# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:42:02 2021
#   Inital geometry file: a 195 line input string
#   Ligand name: ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)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
 N82  N82  ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide  ligand  78  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N82
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
 N82  C4   C  CR56  0   0.492  -43.3016  12.6454  -1.7814
 N82  C5   C  CR56  0  -0.132  -44.5326  11.9756  -1.7572
 N82  C6   C  CR6   0   0.472  -44.4417  10.5763  -1.5948
 N82  N1   N  N     0  -0.486  -43.2539  10.0156  -1.4051
 N82  N3   N  N     0  -0.445  -42.1019  12.0874  -1.6077
 N82  C2   C  CR16  0   0.049  -42.1668  10.7891  -1.4129
 N82  CAL  C  CR15  0  -0.047  -44.8959  14.1448  -2.1440
 N82  CAM  C  CR5   0  -0.007  -45.5553  12.9564  -1.9836
 N82  CAN  C  CR6   0  -0.019  -47.0127  12.7734  -2.0089
 N82  CAO  C  CR6   0   0.372  -45.7584   8.4412  -1.5364
 N82  CAP  C  CR16  0  -0.361  -47.0573   7.9794  -1.7742
 N82  CAQ  C  CR16  0  -0.282  -47.3594   6.6333  -1.6864
 N82  CAR  C  CR6   0   0.118  -46.3828   5.7017  -1.3514
 N82  CAS  C  CR16  0  -0.284  -45.0971   6.1674  -1.1006
 N82  CAT  C  CR16  0  -0.296  -44.7732   7.5129  -1.1899
 N82  CAU  C  CR16  0  -0.350  -47.7653  13.2446  -3.0874
 N82  CAV  C  CR6   0   0.283  -49.1425  13.0915  -3.1212
 N82  CAW  C  CR6   0   0.348  -49.7959  12.4622  -2.0443
 N82  CAX  C  CR16  0  -0.356  -49.0550  11.9949  -0.9693
 N82  CAY  C  CR16  0  -0.357  -47.6746  12.1523  -0.9545
 N82  CAZ  C  CH2   0  -0.426  -46.7005   4.2321  -1.2854
 N82  CBA  C  CR5   0   0.588  -46.8229   3.5406  -3.6819
 N82  CBB  C  CR56  0  -0.028  -45.9731   2.7290  -4.5846
 N82  CBC  C  CR56  0  -0.025  -44.8936   2.2654  -3.8506
 N82  CBD  C  CR5   0   0.584  -45.0281   2.7753  -2.4654
 N82  CBE  C  CR16  0  -0.296  -46.1261   2.4234  -5.9196
 N82  CBF  C  CR16  0  -0.241  -45.1461   1.6233  -6.5053
 N82  CBG  C  CR16  0  -0.241  -44.0620   1.1568  -5.7676
 N82  CBH  C  CR16  0  -0.296  -43.9185   1.4736  -4.4176
 N82  CBI  C  CH2   0  -0.200  -51.8774  11.7053  -1.1501
 N82  CBJ  C  CH2   0  -0.296  -53.3525  11.7547  -1.4868
 N82  CBM  C  C     0   0.541  -49.6322  13.5152  -5.5044
 N82  CBN  C  CH2   0  -0.584  -50.7626  13.9853  -6.3963
 N82  CBO  C  CH3   0  -0.658  -50.5208  13.7118  -7.8694
 N82  NAC  N  NR15  0  -0.660  -43.5469  13.9528  -2.0216
 N82  NAD  N  NH1   0  -0.780  -45.5638   9.8141  -1.6542
 N82  NAE  N  NH1   0  -0.736  -49.9407  13.5422  -4.1791
 N82  NAF  N  NR5   0  -0.587  -46.2028   3.5107  -2.4430
 N82  NAG  N  NT    0  -0.407  -53.7961  10.8046  -2.4887
 N82  OBP  O  O2    0  -0.478  -51.1315  12.3750  -2.1550
 N82  OBR  O  O     0  -0.403  -44.2884   2.6075  -1.5288
