# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  9 14:38:37 2022
#   Inital geometry file: a 303 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-2-[2-[4-[3-methoxy-4-[[4-[[2-(methylcarbamoyl)phenyl]amino]-5-(trifluoromethyl)pyridin-2-yl]amino]phenyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)N4CCN(CC4)CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)C(C)(C)C)ncc2C(F)(F)F
#
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
 7QB  7QB  "(2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide"
  ligand  129  70  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7QB
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
 7QB  N1   N  NH1   0  -0.821  57.9262  -18.6833  21.5276
 7QB  N3   N  NT    0  -0.524  50.8165  -15.5353  20.7196
 7QB  C4   C  CR16  0  -0.257  57.2869  -14.5465  21.8067
 7QB  C5   C  CR16  0  -0.251  57.0401  -15.2217  20.6179
 7QB  C6   C  CR16  0  -0.300  57.2407  -16.5859  20.5312
 7QB  C7   C  CR6   0   0.338  57.6729  -17.3214  21.6392
 7QB  C8   C  CR6   0   0.472  57.1828  -19.5833  20.8010
 7QB  C10  C  CR6   0   0.501  55.1465  -20.2659  19.7139
 7QB  C13  C  CR16  0  -0.399  51.2771  -17.9186  20.9482
 7QB  C15  C  CR16  0  -0.499  52.5662  -16.5813  19.4211
 7QB  C17  C  CH3   0  -0.445  54.5980  -16.4549  17.4927
 7QB  C21  C  C     0   0.518  47.6650  -11.3610  20.9626
 7QB  C22  C  CH1   0  -0.120  45.9144  -11.6902  19.3147
 7QB  C24  C  CH2   0  -0.288  44.4030   -9.1103  19.0226
 7QB  C26  C  CH2   0  -0.514  42.4715   -8.4826  20.2300
 7QB  C28  C  C     0   0.566  41.8588  -10.8527  20.7978
 7QB  C48  C  CR6   0  -0.427  57.7411  -20.8179  20.3885
 7QB  C3   C  CR16  0  -0.291  57.7204  -15.2629  22.9066
 7QB  C2   C  CR6   0  -0.118  57.9010  -16.6463  22.8532
 7QB  C1   C  C     0   0.545  58.3778  -17.3899  24.0559
 7QB  O    O  O     0  -0.502  59.1087  -18.3758  23.9597
 7QB  N    N  NH1   0  -0.623  57.9726  -16.9255  25.2431
 7QB  C    C  CH3   0  -0.514  58.3880  -17.5276  26.4883
 7QB  C47  C  CR16  0  -0.088  56.9278  -21.6777  19.6665
 7QB  N9   N  N     0  -0.473  55.6780  -21.4295  19.3210
 7QB  C9   C  CR16  0  -0.458  55.8627  -19.3288  20.4647
 7QB  N2   N  NH1   0  -0.732  53.8550  -20.0617  19.3580
 7QB  C11  C  CR6   0   0.153  53.0918  -18.9273  19.6970
 7QB  C16  C  CR6   0   0.404  53.3252  -17.6887  19.0738
 7QB  O1   O  O2    0  -0.458  54.3166  -17.6631  18.1692
 7QB  C14  C  CR6   0   0.415  51.5271  -16.6728  20.3638
 7QB  C12  C  CR16  0  -0.252  52.0698  -19.0099  20.6250
 7QB  C46  C  CH2   0  -0.312  50.3818  -14.6131  19.6831
 7QB  C45  C  CH2   0  -0.294  50.0968  -13.2453  20.2684
 7QB  N4   N  NT    0  -0.449  49.1072  -13.3410  21.3256
 7QB  C19  C  CH2   0  -0.277  49.5720  -14.2383  22.3644
 7QB  C18  C  CH2   0  -0.313  49.8589  -15.6184  21.8027
 7QB  O2   O  O     0  -0.497  47.4306  -10.1645  21.0729
 7QB  N5   N  NH1   0  -0.635  47.0047  -12.1677  20.1253
 7QB  C41  C  CT    0  -0.137  45.4966  -12.7423  18.2534
 7QB  C44  C  CH3   0  -0.643  46.7236  -13.0763  17.3971
 7QB  C43  C  CH3   0  -0.645  44.9461  -14.0295  18.8699
 7QB  C42  C  CH3   0  -0.659  44.4297  -12.1327  17.3416
 7QB  C23  C  C     0   0.568  44.7641  -11.2905  20.2434
 7QB  O3   O  O     0  -0.490  44.4676  -11.9935  21.2003
 7QB  N6   N  NR5   0  -0.479  44.0770  -10.1669  19.9747
 7QB  C27  C  CR15  0  -0.169  42.9620   -9.8055  20.8303
 7QB  C25  C  CR15  0   0.001  43.7366   -7.8858  19.6248
 7QB  O4   O  OH1   0  -0.663  44.6016   -7.3684  20.6096
 7QB  N7   N  NH1   0  -0.640  41.1936  -10.9946  21.9540
 7QB  C29  C  CH1   0  -0.144  39.9967  -11.8024  22.0715
 7QB  C30  C  CH3   0  -0.670  39.6798  -12.0281  23.5455
 7QB  C31  C  CR6   0   0.137  38.8192  -11.1715  21.3600
 7QB  C36  C  CR16  0  -0.286  38.5758   -9.8036  21.4454
 7QB  C35  C  CR16  0  -0.291  37.4710   -9.2405  20.8303
 7QB  C34  C  CR6   0   0.080  36.5742  -10.0313  20.1083
 7QB  C33  C  CR16  0  -0.291  36.8241  -11.4004  20.0171
 7QB  C32  C  CR16  0  -0.294  37.9304  -11.9591  20.6391
 7QB  C37  C  CR5   0  -0.309  35.4095   -9.4366  19.4518
 7QB  C39  C  CR5   0   0.321  34.1094   -9.8658  19.4169
 7QB  C40  C  CH3   0  -0.742  33.5580  -11.0741  20.0972
 7QB  N8   N  N     0  -0.370  33.2619   -9.0659  18.6988
 7QB  C38  C  CR15  0  -0.224  33.8777   -8.0485  18.1936
 7QB  S    S  S2    0   0.221  35.5517   -7.9738  18.5458
 7QB  H1   H  HNH1  0   0.414  58.5779  -19.0330  22.2197
 7QB  H2   H  HCR6  0   0.260  57.1563  -13.4751  21.8715
 7QB  H3   H  HCR6  0   0.266  56.7137  -14.6789  19.7402
 7QB  H4   H  HCR6  0   0.284  57.0777  -17.0874  19.5866
 7QB  H5   H  HCR6  0   0.264  50.4712  -18.0600  21.6529
