# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug 30 11:36:59 2022
#   Inital geometry file: a 339 line input string
#   Ligand name: ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)[C@@H](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C@@H](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4
#
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
 2IF  2IF  "~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide"
  ligand  138  80  .  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_2IF
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
 2IF  C1    C   CR16  0  -0.348  12.0139   3.0011  23.3607
 2IF  C3    C   CR16  0  -0.272  13.2690   4.1477  21.6602
 2IF  C4    C   CR16  0  -0.228  12.1178   4.2796  20.9003
 2IF  C5    C   CR16  0  -0.270  10.9155   3.7716  21.3650
 2IF  C6    C   CR6   0  -0.005  10.8513   3.1500  22.6089
 2IF  C7    C   C     0   0.516   9.5228   2.6276  23.0620
 2IF  C10   C   CH2   0  -0.447   7.9948   0.6294  25.0504
 2IF  C11   C   CH2   0  -0.575   8.9734  -0.0123  26.0392
 2IF  C12   C   C     0   0.558  10.4296   0.2589  25.7349
 2IF  C14   C   CH2   0  -0.446  10.1936  -4.1627  24.2730
 2IF  C15   C   CH1   0  -0.218  10.7140  -4.7081  22.9422
 2IF  C30   C   CR6   0  -0.090   7.6080  -4.0899  12.2281
 2IF  C29   C   CR16  0  -0.218   8.8129  -3.8742  11.5740
 2IF  C28   C   CR6   0  -0.085   9.9785  -4.1162  12.2832
 2IF  BR2   BR  BR    0  -0.024  11.6345  -3.8359  11.4247
 2IF  C27   C   CR16  0  -0.277   9.9660  -4.5598  13.5980
 2IF  C31   C   CR16  0  -0.258   7.5603  -4.5219  13.5414
 2IF  C26   C   CR6   0   0.054   8.7457  -4.7608  14.2296
 2IF  C25   C   CH2   0  -0.206   8.6420  -5.2805  15.6358
 2IF  C21   C   CR6   0   0.425  10.0364  -5.5982  17.5278
 2IF  C20   C   CR16  0  -0.365   9.0140  -6.1890  18.2706
 2IF  C19   C   CR16  0  -0.211   9.2775  -6.6630  19.5441
 2IF  C22   C   CR16  0  -0.367  11.3181  -5.4856  18.0769
 2IF  C23   C   CR16  0  -0.221  11.5746  -5.9614  19.3480
 2IF  C18   C   CR6   0  -0.239  10.5507  -6.5496  20.0833
 2IF  O65   O   OS    0  -0.648  12.2819  -7.1048  21.9560
 2IF  O66   O   OS    0  -0.649  10.0915  -8.3563  21.9101
 2IF  N16   N   NC1   0  -0.724  10.1757  -6.0536  22.7806
 2IF  C75   C   C     0   0.525  10.2867  -3.8413  21.7570
 2IF  O78   O   O     0  -0.452   9.1134  -3.6746  21.4795
 2IF  N76   N   NH1   0  -0.366  11.3104  -3.3366  21.0551
 2IF  O77   O   OH1   0  -0.534  11.0898  -2.5447  19.9742
 2IF  C131  C   CH2   0  -0.458  10.8742  -2.8968  24.7820
 2IF  C132  C   CH2   0  -0.306  10.4928  -1.6039  24.0645
 2IF  N13   N   NH1   0  -0.615  11.0135  -0.4356  24.7464
 2IF  O70   O   O     0  -0.526  11.0508   1.1177  26.3663
 2IF  C9    C   CH2   0  -0.301   8.0709   2.1509  24.9762
 2IF  N8    N   NH1   0  -0.638   9.2916   2.6567  24.3827
 2IF  O68   O   O     0  -0.481   8.7027   2.2196  22.2505
 2IF  C2    C   CR6   0  -0.004  13.2287   3.4868  22.8845
 2IF  C34   C   C     0   0.521  14.5101   3.3549  23.6488
 2IF  O67   O   O     0  -0.481  15.3795   4.2112  23.5616
 2IF  N35   N   NH1   0  -0.640  14.6507   2.2463  24.3928
 2IF  C36   C   CH2   0  -0.316  15.8474   1.9709  25.1619
 2IF  C37   C   CH2   0  -0.446  15.8989   2.6935  26.5047
 2IF  C38   C   CH2   0  -0.563  14.7269   2.3661  27.4273
 2IF  C39   C   C     0   0.536  14.6997   0.8990  27.7930
 2IF  O69   O   O     0  -0.509  15.6274   0.3801  28.4140
 2IF  N40   N   NH1   0  -0.647  13.6267   0.2170  27.3814
 2IF  C41   C   CH2   0  -0.304  13.4578  -1.1909  27.6481
 2IF  C42   C   CH2   0  -0.477  14.2256  -2.0830  26.6734
 2IF  C43   C   CH2   0  -0.477  14.2044  -3.5521  27.0807
 2IF  C44   C   CH1   0  -0.205  14.9809  -3.8631  28.3693
 2IF  C71   C   C     0   0.532  16.4740  -3.5903  28.1557
 2IF  O74   O   O     0  -0.445  17.2135  -4.3894  27.6204
 2IF  N72   N   NH1   0  -0.393  16.8677  -2.3893  28.6293
 2IF  O73   O   OH1   0  -0.544  18.1158  -1.9412  28.2980
 2IF  N45   N   NC1   0  -0.746  14.7897  -5.2667  28.6994
 2IF  S46   S   S     0   1.381  14.8304  -5.7436  30.2816
 2IF  O63   O   OS    0  -0.658  14.4873  -7.1573  30.2636
 2IF  O64   O   OS    0  -0.647  14.0598  -4.8524  31.1392
 2IF  C47   C   CR6   0  -0.249  16.5317  -5.5416  30.6854
 2IF  C52   C   CR16  0  -0.189  17.4499  -6.4667  30.2115
 2IF  C51   C   CR16  0  -0.371  18.7941  -6.3225  30.5032
 2IF  C48   C   CR16  0  -0.210  16.9504  -4.4609  31.4526
 2IF  C49   C   CR16  0  -0.338  18.2916  -4.3084  31.7412
 2IF  C50   C   CR6   0   0.422  19.2221  -5.2379  31.2715
 2IF  O53   O   O2    0  -0.469  20.4999  -5.0142  31.6095
 2IF  C54   C   CH2   0  -0.208  21.4992  -5.8937  31.1420
 2IF  C55   C   CR6   0   0.057  22.8439  -5.4036  31.6020
 2IF  C56   C   CR16  0  -0.261  23.8976  -6.3119  31.6169
 2IF  C57   C   CR6   0  -0.090  25.1620  -5.8847  31.9840
 2IF  BR3   BR  BR    0  -0.022  26.5872  -7.1191  31.9953
 2IF  C60   C   CR16  0  -0.276  23.0653  -4.0797  31.9608
 2IF  C59   C   CR6   0  -0.085  24.3425  -3.6870  32.3336
 2IF  BR4   BR  BR    0  -0.023  24.6453  -1.8921  32.8295
 2IF  C58   C   CR16  0  -0.219  25.4100  -4.5705  32.3523
 2IF  H1    H   HCR6  0   0.262  11.9750   2.5090  24.3260