 N82  OBS  O  O     0  -0.468  -48.5516  13.1573  -5.9330
 N82  H1   H  HCR6  0   0.251  -41.2265  10.2743  -1.2472
 N82  H2   H  HCR5  0   0.295  -45.2991  15.1294  -2.3172
 N82  H3   H  HCR6  0   0.258  -47.8410   8.6822  -2.0353
 N82  H4   H  HCR6  0   0.255  -48.3720   6.3071  -1.8879
 N82  H5   H  HCR6  0   0.252  -44.3161   5.4677  -0.8267
 N82  H6   H  HCR6  0   0.285  -43.7655   7.8363  -0.9902
 N82  H7   H  HCR6  0   0.264  -47.2582  13.7310  -3.9069
 N82  H8   H  HCR6  0   0.288  -49.5338  11.5086  -0.1309
 N82  H9   H  HCR6  0   0.273  -47.1204  11.8030  -0.0916
 N82  H10  H  HCH2  0   0.289  -47.7766   4.0724  -1.2180
 N82  H11  H  HCH2  0   0.289  -46.2533   3.7746  -0.4036
 N82  H12  H  HCR6  0   0.276  -46.9676   2.7872  -6.4941
 N82  H13  H  HCR6  0   0.279  -45.2283   1.3595  -7.5510
 N82  H14  H  HCR6  0   0.279  -43.3185   0.5386  -6.2522
 N82  H15  H  HCR6  0   0.276  -43.0760   1.1088  -3.8455
 N82  H16  H  HCH2  0   0.232  -51.5452  10.6659  -1.0534
 N82  H17  H  HCH2  0   0.239  -51.7243  12.2001  -0.1852
 N82  H18  H  HCH2  0   0.205  -53.6311  12.7937  -1.7357
 N82  H19  H  HCH2  0   0.246  -53.8734  11.5151  -0.5563
 N82  H20  H  HCH3  0   0.240  -52.2428  11.0138  -3.8993
 N82  H21  H  HCH3  0   0.230  -53.7540  10.3790  -4.5255
 N82  H22  H  HCH3  0   0.187  -53.6092  12.1058  -4.1745
 N82  H23  H  HCH3  0   0.233  -55.5912  10.4157  -1.4826
 N82  H24  H  HCH3  0   0.193  -55.7497  11.6375  -2.7539
 N82  H25  H  HCH3  0   0.234  -55.5648   9.9300  -3.1767
 N82  H26  H  HCH2  0   0.278  -50.8980  15.0581  -6.2266
 N82  H27  H  HCH2  0   0.257  -51.6962  13.5182  -6.0697
 N82  H28  H  HCH3  0   0.236  -51.3656  14.0692  -8.4570
 N82  H29  H  HCH3  0   0.231  -49.6271  14.2184  -8.2307
 N82  H30  H  HCH3  0   0.230  -50.4069  12.6462  -8.0664
 N82  H31  H  HNR5  0   0.417  -42.8458  14.6733  -2.0877
 N82  H32  H  HNH1  0   0.423  -46.4048  10.3271  -1.8724
 N82  H33  H  HNH1  0   0.407  -50.8952  13.7671  -3.9426
 N82  OBQ  O  O     0  -0.397  -47.8499   4.1197  -3.9298
 N82  CBK  C  CH3   0  -0.521  -53.3248  11.0989  -3.8275
 N82  CBL  C  CH3   0  -0.522  -55.2413  10.7007  -2.4758

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
 N82  CBO  CBN  single    1.518  0.020  1.518
 N82  CBN  CBM  single    1.515  0.020  1.515
 N82  CBF  CBE  aromatic  1.394  0.020  1.394
 N82  CBF  CBG  aromatic  1.392  0.020  1.392
 N82  CBE  CBB  aromatic  1.378  0.020  1.378
 N82  OBS  CBM  double    1.216  0.020  1.216
 N82  CBM  NAE  single    1.361  0.020  1.361
 N82  CBG  CBH  aromatic  1.394  0.020  1.394
 N82  OBQ  CBA  double    1.205  0.020  1.205
 N82  CBB  CBA  single    1.482  0.020  1.482
 N82  CBB  CBC  aromatic  1.385  0.020  1.385
 N82  NAE  CAV  single    1.400  0.020  1.400
 N82  CBA  NAF  single    1.386  0.020  1.386
 N82  CBH  CBC  aromatic  1.378  0.020  1.378
