# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jan 24 21:17:30 2023
#   Inital geometry file: a 437 line input string
#   Ligand name: N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8
#
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
 XR4  XR4  "N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)"  ligand  189  101  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XR4
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
 XR4  C10   C   CR6   0  .  -14.7411  -4.1892  -0.2877
 XR4  C15   C   C     0  .  -15.6335  -5.2163   3.9361
 XR4  C22   C   CH2   0  .  -13.0429  -6.2703   6.8662
 XR4  C26   C   CH2   0  .   -9.6559  -7.1253   4.1395
 XR4  C28   C   CH2   0  .   -9.7460  -6.0977   2.0272
 XR4  C02   C   CR6   0  .   -8.2493  -3.3091  -3.8109
 XR4  C03   C   CR16  0  .   -9.0510  -3.4185  -4.9301
 XR4  C05   C   CR6   0  .  -10.9099  -3.6161  -3.6953
 XR4  C07   C   CR6   0  .  -13.0644  -3.9030  -2.5320
 XR4  C08   C   CR16  0  .  -14.4323  -3.5882  -2.6152
 XR4  C09   C   CR16  0  .  -15.2512  -3.7479  -1.5127
 XR4  C11   C   C     0  .  -15.6165  -4.3304   0.9086
 XR4  C14   C   CR16  0  .  -15.7184  -3.8179   3.3251
 XR4  C16   C   C     0  .  -14.1905  -5.5971   4.2583
 XR4  C18   C   C     0  .  -13.6048  -3.2612   4.6031
 XR4  C19   C   C     0  .  -15.0175  -2.8241   4.2507
 XR4  C23   C   CH2   0  .  -11.9329  -7.0464   6.1725
 XR4  C25   C   CH2   0  .   -9.6222  -6.8813   5.6371
 XR4  C29   C   CH2   0  .   -8.3164  -6.2113   1.5055
 XR4  C31   C   CH2   0  .   -7.3522  -7.3524  -0.3412
 XR4  C32   C   CH2   0  .   -6.0088  -6.6275  -0.4140
 XR4  C34   C   CH2   0  .   -4.4509  -8.2972   0.2722
 XR4  C35   C   CH2   0  .   -4.0600  -7.5198   1.5128
 XR4  C37   C   CH2   0  .   -4.9815  -6.6087   3.5168
 XR4  C38   C   CH2   0  .   -5.4578  -5.1562   3.4114
 XR4  C39   C   C     0  .   -4.6871  -4.3174   2.4159
 XR4  C42   C   CH2   0  .   -2.7954  -2.9075   1.8790
 XR4  C43   C   CH2   0  .   -3.2302  -1.4794   2.1886
 XR4  C44   C   CH1   0  .   -3.0026  -1.1265   3.6629
 XR4  C45   C   CH2   0  .   -3.5226  -2.2181   4.6022
 XR4  C46   C   CH2   0  .   -3.0646  -3.6010   4.1622
 XR4  C50   C   CR6   0  .   -4.2113   2.3085   4.6462
 XR4  C51   C   CR16  0  .   -3.8398   3.6558   4.5813
 XR4  C52   C   CR16  0  .   -4.7784   4.6694   4.5937
 XR4  C53   C   CR6   0  .   -6.1504   4.3697   4.6597
 XR4  C55   C   CR6   0  .   -8.3768   5.3494   4.2115
 XR4  C57   C   CR6   0  .  -10.0862   4.1396   3.3420
 XR4  C59   C   CR6   0  .   -9.7566   1.7661   2.8564
 XR4  C60   C   CR16  0  .   -8.4518   1.7324   2.3675
 XR4  C61   C   CR16  0  .   -7.7450   0.5452   2.3694
 XR4  C62   C   CR6   0  .   -8.3304  -0.6156   2.8477
 XR4  C64   C   CR6   0  .   -9.6427  -0.6130   3.3113
 XR4  C69   C   CT    0  .  -12.2897  -2.3605   5.5304
 XR4  C70   C   CH3   0  .  -13.0189  -1.0951   5.0990
 XR4  C71   C   CH3   0  .  -12.5409  -2.6619   7.0074
 XR4  C72   C   CH3   0  .  -12.6897  -3.5452   4.6572
 XR4  C73   C   CR16  0  .  -10.3437   0.5906   3.3076
 XR4  C74   C   CR6   0  .  -10.9131   5.2834   3.3315
 XR4  C75   C   CH3   0  .  -12.3182   5.2655   2.8203
 XR4  C76   C   CR16  0  .  -10.3035   6.4265   3.8083
 XR4  C78   C   CR16  0  .   -6.5311   3.0354   4.7896
 XR4  C79   C   CR6   0  .   -5.5638   2.0604   4.7816
 XR4  C81   C   CR6   0  .  -13.4046  -4.5161  -0.2596
 XR4  C83   C   CR16  0  .  -12.5622  -4.3964  -1.3342
 XR4  C85   C   CR6   0  .   -8.9488  -3.3541  -2.5829
 XR4  C87   C   CR6   0  .   -8.7102  -3.1648  -0.0878
 XR4  C88   C   CR16  0  .  -10.0061  -2.8100   0.2857
 XR4  C89   C   CR6   0  .  -10.3615  -2.7042   1.6297
 XR4  C94   C   CT    0  .  -12.1339   0.3608   2.6109