 7QB  H6   H  HCR6  0   0.285  52.7920  -15.6227  18.9773
 7QB  H7   H  HCH3  0   0.261  55.4061  -16.6725  16.7989
 7QB  H8   H  HCH3  0   0.232  53.7351  -16.0934  16.9272
 7QB  H9   H  HCH3  0   0.232  54.9258  -15.6682  18.1773
 7QB  H12  H  HCH1  0   0.269  46.2667  -10.8200  18.7560
 7QB  H13  H  HCH2  0   0.253  43.9838   -9.3182  18.0360
 7QB  H14  H  HCH2  0   0.266  45.4779   -8.9717  18.9159
 7QB  H15  H  HCH2  0   0.275  41.9987   -7.8386  20.9720
 7QB  H16  H  HCH2  0   0.258  41.7430   -8.6672  19.4371
 7QB  H17  H  HCR6  0   0.264  57.9411  -14.7286  23.8222
 7QB  H18  H  HNH1  0   0.412  57.2771  -16.1995  25.2820
 7QB  H19  H  HCH3  0   0.252  57.9943  -16.9294  27.3047
 7QB  H20  H  HCH3  0   0.240  58.0124  -18.5464  26.5947
 7QB  H21  H  HCH3  0   0.243  59.4738  -17.5513  26.5733
 7QB  H22  H  HCR6  0   0.271  57.3148  -22.6333  19.3321
 7QB  H23  H  HCR6  0   0.292  55.3776  -18.4261  20.8059
 7QB  H24  H  HNH1  0   0.389  53.3918  -20.8438  18.9206
 7QB  H25  H  HCR6  0   0.259  51.8753  -19.9645  21.0985
 7QB  H26  H  HCH2  0   0.226  49.4753  -14.9902  19.1864
 7QB  H27  H  HCH2  0   0.259  51.1461  -14.5031  18.9174
 7QB  H28  H  HCH2  0   0.216  51.0352  -12.7995  20.6359
 7QB  H29  H  HCH2  0   0.250  49.7225  -12.5992  19.4713
 7QB  H31  H  HCH2  0   0.205  50.4813  -13.8577  22.8564
 7QB  H32  H  HCH2  0   0.249  48.8002  -14.3314  23.1310
 7QB  H33  H  HCH2  0   0.218  48.9187  -16.0905  21.4814
 7QB  H34  H  HCH2  0   0.255  50.2694  -16.2215  22.6122
 7QB  H35  H  HNH1  0   0.400  47.2359  -13.1505  20.1713
 7QB  H36  H  HCH3  0   0.234  47.4935  -13.6145  17.9525
 7QB  H37  H  HCH3  0   0.234  46.4269  -13.7124  16.5615
 7QB  H38  H  HCH3  0   0.229  47.1768  -12.1735  16.9831
 7QB  H39  H  HCH3  0   0.235  44.0071  -13.8651  19.3965
 7QB  H40  H  HCH3  0   0.230  44.7547  -14.7524  18.0750
 7QB  H41  H  HCH3  0   0.226  45.6438  -14.5006  19.5651
 7QB  H42  H  HCH3  0   0.239  43.5178  -11.8754  17.8816
 7QB  H43  H  HCH3  0   0.230  44.7972  -11.2324  16.8452
 7QB  H44  H  HCH3  0   0.238  44.1583  -12.8478  16.5635
 7QB  H45  H  HCR5  0   0.274  43.3063   -9.6539  21.8584
 7QB  H46  H  HCR5  0   0.244  43.5092   -7.1407  18.8542
 7QB  H47  H  HOH1  0   0.452  44.1440   -6.6602  21.0743
 7QB  H48  H  HNH1  0   0.405  41.4925  -10.4624  22.7568
 7QB  H49  H  HCH1  0   0.262  40.1930  -12.7739  21.6101
 7QB  H50  H  HCH3  0   0.250  38.7971  -12.6575  23.6461
 7QB  H51  H  HCH3  0   0.246  40.5102  -12.5230  24.0501
 7QB  H52  H  HCH3  0   0.235  39.4783  -11.0833  24.0534
 7QB  H53  H  HCR6  0   0.251  39.2537   -9.1644  21.9985
 7QB  H54  H  HCR6  0   0.254  37.2965   -8.1753  20.9250
 7QB  H55  H  HCR6  0   0.261  36.1653  -12.0316  19.4345
 7QB  H56  H  HCR6  0   0.253  38.1099  -13.0241  20.5471
 7QB  H57  H  HCH3  0   0.255  32.5691  -10.8590  20.5010
 7QB  H58  H  HCH3  0   0.253  33.4507  -11.9088  19.4017
 7QB  H59  H  HCH3  0   0.248  34.1951  -11.4071  20.9145
 7QB  H60  H  HCR5  0   0.299  33.3979   -7.2867  17.5942
 7QB  C49  C  CT    0   1.069  59.1567  -21.1741  20.6682
 7QB  C20  C  CH2   0  -0.387  48.7095  -12.0478  21.8260
 7QB  F2   F  F     0  -0.326  59.4242  -21.2422  21.9891
 7QB  F    F  F     0  -0.302  59.4943  -22.3637  20.1604
 7QB  F1   F  F     0  -0.316  60.0250  -20.2797  20.1654
 7QB  O5   O  O     0  -0.476  41.5656  -11.4556  19.7781
 7QB  H10  H  HCH2  0   0.241  49.5508  -11.3540  21.9645
 7QB  H11  H  HCH2  0   0.278  48.2519  -12.1719  22.8126

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
 7QB  C17  O1   single    1.413  0.020  1.413
 7QB  C44  C41  single    1.533  0.020  1.533
 7QB  C42  C41  single    1.530  0.020  1.530
 7QB  O1   C16  single    1.342  0.020  1.342
 7QB  C41  C43  single    1.530  0.020  1.530
 7QB  C41  C22  single    1.552  0.020  1.552
 7QB  C16  C15  aromatic  1.387  0.020  1.387
 7QB  C16  C11  aromatic  1.406  0.020  1.406
 7QB  C24  C25  single    1.519  0.020  1.519
 7QB  C24  N6   single    1.459  0.020  1.459
 7QB  C15  C14  aromatic  1.406  0.020  1.406
 7QB  C22  N5   single    1.440  0.020  1.440
 7QB  C22  C23  single    1.531  0.020  1.531
 7QB  C46  C45  single    1.515  0.020  1.515
 7QB  C46  N3   single    1.454  0.020  1.454
 7QB  N9   C47  aromatic  1.320  0.020  1.320
 7QB  N9   C10  aromatic  1.338  0.020  1.338
 7QB  N2   C11  single    1.409  0.020  1.409
 7QB  N2   C10  single    1.355  0.020  1.355
 7QB  C45  N4   single    1.451  0.020  1.451
 7QB  C25  C26  single    1.524  0.020  1.524
 7QB  C25  O4   single    1.409  0.020  1.409
 7QB  C11  C12  aromatic  1.383  0.020  1.383
 7QB  N6   C23  single    1.344  0.020  1.344