 2IF  H2    H   HCR6  0   0.265  14.2056   4.5457  21.2935
 2IF  H3    H   HCR6  0   0.266  12.1581   4.7786  19.9413
 2IF  H4    H   HCR6  0   0.265  10.0197   3.8710  20.7666
 2IF  H5    H   HCH2  0   0.256   6.9849   0.3653  25.3709
 2IF  H6    H   HCH2  0   0.246   8.1130   0.2108  24.0496
 2IF  H7    H   HCH2  0   0.270   8.7803   0.3785  27.0389
 2IF  H8    H   HCH2  0   0.275   8.7838  -1.0872  26.0809
 2IF  H9    H   HCH2  0   0.246   9.1121  -4.0114  24.2085
 2IF  H10   H   HCH2  0   0.267  10.3552  -4.9502  25.0109
 2IF  H11   H   HCH1  0   0.293  11.8014  -4.7894  23.0055
 2IF  H13   H   HCR6  0   0.283  10.8944  -4.7435  14.1200
 2IF  H14   H   HCR6  0   0.285   6.6100  -4.6755  14.0379
 2IF  H15   H   HCH2  0   0.266   8.3608  -6.3398  15.6061
 2IF  H16   H   HCH2  0   0.262   7.8482  -4.7446  16.1673
 2IF  H17   H   HCR6  0   0.300   8.0113  -6.2902  17.8801
 2IF  H18   H   HCR6  0   0.290   8.4734  -7.1216  20.1051
 2IF  H19   H   HCR6  0   0.289  12.1139  -5.0424  17.4915
 2IF  H20   H   HCR6  0   0.292  12.5736  -5.8770  19.7529
 2IF  H21   H   HNC1  0   0.416   9.1603  -6.0941  22.7734
 2IF  H22   H   HNH1  0   0.423  12.2798  -3.4757  21.3054
 2IF  H23   H   HOH1  0   0.476  11.0141  -3.1410  19.2133
 2IF  H24   H   HCH2  0   0.247  11.9599  -3.0243  24.7490
 2IF  H25   H   HCH2  0   0.250  10.6119  -2.7854  25.8373
 2IF  H26   H   HCH2  0   0.262  10.8935  -1.5800  23.0524
 2IF  H27   H   HCH2  0   0.257   9.4103  -1.5276  23.9695
 2IF  H28   H   HNH1  0   0.406  11.9903  -0.2292  24.5857
 2IF  H29   H   HCH2  0   0.254   7.2143   2.5241  24.4125
 2IF  H30   H   HCH2  0   0.255   7.9998   2.5768  25.9770
 2IF  H31   H   HNH1  0   0.408   9.9702   3.0764  24.9954
 2IF  H32   H   HNH1  0   0.413  13.9383   1.5355  24.3665
 2IF  H33   H   HCH2  0   0.256  15.8915   0.8908  25.3068
 2IF  H34   H   HCH2  0   0.257  16.7246   2.2412  24.5726
 2IF  H35   H   HCH2  0   0.247  15.9262   3.7713  26.3370
 2IF  H36   H   HCH2  0   0.241  16.8389   2.4317  26.9948
 2IF  H37   H   HCH2  0   0.250  13.7873   2.6768  26.9663
 2IF  H38   H   HCH2  0   0.271  14.8279   2.9404  28.3511
 2IF  H39   H   HNH1  0   0.424  12.8714   0.6993  26.9045
 2IF  H40   H   HCH2  0   0.241  13.7482  -1.3859  28.6818
 2IF  H41   H   HCH2  0   0.259  12.3929  -1.4190  27.5829
 2IF  H42   H   HCH2  0   0.247  15.2503  -1.7248  26.5574
 2IF  H43   H   HCH2  0   0.256  13.7690  -1.9913  25.6858
 2IF  H44   H   HCH2  0   0.260  13.1672  -3.8685  27.2302
 2IF  H45   H   HCH2  0   0.264  14.6067  -4.1672  26.2723
 2IF  H46   H   HCH1  0   0.283  14.5972  -3.2298  29.1755
 2IF  H47   H   HNH1  0   0.420  16.2116  -1.6305  28.8005
 2IF  H48   H   HOH1  0   0.473  18.6620  -2.0937  29.0799
 2IF  H49   H   HNC1  0   0.421  14.0390  -5.7304  28.1971
 2IF  H50   H   HCR6  0   0.286  17.1318  -7.3086  29.6110
 2IF  H51   H   HCR6  0   0.297  19.4869  -7.0614  30.1257
 2IF  H52   H   HCR6  0   0.284  16.2412  -3.7353  31.8263
 2IF  H53   H   HCR6  0   0.279  18.6270  -3.4701  32.3380
 2IF  H54   H   HCH2  0   0.265  21.4891  -5.9403  30.0466
 2IF  H55   H   HCH2  0   0.260  21.3308  -6.9098  31.5144
 2IF  H56   H   HCR6  0   0.286  23.7225  -7.3450  31.3431
 2IF  H57   H   HCR6  0   0.284  22.2556  -3.3635  31.9520
 2IF  H58   H   HCR6  0   0.302  26.3998  -4.2480  32.6453
 2IF  S17   S   S     0   1.390  10.8473  -7.1304  21.7257
 2IF  O24   O   O2    0  -0.468   9.8820  -5.1163  16.2879
 2IF  H12   H   HCR6  0   0.302   8.8409  -3.5288  10.5495
 2IF  BR1   BR  BR    0  -0.022   5.9961  -3.7802  11.3006

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
 2IF  BR2   C28   single    1.886  0.020  1.886
 2IF  C28   C27   aromatic  1.388  0.020  1.388
 2IF  C28   C29   aromatic  1.386  0.020  1.386
 2IF  C27   C26   aromatic  1.389  0.020  1.389
 2IF  C29   C30   aromatic  1.388  0.020  1.388
 2IF  C22   C23   aromatic  1.381  0.020  1.381
 2IF  C22   C21   aromatic  1.399  0.020  1.399
 2IF  O24   C21   single    1.339  0.020  1.339
 2IF  O24   C25   single    1.411  0.020  1.411
 2IF  C26   C25   single    1.503  0.020  1.503
 2IF  C26   C31   aromatic  1.391  0.020  1.391
 2IF  C30   C31   aromatic  1.383  0.020  1.383
 2IF  C30   BR1   single    1.885  0.020  1.885
 2IF  C23   C18   aromatic  1.391  0.020  1.391
 2IF  C21   C20   aromatic  1.395  0.020  1.395
 2IF  O77   N76   single    1.358  0.020  1.358
 2IF  C20   C19   aromatic  1.384  0.020  1.384
 2IF  C18   C19   aromatic  1.387  0.020  1.387
 2IF  C18   S17   single    1.767  0.020  1.767
 2IF  O65   S17   double    1.453  0.020  1.453
 2IF  N76   C75   single    1.340  0.020  1.340
 2IF  S17   O66   double    1.452  0.020  1.452
 2IF  S17   N16   single    1.650  0.020  1.650
 2IF  C75   O78   double    1.217  0.020  1.217
 2IF  C75   C15   single    1.529  0.020  1.529
 2IF  N16   C15   single    1.458  0.020  1.458
 2IF  C15   C14   single    1.530  0.020  1.530
 2IF  O68   C7    double    1.224  0.020  1.224
 2IF  C132  C131  single    1.527  0.020  1.527
 2IF  C132  N13   single    1.449  0.020  1.449
 2IF  C9    C10   single    1.525  0.020  1.525
 2IF  C9    N8    single    1.448  0.020  1.448
