  NBN  C6   C5    180.00   0.0  0
 N7B  CONST_73  H5   CAH  CAC  CAB     0.00   0.0  0
 N7B  CONST_74  H3   CAD  CAC  CAB     0.00   0.0  0
 N7B  CONST_75  H4   CAG  CAH  CAC   180.00   0.0  0
 N7B  CONST_76  H25  CBH  CBF  CAS   180.00   0.0  0
 N7B  CONST_77  H16  CAX  CAU  CAT   180.00   0.0  0
 N7B  CONST_78  H15  CAS  CBG  CAT   180.00   0.0  0
 N7B  CONST_79  H24  CBG  CAT  CAU   180.00   0.0  0
 N7B  CONST_80  H22  CBD  CBE  CAZ   180.00   0.0  0
 N7B  CONST_81  H20  CBB  CBA  CAZ   180.00   0.0  0
 N7B  CONST_82  H23  CBE  CAZ  CBA   180.00   0.0  0
 N7B  CONST_83  H21  CBC  CBB  CBA   180.00   0.0  0
 N7B  CONST_84  H19  CBA  CBB  CBC   180.00   0.0  0
 N7B  CONST_88  OAL  CAJ  NAI  CAE     0.00   0.0  0
 N7B  CONST_89  CAK  CAJ  NAI  CAE   180.00   0.0  0
 N7B  Var_01    CBH  CBF  NAR  C4     -3.66  30.0  2
 N7B  Var_02    CBF  NAR  C4   C5   -179.93  30.0  2
 N7B  Var_03    CAZ  CAY  NAV  CAT    66.24  30.0  2
 N7B  Var_04    NAV  CAY  CAZ  CBA  -129.73  30.0  2
 N7B  Var_05    CAP  CAO  OAN  CAF   179.83  30.0  1
 N7B  Var_06    NAI  CAJ  CAK  CAM   168.85  30.0  2
 N7B  Var_07    OAQ  CAP  CAO  OAN    66.67  30.0  3
 N7B  Var_08    H8   CAM  CAK  CAJ   179.26  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
 N7B  plan-1  CAB  0.020
 N7B  plan-1  CAC  0.020
 N7B  plan-1  CAD  0.020
 N7B  plan-1  CAE  0.020
 N7B  plan-1  CAF  0.020
 N7B  plan-1  CAG  0.020
 N7B  plan-1  CAH  0.020
 N7B  plan-1  NAI  0.020
 N7B  plan-1  OAN  0.020
 N7B  plan-1  H3   0.020
 N7B  plan-1  H4   0.020
 N7B  plan-1  H5   0.020
 N7B  plan-2  CAY  0.020
 N7B  plan-2  CAZ  0.020
 N7B  plan-2  CBA  0.020
 N7B  plan-2  CBB  0.020
 N7B  plan-2  CBC  0.020
 N7B  plan-2  CBD  0.020
 N7B  plan-2  CBE  0.020
 N7B  plan-2  H19  0.020
 N7B  plan-2  H20  0.020
 N7B  plan-2  H21  0.020
 N7B  plan-2  H22  0.020
 N7B  plan-2  H23  0.020
 N7B  plan-3  C4   0.020
 N7B  plan-3  C5   0.020
 N7B  plan-3  C6   0.020
 N7B  plan-3  N1   0.020
 N7B  plan-3  N3   0.020
 N7B  plan-3  C2   0.020
 N7B  plan-3  CAA  0.020
 N7B  plan-3  CAB  0.020
 N7B  plan-3  CAC  0.020
 N7B  plan-3  NAR  0.020
 N7B  plan-3  NBN  0.020
 N7B  plan-3  H1   0.020
 N7B  plan-3  H2   0.020
 N7B  plan-3  H28  0.020
 N7B  plan-4  CAS  0.020
 N7B  plan-4  CAT  0.020
 N7B  plan-4  CAU  0.020
 N7B  plan-4  CAX  0.020
 N7B  plan-4  CAY  0.020
 N7B  plan-4  CBF  0.020
 N7B  plan-4  CBG  0.020
 N7B  plan-4  CBH  0.020
 N7B  plan-4  NAR  0.020
 N7B  plan-4  NAV  0.020
 N7B  plan-4  NAW  0.020
 N7B  plan-4  H15  0.020
 N7B  plan-4  H16  0.020
 N7B  plan-4  H24  0.020
 N7B  plan-4  H25  0.020
 N7B  plan-5  CAE  0.020
 N7B  plan-5  CAJ  0.020
 N7B  plan-5  CAK  0.020
 N7B  plan-5  NAI  0.020
 N7B  plan-5  OAL  0.020
 N7B  plan-5  H26  0.020