 7QB  N6   C27  single    1.451  0.020  1.451
 7QB  N5   C21  single    1.337  0.020  1.337
 7QB  O5   C28  double    1.220  0.020  1.220
 7QB  C47  C48  aromatic  1.386  0.020  1.386
 7QB  O2   C21  double    1.224  0.020  1.224
 7QB  C23  O3   double    1.224  0.020  1.224
 7QB  C10  C9   aromatic  1.398  0.020  1.398
 7QB  C14  N3   single    1.388  0.020  1.388
 7QB  C14  C13  aromatic  1.399  0.020  1.399
 7QB  C21  C20  single    1.519  0.020  1.519
 7QB  C26  C27  single    1.533  0.020  1.533
 7QB  N3   C18  single    1.448  0.020  1.448
 7QB  S    C38  aromatic  1.712  0.020  1.712
 7QB  S    C37  aromatic  1.727  0.020  1.727
 7QB  N4   C20  single    1.442  0.020  1.442
 7QB  N4   C19  single    1.449  0.020  1.449
 7QB  C38  N8   aromatic  1.292  0.020  1.292
 7QB  C27  C28  single    1.521  0.020  1.521
 7QB  F    C49  single    1.337  0.020  1.337
 7QB  C28  N7   single    1.341  0.020  1.341
 7QB  C12  C13  aromatic  1.387  0.020  1.387
 7QB  C48  C49  single    1.486  0.020  1.486
 7QB  C48  C8   aromatic  1.416  0.020  1.416
 7QB  C9   C8   aromatic  1.386  0.020  1.386
 7QB  N8   C39  aromatic  1.369  0.020  1.369
 7QB  C37  C34  single    1.463  0.020  1.463
 7QB  C37  C39  aromatic  1.370  0.020  1.370
 7QB  C49  F1   single    1.344  0.020  1.344
 7QB  C49  F2   single    1.349  0.020  1.349
 7QB  C18  C19  single    1.517  0.020  1.517
 7QB  C8   N1   single    1.375  0.020  1.375
 7QB  C34  C35  aromatic  1.397  0.020  1.397
 7QB  C34  C33  aromatic  1.395  0.020  1.395
 7QB  C35  C36  aromatic  1.384  0.020  1.384
 7QB  C33  C32  aromatic  1.387  0.020  1.387
 7QB  C39  C40  single    1.492  0.020  1.492
 7QB  C36  C31  aromatic  1.392  0.020  1.392
 7QB  C32  C31  aromatic  1.389  0.020  1.389
 7QB  N7   C29  single    1.449  0.020  1.449
 7QB  C31  C29  single    1.514  0.020  1.514
 7QB  C29  C30  single    1.525  0.020  1.525
 7QB  N1   C7   single    1.390  0.020  1.390
 7QB  C6   C7   aromatic  1.398  0.020  1.398
 7QB  C6   C5   aromatic  1.382  0.020  1.382
 7QB  C7   C2   aromatic  1.408  0.020  1.408
 7QB  C5   C4   aromatic  1.389  0.020  1.389
 7QB  C2   C1   single    1.492  0.020  1.492
 7QB  C2   C3   aromatic  1.396  0.020  1.396
 7QB  C4   C3   aromatic  1.382  0.020  1.382
 7QB  O    C1   double    1.231  0.020  1.231
 7QB  C1   N    single    1.338  0.020  1.338
 7QB  N    C    single    1.444  0.020  1.444
 7QB  N1   H1   single    0.860  0.020  1.020
 7QB  C4   H2   single    0.930  0.020  1.080
 7QB  C5   H3   single    0.930  0.020  1.080
 7QB  C6   H4   single    0.930  0.020  1.080
 7QB  C13  H5   single    0.930  0.020  1.080
 7QB  C15  H6   single    0.930  0.020  1.080
 7QB  C17  H7   single    0.970  0.020  1.090
 7QB  C17  H8   single    0.970  0.020  1.090
 7QB  C17  H9   single    0.970  0.020  1.090
 7QB  C20  H10  single    0.970  0.020  1.090
 7QB  C20  H11  single    0.970  0.020  1.090
 7QB  C22  H12  single    0.970  0.020  1.090
 7QB  C24  H13  single    0.970  0.020  1.090
 7QB  C24  H14  single    0.970  0.020  1.090
 7QB  C26  H15  single    0.970  0.020  1.090
 7QB  C26  H16  single    0.970  0.020  1.090
 7QB  C3   H17  single    0.930  0.020  1.080
 7QB  N    H18  single    0.860  0.020  1.020
 7QB  C    H19  single    0.970  0.020  1.090
 7QB  C    H20  single    0.970  0.020  1.090
 7QB  C    H21  single    0.970  0.020  1.090
 7QB  C47  H22  single    0.930  0.020  1.080
 7QB  C9   H23  single    0.930  0.020  1.080
 7QB  N2   H24  single    0.860  0.020  1.020
 7QB  C12  H25  single    0.930  0.020  1.080
 7QB  C46  H26  single    0.970  0.020  1.090
 7QB  C46  H27  single    0.970  0.020  1.090
 7QB  C45  H28  single    0.970  0.020  1.090
 7QB  C45  H29  single    0.970  0.020  1.090
 7QB  C19  H31  single    0.970  0.020  1.090
 7QB  C19  H32  single    0.970  0.020  1.090
 7QB  C18  H33  single    0.970  0.020  1.090
 7QB  C18  H34  single    0.970  0.020  1.090
 7QB  N5   H35  single    0.860  0.020  1.020
 7QB  C44  H36  single    0.970  0.020  1.090
 7QB  C44  H37  single    0.970  0.020  1.090
 7QB  C44  H38  single    0.970  0.020  1.090
 7QB  C43  H39  single    0.970  0.020  1.090
 7QB  C43  H40  single    0.970  0.020  1.090
 7QB  C43  H41  single    0.970  0.020  1.090
 7QB  C42  H42  single    0.970  0.020  1.090
 7QB  C42  H43  single    0.970  0.020  1.090
 7QB  C42  H44  single    0.970  0.020  1.090
 7QB  C27  H45  single    0.970  0.020  1.090
 7QB  C25  H46  single    0.970  0.020  1.090
 7QB  O4   H47  single    0.850  0.020  0.980
 7QB  N7   H48  single    0.860  0.020  1.020
 7QB  C29  H49  single    0.970  0.020  1.090
 7QB  C30  H50  single    0.970  0.020  1.090
 7QB  C30  H51  single    0.970  0.020  1.090