 N82  CBC  CBD  single    1.482  0.020  1.482
 N82  CAU  CAV  aromatic  1.386  0.020  1.386
 N82  CAU  CAN  aromatic  1.397  0.020  1.397
 N82  CAV  CAW  aromatic  1.408  0.020  1.408
 N82  CAP  CAQ  aromatic  1.382  0.020  1.382
 N82  CAP  CAO  aromatic  1.399  0.020  1.399
 N82  CBK  NAG  single    1.450  0.020  1.450
 N82  CAQ  CAR  aromatic  1.391  0.020  1.391
 N82  NAG  CBL  single    1.449  0.020  1.449
 N82  NAG  CBJ  single    1.450  0.020  1.450
 N82  NAF  CBD  single    1.386  0.020  1.386
 N82  NAF  CAZ  single    1.452  0.020  1.452
 N82  NAC  CAL  aromatic  1.368  0.020  1.368
 N82  NAC  C4   aromatic  1.352  0.020  1.352
 N82  CAL  CAM  aromatic  1.368  0.020  1.368
 N82  CBD  OBR  double    1.205  0.020  1.205
 N82  CAM  CAN  single    1.469  0.020  1.469
 N82  CAM  C5   aromatic  1.435  0.020  1.435
 N82  C4   N3   aromatic  1.334  0.020  1.334
 N82  C4   C5   aromatic  1.402  0.020  1.402
 N82  N3   C2   aromatic  1.314  0.020  1.314
 N82  CAN  CAY  aromatic  1.391  0.020  1.391
 N82  C5   C6   aromatic  1.412  0.020  1.412
 N82  C6   NAD  single    1.358  0.020  1.358
 N82  C6   N1   aromatic  1.327  0.020  1.327
 N82  C2   N1   aromatic  1.334  0.020  1.334
 N82  NAD  CAO  single    1.392  0.020  1.392
 N82  CAO  CAT  aromatic  1.397  0.020  1.397
 N82  CAW  OBP  single    1.343  0.020  1.343
 N82  CAW  CAX  aromatic  1.387  0.020  1.387
 N82  OBP  CBI  single    1.419  0.020  1.419
 N82  CAR  CAZ  single    1.505  0.020  1.505
 N82  CAR  CAS  aromatic  1.390  0.020  1.390
 N82  CBI  CBJ  single    1.514  0.020  1.514
 N82  CAY  CAX  aromatic  1.389  0.020  1.389
 N82  CAT  CAS  aromatic  1.387  0.020  1.387
 N82  C2   H1   single    0.930  0.020  1.080
 N82  CAL  H2   single    0.930  0.020  1.080
 N82  CAP  H3   single    0.930  0.020  1.080
 N82  CAQ  H4   single    0.930  0.020  1.080
 N82  CAS  H5   single    0.930  0.020  1.080
 N82  CAT  H6   single    0.930  0.020  1.080
 N82  CAU  H7   single    0.930  0.020  1.080
 N82  CAX  H8   single    0.930  0.020  1.080
 N82  CAY  H9   single    0.930  0.020  1.080
 N82  CAZ  H10  single    0.970  0.020  1.090
 N82  CAZ  H11  single    0.970  0.020  1.090
 N82  CBE  H12  single    0.930  0.020  1.080
 N82  CBF  H13  single    0.930  0.020  1.080
 N82  CBG  H14  single    0.930  0.020  1.080
 N82  CBH  H15  single    0.930  0.020  1.080
 N82  CBI  H16  single    0.970  0.020  1.090
 N82  CBI  H17  single    0.970  0.020  1.090
 N82  CBJ  H18  single    0.970  0.020  1.090
 N82  CBJ  H19  single    0.970  0.020  1.090
 N82  CBK  H20  single    0.970  0.020  1.090
 N82  CBK  H21  single    0.970  0.020  1.090
 N82  CBK  H22  single    0.970  0.020  1.090
 N82  CBL  H23  single    0.970  0.020  1.090
 N82  CBL  H24  single    0.970  0.020  1.090
 N82  CBL  H25  single    0.970  0.020  1.090