 XR4  C95   C   CH3   0  .  -10.6331   0.6201   2.6490
 XR4  C96   C   CH3   0  .  -12.8737   1.5776   2.0545
 XR4  C97   C   CH3   0  .  -12.6769  -0.0342   3.9788
 XR4  C98   C   CR6   0  .   -9.4173  -3.0070   2.6098
 XR4  CA0   C   CR16  0  .   -8.1310  -3.3755   2.2488
 XR4  CA1   C   CR16  0  .   -7.7752  -3.4387   0.9151
 XR4  F80   F   F     0  .   -5.9829   0.7926   4.9290
 XR4  F82   F   F     0  .  -12.9018  -5.0559   0.8573
 XR4  N04   N   N     0  .  -10.3747  -3.5690  -4.9077
 XR4  N06   N   NH1   0  .  -12.2692  -3.7515  -3.6448
 XR4  N13   N   NH1   0  .  -15.0855  -3.7915   2.0197
 XR4  N17   N   NR6   0  .  -13.5903  -4.6086   5.1428
 XR4  N41   N   NT    0  .   -3.4747  -3.8204   2.7846
 XR4  N54   N   NH1   0  .   -7.0680   5.4006   4.6187
 XR4  N56   N   N     0  .   -8.8426   4.1883   3.7907
 XR4  N58   N   NH1   0  .  -10.5113   2.9521   2.8344
 XR4  N65   N   NC1   0  .  -10.2645  -1.7966   3.7457
 XR4  N77   N   N     0  .   -9.0460   6.4957   4.2475
 XR4  N84   N   N     0  .  -10.2622  -3.5111  -2.5451
 XR4  N86   N   NH1   0  .   -8.2594  -3.2317  -1.4109
 XR4  N90   N   NC1   0  .  -11.6770  -2.3517   1.9768
 XR4  O12   O   O     0  .  -16.7337  -4.8261   0.8365
 XR4  O24   O   O2    0  .  -10.7638  -6.2544   6.1812
 XR4  O27   O   O2    0  .   -9.8250  -5.9161   3.4278
 XR4  O30   O   O2    0  .   -8.3863  -6.5079   0.1228
 XR4  O33   O   O2    0  .   -4.9223  -7.4584  -0.7526
 XR4  O36   O   O2    0  .   -5.1970  -7.3042   2.3174
 XR4  O40   O   O     0  .   -5.1000  -4.2026   1.2688
 XR4  O49   O   O     0  .   -2.0466   1.3626   4.8940
 XR4  O67   O   OS    0  .  -10.1012  -0.9126   6.1061
 XR4  O68   O   OS    0  .   -9.8415  -3.3715   5.6999
 XR4  O92   O   OS    0  .  -13.8915  -1.3012   1.5105
 XR4  O93   O   OS    0  .  -11.8883  -0.6432   0.1504
 XR4  S66   S   S     0  .  -10.4909  -2.1085   5.3713
 XR4  S91   S   S     0  .  -12.4670  -0.9964   1.4367
 XR4  CL63  CL  CL    0  .   -7.4143  -2.0827   2.8648
 XR4  CL99  CL  CL    0  .   -9.8599  -2.9982   4.2837
 XR4  H1    H   H     0  .  -16.2273  -5.2333   4.8539
 XR4  H2    H   H     0  .  -16.0616  -5.9612   3.2650
 XR4  H3    H   HCH2  0  .  -12.8552  -6.2286   7.9387
 XR4  H4    H   HCH2  0  .  -13.9873  -6.8015   6.7327
 XR4  H5    H   HCH2  0  .  -10.4488  -7.8401   3.8808
 XR4  H6    H   HCH2  0  .   -8.7118  -7.6255   3.8894
 XR4  H7    H   HCH2  0  .  -10.2342  -5.2338   1.5669
 XR4  H8    H   HCH2  0  .  -10.3201  -6.9800   1.7172
 XR4  H9    H   HCH3  0  .   -6.4332  -2.2024  -3.4482
 XR4  H10   H   HCH3  0  .   -6.2256  -3.9514  -3.4101
 XR4  H11   H   HCH3  0  .   -6.4479  -3.1258  -4.9433
 XR4  H12   H   HCR6  0  .   -8.5937  -3.3800  -5.9143
 XR4  H13   H   HCR6  0  .  -14.8456  -3.2170  -3.5447
 XR4  H14   H   HCR6  0  .  -16.2995  -3.4904  -1.5885
 XR4  H15   H   HCR6  0  .  -16.7688  -3.5335   3.2220
 XR4  H16   H   H     0  .  -14.1711  -6.5851   4.7109
 XR4  H17   H   H     0  .  -13.5985  -5.6585   3.3396
 XR4  H18   H   H     0  .  -12.9545  -3.2403   3.7223
 XR4  H19   H   H     0  .  -13.1729  -2.5756   5.3258
 XR4  H20   H   H     0  .  -14.9882  -1.8268   3.8002
 XR4  H21   H   H     0  .  -15.5997  -2.7381   5.1705
 XR4  H22   H   HCH2  0  .  -11.7756  -7.9911   6.7108
 XR4  H23   H   HCH2  0  .  -12.2335  -7.3072   5.1515
 XR4  H24   H   HCH2  0  .   -9.4442  -7.8499   6.1256
 XR4  H25   H   HCH2  0  .   -8.7740  -6.2364   5.8805
 XR4  H26   H   HCH2  0  .   -7.7806  -7.0108   2.0309
 XR4  H27   H   HCH2  0  .   -7.7759  -5.2795   1.6995
 XR4  H28   H   HCH2  0  .   -7.6252  -7.6725  -1.3488
 XR4  H29   H   HCH2  0  .   -7.2787  -8.2500   0.2876