 2IF  C10   C11   single    1.532  0.020  1.532
 2IF  C14   C131  single    1.525  0.020  1.525
 2IF  N13   C12   single    1.342  0.020  1.342
 2IF  C7    N8    single    1.341  0.020  1.341
 2IF  C7    C6    single    1.498  0.020  1.498
 2IF  C11   C12   single    1.512  0.020  1.512
 2IF  C12   O70   double    1.234  0.020  1.234
 2IF  C6    C5    aromatic  1.392  0.020  1.392
 2IF  C6    C1    aromatic  1.392  0.020  1.392
 2IF  C5    C4    aromatic  1.385  0.020  1.385
 2IF  C1    C2    aromatic  1.392  0.020  1.392
 2IF  C4    C3    aromatic  1.386  0.020  1.386
 2IF  C2    C3    aromatic  1.392  0.020  1.392
 2IF  C2    C34   single    1.498  0.020  1.498
 2IF  C38   C39   single    1.512  0.020  1.512
 2IF  C38   C37   single    1.527  0.020  1.527
 2IF  N40   C39   single    1.336  0.020  1.336
 2IF  N40   C41   single    1.443  0.020  1.443
 2IF  C42   C43   single    1.525  0.020  1.525
 2IF  C42   C41   single    1.528  0.020  1.528
 2IF  C39   O69   double    1.231  0.020  1.231
 2IF  C43   C44   single    1.536  0.020  1.536
 2IF  N35   C34   single    1.343  0.020  1.343
 2IF  N35   C36   single    1.449  0.020  1.449
 2IF  C34   O67   double    1.223  0.020  1.223
 2IF  C37   C36   single    1.526  0.020  1.526
 2IF  C44   N45   single    1.454  0.020  1.454
 2IF  C44   C71   single    1.533  0.020  1.533
 2IF  N45   S46   single    1.653  0.020  1.653
 2IF  O74   C71   double    1.213  0.020  1.213
 2IF  C71   N72   single    1.350  0.020  1.350
 2IF  O63   S46   double    1.455  0.020  1.455
 2IF  S46   O64   double    1.457  0.020  1.457
 2IF  S46   C47   single    1.760  0.020  1.760
 2IF  C52   C47   aromatic  1.387  0.020  1.387
 2IF  C52   C51   aromatic  1.383  0.020  1.383
 2IF  N72   O73   single    1.367  0.020  1.367
 2IF  C47   C48   aromatic  1.390  0.020  1.390
 2IF  C51   C50   aromatic  1.396  0.020  1.396
 2IF  BR3   C57   single    1.885  0.020  1.885
 2IF  C56   C57   aromatic  1.384  0.020  1.384
 2IF  C56   C55   aromatic  1.391  0.020  1.391
 2IF  C54   C55   single    1.503  0.020  1.503
 2IF  C54   O53   single    1.411  0.020  1.411
 2IF  C48   C49   aromatic  1.380  0.020  1.380
 2IF  C50   O53   single    1.341  0.020  1.341
 2IF  C50   C49   aromatic  1.397  0.020  1.397
 2IF  C57   C58   aromatic  1.387  0.020  1.387
 2IF  C55   C60   aromatic  1.389  0.020  1.389
 2IF  C58   C59   aromatic  1.386  0.020  1.386
 2IF  C60   C59   aromatic  1.387  0.020  1.387
 2IF  C59   BR4   single    1.887  0.020  1.887
 2IF  C1    H1    single    0.930  0.020  1.080
 2IF  C3    H2    single    0.930  0.020  1.080
 2IF  C4    H3    single    0.930  0.020  1.080
 2IF  C5    H4    single    0.930  0.020  1.080
 2IF  C10   H5    single    0.970  0.020  1.090
 2IF  C10   H6    single    0.970  0.020  1.090
 2IF  C11   H7    single    0.970  0.020  1.090
 2IF  C11   H8    single    0.970  0.020  1.090
 2IF  C14   H9    single    0.970  0.020  1.090
 2IF  C14   H10   single    0.970  0.020  1.090
 2IF  C15   H11   single    0.970  0.020  1.090
 2IF  C29   H12   single    0.930  0.020  1.080
 2IF  C27   H13   single    0.930  0.020  1.080
 2IF  C31   H14   single    0.930  0.020  1.080
 2IF  C25   H15   single    0.970  0.020  1.090
 2IF  C25   H16   single    0.970  0.020  1.090
 2IF  C20   H17   single    0.930  0.020  1.080
 2IF  C19   H18   single    0.930  0.020  1.080
 2IF  C22   H19   single    0.930  0.020  1.080
 2IF  C23   H20   single    0.930  0.020  1.080
 2IF  N16   H21   single    0.890  0.020  1.040
 2IF  N76   H22   single    0.860  0.020  1.020
 2IF  O77   H23   single    0.850  0.020  0.980
 2IF  C131  H24   single    0.970  0.020  1.090
 2IF  C131  H25   single    0.970  0.020  1.090
 2IF  C132  H26   single    0.970  0.020  1.090
 2IF  C132  H27   single    0.970  0.020  1.090
 2IF  N13   H28   single    0.860  0.020  1.020
 2IF  C9    H29   single    0.970  0.020  1.090
 2IF  C9    H30   single    0.970  0.020  1.090
 2IF  N8    H31   single    0.860  0.020  1.020
 2IF  N35   H32   single    0.860  0.020  1.020
 2IF  C36   H33   single    0.970  0.020  1.090
 2IF  C36   H34   single    0.970  0.020  1.090
 2IF  C37   H35   single    0.970  0.020  1.090
 2IF  C37   H36   single    0.970  0.020  1.090
 2IF  C38   H37   single    0.970  0.020  1.090
 2IF  C38   H38   single    0.970  0.020  1.090
 2IF  N40   H39   single    0.860  0.020  1.020
 2IF  C41   H40   single    0.970  0.020  1.090
 2IF  C41   H41   single    0.970  0.020  1.090
 2IF  C42   H42   single    0.970  0.020  1.090
 2IF  C42   H43   single    0.970  0.020  1.090
 2IF  C43   H44   single    0.970  0.020  1.090
 2IF  C43   H45   single    0.970  0.020  1.090
 2IF  C44   H46   single    0.970  0.020  1.090
 2IF  N72   H47   single    0.890  0.020  1.040
 2IF  O73   H48   single    0.850  0.020  0.980
 2IF  N45   H49   single    0.890  0.020  1.040
 2IF  C52   H50   single    0.930  0.020  1.080
 2IF  C51   H51   single    0.930  0.020  1.080
 2IF  C48   H52   single    0.930  0.020  1.080
 2IF  C49   H53   single    0.930  0.020  1.080
 2IF  C54   H54   single    0.970  0.020  1.090
 2IF  C54   H55   single    0.970  0.020  1.090
 2IF  C56   H56   single    0.930  0.020  1.080