 N82  CBN  H26  single    0.970  0.020  1.090
 N82  CBN  H27  single    0.970  0.020  1.090
 N82  CBO  H28  single    0.970  0.020  1.090
 N82  CBO  H29  single    0.970  0.020  1.090
 N82  CBO  H30  single    0.970  0.020  1.090
 N82  NAC  H31  single    0.860  0.020  1.020
 N82  NAD  H32  single    0.860  0.020  1.020
 N82  NAE  H33  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
 N82  NAC  C4   N3   126.21  3.000
 N82  N3   C4   C5   125.98  3.000
 N82  NAC  C4   C5   107.81  3.000
 N82  CAM  C5   C6   137.87  3.000
 N82  C6   C5   C4   114.78  3.000
 N82  CAM  C5   C4   107.25  3.000
 N82  NAD  C6   N1   120.58  3.000
 N82  N1   C6   C5   119.53  3.000
 N82  NAD  C6   C5   119.88  3.000
 N82  C2   N1   C6   118.91  3.000
 N82  C2   N3   C4   112.83  3.000
 N82  H1   C2   N3   116.66  3.000
 N82  H1   C2   N1   115.48  3.000
 N82  N3   C2   N1   127.86  3.000
 N82  H2   CAL  NAC  120.75  3.000
 N82  H2   CAL  CAM  129.18  3.000
 N82  NAC  CAL  CAM  110.05  3.000
 N82  CAN  CAM  CAL  125.74  3.000
 N82  CAN  CAM  C5   128.65  3.000
 N82  CAL  CAM  C5   105.59  3.000
 N82  CAY  CAN  CAU  118.65  3.000
 N82  CAY  CAN  CAM  120.97  3.000
 N82  CAU  CAN  CAM  120.38  3.000
 N82  NAD  CAO  CAT  125.30  3.000
 N82  CAT  CAO  CAP  118.53  3.000
 N82  NAD  CAO  CAP  116.17  3.000
 N82  H3   CAP  CAQ  119.24  3.000
 N82  H3   CAP  CAO  119.86  3.000
 N82  CAQ  CAP  CAO  120.90  3.000
 N82  H4   CAQ  CAR  119.99  3.000
 N82  H4   CAQ  CAP  119.07  3.000
 N82  CAR  CAQ  CAP  120.94  3.000
 N82  CAZ  CAR  CAS  120.96  3.000
 N82  CAS  CAR  CAQ  117.94  3.000
 N82  CAZ  CAR  CAQ  121.09  3.000
 N82  H5   CAS  CAT  118.31  3.000
 N82  H5   CAS  CAR  119.72  3.000
 N82  CAT  CAS  CAR  121.97  3.000
 N82  H6   CAT  CAS  119.86  3.000
 N82  H6   CAT  CAO  120.41  3.000
 N82  CAS  CAT  CAO  119.72  3.000
 N82  H7   CAU  CAV  119.87  3.000
 N82  H7   CAU  CAN  119.01  3.000
 N82  CAV  CAU  CAN  121.12  3.000
 N82  NAE  CAV  CAW  117.21  3.000
 N82  CAW  CAV  CAU  119.46  3.000
 N82  NAE  CAV  CAU  123.32  3.000
 N82  OBP  CAW  CAX  124.99  3.000
 N82  CAX  CAW  CAV  119.70  3.000
 N82  OBP  CAW  CAV  115.31  3.000
 N82  H8   CAX  CAY  118.86  3.000
 N82  H8   CAX  CAW  121.07  3.000
 N82  CAY  CAX  CAW  120.06  3.000
 N82  H9   CAY  CAX  118.70  3.000
 N82  H9   CAY  CAN  120.28  3.000
 N82  CAX  CAY  CAN  121.00  3.000
 N82  H11  CAZ  H10  107.07  3.000
 N82  H11  CAZ  NAF  107.22  3.000
 N82  H10  CAZ  NAF  108.35  3.000
 N82  H11  CAZ  CAR  111.03  3.000
 N82  H10  CAZ  CAR  110.75  3.000
 N82  NAF  CAZ  CAR  112.20  3.000
 N82  OBQ  CBA  NAF  125.15  3.000
 N82  NAF  CBA  CBB  106.03  3.000
 N82  OBQ  CBA  CBB  128.81  3.000
 N82  CBE  CBB  CBC  121.71  3.000
 N82  CBC  CBB  CBA  107.91  3.000
 N82  CBE  CBB  CBA  130.38  3.000
 N82  CBH  CBC  CBD  130.27  3.000