 XR4  H30   H   HCH2  0  .   -5.8003  -6.0786   0.5098
 XR4  H31   H   HCH2  0  .   -6.0618  -5.8825  -1.2105
 XR4  H32   H   HCH2  0  .   -5.1556  -9.0935   0.5437
 XR4  H33   H   HCH2  0  .   -3.5556  -8.7758  -0.1299
 XR4  H34   H   HCH2  0  .   -3.3066  -8.0914   2.0711
 XR4  H35   H   HCH2  0  .   -3.5784  -6.5799   1.2184
 XR4  H36   H   HCH2  0  .   -3.9321  -6.6630   3.8317
 XR4  H37   H   HCH2  0  .   -5.5659  -7.1053   4.2965
 XR4  H38   H   HCH2  0  .   -5.4438  -4.7214   4.4088
 XR4  H39   H   HCH2  0  .   -6.5024  -5.1497   3.0932
 XR4  H40   H   HCH2  0  .   -1.7187  -3.0232   2.0297
 XR4  H41   H   HCH2  0  .   -3.0098  -3.1701   0.8466
 XR4  H42   H   HCH2  0  .   -2.6893  -0.7725   1.5559
 XR4  H43   H   HCH2  0  .   -4.2925  -1.3725   1.9479
 XR4  H44   H   HCH1  0  .   -1.9342  -0.9874   3.8367
 XR4  H45   H   HCH2  0  .   -4.6179  -2.2006   4.6185
 XR4  H46   H   HCH2  0  .   -3.1828  -2.0180   5.6206
 XR4  H47   H   HCH2  0  .   -3.4493  -4.3723   4.8227
 XR4  H48   H   HCH2  0  .   -1.9749  -3.6751   4.2066
 XR4  H49   H   HCR6  0  .   -2.7910   3.9104   4.5088
 XR4  H50   H   HCR6  0  .   -4.4544   5.6994   4.5089
 XR4  H51   H   HCR6  0  .   -7.9858   2.6276   1.9821
 XR4  H52   H   HCR6  0  .   -6.7371   0.5167   1.9754
 XR4  H53   H   HCH3  0  .  -12.7103  -0.2225   5.6733
 XR4  H54   H   HCH3  0  .  -12.8803  -0.8902   4.0382
 XR4  H55   H   HCH3  0  .  -14.0870  -1.2395   5.2668
 XR4  H56   H   HCH3  0  .  -12.2582  -1.8287   7.6502
 XR4  H57   H   HCH3  0  .  -13.6082  -2.8380   7.1446
 XR4  H58   H   HCH3  0  .  -12.0112  -3.5550   7.3369
 XR4  H59   H   HCH3  0  .  -13.7614  -3.7078   4.7749
 XR4  H60   H   HCH3  0  .  -12.4998  -3.3576   3.6005
 XR4  H61   H   HCH3  0  .  -12.1799  -4.4637   4.9484
 XR4  H62   H   HCR6  0  .  -11.3680   0.6061   3.6553
 XR4  H63   H   HCH3  0  .  -12.9577   4.5941   3.3996
 XR4  H64   H   HCH3  0  .  -12.7595   6.2593   2.8800
 XR4  H65   H   HCH3  0  .  -12.3686   4.9438   1.7777
 XR4  H66   H   HCR6  0  .  -10.8674   7.3544   3.8333
 XR4  H67   H   HCR6  0  .   -7.5630   2.7506   4.8937
 XR4  H68   H   HCR6  0  .  -11.5306  -4.6962  -1.2348
 XR4  H69   H   HCR6  0  .  -10.7537  -2.6254  -0.4651
 XR4  H70   H   HCH3  0  .  -10.4509   1.4822   3.2924
 XR4  H71   H   HCH3  0  .  -10.0814  -0.2178   3.0724
 XR4  H72   H   HCH3  0  .  -10.2278   0.8492   1.6646
 XR4  H73   H   HCH3  0  .  -12.7103   2.4163   2.7320
 XR4  H74   H   HCH3  0  .  -12.5019   1.8690   1.0725
 XR4  H75   H   HCH3  0  .  -13.9480   1.4092   1.9902
 XR4  H76   H   HCH3  0  .  -12.4825   0.7863   4.6696
 XR4  H77   H   HCH3  0  .  -13.7552  -0.2049   3.9597
 XR4  H78   H   HCH3  0  .  -12.1783  -0.9167   4.3856
 XR4  H79   H   HCR6  0  .   -7.4040  -3.6167   3.0130
 XR4  H80   H   HCR6  0  .   -6.7633  -3.7174   0.6515
 XR4  H81   H   HNH1  0  .  -12.7349  -3.6550  -4.5348
 XR4  H82   H   HNH1  0  .  -14.2920  -3.1774   1.8962
 XR4  H83   H   HNH1  0  .   -4.6788   0.0980   3.7177
 XR4  H84   H   HNH1  0  .   -6.7151   6.3348   4.7647
 XR4  H85   H   HNH1  0  .  -11.4966   2.8565   2.6409
 XR4  H86   H   HNC1  0  .  -10.0629  -2.6482   3.2115
 XR4  H87   H   HNH1  0  .   -7.2551  -3.2456  -1.5006
 XR4  H88   H   HNC1  0  .  -12.0836  -2.7880   2.7986
 XR4  C20   C   C     0  .  -13.1181  -4.8440   6.3777
 XR4  C01   C   CH3   0  .   -6.7662  -3.1386  -3.9019
 XR4  O21   O   O     0  .  -12.6734  -3.9503   7.0927
 XR4  N47   N   NH1   0  .   -3.6994   0.1053   3.9577
 XR4  C48   C   C     0  .   -3.1924   1.2328   4.4835

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
 XR4  C01   C02   single    1.496  0.020  1.496
 XR4  C03   C02   aromatic  1.381  0.020  1.381
 XR4  C03   N04   aromatic  1.332  0.020  1.332