 2IF  C60   H57   single    0.930  0.020  1.080
 2IF  C58   H58   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
 2IF  H1    C1    C2    119.61  3.000
 2IF  H1    C1    C6    119.96  3.000
 2IF  C2    C1    C6    120.43  3.000
 2IF  H2    C3    C2    119.86  3.000
 2IF  H2    C3    C4    119.89  3.000
 2IF  C2    C3    C4    120.24  3.000
 2IF  H3    C4    C5    119.92  3.000
 2IF  H3    C4    C3    119.94  3.000
 2IF  C5    C4    C3    120.14  3.000
 2IF  H4    C5    C6    119.81  3.000
 2IF  H4    C5    C4    119.96  3.000
 2IF  C6    C5    C4    120.23  3.000
 2IF  C7    C6    C5    117.84  3.000
 2IF  C5    C6    C1    119.45  3.000
 2IF  C7    C6    C1    122.68  3.000
 2IF  O68   C7    N8    123.01  3.000
 2IF  N8    C7    C6    116.31  3.000
 2IF  O68   C7    C6    120.67  3.000
 2IF  H6    C10   H5    106.06  3.000
 2IF  H6    C10   C9    109.43  3.000
 2IF  H5    C10   C9    107.56  3.000
 2IF  H6    C10   C11   111.23  3.000
 2IF  H5    C10   C11   107.46  3.000
 2IF  C9    C10   C11   114.67  3.000
 2IF  H8    C11   H7    106.68  3.000
 2IF  H8    C11   C12   110.56  3.000
 2IF  H7    C11   C12   106.90  3.000
 2IF  H8    C11   C10   109.02  3.000
 2IF  H7    C11   C10   109.18  3.000
 2IF  C12   C11   C10   114.21  3.000
 2IF  O70   C12   N13   121.21  3.000
 2IF  O70   C12   C11   120.45  3.000
 2IF  N13   C12   C11   118.33  3.000
 2IF  H10   C14   H9    106.62  3.000
 2IF  H10   C14   C131  107.90  3.000
 2IF  H9    C14   C131  110.25  3.000
 2IF  H10   C14   C15   106.30  3.000
 2IF  H9    C14   C15   109.53  3.000
 2IF  C131  C14   C15   115.77  3.000
 2IF  H11   C15   C75   111.42  3.000
 2IF  H11   C15   N16   107.78  3.000
 2IF  C75   C15   N16   109.51  3.000
 2IF  H11   C15   C14   108.35  3.000
 2IF  N16   C15   C14   107.45  3.000
 2IF  C75   C15   C14   112.16  3.000
 2IF  C31   C30   C29   121.73  3.000
 2IF  C31   C30   BR1   119.26  3.000
 2IF  C29   C30   BR1   119.00  3.000
 2IF  H12   C29   C28   121.25  3.000
 2IF  H12   C29   C30   121.23  3.000
 2IF  C28   C29   C30   117.51  3.000
 2IF  C27   C28   BR2   119.12  3.000
 2IF  C27   C28   C29   122.22  3.000
 2IF  BR2   C28   C29   118.66  3.000
 2IF  H13   C27   C26   120.71  3.000
 2IF  H13   C27   C28   120.28  3.000
 2IF  C26   C27   C28   119.02  3.000
 2IF  H14   C31   C26   119.76  3.000
 2IF  H14   C31   C30   120.65  3.000
 2IF  C26   C31   C30   119.59  3.000
 2IF  C25   C26   C31   117.61  3.000
 2IF  C31   C26   C27   119.93  3.000
 2IF  C25   C26   C27   122.43  3.000
 2IF  H16   C25   H15   107.45  3.000
 2IF  H16   C25   O24   110.85  3.000
 2IF  H15   C25   O24   110.52  3.000
 2IF  H16   C25   C26   109.56  3.000
 2IF  H15   C25   C26   109.05  3.000
 2IF  O24   C25   C26   109.37  3.000
 2IF  C22   C21   C20   119.78  3.000
 2IF  C20   C21   O24   124.11  3.000
 2IF  C22   C21   O24   116.11  3.000
 2IF  H17   C20   C19   118.49  3.000
 2IF  H17   C20   C21   121.82  3.000
 2IF  C19   C20   C21   119.70  3.000
 2IF  H18   C19   C18   121.00  3.000
 2IF  H18   C19   C20   118.72  3.000
 2IF  C18   C19   C20   120.28  3.000
 2IF  H19   C22   C23   120.13  3.000
 2IF  H19   C22   C21   119.61  3.000
 2IF  C23   C22   C21   120.24  3.000
 2IF  H20   C23   C18   121.01  3.000
 2IF  H20   C23   C22   119.29  3.000
 2IF  C18   C23   C22   119.70  3.000
 2IF  S17   C18   C23   120.45  3.000
 2IF  S17   C18   C19   119.23  3.000
 2IF  C23   C18   C19   120.31  3.000
 2IF  H21   N16   S17   112.10  3.000
 2IF  H21   N16   C15   113.98  3.000
 2IF  S17   N16   C15   121.51  3.000
 2IF  N76   C75   O78   124.44  3.000
 2IF  O78   C75   C15   121.58  3.000
 2IF  N76   C75   C15   113.95  3.000
 2IF  H22   N76   O77   115.67  3.000
 2IF  H22   N76   C75   123.45  3.000
 2IF  O77   N76   C75   120.83  3.000
 2IF  H23   O77   N76   106.18  3.000
 2IF  H25   C131  H24   106.21  3.000
 2IF  H25   C131  C132  107.90  3.000
 2IF  H24   C131  C132  109.42  3.000
 2IF  H25   C131  C14   107.45  3.000
 2IF  H24   C131  C14   109.65  3.000
 2IF  C132  C131  C14   115.77  3.000
 2IF  H27   C132  H26   106.44  3.000
 2IF  H27   C132  N13   109.97  3.000
 2IF  H26   C132  N13   106.70  3.000
 2IF  H27   C132  C131  110.39  3.000
 2IF  H26   C132  C131  111.31  3.000
 2IF  N13   C132  C131  111.82  3.000
 2IF  H28   N13   C132  115.90  3.000
 2IF  H28   N13   C12   115.58  3.000
 2IF  C132  N13   C12   127.40  3.000
 2IF  H30   C9    H29   106.82  3.000
 2IF  H30   C9    N8    107.14  3.000
 2IF  H29   C9    N8    109.30  3.000
 2IF  H30   C9    C10   109.99  3.000
 2IF  H29   C9    C10   109.09  3.000
 2IF  N8    C9    C10   114.23  3.000
 2IF  H31   N8    C9    117.68  3.000
 2IF  H31   N8    C7    119.51  3.000
 2IF  C9    N8    C7    122.76  3.000
 2IF  C34   C2    C3    117.77  3.000
 2IF  C34   C2    C1    122.77  3.000
 2IF  C3    C2    C1    119.45  3.000
 2IF  N35   C34   O67   122.89  3.000
 2IF  O67   C34   C2    120.67  3.000
 2IF  N35   C34   C2    116.43  3.000
 2IF  H32   N35   C36   117.65  3.000
 2IF  H32   N35   C34   119.64  3.000
 2IF  C36   N35   C34   122.52  3.000
 2IF  H34   C36   H33   106.54  3.000
 2IF  H34   C36   C37   109.33  3.000