 N82  CBD  CBC  CBB  108.02  3.000
 N82  CBH  CBC  CBB  121.71  3.000
 N82  OBR  CBD  NAF  125.55  3.000
 N82  OBR  CBD  CBC  128.51  3.000
 N82  NAF  CBD  CBC  105.93  3.000
 N82  H12  CBE  CBF  121.11  3.000
 N82  H12  CBE  CBB  121.75  3.000
 N82  CBF  CBE  CBB  117.14  3.000
 N82  H13  CBF  CBG  119.34  3.000
 N82  H13  CBF  CBE  119.52  3.000
 N82  CBG  CBF  CBE  121.15  3.000
 N82  H14  CBG  CBH  119.54  3.000
 N82  H14  CBG  CBF  119.31  3.000
 N82  CBH  CBG  CBF  121.15  3.000
 N82  H15  CBH  CBG  121.04  3.000
 N82  H15  CBH  CBC  121.82  3.000
 N82  CBG  CBH  CBC  117.14  3.000
 N82  H17  CBI  H16  107.97  3.000
 N82  H17  CBI  OBP  109.71  3.000
 N82  H16  CBI  OBP  110.54  3.000
 N82  H17  CBI  CBJ  108.51  3.000
 N82  H16  CBI  CBJ  110.25  3.000
 N82  OBP  CBI  CBJ  109.83  3.000
 N82  H19  CBJ  H18  106.14  3.000
 N82  H19  CBJ  NAG  107.38  3.000
 N82  H18  CBJ  NAG  112.55  3.000
 N82  H19  CBJ  CBI  105.54  3.000
 N82  H18  CBJ  CBI  109.07  3.000
 N82  NAG  CBJ  CBI  115.49  3.000
 N82  OBS  CBM  NAE  123.39  3.000
 N82  NAE  CBM  CBN  113.46  3.000
 N82  OBS  CBM  CBN  123.15  3.000
 N82  H27  CBN  H26  105.46  3.000
 N82  H27  CBN  CBO  110.42  3.000
 N82  H26  CBN  CBO  110.30  3.000
 N82  H27  CBN  CBM  109.18  3.000
 N82  H26  CBN  CBM  107.77  3.000
 N82  CBO  CBN  CBM  113.38  3.000
 N82  H30  CBO  H29  108.01  3.000
 N82  H30  CBO  H28  107.73  3.000
 N82  H29  CBO  H28  107.75  3.000
 N82  H30  CBO  CBN  111.61  3.000
 N82  H29  CBO  CBN  111.65  3.000
 N82  H28  CBO  CBN  109.93  3.000
 N82  H31  NAC  CAL  125.45  3.000
 N82  H31  NAC  C4   125.24  3.000
 N82  CAL  NAC  C4   109.30  3.000
 N82  H32  NAD  CAO  113.79  3.000
 N82  H32  NAD  C6   114.39  3.000
 N82  CAO  NAD  C6   131.73  3.000
 N82  H33  NAE  CBM  116.56  3.000
 N82  H33  NAE  CAV  115.73  3.000
 N82  CBM  NAE  CAV  126.90  3.000
 N82  CBD  NAF  CBA  112.10  3.000
 N82  CBD  NAF  CAZ  124.54  3.000
 N82  CBA  NAF  CAZ  123.28  3.000
 N82  CBL  NAG  CBK  110.31  3.000
 N82  CBL  NAG  CBJ  110.23  3.000
 N82  CBK  NAG  CBJ  113.93  3.000
 N82  CBI  OBP  CAW  119.66  3.000
 N82  H22  CBK  H21  107.45  3.000
 N82  H22  CBK  H20  107.90  3.000
 N82  H21  CBK  H20  107.32  3.000
 N82  H22  CBK  NAG  113.10  3.000
 N82  H21  CBK  NAG  109.21  3.000
 N82  H20  CBK  NAG  111.62  3.000
 N82  H25  CBL  H24  107.57  3.000
 N82  H25  CBL  H23  107.78  3.000
 N82  H24  CBL  H23  107.69  3.000
 N82  H25  CBL  NAG  109.92  3.000
 N82  H24  CBL  NAG  113.40  3.000
 N82  H23  CBL  NAG  110.29  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
 N82  CONST_01  CAM  CAL  NAC  C4      0.00   0.0  0
 N82  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 N82  CONST_03  CAL  CAM  C5   C4      0.00   0.0  0
 N82  CONST_04  CAN  CAM  C5   C4    180.00   0.0  0
 N82  CONST_05  N1   C6   C5   C4      0.00   0.0  0