 XR4  C02   C85   aromatic  1.414  0.020  1.414
 XR4  N04   C05   aromatic  1.326  0.020  1.326
 XR4  C85   N86   single    1.365  0.020  1.365
 XR4  C85   N84   aromatic  1.323  0.020  1.323
 XR4  C05   N84   aromatic  1.324  0.020  1.324
 XR4  C05   N06   single    1.367  0.020  1.367
 XR4  N86   C87   single    1.399  0.020  1.399
 XR4  N06   C07   single    1.376  0.020  1.376
 XR4  C07   C08   aromatic  1.406  0.020  1.406
 XR4  C07   C83   aromatic  1.389  0.020  1.389
 XR4  C87   CA1   aromatic  1.398  0.020  1.398
 XR4  C87   C88   aromatic  1.395  0.020  1.395
 XR4  CA1   CA0   aromatic  1.382  0.020  1.382
 XR4  C08   C09   aromatic  1.383  0.020  1.383
 XR4  C83   C81   aromatic  1.371  0.020  1.371
 XR4  C88   C89   aromatic  1.394  0.020  1.394
 XR4  CA0   C98   aromatic  1.386  0.020  1.386
 XR4  C09   C10   aromatic  1.398  0.020  1.398
 XR4  C81   C10   aromatic  1.376  0.020  1.376
 XR4  C81   F82   single    1.339  0.020  1.339
 XR4  C10   C11   single    1.489  0.020  1.489
 XR4  C89   C98   aromatic  1.394  0.020  1.394
 XR4  C89   N90   single    1.405  0.020  1.405
 XR4  C98   CL99  single    1.732  0.020  1.732
 XR4  O93   S91   double    1.454  0.020  1.454
 XR4  O12   C11   double    1.224  0.020  1.224
 XR4  C11   N13   single    1.344  0.020  1.344
 XR4  O33   C32   single    1.409  0.020  1.409
 XR4  O33   C34   single    1.406  0.020  1.406
 XR4  N90   S91   single    1.659  0.020  1.659
 XR4  C32   C31   single    1.528  0.020  1.528
 XR4  S91   O92   double    1.459  0.020  1.459
 XR4  S91   C94   single    1.825  0.020  1.825
 XR4  C31   O30   single    1.413  0.020  1.413
 XR4  C95   C94   single    1.523  0.020  1.523
 XR4  N13   C14   single    1.451  0.020  1.451
 XR4  C34   C35   single    1.515  0.020  1.515
 XR4  O30   C29   single    1.416  0.020  1.416
 XR4  O40   C39   double    1.225  0.020  1.225
 XR4  C94   C96   single    1.529  0.020  1.529
 XR4  C94   C97   single    1.524  0.020  1.524
 XR4  C15   C14   single    1.528  0.020  1.528
 XR4  C15   C16   single    1.527  0.020  1.527
 XR4  C14   C19   single    1.528  0.020  1.528
 XR4  C35   O36   single    1.409  0.020  1.409
 XR4  C39   C38   single    1.513  0.020  1.513
 XR4  C39   N41   single    1.361  0.020  1.361
 XR4  C38   C37   single    1.532  0.020  1.532
 XR4  C16   N17   single    1.456  0.020  1.456
 XR4  C29   C28   single    1.526  0.020  1.526
 XR4  O36   C37   single    1.403  0.020  1.403
 XR4  C28   O27   single    1.415  0.020  1.415
 XR4  C19   C18   single    1.520  0.020  1.520
 XR4  C42   N41   single    1.454  0.020  1.454
 XR4  C42   C43   single    1.525  0.020  1.525
 XR4  N41   C46   single    1.454  0.020  1.454
 XR4  C43   C44   single    1.533  0.020  1.533
 XR4  N17   C18   single    1.452  0.020  1.452
 XR4  N17   C20   single    1.343  0.020  1.343
 XR4  CL63  C62   single    1.730  0.020  1.730
 XR4  O27   C26   single    1.413  0.020  1.413
 XR4  C46   C45   single    1.522  0.020  1.522
 XR4  C44   C45   single    1.531  0.020  1.531
 XR4  C44   N47   single    1.446  0.020  1.446
 XR4  C22   C20   single    1.510  0.020  1.510
 XR4  C22   C23   single    1.522  0.020  1.522
 XR4  C20   O21   double    1.228  0.020  1.228
 XR4  C23   O24   single    1.412  0.020  1.412
 XR4  N47   C48   single    1.343  0.020  1.343
 XR4  C26   C25   single    1.518  0.020  1.518
 XR4  C61   C62   aromatic  1.385  0.020  1.385
 XR4  C61   C60   aromatic  1.382  0.020  1.382
 XR4  C62   C64   aromatic  1.392  0.020  1.392
 XR4  C48   O49   double    1.224  0.020  1.224
 XR4  C48   C50   single    1.491  0.020  1.491
 XR4  C50   C79   aromatic  1.382  0.020  1.382