 7QB  C30  H52  single    0.970  0.020  1.090
 7QB  C36  H53  single    0.930  0.020  1.080
 7QB  C35  H54  single    0.930  0.020  1.080
 7QB  C33  H55  single    0.930  0.020  1.080
 7QB  C32  H56  single    0.930  0.020  1.080
 7QB  C40  H57  single    0.970  0.020  1.090
 7QB  C40  H58  single    0.970  0.020  1.090
 7QB  C40  H59  single    0.970  0.020  1.090
 7QB  C38  H60  single    0.930  0.020  1.080

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
 7QB  H1   N1   C8   118.88  3.000
 7QB  H1   N1   C7   113.62  3.000
 7QB  C8   N1   C7   125.83  3.000
 7QB  C18  N3   C46  111.83  3.000
 7QB  C18  N3   C14  118.90  3.000
 7QB  C46  N3   C14  119.36  3.000
 7QB  H2   C4   C3   120.24  3.000
 7QB  H2   C4   C5   120.75  3.000
 7QB  C3   C4   C5   119.00  3.000
 7QB  H3   C5   C6   119.21  3.000
 7QB  H3   C5   C4   120.25  3.000
 7QB  C6   C5   C4   120.52  3.000
 7QB  H4   C6   C7   119.65  3.000
 7QB  H4   C6   C5   119.38  3.000
 7QB  C7   C6   C5   120.96  3.000
 7QB  C2   C7   C6   118.76  3.000
 7QB  C2   C7   N1   120.65  3.000
 7QB  C6   C7   N1   120.54  3.000
 7QB  C9   C8   C48  117.71  3.000
 7QB  C9   C8   N1   121.54  3.000
 7QB  C48  C8   N1   120.75  3.000
 7QB  N2   C10  C9   121.88  3.000
 7QB  C9   C10  N9   122.48  3.000
 7QB  N2   C10  N9   115.62  3.000
 7QB  H5   C13  C12  118.40  3.000
 7QB  H5   C13  C14  121.51  3.000
 7QB  C12  C13  C14  120.09  3.000
 7QB  H6   C15  C14  119.19  3.000
 7QB  H6   C15  C16  119.43  3.000
 7QB  C14  C15  C16  121.37  3.000
 7QB  H9   C17  H8   108.83  3.000
 7QB  H9   C17  H7   108.71  3.000
 7QB  H8   C17  H7   108.83  3.000
 7QB  H9   C17  O1   112.04  3.000
 7QB  H8   C17  O1   111.91  3.000
 7QB  H7   C17  O1   106.41  3.000
 7QB  N5   C21  O2   123.47  3.000
 7QB  O2   C21  C20  121.49  3.000
 7QB  N5   C21  C20  115.00  3.000
 7QB  H12  C22  C23  110.15  3.000
 7QB  H12  C22  C41  106.09  3.000
 7QB  C23  C22  C41  112.92  3.000
 7QB  H12  C22  N5   107.93  3.000
 7QB  C23  C22  N5   108.30  3.000
 7QB  C41  C22  N5   111.35  3.000
 7QB  H14  C24  H13  108.34  3.000
 7QB  H14  C24  C25  111.68  3.000
 7QB  H13  C24  C25  110.08  3.000
 7QB  H14  C24  N6   112.13  3.000
 7QB  H13  C24  N6   111.46  3.000
 7QB  C25  C24  N6   103.13  3.000
 7QB  H16  C26  H15  107.73  3.000
 7QB  H16  C26  C25  109.36  3.000
 7QB  H15  C26  C25  113.51  3.000
 7QB  H16  C26  C27  110.59  3.000
 7QB  H15  C26  C27  112.45  3.000
 7QB  C25  C26  C27  103.16  3.000
 7QB  N7   C28  O5   123.28  3.000
 7QB  N7   C28  C27  114.46  3.000
 7QB  O5   C28  C27  122.15  3.000
 7QB  C47  C48  C49  120.54  3.000
 7QB  C49  C48  C8   121.98  3.000
 7QB  C47  C48  C8   117.45  3.000
 7QB  H17  C3   C2   119.66  3.000
 7QB  H17  C3   C4   118.75  3.000
 7QB  C2   C3   C4   121.57  3.000
 7QB  C1   C2   C3   120.28  3.000
 7QB  C3   C2   C7   119.16  3.000
 7QB  C1   C2   C7   120.52  3.000
 7QB  N    C1   O    121.82  3.000
 7QB  N    C1   C2   116.45  3.000
 7QB  O    C1   C2   121.72  3.000
 7QB  H18  N    C    117.80  3.000
 7QB  H18  N    C1   119.62  3.000
 7QB  C    N    C1   122.23  3.000
 7QB  H21  C    H20  108.38  3.000
 7QB  H21  C    H19  108.34  3.000
 7QB  H20  C    H19  108.43  3.000
 7QB  H21  C    N    111.29  3.000
 7QB  H20  C    N    111.98  3.000
 7QB  H19  C    N    108.31  3.000
 7QB  H22  C47  N9   115.02  3.000
 7QB  H22  C47  C48  119.87  3.000
 7QB  N9   C47  C48  125.10  3.000
 7QB  C47  N9   C10  117.56  3.000
 7QB  H23  C9   C10  119.98  3.000
 7QB  H23  C9   C8   120.31  3.000
 7QB  C10  C9   C8   119.68  3.000
 7QB  H24  N2   C11  118.68  3.000
 7QB  H24  N2   C10  115.77  3.000
 7QB  C11  N2   C10  125.07  3.000
 7QB  C12  C11  C16  118.21  3.000
 7QB  C12  C11  N2   120.91  3.000
 7QB  C16  C11  N2   120.85  3.000
 7QB  O1   C16  C11  115.98  3.000
 7QB  C11  C16  C15  120.10  3.000
 7QB  O1   C16  C15  123.91  3.000
 7QB  C16  O1   C17  119.08  3.000
 7QB  C15  C14  C13  118.05  3.000
 7QB  C13  C14  N3   122.11  3.000
 7QB  C15  C14  N3   119.80  3.000
 7QB  H25  C12  C11  118.60  3.000
 7QB  H25  C12  C13  119.27  3.000
 7QB  C11  C12  C13  122.12  3.000
 7QB  H27  C46  H26  107.21  3.000
 7QB  H27  C46  C45  108.24  3.000
 7QB  H26  C46  C45  109.20  3.000
 7QB  H27  C46  N3   110.86  3.000
 7QB  H26  C46  N3   110.54  3.000
 7QB  C45  C46  N3   110.70  3.000
 7QB  H29  C45  H28  107.21  3.000
 7QB  H29  C45  N4   109.69  3.000
 7QB  H28  C45  N4   111.37  3.000
 7QB  H29  C45  C46  108.46  3.000
 7QB  H28  C45  C46  109.50  3.000
 7QB  N4   C45  C46  110.51  3.000
 7QB  C19  N4   C45  110.14  3.000
 7QB  C19  N4   C20  113.26  3.000
 7QB  C45  N4   C20  112.43  3.000