 N82  CONST_06  NAC  CAL  CAM  C5      0.00   0.0  0
 N82  CONST_09  CAL  NAC  C4   C5      0.00   0.0  0
 N82  CONST_10  C2   N3   C4   C5      0.00   0.0  0
 N82  CONST_11  C2   N1   C6   C5      0.00   0.0  0
 N82  CONST_12  CAL  CAM  C5   C6    180.00   0.0  0
 N82  CONST_13  CAN  CAM  C5   C6      0.00   0.0  0
 N82  CONST_14  NAC  C4   C5   C6    180.00   0.0  0
 N82  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 N82  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 N82  CONST_17  CAM  C5   C6   N1    180.00   0.0  0
 N82  CONST_18  CAL  NAC  C4   N3    180.00   0.0  0
 N82  CONST_19  CAM  C5   C4   N3    180.00   0.0  0
 N82  CONST_20  NAC  C4   N3   C2    180.00   0.0  0
 N82  CONST_23  CAV  CAU  CAN  CAM   180.00   0.0  0
 N82  CONST_24  CAX  CAY  CAN  CAM   180.00   0.0  0
 N82  CONST_25  NAC  C4   C5   CAM     0.00   0.0  0
 N82  CONST_26  CAW  CAV  CAU  CAN     0.00   0.0  0
 N82  CONST_27  NAC  CAL  CAM  CAN   180.00   0.0  0
 N82  CONST_28  CAW  CAX  CAY  CAN     0.00   0.0  0
 N82  CONST_29  CAR  CAQ  CAP  CAO     0.00   0.0  0
 N82  CONST_30  CAR  CAS  CAT  CAO     0.00   0.0  0
 N82  CONST_31  CAS  CAR  CAQ  CAP     0.00   0.0  0
 N82  CONST_32  CAS  CAT  CAO  CAP     0.00   0.0  0
 N82  CONST_33  CAT  CAO  CAP  CAQ     0.00   0.0  0
 N82  CONST_34  CAT  CAS  CAR  CAQ     0.00   0.0  0
 N82  CONST_35  CAX  CAW  CAV  CAU     0.00   0.0  0
 N82  CONST_36  CAX  CAY  CAN  CAU     0.00   0.0  0
 N82  CONST_37  CAY  CAN  CAU  CAV     0.00   0.0  0
 N82  CONST_38  CAY  CAX  CAW  CAV     0.00   0.0  0
 N82  CONST_39  CBG  CBF  CBE  CBB     0.00   0.0  0
 N82  CONST_40  CBG  CBH  CBC  CBB     0.00   0.0  0
 N82  CONST_41  CBF  CBE  CBB  CBC     0.00   0.0  0
 N82  CONST_42  CBF  CBG  CBH  CBC     0.00   0.0  0
 N82  CONST_43  CBH  CBG  CBF  CBE     0.00   0.0  0
 N82  CONST_44  CBH  CBC  CBB  CBE     0.00   0.0  0
 N82  CONST_45  CBD  NAF  CBA  CBB     0.00   0.0  0
 N82  CONST_46  NAD  C6   C5   C4    180.00   0.0  0
 N82  CONST_47  NAD  C6   N1   C2    180.00   0.0  0
 N82  CONST_48  NAD  C6   C5   CAM     0.00   0.0  0
 N82  CONST_49  NAE  CAV  CAU  CAN   180.00   0.0  0
 N82  CONST_50  CAZ  CAR  CAQ  CAP   180.00   0.0  0
 N82  CONST_51  NAD  CAO  CAP  CAQ   180.00   0.0  0
 N82  CONST_52  NAD  CAO  CAT  CAS   180.00   0.0  0
 N82  CONST_53  CAZ  CAR  CAS  CAT   180.00   0.0  0
 N82  CONST_54  OBP  CAW  CAV  CAU   180.00   0.0  0
 N82  CONST_55  NAE  CAV  CAW  CAX   180.00   0.0  0
 N82  CONST_56  OBP  CAW  CAX  CAY   180.00   0.0  0
 N82  CONST_57  CBB  CBA  NAF  CAZ   180.00   0.0  0
 N82  CONST_58  OBQ  CBA  NAF  CBD   180.00   0.0  0
 N82  CONST_59  H2   CAL  NAC  C4    180.00   0.0  0
 N82  CONST_60  H1   C2   N3   C4    180.00   0.0  0
 N82  CONST_61  H31  NAC  C4   C5    180.00   0.0  0
 N82  CONST_62  H7   CAU  CAN  CAM     0.00   0.0  0