 XR4  C50   C51   aromatic  1.399  0.020  1.399
 XR4  F80   C79   single    1.343  0.020  1.343
 XR4  O24   C25   single    1.411  0.020  1.411
 XR4  C60   C59   aromatic  1.394  0.020  1.394
 XR4  C79   C78   aromatic  1.373  0.020  1.373
 XR4  C51   C52   aromatic  1.381  0.020  1.381
 XR4  C64   N65   single    1.406  0.020  1.406
 XR4  C64   C73   aromatic  1.393  0.020  1.393
 XR4  N65   S66   single    1.671  0.020  1.671
 XR4  C72   C69   single    1.525  0.020  1.525
 XR4  C78   C53   aromatic  1.394  0.020  1.394
 XR4  C52   C53   aromatic  1.406  0.020  1.406
 XR4  C53   N54   single    1.381  0.020  1.381
 XR4  C59   C73   aromatic  1.389  0.020  1.389
 XR4  C59   N58   single    1.406  0.020  1.406
 XR4  O68   S66   double    1.458  0.020  1.458
 XR4  S66   C69   single    1.823  0.020  1.823
 XR4  S66   O67   double    1.457  0.020  1.457
 XR4  N54   C55   single    1.372  0.020  1.372
 XR4  C69   C70   single    1.523  0.020  1.523
 XR4  C69   C71   single    1.528  0.020  1.528
 XR4  N56   C55   aromatic  1.320  0.020  1.320
 XR4  N56   C57   aromatic  1.323  0.020  1.323
 XR4  N58   C57   single    1.360  0.020  1.360
 XR4  C55   N77   aromatic  1.328  0.020  1.328
 XR4  C57   C74   aromatic  1.411  0.020  1.411
 XR4  N77   C76   aromatic  1.334  0.020  1.334
 XR4  C74   C76   aromatic  1.380  0.020  1.380
 XR4  C74   C75   single    1.495  0.020  1.495
 XR4  C15   H1    single    0.970  0.020  1.090
 XR4  C15   H2    single    0.970  0.020  1.090
 XR4  C22   H3    single    0.970  0.020  1.090
 XR4  C22   H4    single    0.970  0.020  1.090
 XR4  C26   H5    single    0.970  0.020  1.090
 XR4  C26   H6    single    0.970  0.020  1.090
 XR4  C28   H7    single    0.970  0.020  1.090
 XR4  C28   H8    single    0.970  0.020  1.090
 XR4  C01   H9    single    0.970  0.020  1.090
 XR4  C01   H10   single    0.970  0.020  1.090
 XR4  C01   H11   single    0.970  0.020  1.090
 XR4  C03   H12   single    0.930  0.020  1.080
 XR4  C08   H13   single    0.930  0.020  1.080
 XR4  C09   H14   single    0.930  0.020  1.080
 XR4  C14   H15   single    0.970  0.020  1.090
 XR4  C16   H16   single    0.970  0.020  1.090
 XR4  C16   H17   single    0.970  0.020  1.090
 XR4  C18   H18   single    0.970  0.020  1.090
 XR4  C18   H19   single    0.970  0.020  1.090
 XR4  C19   H20   single    0.970  0.020  1.090
 XR4  C19   H21   single    0.970  0.020  1.090
 XR4  C23   H22   single    0.970  0.020  1.090
 XR4  C23   H23   single    0.970  0.020  1.090
 XR4  C25   H24   single    0.970  0.020  1.090
 XR4  C25   H25   single    0.970  0.020  1.090
 XR4  C29   H26   single    0.970  0.020  1.090
 XR4  C29   H27   single    0.970  0.020  1.090
 XR4  C31   H28   single    0.970  0.020  1.090
 XR4  C31   H29   single    0.970  0.020  1.090
 XR4  C32   H30   single    0.970  0.020  1.090
 XR4  C32   H31   single    0.970  0.020  1.090
 XR4  C34   H32   single    0.970  0.020  1.090
 XR4  C34   H33   single    0.970  0.020  1.090
 XR4  C35   H34   single    0.970  0.020  1.090
 XR4  C35   H35   single    0.970  0.020  1.090
 XR4  C37   H36   single    0.970  0.020  1.090
 XR4  C37   H37   single    0.970  0.020  1.090
 XR4  C38   H38   single    0.970  0.020  1.090
 XR4  C38   H39   single    0.970  0.020  1.090
 XR4  C42   H40   single    0.970  0.020  1.090
 XR4  C42   H41   single    0.970  0.020  1.090
 XR4  C43   H42   single    0.970  0.020  1.090
 XR4  C43   H43   single    0.970  0.020  1.090
 XR4  C44   H44   single    0.970  0.020  1.090
 XR4  C45   H45   single    0.970  0.020  1.090
 XR4  C45   H46   single    0.970  0.020  1.090
 XR4  C46   H47   single    0.970  0.020  1.090
 XR4  C46   H48   single    0.970  0.020  1.090