 7QB  H32  C19  H31  107.42  3.000
 7QB  H32  C19  C18  108.42  3.000
 7QB  H31  C19  C18  108.88  3.000
 7QB  H32  C19  N4   109.23  3.000
 7QB  H31  C19  N4   111.77  3.000
 7QB  C18  C19  N4   111.00  3.000
 7QB  H34  C18  H33  107.55  3.000
 7QB  H34  C18  C19  107.43  3.000
 7QB  H33  C18  C19  109.69  3.000
 7QB  H34  C18  N3   109.77  3.000
 7QB  H33  C18  N3   111.80  3.000
 7QB  C19  C18  N3   110.47  3.000
 7QB  H35  N5   C22  121.42  3.000
 7QB  H35  N5   C21  116.44  3.000
 7QB  C22  N5   C21  121.75  3.000
 7QB  C42  C41  C43  108.94  3.000
 7QB  C43  C41  C44  109.25  3.000
 7QB  C42  C41  C44  108.18  3.000
 7QB  C43  C41  C22  113.07  3.000
 7QB  C42  C41  C22  108.98  3.000
 7QB  C44  C41  C22  108.31  3.000
 7QB  H38  C44  H37  107.73  3.000
 7QB  H38  C44  H36  107.94  3.000
 7QB  H37  C44  H36  107.09  3.000
 7QB  H38  C44  C41  111.34  3.000
 7QB  H37  C44  C41  109.70  3.000
 7QB  H36  C44  C41  112.82  3.000
 7QB  H41  C43  H40  106.86  3.000
 7QB  H41  C43  H39  107.95  3.000
 7QB  H40  C43  H39  107.51  3.000
 7QB  H41  C43  C41  112.94  3.000
 7QB  H40  C43  C41  109.09  3.000
 7QB  H39  C43  C41  112.22  3.000
 7QB  H44  C42  H43  107.45  3.000
 7QB  H44  C42  H42  107.44  3.000
 7QB  H43  C42  H42  108.18  3.000
 7QB  H44  C42  C41  109.71  3.000
 7QB  H43  C42  C41  111.40  3.000
 7QB  H42  C42  C41  112.46  3.000
 7QB  N6   C23  O3   120.83  3.000
 7QB  O3   C23  C22  120.41  3.000
 7QB  N6   C23  C22  118.75  3.000
 7QB  C27  N6   C23  118.89  3.000
 7QB  C27  N6   C24  112.09  3.000
 7QB  C23  N6   C24  128.42  3.000
 7QB  H45  C27  N6   110.28  3.000
 7QB  H45  C27  C28  110.08  3.000
 7QB  N6   C27  C28  111.91  3.000
 7QB  H45  C27  C26  110.42  3.000
 7QB  C28  C27  C26  110.70  3.000
 7QB  N6   C27  C26  103.29  3.000
 7QB  H46  C25  O4   111.67  3.000
 7QB  H46  C25  C26  111.91  3.000
 7QB  O4   C25  C26  112.07  3.000
 7QB  H46  C25  C24  111.13  3.000
 7QB  O4   C25  C24  107.69  3.000
 7QB  C26  C25  C24  101.89  3.000
 7QB  H47  O4   C25  108.40  3.000
 7QB  H48  N7   C29  118.33  3.000
 7QB  H48  N7   C28  118.90  3.000
 7QB  C29  N7   C28  122.58  3.000
 7QB  H49  C29  C31  108.17  3.000
 7QB  H49  C29  C30  108.29  3.000
 7QB  C31  C29  C30  110.76  3.000
 7QB  H49  C29  N7   108.23  3.000
 7QB  C30  C29  N7   109.43  3.000
 7QB  C31  C29  N7   111.85  3.000
 7QB  H52  C30  H51  108.55  3.000
 7QB  H52  C30  H50  107.92  3.000
 7QB  H51  C30  H50  108.20  3.000
 7QB  H52  C30  C29  111.11  3.000
 7QB  H51  C30  C29  110.87  3.000
 7QB  H50  C30  C29  110.09  3.000
 7QB  C32  C31  C36  118.50  3.000
 7QB  C32  C31  C29  120.35  3.000
 7QB  C36  C31  C29  121.12  3.000
 7QB  H53  C36  C35  119.09  3.000
 7QB  H53  C36  C31  120.11  3.000
 7QB  C35  C36  C31  120.80  3.000
 7QB  H54  C35  C34  119.90  3.000
 7QB  H54  C35  C36  119.31  3.000
 7QB  C34  C35  C36  120.78  3.000
 7QB  C37  C34  C33  120.81  3.000
 7QB  C33  C34  C35  118.33  3.000
 7QB  C37  C34  C35  120.86  3.000
 7QB  H55  C33  C32  119.48  3.000
 7QB  H55  C33  C34  119.90  3.000
 7QB  C32  C33  C34  120.60  3.000
 7QB  H56  C32  C33  119.33  3.000
 7QB  H56  C32  C31  119.68  3.000
 7QB  C33  C32  C31  120.98  3.000
 7QB  S    C37  C39  109.29  3.000
 7QB  C39  C37  C34  129.77  3.000
 7QB  S    C37  C34  120.94  3.000
 7QB  N8   C39  C40  118.92  3.000
 7QB  C40  C39  C37  126.36  3.000
 7QB  N8   C39  C37  114.71  3.000
 7QB  H59  C40  H58  107.57  3.000
 7QB  H59  C40  H57  108.26  3.000
 7QB  H58  C40  H57  107.33  3.000
 7QB  H59  C40  C39  111.95  3.000
 7QB  H58  C40  C39  111.40  3.000
 7QB  H57  C40  C39  110.15  3.000
 7QB  C38  N8   C39  111.73  3.000
 7QB  H60  C38  S    121.13  3.000
 7QB  H60  C38  N8   124.05  3.000
 7QB  S    C38  N8   114.83  3.000
 7QB  C38  S    C37   89.45  3.000
 7QB  C48  C49  F1   112.67  3.000
 7QB  F1   C49  F    106.68  3.000
 7QB  C48  C49  F    112.48  3.000
 7QB  F1   C49  F2   105.76  3.000
 7QB  C48  C49  F2   112.65  3.000
 7QB  F    C49  F2   106.07  3.000
 7QB  H11  C20  H10  106.14  3.000
 7QB  H11  C20  N4   109.04  3.000
 7QB  H10  C20  N4   113.49  3.000
 7QB  H11  C20  C21  106.02  3.000
 7QB  H10  C20  C21  108.20  3.000
 7QB  N4   C20  C21  113.44  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
 7QB  CONST_01   C7   C6   C5   C4      0.00   0.0  0
 7QB  CONST_02   C7   C2   C3   C4      0.00   0.0  0
 7QB  CONST_03   C2   C7   C6   C5      0.00   0.0  0
 7QB  CONST_04   C2   C3   C4   C5      0.00   0.0  0
 7QB  CONST_05   C3   C2   C7   C6      0.00   0.0  0
 7QB  CONST_06   C3   C4   C5   C6      0.00   0.0  0
 7QB  CONST_07   N9   C47  C48  C8      0.00   0.0  0
 7QB  CONST_08   N9   C10  C9   C8      0.00   0.0  0