 2IF  H33   C36   C37   110.54  3.000
 2IF  H34   C36   N35   109.29  3.000
 2IF  H33   C36   N35   106.99  3.000
 2IF  C37   C36   N35   113.89  3.000
 2IF  H36   C37   H35   106.51  3.000
 2IF  H36   C37   C38   109.76  3.000
 2IF  H35   C37   C38   108.90  3.000
 2IF  H36   C37   C36   108.09  3.000
 2IF  H35   C37   C36   109.48  3.000
 2IF  C38   C37   C36   113.84  3.000
 2IF  H38   C38   H37   106.68  3.000
 2IF  H38   C38   C39   107.89  3.000
 2IF  H37   C38   C39   111.27  3.000
 2IF  H38   C38   C37   109.10  3.000
 2IF  H37   C38   C37   110.15  3.000
 2IF  C39   C38   C37   111.59  3.000
 2IF  N40   C39   O69   123.05  3.000
 2IF  O69   C39   C38   121.16  3.000
 2IF  N40   C39   C38   115.79  3.000
 2IF  H39   N40   C41   117.60  3.000
 2IF  H39   N40   C39   119.98  3.000
 2IF  C41   N40   C39   122.35  3.000
 2IF  H41   C41   H40   106.20  3.000
 2IF  H41   C41   C42   109.28  3.000
 2IF  H40   C41   C42   111.48  3.000
 2IF  H41   C41   N40   107.89  3.000
 2IF  H40   C41   N40   108.56  3.000
 2IF  C42   C41   N40   113.14  3.000
 2IF  H43   C42   H42   105.59  3.000
 2IF  H43   C42   C43   108.47  3.000
 2IF  H42   C42   C43   110.95  3.000
 2IF  H43   C42   C41   108.53  3.000
 2IF  H42   C42   C41   110.35  3.000
 2IF  C43   C42   C41   112.65  3.000
 2IF  H45   C43   H44   106.69  3.000
 2IF  H45   C43   C44   108.69  3.000
 2IF  H44   C43   C44   107.81  3.000
 2IF  H45   C43   C42   109.86  3.000
 2IF  H44   C43   C42   109.16  3.000
 2IF  C44   C43   C42   114.34  3.000
 2IF  H46   C44   N45   110.19  3.000
 2IF  H46   C44   C71   109.94  3.000
 2IF  N45   C44   C71   109.36  3.000
 2IF  H46   C44   C43   108.87  3.000
 2IF  C71   C44   C43   109.84  3.000
 2IF  N45   C44   C43   108.62  3.000
 2IF  N72   C71   O74   124.27  3.000
 2IF  N72   C71   C44   113.18  3.000
 2IF  O74   C71   C44   122.55  3.000
 2IF  H47   N72   O73   112.64  3.000
 2IF  H47   N72   C71   122.31  3.000
 2IF  O73   N72   C71   118.23  3.000
 2IF  H48   O73   N72   105.57  3.000
 2IF  H49   N45   S46   111.10  3.000
 2IF  H49   N45   C44   115.19  3.000
 2IF  S46   N45   C44   119.50  3.000
 2IF  C47   S46   O64   107.82  3.000
 2IF  C47   S46   O63   110.01  3.000
 2IF  O64   S46   O63   118.48  3.000
 2IF  C47   S46   N45   102.14  3.000
 2IF  O64   S46   N45   111.95  3.000
 2IF  O63   S46   N45   105.23  3.000
 2IF  C48   C47   C52   120.52  3.000
 2IF  C48   C47   S46   120.46  3.000
 2IF  C52   C47   S46   119.01  3.000
 2IF  H50   C52   C51   118.95  3.000
 2IF  H50   C52   C47   120.93  3.000
 2IF  C51   C52   C47   120.12  3.000
 2IF  H51   C51   C50   121.78  3.000
 2IF  H51   C51   C52   118.56  3.000
 2IF  C50   C51   C52   119.67  3.000
 2IF  H52   C48   C49   119.40  3.000
 2IF  H52   C48   C47   121.00  3.000
 2IF  C49   C48   C47   119.60  3.000
 2IF  H53   C49   C50   119.64  3.000
 2IF  H53   C49   C48   120.13  3.000
 2IF  C50   C49   C48   120.23  3.000
 2IF  O53   C50   C49   116.05  3.000
 2IF  C49   C50   C51   119.85  3.000
 2IF  O53   C50   C51   124.09  3.000
 2IF  C54   O53   C50   119.18  3.000
 2IF  H55   C54   H54   107.38  3.000
 2IF  H55   C54   C55   109.62  3.000
 2IF  H54   C54   C55   109.14  3.000
 2IF  H55   C54   O53   110.91  3.000
 2IF  H54   C54   O53   110.55  3.000
 2IF  C55   C54   O53   109.20  3.000
 2IF  C60   C55   C56   119.91  3.000
 2IF  C60   C55   C54   122.15  3.000
 2IF  C56   C55   C54   117.90  3.000
 2IF  H56   C56   C57   120.61  3.000
 2IF  H56   C56   C55   119.84  3.000
 2IF  C57   C56   C55   119.55  3.000
 2IF  C58   C57   BR3   118.92  3.000
 2IF  C58   C57   C56   121.74  3.000
 2IF  BR3   C57   C56   119.34  3.000
 2IF  H57   C60   C59   120.28  3.000
 2IF  H57   C60   C55   120.65  3.000
 2IF  C59   C60   C55   119.07  3.000
 2IF  C58   C59   BR4   118.65  3.000
 2IF  BR4   C59   C60   119.19  3.000
 2IF  C58   C59   C60   122.17  3.000
 2IF  H58   C58   C59   121.23  3.000
 2IF  H58   C58   C57   121.20  3.000
 2IF  C59   C58   C57   117.57  3.000
 2IF  N16   S17   O66   104.94  3.000
 2IF  N16   S17   O65   106.80  3.000
 2IF  O66   S17   O65   120.57  3.000
 2IF  N16   S17   C18   108.14  3.000
 2IF  O66   S17   C18   107.95  3.000
 2IF  O65   S17   C18   107.89  3.000
 2IF  C21   O24   C25   119.18  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
 2IF  CONST_01   C4    C5    C6    C1       0.00   0.0  0
 2IF  CONST_02   C4    C3    C2    C1       0.00   0.0  0
 2IF  CONST_03   C6    C5    C4    C3       0.00   0.0  0
 2IF  CONST_04   C6    C1    C2    C3       0.00   0.0  0
 2IF  CONST_05   C2    C1    C6    C5       0.00   0.0  0
 2IF  CONST_06   C2    C3    C4    C5       0.00   0.0  0
 2IF  CONST_07   C27   C28   C29   C30      0.00   0.0  0
 2IF  CONST_08   C27   C26   C31   C30      0.00   0.0  0
 2IF  CONST_09   C26   C27   C28   C29      0.00   0.0  0
 2IF  CONST_10   C26   C31   C30   C29      0.00   0.0  0
 2IF  CONST_11   C31   C26   C27   C28      0.00   0.0  0
 2IF  CONST_12   C31   C30   C29   C28      0.00   0.0  0
 2IF  CONST_13   C18   C23   C22   C21      0.00   0.0  0
 2IF  CONST_14   C18   C19   C20   C21      0.00   0.0  0
 2IF  CONST_15   C23   C22   C21   C20      0.00   0.0  0