 N82  CONST_63  H9   CAY  CAN  CAM     0.00   0.0  0
 N82  CONST_64  H8   CAX  CAY  CAN   180.00   0.0  0
 N82  CONST_65  H4   CAQ  CAP  CAO   180.00   0.0  0
 N82  CONST_66  H5   CAS  CAT  CAO   180.00   0.0  0
 N82  CONST_67  H6   CAT  CAO  CAP   180.00   0.0  0
 N82  CONST_68  H3   CAP  CAQ  CAR   180.00   0.0  0
 N82  CONST_69  H12  CBE  CBB  CBA     0.00   0.0  0
 N82  CONST_70  H13  CBF  CBE  CBB   180.00   0.0  0
 N82  CONST_71  H15  CBH  CBC  CBB   180.00   0.0  0
 N82  CONST_72  H14  CBG  CBH  CBC   180.00   0.0  0
 N82  CONST_75  OBQ  CBA  NAF  CAZ     0.00   0.0  0
 N82  CONST_77  CBN  CBM  NAE  CAV   180.00   0.0  0
 N82  CONST_78  OBS  CBM  NAE  CAV     0.00   0.0  0
 N82  Var_01    CAO  NAD  C6   C5    179.69  30.0  2
 N82  Var_02    CAP  CAO  NAD  C6   -174.33  30.0  2
 N82  Var_03    NAF  CAZ  CAR  CAQ   103.59  30.0  2
 N82  Var_04    CBA  NAF  CAZ  CAR   -77.08  30.0  3
 N82  Var_05    CBJ  CBI  OBP  CAW   179.28  30.0  3
 N82  Var_06    CBK  NAG  CBJ  CBI   -70.21  30.0  2
 N82  Var_07    OBS  CBM  CBN  CBO    11.34  30.0  3
 N82  Var_08    OBP  CBI  CBJ  NAG    78.78  30.0  1
 N82  Var_09    H20  CBK  NAG  CBJ    65.17  30.0  3
 N82  Var_10    H23  CBL  NAG  CBJ   -56.98  30.0  3
 N82  Var_11    H28  CBO  CBN  CBM   179.89  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
 N82  plan-1  CAO  0.020
 N82  plan-1  CAP  0.020
 N82  plan-1  CAQ  0.020
 N82  plan-1  CAR  0.020
 N82  plan-1  CAS  0.020
 N82  plan-1  CAT  0.020
 N82  plan-1  CAZ  0.020
 N82  plan-1  NAD  0.020
 N82  plan-1  H3   0.020
 N82  plan-1  H4   0.020
 N82  plan-1  H5   0.020
 N82  plan-1  H6   0.020
 N82  plan-2  CAM  0.020
 N82  plan-2  CAN  0.020
 N82  plan-2  CAU  0.020
 N82  plan-2  CAV  0.020
 N82  plan-2  CAW  0.020
 N82  plan-2  CAX  0.020
 N82  plan-2  CAY  0.020
 N82  plan-2  NAE  0.020
 N82  plan-2  OBP  0.020
 N82  plan-2  H7   0.020
 N82  plan-2  H8   0.020
 N82  plan-2  H9   0.020
 N82  plan-3  CAZ  0.020
 N82  plan-3  CBA  0.020
 N82  plan-3  CBB  0.020
 N82  plan-3  CBC  0.020
 N82  plan-3  CBD  0.020
 N82  plan-3  CBE  0.020
 N82  plan-3  CBF  0.020
 N82  plan-3  CBG  0.020
 N82  plan-3  CBH  0.020
 N82  plan-3  NAF  0.020
 N82  plan-3  OBR  0.020
 N82  plan-3  H12  0.020
 N82  plan-3  H13  0.020
 N82  plan-3  H14  0.020
 N82  plan-3  H15  0.020
 N82  plan-3  OBQ  0.020
 N82  plan-4  C4   0.020
 N82  plan-4  C5   0.020
 N82  plan-4  C6   0.020
 N82  plan-4  N1   0.020
 N82  plan-4  N3   0.020
 N82  plan-4  C2   0.020
 N82  plan-4  CAL  0.020
 N82  plan-4  CAM  0.020
 N82  plan-4  CAN  0.020
 N82  plan-4  NAC  0.020
 N82  plan-4  NAD  0.020
 N82  plan-4  H1   0.020
 N82  plan-4  H2   0.020
 N82  plan-4  H31  0.020
 N82  plan-5  CAV  0.020
 N82  plan-5  CBM  0.020
 N82  plan-5  CBN  0.020
 N82  plan-5  NAE  0.020
 N82  plan-5  OBS  0.020
 N82  plan-5  H33  0.020