 7QB  CONST_09   C48  C47  N9   C10     0.00   0.0  0
 7QB  CONST_10   C48  C8   C9   C10     0.00   0.0  0
 7QB  CONST_11   C16  C15  C14  C13     0.00   0.0  0
 7QB  CONST_12   C16  C11  C12  C13     0.00   0.0  0
 7QB  CONST_13   C12  C11  C16  C15     0.00   0.0  0
 7QB  CONST_14   C12  C13  C14  C15     0.00   0.0  0
 7QB  CONST_15   C9   C10  N9   C47     0.00   0.0  0
 7QB  CONST_16   C9   C8   C48  C47     0.00   0.0  0
 7QB  CONST_17   C14  C15  C16  C11     0.00   0.0  0
 7QB  CONST_18   C14  C13  C12  C11     0.00   0.0  0
 7QB  CONST_19   C34  C35  C36  C31     0.00   0.0  0
 7QB  CONST_20   C34  C33  C32  C31     0.00   0.0  0
 7QB  CONST_21   C37  C34  C35  C36   180.00   0.0  0
 7QB  CONST_22   C33  C34  C35  C36     0.00   0.0  0
 7QB  CONST_23   C33  C32  C31  C36     0.00   0.0  0
 7QB  CONST_26   C32  C33  C34  C35     0.00   0.0  0
 7QB  CONST_27   C32  C31  C36  C35     0.00   0.0  0
 7QB  CONST_28   C38  S    C37  C34   180.00   0.0  0
 7QB  CONST_29   N8   C39  C37  C34   180.00   0.0  0
 7QB  CONST_32   C37  C34  C33  C32   180.00   0.0  0
 7QB  CONST_33   N8   C38  S    C37     0.00   0.0  0
 7QB  CONST_34   C38  N8   C39  C37     0.00   0.0  0
 7QB  CONST_35   S    C38  N8   C39     0.00   0.0  0
 7QB  CONST_36   C38  S    C37  C39     0.00   0.0  0
 7QB  CONST_37   S    C37  C39  N8      0.00   0.0  0
 7QB  CONST_38   C16  C15  C14  N3    180.00   0.0  0
 7QB  CONST_39   C12  C13  C14  N3    180.00   0.0  0
 7QB  CONST_40   C47  C48  C8   N1    180.00   0.0  0
 7QB  CONST_41   C10  C9   C8   N1    180.00   0.0  0
 7QB  CONST_42   C5   C6   C7   N1    180.00   0.0  0
 7QB  CONST_43   C3   C2   C7   N1    180.00   0.0  0
 7QB  CONST_44   C1   C2   C3   C4    180.00   0.0  0
 7QB  CONST_45   C1   C2   C7   C6    180.00   0.0  0
 7QB  CONST_46   N2   C10  C9   C8    180.00   0.0  0
 7QB  CONST_47   N2   C11  C12  C13   180.00   0.0  0
 7QB  CONST_48   N2   C11  C16  C15   180.00   0.0  0
 7QB  CONST_49   N9   C47  C48  C49   180.00   0.0  0
 7QB  CONST_50   C9   C8   C48  C49   180.00   0.0  0
 7QB  CONST_51   N2   C10  N9   C47   180.00   0.0  0
 7QB  CONST_52   C14  C15  C16  O1    180.00   0.0  0
 7QB  CONST_53   C12  C11  C16  O1    180.00   0.0  0
 7QB  CONST_54   C35  C36  C31  C29   180.00   0.0  0
 7QB  CONST_55   C33  C32  C31  C29   180.00   0.0  0
 7QB  CONST_56   C40  C39  C37  C34     0.00   0.0  0
 7QB  CONST_57   C38  N8   C39  C40   180.00   0.0  0
 7QB  CONST_58   S    C37  C39  C40   180.00   0.0  0
 7QB  CONST_59   H6   C15  C14  N3      0.00   0.0  0
 7QB  CONST_60   H5   C13  C14  N3      0.00   0.0  0
 7QB  CONST_61   H4   C6   C5   C4    180.00   0.0  0
 7QB  CONST_62   H17  C3   C4   C5    180.00   0.0  0
 7QB  CONST_63   H2   C4   C5   C6    180.00   0.0  0
 7QB  CONST_64   H3   C5   C6   C7    180.00   0.0  0
 7QB  CONST_65   H17  C3   C2   C7    180.00   0.0  0
 7QB  CONST_66   H22  C47  C48  C8    180.00   0.0  0
 7QB  CONST_67   H22  C47  N9   C10   180.00   0.0  0
 7QB  CONST_68   H6   C15  C14  C13   180.00   0.0  0
 7QB  CONST_69   H5   C13  C14  C15   180.00   0.0  0
 7QB  CONST_70   H23  C9   C8   C48   180.00   0.0  0
 7QB  CONST_71   H3   C5   C4   C3    180.00   0.0  0
 7QB  CONST_72   H4   C6   C7   C2    180.00   0.0  0
 7QB  CONST_73   H2   C4   C3   C2    180.00   0.0  0
 7QB  CONST_74   H23  C9   C10  N9    180.00   0.0  0
 7QB  CONST_75   H6   C15  C16  C11   180.00   0.0  0
 7QB  CONST_76   H5   C13  C12  C11   180.00   0.0  0
 7QB  CONST_77   H25  C12  C11  C16   180.00   0.0  0
 7QB  CONST_78   H25  C12  C13  C14   180.00   0.0  0
 7QB  CONST_79   H54  C35  C36  C31   180.00   0.0  0
 7QB  CONST_80   H55  C33  C32  C31   180.00   0.0  0
 7QB  CONST_81   H56  C32  C31  C36   180.00   0.0  0
 7QB  CONST_82   H55  C33  C34  C35   180.00   0.0  0
 7QB  CONST_83   H53  C36  C35  C34   180.00   0.0  0
 7QB  CONST_84   H56  C32  C33  C34   180.00   0.0  0
 7QB  CONST_85   H54  C35  C34  C33   180.00   0.0  0
 7QB  CONST_86   H53  C36  C31  C32   180.00   0.0  0
 7QB  CONST_87   H60  C38  S    C37   180.00   0.0  0
 7QB  CONST_88   H54  C35  C34  C37     0.00   0.0  0
 7QB  CONST_89   H55  C33  C34  C37     0.00   0.0  0
 7QB  CONST_90   H60  C38  N8   C39   180.00   0.0  0
 7QB  CONST_91   C24  N6   C23  C22     0.00   0.0  0
 7QB  CONST_92   C27  N6   C23  C22   180.00   0.0  0
 7QB  CONST_93   O3   C23  N6   C24   180.00   0.0  0
 7QB  CONST_94   C27  N6   C23  O3      0.00   0.0  0
 7QB  CONST_95   C    N    C1   C2    180.00   0.0  0
 7QB  CONST_96   C29  N7   C28  C27   180.00   0.0  0
 7QB  CONST_97   H18  N    C1   C2      0.00   0.0  0
 7QB  CONST_98   H48  N7   C28  C27     0.00   0.0  0