 2IF  CONST_16   C23   C18   C19   C20      0.00   0.0  0
 2IF  CONST_17   C22   C21   C20   C19      0.00   0.0  0
 2IF  CONST_18   C22   C23   C18   C19      0.00   0.0  0
 2IF  CONST_19   C50   C51   C52   C47      0.00   0.0  0
 2IF  CONST_20   C50   C49   C48   C47      0.00   0.0  0
 2IF  CONST_21   C49   C48   C47   C52      0.00   0.0  0
 2IF  CONST_22   C49   C50   C51   C52      0.00   0.0  0
 2IF  CONST_23   C48   C47   C52   C51      0.00   0.0  0
 2IF  CONST_24   C48   C49   C50   C51      0.00   0.0  0
 2IF  CONST_25   C58   C57   C56   C55      0.00   0.0  0
 2IF  CONST_26   C58   C59   C60   C55      0.00   0.0  0
 2IF  CONST_27   C59   C58   C57   C56      0.00   0.0  0
 2IF  CONST_28   C59   C60   C55   C56      0.00   0.0  0
 2IF  CONST_29   C60   C55   C56   C57      0.00   0.0  0
 2IF  CONST_30   C60   C59   C58   C57      0.00   0.0  0
 2IF  CONST_31   C7    C6    C5    C4     180.00   0.0  0
 2IF  CONST_32   C34   C2    C3    C4     180.00   0.0  0
 2IF  CONST_33   C34   C2    C1    C6     180.00   0.0  0
 2IF  CONST_34   C2    C1    C6    C7     180.00   0.0  0
 2IF  CONST_35   C28   C29   C30   BR1    180.00   0.0  0
 2IF  CONST_36   C26   C31   C30   BR1    180.00   0.0  0
 2IF  CONST_37   BR2   C28   C29   C30    180.00   0.0  0
 2IF  CONST_38   C25   C26   C31   C30    180.00   0.0  0
 2IF  CONST_39   C25   C26   C27   C28    180.00   0.0  0
 2IF  CONST_40   C26   C27   C28   BR2    180.00   0.0  0
 2IF  CONST_41   C23   C22   C21   O24    180.00   0.0  0
 2IF  CONST_42   C19   C20   C21   O24    180.00   0.0  0
 2IF  CONST_43   S17   C18   C19   C20    180.00   0.0  0
 2IF  CONST_44   S17   C18   C23   C22    180.00   0.0  0
 2IF  CONST_45   C51   C52   C47   S46    180.00   0.0  0
 2IF  CONST_46   C49   C48   C47   S46    180.00   0.0  0
 2IF  CONST_47   O53   C50   C51   C52    180.00   0.0  0
 2IF  CONST_48   O53   C50   C49   C48    180.00   0.0  0
 2IF  CONST_49   C57   C56   C55   C54    180.00   0.0  0
 2IF  CONST_50   C59   C60   C55   C54    180.00   0.0  0
 2IF  CONST_51   BR3   C57   C56   C55    180.00   0.0  0
 2IF  CONST_52   BR4   C59   C60   C55    180.00   0.0  0
 2IF  CONST_53   BR4   C59   C58   C57    180.00   0.0  0
 2IF  CONST_54   C59   C58   C57   BR3    180.00   0.0  0
 2IF  CONST_55   H4    C5    C6    C1     180.00   0.0  0
 2IF  CONST_56   H2    C3    C2    C1     180.00   0.0  0
 2IF  CONST_57   H4    C5    C4    C3     180.00   0.0  0
 2IF  CONST_58   H1    C1    C2    C3     180.00   0.0  0
 2IF  CONST_59   H1    C1    C6    C5     180.00   0.0  0
 2IF  CONST_60   H2    C3    C4    C5     180.00   0.0  0
 2IF  CONST_61   H3    C4    C5    C6     180.00   0.0  0
 2IF  CONST_62   H13   C27   C28   C29    180.00   0.0  0
 2IF  CONST_63   H14   C31   C30   C29    180.00   0.0  0
 2IF  CONST_64   H12   C29   C28   C27    180.00   0.0  0
 2IF  CONST_65   H14   C31   C26   C27    180.00   0.0  0
 2IF  CONST_66   H13   C27   C26   C31    180.00   0.0  0
 2IF  CONST_67   H12   C29   C30   C31    180.00   0.0  0
 2IF  CONST_68   H20   C23   C22   C21    180.00   0.0  0
 2IF  CONST_69   H18   C19   C20   C21    180.00   0.0  0
 2IF  CONST_70   H19   C22   C21   C20    180.00   0.0  0
 2IF  CONST_71   H20   C23   C18   C19    180.00   0.0  0
 2IF  CONST_72   H17   C20   C21   C22    180.00   0.0  0
 2IF  CONST_73   H18   C19   C18   C23    180.00   0.0  0
 2IF  CONST_74   H19   C22   C23   C18    180.00   0.0  0
 2IF  CONST_75   H17   C20   C19   C18    180.00   0.0  0
 2IF  CONST_76   H3    C4    C3    C2     180.00   0.0  0
 2IF  CONST_77   H51   C51   C52   C47    180.00   0.0  0
 2IF  CONST_78   H53   C49   C48   C47    180.00   0.0  0
 2IF  CONST_79   H52   C48   C47   C52    180.00   0.0  0
 2IF  CONST_80   H53   C49   C50   C51    180.00   0.0  0
 2IF  CONST_81   H50   C52   C47   C48    180.00   0.0  0
 2IF  CONST_82   H51   C51   C50   C49    180.00   0.0  0
 2IF  CONST_83   H50   C52   C51   C50    180.00   0.0  0
 2IF  CONST_84   H52   C48   C49   C50    180.00   0.0  0
 2IF  CONST_85   H58   C58   C57   C56    180.00   0.0  0
 2IF  CONST_86   H57   C60   C55   C56    180.00   0.0  0
 2IF  CONST_87   H56   C56   C55   C60    180.00   0.0  0
 2IF  CONST_88   H58   C58   C59   C60    180.00   0.0  0
 2IF  CONST_89   H56   C56   C57   C58    180.00   0.0  0
 2IF  CONST_90   H57   C60   C59   C58    180.00   0.0  0
 2IF  CONST_91   C9    N8    C7    C6     180.00   0.0  0
 2IF  CONST_92   C36   N35   C34   C2     180.00   0.0  0
 2IF  CONST_93   H31   N8    C7    C6       0.00   0.0  0
 2IF  CONST_94   H32   N35   C34   C2       0.00   0.0  0
 2IF  CONST_95   C132  N13   C12   C11      0.00   0.0  0
 2IF  CONST_96   O77   N76   C75   C15    180.00   0.0  0
 2IF  CONST_97   O77   N76   C75   O78      0.00   0.0  0
 2IF  CONST_98   O70   C12   N13   C132   180.00   0.0  0
 2IF  CONST_99   O68   C7    N8    C9       0.00   0.0  0
 2IF  CONST_100  C36   N35   C34   O67      0.00   0.0  0
 2IF  CONST_101  C41   N40   C39   C38    180.00   0.0  0
 2IF  CONST_102  C41   N40   C39   O69      0.00   0.0  0
 2IF  CONST_103  O73   N72   C71   C44    180.00   0.0  0
 2IF  CONST_104  O73   N72   C71   O74      0.00   0.0  0