 XR4  C51   H49   single    0.930  0.020  1.080
 XR4  C52   H50   single    0.930  0.020  1.080
 XR4  C60   H51   single    0.930  0.020  1.080
 XR4  C61   H52   single    0.930  0.020  1.080
 XR4  C70   H53   single    0.970  0.020  1.090
 XR4  C70   H54   single    0.970  0.020  1.090
 XR4  C70   H55   single    0.970  0.020  1.090
 XR4  C71   H56   single    0.970  0.020  1.090
 XR4  C71   H57   single    0.970  0.020  1.090
 XR4  C71   H58   single    0.970  0.020  1.090
 XR4  C72   H59   single    0.970  0.020  1.090
 XR4  C72   H60   single    0.970  0.020  1.090
 XR4  C72   H61   single    0.970  0.020  1.090
 XR4  C73   H62   single    0.930  0.020  1.080
 XR4  C75   H63   single    0.970  0.020  1.090
 XR4  C75   H64   single    0.970  0.020  1.090
 XR4  C75   H65   single    0.970  0.020  1.090
 XR4  C76   H66   single    0.930  0.020  1.080
 XR4  C78   H67   single    0.930  0.020  1.080
 XR4  C83   H68   single    0.930  0.020  1.080
 XR4  C88   H69   single    0.930  0.020  1.080
 XR4  C95   H70   single    0.970  0.020  1.090
 XR4  C95   H71   single    0.970  0.020  1.090
 XR4  C95   H72   single    0.970  0.020  1.090
 XR4  C96   H73   single    0.970  0.020  1.090
 XR4  C96   H74   single    0.970  0.020  1.090
 XR4  C96   H75   single    0.970  0.020  1.090
 XR4  C97   H76   single    0.970  0.020  1.090
 XR4  C97   H77   single    0.970  0.020  1.090
 XR4  C97   H78   single    0.970  0.020  1.090
 XR4  CA0   H79   single    0.930  0.020  1.080
 XR4  CA1   H80   single    0.930  0.020  1.080
 XR4  N06   H81   single    0.860  0.020  1.020
 XR4  N13   H82   single    0.860  0.020  1.020
 XR4  N47   H83   single    0.860  0.020  1.020
 XR4  N54   H84   single    0.860  0.020  1.020
 XR4  N58   H85   single    0.860  0.020  1.020
 XR4  N65   H86   single    0.890  0.020  1.040
 XR4  N86   H87   single    0.860  0.020  1.020
 XR4  N90   H88   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
 XR4  C81   C10  C11  122.14  3.000
 XR4  C11   C10  C09  121.28  3.000
 XR4  C81   C10  C09  116.56  3.000
 XR4  H2    C15  H1   107.03  3.000
 XR4  H2    C15  C16  109.31  3.000
 XR4  H1    C15  C16  109.41  3.000
 XR4  H2    C15  C14  110.93  3.000
 XR4  H1    C15  C14  108.64  3.000
 XR4  C16   C15  C14  111.41  3.000
 XR4  H4    C22  H3   106.74  3.000
 XR4  H4    C22  C23  109.09  3.000
 XR4  H3    C22  C23  110.03  3.000
 XR4  H4    C22  C20  112.16  3.000
 XR4  H3    C22  C20  106.92  3.000
 XR4  C23   C22  C20  111.76  3.000
 XR4  H6    C26  H5   105.71  3.000
 XR4  H6    C26  O27  112.22  3.000
 XR4  H5    C26  O27  110.60  3.000
 XR4  H6    C26  C25  106.20  3.000
 XR4  H5    C26  C25  110.68  3.000
 XR4  O27   C26  C25  111.22  3.000
 XR4  H8    C28  H7   106.42  3.000
 XR4  H8    C28  O27  110.72  3.000
 XR4  H7    C28  O27  106.88  3.000
 XR4  H8    C28  C29  109.49  3.000
 XR4  H7    C28  C29  109.45  3.000
 XR4  O27   C28  C29  113.60  3.000
 XR4  C85   C02  C03  114.47  3.000
 XR4  C85   C02  C01  123.16  3.000
 XR4  C03   C02  C01  122.37  3.000
 XR4  H12   C03  N04  115.95  3.000
 XR4  H12   C03  C02  119.16  3.000
 XR4  N04   C03  C02  124.89  3.000
 XR4  N84   C05  N06  117.52  3.000
 XR4  N06   C05  N04  116.02  3.000
 XR4  N84   C05  N04  126.44  3.000
 XR4  N06   C07  C83  121.83  3.000
 XR4  C83   C07  C08  118.83  3.000
 XR4  N06   C07  C08  119.32  3.000
 XR4  H13   C08  C09  119.87  3.000
 XR4  H13   C08  C07  119.92  3.000
 XR4  C09   C08  C07  120.21  3.000
 XR4  H14   C09  C08  119.37  3.000
 XR4  H14   C09  C10  119.33  3.000
 XR4  C08   C09  C10  121.26  3.000
 XR4  O12   C11  N13  124.85  3.000
 XR4  N13   C11  C10  113.19  3.000
 XR4  O12   C11  C10  121.84  3.000