 7QB  CONST_99   C22  N5   C21  C20   180.00   0.0  0
 7QB  CONST_100  O2   C21  N5   C22     0.00   0.0  0
 7QB  CONST_101  C    N    C1   O       0.00   0.0  0
 7QB  CONST_102  C29  N7   C28  O5      0.00   0.0  0
 7QB  CONST_103  H35  N5   C21  C20     0.00   0.0  0
 7QB  CONST_104  H18  N    C1   O     180.00   0.0  0
 7QB  CONST_105  H35  N5   C21  O2    180.00   0.0  0
 7QB  CONST_106  H48  N7   C28  O5    180.00   0.0  0
 7QB  Var_01     N4   C45  C46  N3    -56.69  30.0  1
 7QB  Var_02     N4   C19  C18  N3     56.33  30.0  1
 7QB  Var_03     C46  N3   C14  C13  -138.02  30.0  2
 7QB  Var_04     C18  N3   C14  C13     4.92  30.0  2
 7QB  Var_05     C46  N3   C14  C15    44.21  30.0  2
 7QB  Var_06     C18  N3   C14  C15  -172.84  30.0  2
 7QB  Var_07     C45  C46  N3   C14  -159.23  30.0  1
 7QB  Var_08     C19  C18  N3   C14   159.51  30.0  1
 7QB  Var_09     C19  N4   C45  C46    58.22  30.0  1
 7QB  Var_10     C19  C18  N3   C46   -54.94  30.0  1
 7QB  Var_11     C18  N3   C46  C45    55.40  30.0  1
 7QB  Var_12     C18  C19  N4   C45   -58.18  30.0  1
 7QB  Var_13     C25  C24  N6   C27    18.21  30.0  1
 7QB  Var_14     C8   N1   C7   C6    -39.48  30.0  2
 7QB  Var_15     C48  C8   N1   C7    158.92  30.0  1
 7QB  Var_16     C9   C8   N1   C7    -22.11  30.0  1
 7QB  Var_17     C2   C7   N1   C8    143.25  30.0  2
 7QB  Var_18     C16  C11  N2   C10    73.15  30.0  2
 7QB  Var_19     C12  C11  N2   C10  -108.60  30.0  2
 7QB  Var_20     C46  C45  N4   C20  -174.45  30.0  1
 7QB  Var_21     C18  C19  N4   C20   174.94  30.0  1
 7QB  Var_22     C11  N2   C10  N9    178.19  30.0  1
 7QB  Var_23     C11  N2   C10  C9     -0.63  30.0  1
 7QB  Var_24     C25  C24  N6   C23  -152.70  30.0  1
 7QB  Var_25     H28  C45  C46  N3     66.35  30.0  1
 7QB  Var_26     H29  C45  C46  N3   -176.97  30.0  1
 7QB  Var_27     H31  C19  C18  N3    -67.11  30.0  1
 7QB  Var_28     H32  C19  C18  N3    176.31  30.0  1
 7QB  Var_29     H26  C46  N3   C14    79.64  30.0  1
 7QB  Var_30     H27  C46  N3   C14   -39.09  30.0  1
 7QB  Var_31     H33  C18  N3   C14   -78.04  30.0  1
 7QB  Var_32     H34  C18  N3   C14    41.23  30.0  1
 7QB  Var_33     H33  C18  N3   C46    67.51  30.0  1
 7QB  Var_34     H34  C18  N3   C46  -173.23  30.0  1
 7QB  Var_35     H31  C19  N4   C45    63.59  30.0  1
 7QB  Var_36     H32  C19  N4   C45  -177.68  30.0  1
 7QB  Var_37     H26  C46  C45  N4     65.23  30.0  1
 7QB  Var_38     H27  C46  C45  N4   -178.38  30.0  1
 7QB  Var_39     H33  C18  C19  N4    -67.35  30.0  1
 7QB  Var_40     H34  C18  C19  N4    176.04  30.0  1
 7QB  Var_41     H28  C45  N4   C19   -63.72  30.0  1
 7QB  Var_42     H29  C45  N4   C19   177.76  30.0  1
 7QB  Var_43     H26  C46  N3   C18   -65.73  30.0  1
 7QB  Var_44     H27  C46  N3   C18   175.54  30.0  1
 7QB  Var_45     H13  C24  N6   C27   -99.85  30.0  1
 7QB  Var_46     H14  C24  N6   C27   138.49  30.0  1
 7QB  Var_47     O    C1   C2   C7     31.87  30.0  2
 7QB  Var_48     N    C1   C2   C7   -148.36  30.0  2
 7QB  Var_49     F    C49  C48  C8   -178.12  30.0  2
 7QB  Var_50     F1   C49  C48  C8    -57.50  30.0  2
 7QB  Var_51     F2   C49  C48  C8     62.06  30.0  2
 7QB  Var_52     C17  O1   C16  C15    -1.73  30.0  2
 7QB  Var_53     C11  C16  O1   C17   179.33  30.0  2
 7QB  Var_54     C45  N4   C20  C21    81.40  30.0  3
 7QB  Var_55     C19  N4   C20  C21  -152.94  30.0  3
 7QB  Var_56     C47  C48  C49  F2   -120.14  30.0  2
 7QB  Var_57     C47  C48  C49  F      -0.32  30.0  2
 7QB  Var_58     C47  C48  C49  F1    120.31  30.0  2
 7QB  Var_59     O    C1   C2   C3   -145.89  30.0  2
 7QB  Var_60     N    C1   C2   C3     33.88  30.0  2
 7QB  Var_61     H1   N1   C7   C6    155.53  30.0  2
 7QB  Var_62     H28  C45  N4   C20    63.61  30.0  1
 7QB  Var_63     H29  C45  N4   C20   -54.91  30.0  1
 7QB  Var_64     H31  C19  N4   C20   -63.29  30.0  1
 7QB  Var_65     H32  C19  N4   C20    55.44  30.0  1
 7QB  Var_66     H1   N1   C8   C48   -36.81  30.0  2
 7QB  Var_67     H1   N1   C7   C2    -21.74  30.0  2
 7QB  Var_68     H24  N2   C10  N9      6.33  30.0  1
 7QB  Var_69     H24  N2   C10  C9   -172.49  30.0  1
 7QB  Var_70     H1   N1   C8   C9    142.17  30.0  2
 7QB  Var_71     H24  N2   C11  C16  -115.21  30.0  1
 7QB  Var_72     H24  N2   C11  C12    63.04  30.0  1
 7QB  Var_73     H10  C20  N4   C45   -42.63  30.0  3
 7QB  Var_74     H11  C20  N4   C45  -160.70  30.0  3
 7QB  Var_75     H10  C20  N4   C19    83.03  30.0  3
 7QB  Var_76     H11  C20  N4   C19   -35.05  30.0  3
 7QB  Var_77     H13  C24  N6   C23    89.23  30.0  1
 7QB  Var_78     H14  C24  N6   C23   -32.42  30.0  1