 2IF  CONST_105  H28   N13   C12   C11    180.00   0.0  0
 2IF  CONST_106  H22   N76   C75   C15      0.00   0.0  0
 2IF  CONST_107  H22   N76   C75   O78    180.00   0.0  0
 2IF  CONST_108  H28   N13   C12   O70      0.00   0.0  0
 2IF  CONST_109  H31   N8    C7    O68    180.00   0.0  0
 2IF  CONST_110  H32   N35   C34   O67    180.00   0.0  0
 2IF  CONST_111  H39   N40   C39   C38      0.00   0.0  0
 2IF  CONST_112  H39   N40   C39   O69    180.00   0.0  0
 2IF  Var_01     O68   C7    C6    C1    -146.90  30.0  2
 2IF  Var_02     N8    C7    C6    C1      34.09  30.0  2
 2IF  Var_03     N35   C34   C2    C1      33.61  30.0  2
 2IF  Var_04     O67   C34   C2    C1    -147.88  30.0  2
 2IF  Var_05     N35   C34   C2    C3    -147.63  30.0  2
 2IF  Var_06     O67   C34   C2    C3      30.89  30.0  2
 2IF  Var_07     O68   C7    C6    C5      31.14  30.0  2
 2IF  Var_08     N8    C7    C6    C5    -147.87  30.0  2
 2IF  Var_09     O24   C25   C26   C27     18.08  30.0  2
 2IF  Var_10     O24   C25   C26   C31   -164.08  30.0  2
 2IF  Var_11     C21   O24   C25   C26   -175.52  30.0  1
 2IF  Var_12     C22   C21   O24   C25    175.57  30.0  2
 2IF  Var_13     C20   C21   O24   C25     -4.31  30.0  2
 2IF  Var_14     O65   S17   C18   C19    170.49  30.0  2
 2IF  Var_15     O66   S17   C18   C19     38.70  30.0  2
 2IF  Var_16     N16   S17   C18   C19    -74.34  30.0  2
 2IF  Var_17     O65   S17   C18   C23    -10.77  30.0  2
 2IF  Var_18     O66   S17   C18   C23   -142.56  30.0  2
 2IF  Var_19     N16   S17   C18   C23    104.40  30.0  2
 2IF  Var_20     C52   C47   S46   N45    -75.07  30.0  2
 2IF  Var_21     C48   C47   S46   N45    104.07  30.0  2
 2IF  Var_22     C52   C47   S46   O63     36.29  30.0  2
 2IF  Var_23     C48   C47   S46   O63   -144.57  30.0  2
 2IF  Var_24     C52   C47   S46   O64    166.85  30.0  2
 2IF  Var_25     C48   C47   S46   O64    -14.02  30.0  2
 2IF  Var_26     C54   O53   C50   C51      1.84  30.0  2
 2IF  Var_27     C54   O53   C50   C49   -178.42  30.0  2
 2IF  Var_28     C55   C54   O53   C50    177.62  30.0  1
 2IF  Var_29     C56   C55   C54   O53    160.34  30.0  2
 2IF  Var_30     C60   C55   C54   O53    -21.92  30.0  2
 2IF  Var_31     H15   C25   C26   C27   -102.88  30.0  2
 2IF  Var_32     H16   C25   C26   C27    139.77  30.0  2
 2IF  Var_33     H15   C25   C26   C31     74.95  30.0  2
 2IF  Var_34     H16   C25   C26   C31    -42.39  30.0  2
 2IF  Var_35     H54   C54   C55   C56    -78.70  30.0  3
 2IF  Var_36     H55   C54   C55   C56     38.65  30.0  3
 2IF  Var_37     H54   C54   C55   C60     99.03  30.0  3
 2IF  Var_38     H55   C54   C55   C60   -143.61  30.0  3
 2IF  Var_39     C18   S17   N16   C15    -68.19  30.0  1
 2IF  Var_40     C47   S46   N45   C44    -70.13  30.0  3
 2IF  Var_41     H15   C25   O24   C21    -55.45  30.0  3
 2IF  Var_42     H16   C25   O24   C21     63.57  30.0  3
 2IF  Var_43     H21   N16   S17   C18     71.57  30.0  3
 2IF  Var_44     H49   N45   S46   C47    151.93  30.0  2
 2IF  Var_45     H54   C54   O53   C50     57.53  30.0  1
 2IF  Var_46     H55   C54   O53   C50    -61.47  30.0  1
 2IF  Var_47     C10   C9    N8    C7      75.87  30.0  1
 2IF  Var_48     N13   C12   C11   C10    -77.38  30.0  3
 2IF  Var_49     O70   C12   C11   C10    101.19  30.0  3
 2IF  Var_50     N8    C9    C10   C11     68.87  30.0  1
 2IF  Var_51     C131  C132  N13   C12    -88.05  30.0  1
 2IF  Var_52     C9    C10   C11   C12    -60.52  30.0  2
 2IF  Var_53     N13   C132  C131  C14    170.67  30.0  1
 2IF  Var_54     O65   S17   N16   C15     47.70  30.0  1
 2IF  Var_55     O66   S17   N16   C15    176.78  30.0  1
 2IF  Var_56     C132  C131  C14   C15     74.93  30.0  3
 2IF  Var_57     C37   C36   N35   C34     81.23  30.0  3
 2IF  Var_58     C38   C37   C36   N35     58.57  30.0  2
 2IF  Var_59     C39   C38   C37   C36     62.25  30.0  2
 2IF  Var_60     N40   C39   C38   C37   -116.96  30.0  3
 2IF  Var_61     O69   C39   C38   C37     62.00  30.0  3
 2IF  Var_62     C42   C41   N40   C39    -81.17  30.0  3
 2IF  Var_63     C43   C42   C41   N40    171.76  30.0  1
 2IF  Var_64     C44   C43   C42   C41    -67.52  30.0  3
 2IF  Var_65     O63   S46   N45   C44    174.95  30.0  3
 2IF  Var_66     O64   S46   N45   C44     44.97  30.0  3
 2IF  Var_67     H29   C9    N8    C7     -46.65  30.0  1
 2IF  Var_68     H30   C9    N8    C7    -162.05  30.0  1
 2IF  Var_69     H31   N8    C9    C10   -106.52  30.0  3
 2IF  Var_70     H29   C9    C10   C11   -168.50  30.0  1
 2IF  Var_71     H30   C9    C10   C11    -51.64  30.0  1
 2IF  Var_72     H26   C132  N13   C12    150.02  30.0  1
 2IF  Var_73     H27   C132  N13   C12     34.96  30.0  1
 2IF  Var_74     H5    C10   C11   C12    179.98  30.0  2
 2IF  Var_75     H6    C10   C11   C12     64.31  30.0  2
 2IF  Var_76     H26   C132  C131  C14    -70.08  30.0  1
 2IF  Var_77     H27   C132  C131  C14     47.90  30.0  1
 2IF  Var_78     H24   C131  C14   C15    -49.43  30.0  3
 2IF  Var_79     H25   C131  C14   C15   -164.45  30.0  3
 2IF  Var_80     H21   N16   S17   O65   -172.54  30.0  3
 2IF  Var_81     H21   N16   S17   O66    -43.46  30.0  3