 XR4  H15   C14  N13  109.24  3.000
 XR4  H15   C14  C19  109.18  3.000
 XR4  N13   C14  C19  109.45  3.000
 XR4  H15   C14  C15  109.22  3.000
 XR4  C19   C14  C15  109.11  3.000
 XR4  N13   C14  C15  110.61  3.000
 XR4  H17   C16  H16  106.79  3.000
 XR4  H17   C16  N17  108.96  3.000
 XR4  H16   C16  N17  110.91  3.000
 XR4  H17   C16  C15  110.37  3.000
 XR4  H16   C16  C15  109.36  3.000
 XR4  N17   C16  C15  110.39  3.000
 XR4  H19   C18  H18  106.69  3.000
 XR4  H19   C18  N17  109.56  3.000
 XR4  H18   C18  N17  108.11  3.000
 XR4  H19   C18  C19  110.03  3.000
 XR4  H18   C18  C19  111.09  3.000
 XR4  N17   C18  C19  111.25  3.000
 XR4  H21   C19  H20  106.81  3.000
 XR4  H21   C19  C18  108.83  3.000
 XR4  H20   C19  C18  109.42  3.000
 XR4  H21   C19  C14  108.47  3.000
 XR4  H20   C19  C14  110.82  3.000
 XR4  C18   C19  C14  112.31  3.000
 XR4  H23   C23  H22  106.93  3.000
 XR4  H23   C23  O24  111.48  3.000
 XR4  H22   C23  O24  111.14  3.000
 XR4  H23   C23  C22  110.25  3.000
 XR4  H22   C23  C22  108.64  3.000
 XR4  O24   C23  C22  108.37  3.000
 XR4  H25   C25  H24  107.17  3.000
 XR4  H25   C25  O24  106.25  3.000
 XR4  H24   C25  O24  110.55  3.000
 XR4  H25   C25  C26  109.39  3.000
 XR4  H24   C25  C26  107.48  3.000
 XR4  O24   C25  C26  115.71  3.000
 XR4  H27   C29  H26  107.13  3.000
 XR4  H27   C29  O30  112.07  3.000
 XR4  H26   C29  O30  109.83  3.000
 XR4  H27   C29  C28  109.79  3.000
 XR4  H26   C29  C28  110.38  3.000
 XR4  O30   C29  C28  107.65  3.000
 XR4  H29   C31  H28  107.79  3.000
 XR4  H29   C31  O30  110.44  3.000
 XR4  H28   C31  O30  107.17  3.000
 XR4  H29   C31  C32  110.86  3.000
 XR4  H28   C31  C32  108.36  3.000
 XR4  O30   C31  C32  112.04  3.000
 XR4  H31   C32  H30  106.43  3.000
 XR4  H31   C32  O33  105.33  3.000
 XR4  H30   C32  O33  110.59  3.000
 XR4  H31   C32  C31  108.40  3.000
 XR4  H30   C32  C31  111.41  3.000
 XR4  O33   C32  C31  114.17  3.000
 XR4  H33   C34  H32  107.43  3.000
 XR4  H33   C34  O33  105.55  3.000
 XR4  H32   C34  O33  113.46  3.000
 XR4  H33   C34  C35  108.35  3.000
 XR4  H32   C34  C35  109.59  3.000
 XR4  O33   C34  C35  112.16  3.000
 XR4  H35   C35  H34  106.34  3.000
 XR4  H35   C35  O36  112.11  3.000
 XR4  H34   C35  O36  110.05  3.000
 XR4  H35   C35  C34  109.47  3.000
 XR4  H34   C35  C34  109.04  3.000
 XR4  O36   C35  C34  109.74  3.000
 XR4  H37   C37  H36  106.50  3.000
 XR4  H37   C37  O36  107.59  3.000
 XR4  H36   C37  O36  111.58  3.000
 XR4  H37   C37  C38  108.27  3.000
 XR4  H36   C37  C38  111.35  3.000
 XR4  O36   C37  C38  111.31  3.000
 XR4  H39   C38  H38  106.08  3.000
 XR4  H39   C38  C39  106.99  3.000
 XR4  H38   C38  C39  112.03  3.000
 XR4  H39   C38  C37  108.85  3.000
 XR4  H38   C38  C37  108.17  3.000
 XR4  C39   C38  C37  114.37  3.000
 XR4  O40   C39  N41  121.32  3.000
 XR4  N41   C39  C38  118.55  3.000
 XR4  O40   C39  C38  119.78  3.000
 XR4  H41   C42  H40  107.44  3.000
 XR4  H41   C42  N41  110.35  3.000
 XR4  H40   C42  N41  107.92  3.000
 XR4  H41   C42  C43  111.29  3.000
 XR4  H40   C42  C43  110.61  3.000
 XR4  N41   C42  C43  109.16  3.000
 XR4  H43   C43  H42  106.86  3.000
 XR4  H43   C43  C44  109.46  3.000
 XR4  H42   C43  C44  109.55  3.000
 XR4  H43   C43  C42  108.88  3.000
 XR4  H42   C43  C42  110.33  3.000
 XR4  C44   C43  C42  111.63  3.000
 XR4  H44   C44  N47  109.32  3.000
 XR4  H44   C44  C45  109.01  3.000
 XR4  N47   C44  C45  108.59  3.000
 XR4  H44   C44  C43  109.13  3.000
 XR4  N47   C44  C43  108.71  3.000
 XR4  C45   C44  C43  112.05  3.000
 XR4  H46   C45  H45  107.11  3.000
 XR4  H46   C45  C46  110.03  3.000
 XR4  H45   C45  C46  108.65  3.000