 7QB  Var_79     H57  C40  C39  C37   140.82  30.0  2
 7QB  Var_80     H58  C40  C39  C37  -100.20  30.0  2
 7QB  Var_81     H59  C40  C39  C37    20.31  30.0  2
 7QB  Var_82     H57  C40  C39  N8    -37.78  30.0  2
 7QB  Var_83     H58  C40  C39  N8     81.20  30.0  2
 7QB  Var_84     H59  C40  C39  N8   -158.30  30.0  2
 7QB  Var_85     N5   C21  C20  N4     18.18  30.0  1
 7QB  Var_86     O2   C21  C20  N4   -164.10  30.0  1
 7QB  Var_87     H7   C17  O1   C16  -178.43  30.0  3
 7QB  Var_88     H8   C17  O1   C16   -59.68  30.0  3
 7QB  Var_89     H9   C17  O1   C16    62.88  30.0  3
 7QB  Var_90     H36  C44  C41  C22    68.16  30.0  3
 7QB  Var_91     H37  C44  C41  C22  -172.53  30.0  3
 7QB  Var_92     H38  C44  C41  C22   -53.38  30.0  3
 7QB  Var_93     H42  C42  C41  C22   -62.93  30.0  3
 7QB  Var_94     H43  C42  C41  C22    58.70  30.0  3
 7QB  Var_95     H44  C42  C41  C22   177.55  30.0  3
 7QB  Var_96     H39  C43  C41  C22    65.81  30.0  3
 7QB  Var_97     H40  C43  C41  C22  -175.16  30.0  3
 7QB  Var_98     H41  C43  C41  C22   -56.49  30.0  3
 7QB  Var_99     H19  C    N    C1    175.60  30.0  3
 7QB  Var_100    H20  C    N    C1    -64.88  30.0  3
 7QB  Var_101    H21  C    N    C1     56.60  30.0  3
 7QB  Var_102    H10  C20  C21  O2    -37.24  30.0  3
 7QB  Var_103    H11  C20  C21  O2     76.26  30.0  3
 7QB  Var_104    H10  C20  C21  N5    145.04  30.0  3
 7QB  Var_105    H11  C20  C21  N5   -101.45  30.0  3
 7QB  Var_106    H42  C42  C41  C44   179.51  30.0  3
 7QB  Var_107    H43  C42  C41  C44   -58.86  30.0  3
 7QB  Var_108    H44  C42  C41  C44    59.99  30.0  3
 7QB  Var_109    H39  C43  C41  C44  -173.49  30.0  3
 7QB  Var_110    H40  C43  C41  C44   -54.46  30.0  3
 7QB  Var_111    H41  C43  C41  C44    64.21  30.0  3
 7QB  Var_112    H36  C44  C41  C43   -55.40  30.0  3
 7QB  Var_113    H37  C44  C41  C43    63.91  30.0  3
 7QB  Var_114    H38  C44  C41  C43  -176.94  30.0  3
 7QB  Var_115    H42  C42  C41  C43    60.85  30.0  3
 7QB  Var_116    H43  C42  C41  C43  -177.51  30.0  3
 7QB  Var_117    H44  C42  C41  C43   -58.67  30.0  3
 7QB  Var_118    H36  C44  C41  C42  -173.85  30.0  3
 7QB  Var_119    H37  C44  C41  C42   -54.55  30.0  3
 7QB  Var_120    H38  C44  C41  C42    64.60  30.0  3
 7QB  Var_121    H39  C43  C41  C42   -55.51  30.0  3
 7QB  Var_122    H40  C43  C41  C42    63.52  30.0  3
 7QB  Var_123    H41  C43  C41  C42  -177.81  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7QB  chir_01  C22  C41  N5   C23  positiv
 7QB  chir_02  C27  N6   C26  C28  negativ
 7QB  chir_03  C25  O4   C24  C26  negativ
 7QB  chir_04  C29  N7   C31  C30  positiv

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
 7QB  plan-1  C28  0.020
 7QB  plan-1  C27  0.020
 7QB  plan-1  N7   0.020
 7QB  plan-1  C29  0.020
 7QB  plan-1  H48  0.020
 7QB  plan-1  O5   0.020
 7QB  plan-2  C34  0.020
 7QB  plan-2  C37  0.020
 7QB  plan-2  C39  0.020
 7QB  plan-2  C40  0.020
 7QB  plan-2  N8   0.020
 7QB  plan-2  C38  0.020
 7QB  plan-2  S    0.020
 7QB  plan-2  H60  0.020
 7QB  plan-3  N1   0.020
 7QB  plan-3  C4   0.020
 7QB  plan-3  C5   0.020
 7QB  plan-3  C6   0.020
 7QB  plan-3  C7   0.020
 7QB  plan-3  C3   0.020
 7QB  plan-3  C2   0.020
 7QB  plan-3  C1   0.020
 7QB  plan-3  H2   0.020
 7QB  plan-3  H3   0.020
 7QB  plan-3  H4   0.020
 7QB  plan-3  H17  0.020
 7QB  plan-4  N1   0.020
 7QB  plan-4  C8   0.020
 7QB  plan-4  C10  0.020
 7QB  plan-4  C48  0.020
 7QB  plan-4  C47  0.020
 7QB  plan-4  N9   0.020
 7QB  plan-4  C9   0.020
 7QB  plan-4  N2   0.020
 7QB  plan-4  H22  0.020
 7QB  plan-4  H23  0.020
 7QB  plan-4  C49  0.020
 7QB  plan-5  N3   0.020
 7QB  plan-5  C13  0.020
 7QB  plan-5  C15  0.020
 7QB  plan-5  N2   0.020
 7QB  plan-5  C11  0.020
 7QB  plan-5  C16  0.020
 7QB  plan-5  O1   0.020
 7QB  plan-5  C14  0.020
 7QB  plan-5  C12  0.020
 7QB  plan-5  H5   0.020
 7QB  plan-5  H6   0.020
 7QB  plan-5  H25  0.020
 7QB  plan-6  C21  0.020
 7QB  plan-6  C22  0.020
 7QB  plan-6  O2   0.020
 7QB  plan-6  N5   0.020
 7QB  plan-6  H35  0.020
 7QB  plan-6  C20  0.020
 7QB  plan-7  C29  0.020
 7QB  plan-7  C31  0.020
 7QB  plan-7  C36  0.020
 7QB  plan-7  C35  0.020
 7QB  plan-7  C34  0.020
 7QB  plan-7  C33  0.020
 7QB  plan-7  C32  0.020
 7QB  plan-7  C37  0.020
 7QB  plan-7  H53  0.020
 7QB  plan-7  H54  0.020
 7QB  plan-7  H55  0.020
 7QB  plan-7  H56  0.020
 7QB  plan-8  C2   0.020
 7QB  plan-8  C1   0.020
 7QB  plan-8  O    0.020
 7QB  plan-8  N    0.020
 7QB  plan-8  C    0.020
 7QB  plan-8  H18  0.020
 7QB  plan-9  C22  0.020
 7QB  plan-9  C24  0.020
 7QB  plan-9  C23  0.020
 7QB  plan-9  O3   0.020
 7QB  plan-9  N6   0.020
 7QB  plan-9  C27  0.020