 2IF  Var_82     H28   N13   C132  C131    79.23  30.0  3
 2IF  Var_83     H9    C14   C131  C132   -50.09  30.0  2
 2IF  Var_84     H10   C14   C131  C132  -166.16  30.0  2
 2IF  Var_85     H24   C131  C132  N13    -64.85  30.0  3
 2IF  Var_86     H25   C131  C132  N13     50.29  30.0  3
 2IF  Var_87     H7    C11   C12   N13    161.75  30.0  2
 2IF  Var_88     H8    C11   C12   N13     46.01  30.0  2
 2IF  Var_89     H7    C11   C12   O70    -19.68  30.0  2
 2IF  Var_90     H8    C11   C12   O70   -135.42  30.0  2
 2IF  Var_91     H7    C11   C10   C9      59.07  30.0  3
 2IF  Var_92     H8    C11   C10   C9     175.26  30.0  3
 2IF  Var_93     H5    C10   C9    N8    -171.69  30.0  3
 2IF  Var_94     H6    C10   C9    N8     -56.90  30.0  3
 2IF  Var_95     H33   C36   N35   C34   -156.33  30.0  3
 2IF  Var_96     H34   C36   N35   C34    -41.35  30.0  3
 2IF  Var_97     H35   C37   C36   N35    -63.57  30.0  2
 2IF  Var_98     H36   C37   C36   N35   -179.21  30.0  2
 2IF  Var_99     H37   C38   C37   C36    -61.86  30.0  2
 2IF  Var_100    H38   C38   C37   C36   -178.63  30.0  2
 2IF  Var_101    H32   N35   C36   C37   -103.81  30.0  1
 2IF  Var_102    H33   C36   C37   C38    -61.90  30.0  3
 2IF  Var_103    H34   C36   C37   C38   -178.87  30.0  3
 2IF  Var_104    H35   C37   C38   C39   -175.30  30.0  3
 2IF  Var_105    H36   C37   C38   C39    -59.05  30.0  3
 2IF  Var_106    H40   C41   N40   C39     43.13  30.0  3
 2IF  Var_107    H41   C41   N40   C39    157.81  30.0  3
 2IF  Var_108    H37   C38   C39   O69   -174.53  30.0  1
 2IF  Var_109    H38   C38   C39   O69    -57.83  30.0  1
 2IF  Var_110    H37   C38   C39   N40      6.52  30.0  1
 2IF  Var_111    H38   C38   C39   N40    123.21  30.0  1
 2IF  Var_112    H42   C42   C41   N40     47.15  30.0  1
 2IF  Var_113    H43   C42   C41   N40    -68.11  30.0  1
 2IF  Var_114    H44   C43   C42   C41     53.32  30.0  3
 2IF  Var_115    H45   C43   C42   C41    169.98  30.0  3
 2IF  Var_116    H39   N40   C41   C42    102.00  30.0  1
 2IF  Var_117    H40   C41   C42   C43     49.07  30.0  3
 2IF  Var_118    H41   C41   C42   C43    -68.01  30.0  3
 2IF  Var_119    H42   C42   C43   C44     56.77  30.0  1
 2IF  Var_120    H43   C42   C43   C44    172.32  30.0  1
 2IF  Var_121    H49   N45   S46   O63     37.01  30.0  2
 2IF  Var_122    H49   N45   S46   O64    -92.98  30.0  2

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
 2IF  chir_01  C15  C75  N16  C14  positiv
 2IF  chir_02  C44  C43  N45  C71  negativ

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
 2IF  plan-1   C1    0.020
 2IF  plan-1   C3    0.020
 2IF  plan-1   C4    0.020
 2IF  plan-1   C5    0.020
 2IF  plan-1   C6    0.020
 2IF  plan-1   C7    0.020
 2IF  plan-1   C2    0.020
 2IF  plan-1   C34   0.020
 2IF  plan-1   H1    0.020
 2IF  plan-1   H2    0.020
 2IF  plan-1   H3    0.020
 2IF  plan-1   H4    0.020
 2IF  plan-2   C38   0.020
 2IF  plan-2   C39   0.020
 2IF  plan-2   O69   0.020
 2IF  plan-2   N40   0.020
 2IF  plan-2   C41   0.020
 2IF  plan-2   H39   0.020
 2IF  plan-3   C44   0.020
 2IF  plan-3   C71   0.020
 2IF  plan-3   O74   0.020
 2IF  plan-3   N72   0.020
 2IF  plan-3   O73   0.020
 2IF  plan-3   H47   0.020
 2IF  plan-4   C30   0.020
 2IF  plan-4   C29   0.020
 2IF  plan-4   C28   0.020
 2IF  plan-4   BR2   0.020
 2IF  plan-4   C27   0.020
 2IF  plan-4   C31   0.020
 2IF  plan-4   C26   0.020
 2IF  plan-4   C25   0.020
 2IF  plan-4   H13   0.020
 2IF  plan-4   H14   0.020
 2IF  plan-4   H12   0.020
 2IF  plan-4   BR1   0.020
 2IF  plan-5   C21   0.020
 2IF  plan-5   C20   0.020
 2IF  plan-5   C19   0.020
 2IF  plan-5   C22   0.020
 2IF  plan-5   C23   0.020
 2IF  plan-5   C18   0.020
 2IF  plan-5   H17   0.020
 2IF  plan-5   H18   0.020
 2IF  plan-5   H19   0.020
 2IF  plan-5   H20   0.020
 2IF  plan-5   S17   0.020
 2IF  plan-5   O24   0.020
 2IF  plan-6   S46   0.020
 2IF  plan-6   C47   0.020
 2IF  plan-6   C52   0.020
 2IF  plan-6   C51   0.020
 2IF  plan-6   C48   0.020
 2IF  plan-6   C49   0.020
 2IF  plan-6   C50   0.020
 2IF  plan-6   O53   0.020
 2IF  plan-6   H50   0.020
 2IF  plan-6   H51   0.020
 2IF  plan-6   H52   0.020
 2IF  plan-6   H53   0.020
 2IF  plan-7   C54   0.020
 2IF  plan-7   C55   0.020
 2IF  plan-7   C56   0.020
 2IF  plan-7   C57   0.020
 2IF  plan-7   BR3   0.020
 2IF  plan-7   C60   0.020
 2IF  plan-7   C59   0.020
 2IF  plan-7   BR4   0.020
 2IF  plan-7   C58   0.020
 2IF  plan-7   H56   0.020
 2IF  plan-7   H57   0.020
 2IF  plan-7   H58   0.020
 2IF  plan-8   C6    0.020
 2IF  plan-8   C7    0.020
 2IF  plan-8   C9    0.020
 2IF  plan-8   N8    0.020
 2IF  plan-8   O68   0.020
 2IF  plan-8   H31   0.020
 2IF  plan-9   C11   0.020
 2IF  plan-9   C12   0.020
 2IF  plan-9   C132  0.020
 2IF  plan-9   N13   0.020
 2IF  plan-9   O70   0.020
 2IF  plan-9   H28   0.020
 2IF  plan-10  C15   0.020
 2IF  plan-10  C75   0.020
 2IF  plan-10  O78   0.020
 2IF  plan-10  N76   0.020
 2IF  plan-10  O77   0.020
 2IF  plan-10  H22   0.020
 2IF  plan-11  C2    0.020
 2IF  plan-11  C34   0.020
 2IF  plan-11  O67   0.020
 2IF  plan-11  N35   0.020
 2IF  plan-11  C36   0.020
 2IF  plan-11  H32   0.020