 XR4  H46   C45  C44  109.62  3.000
 XR4  H45   C45  C44  109.71  3.000
 XR4  C46   C45  C44  111.61  3.000
 XR4  H48   C46  H47  106.27  3.000
 XR4  H48   C46  N41  108.03  3.000
 XR4  H47   C46  N41  111.67  3.000
 XR4  H48   C46  C45  110.48  3.000
 XR4  H47   C46  C45  111.28  3.000
 XR4  N41   C46  C45  109.04  3.000
 XR4  C79   C50  C51  115.94  3.000
 XR4  C51   C50  C48  120.55  3.000
 XR4  C79   C50  C48  123.38  3.000
 XR4  H49   C51  C52  119.12  3.000
 XR4  H49   C51  C50  119.16  3.000
 XR4  C52   C51  C50  121.71  3.000
 XR4  H50   C52  C53  119.89  3.000
 XR4  H50   C52  C51  119.59  3.000
 XR4  C53   C52  C51  120.47  3.000
 XR4  N54   C53  C78  122.42  3.000
 XR4  N54   C53  C52  119.21  3.000
 XR4  C78   C53  C52  118.36  3.000
 XR4  N77   C55  N56  126.17  3.000
 XR4  N77   C55  N54  116.14  3.000
 XR4  N56   C55  N54  117.66  3.000
 XR4  N58   C57  N56  116.91  3.000
 XR4  N58   C57  C74  121.46  3.000
 XR4  N56   C57  C74  121.56  3.000
 XR4  N58   C59  C73  119.48  3.000
 XR4  N58   C59  C60  121.16  3.000
 XR4  C73   C59  C60  119.28  3.000
 XR4  H51   C60  C61  119.46  3.000
 XR4  H51   C60  C59  120.59  3.000
 XR4  C61   C60  C59  119.95  3.000
 XR4  H52   C61  C62  119.81  3.000
 XR4  H52   C61  C60  119.89  3.000
 XR4  C62   C61  C60  120.28  3.000
 XR4  CL63  C62  C64  119.84  3.000
 XR4  C64   C62  C61  120.79  3.000
 XR4  CL63  C62  C61  119.36  3.000
 XR4  N65   C64  C73  120.38  3.000
 XR4  C73   C64  C62  118.38  3.000
 XR4  N65   C64  C62  121.23  3.000
 XR4  S66   C69  C72  108.43  3.000
 XR4  S66   C69  C71  105.89  3.000
 XR4  C72   C69  C71  110.92  3.000
 XR4  C71   C69  C70  111.04  3.000
 XR4  S66   C69  C70  109.44  3.000
 XR4  C72   C69  C70  110.96  3.000
 XR4  H55   C70  H54  107.42  3.000
 XR4  H55   C70  H53  107.60  3.000
 XR4  H54   C70  H53  109.07  3.000
 XR4  H55   C70  C69  108.38  3.000
 XR4  H54   C70  C69  111.79  3.000
 XR4  H53   C70  C69  112.37  3.000
 XR4  H58   C71  H57  107.79  3.000
 XR4  H58   C71  H56  108.80  3.000
 XR4  H57   C71  H56  107.66  3.000
 XR4  H58   C71  C69  111.97  3.000
 XR4  H57   C71  C69  108.32  3.000
 XR4  H56   C71  C69  112.13  3.000
 XR4  H61   C72  H60  108.82  3.000
 XR4  H61   C72  H59  107.76  3.000
 XR4  H60   C72  H59  107.55  3.000
 XR4  H61   C72  C69  112.27  3.000
 XR4  H60   C72  C69  112.07  3.000
 XR4  H59   C72  C69  108.17  3.000
 XR4  H62   C73  C64  119.21  3.000
 XR4  H62   C73  C59  119.50  3.000
 XR4  C64   C73  C59  121.29  3.000
 XR4  C76   C74  C75  122.89  3.000
 XR4  C75   C74  C57  122.91  3.000
 XR4  C76   C74  C57  114.19  3.000
 XR4  H65   C75  H64  107.60  3.000
 XR4  H65   C75  H63  107.33  3.000
 XR4  H64   C75  H63  107.12  3.000
 XR4  H65   C75  C74  111.91  3.000
 XR4  H64   C75  C74  110.55  3.000
 XR4  H63   C75  C74  112.08  3.000
 XR4  H66   C76  N77  115.95  3.000
 XR4  H66   C76  C74  119.09  3.000
 XR4  N77   C76  C74  124.97  3.000
 XR4  H67   C78  C79  119.23  3.000
 XR4  H67   C78  C53  121.64  3.000
 XR4  C79   C78  C53  119.13  3.000
 XR4  F80   C79  C78  116.71  3.000
 XR4  C78   C79  C50  124.23  3.000
 XR4  F80   C79  C50  119.05  3.000
 XR4  F82   C81  C83  117.29  3.000
 XR4  F82   C81  C10  118.53  3.000
 XR4  C83   C81  C10  124.06  3.000
 XR4  H68   C83  C81  119.42  3.000
 XR4  H68   C83  C07  121.58  3.000
 XR4  C81   C83  C07  119.00  3.000
 XR4  N86   C85  N84  119.16  3.000
 XR4  N84   C85  C02  121.30  3.000
 XR4  N86   C85  C02  119.54  3.000
 XR4  N86   C87  CA1  116.96  3.000
 XR4  CA1   C87  C88  118.63  3.000
 XR4  N86   C87  C88  124.38  3.000
 XR4  H69   C88  C89  118.87  3.000
 XR4  H69   C88  C87  120.18  3.000
 XR4  C89   C88  C87  120.95  3.000
 XR4  N90   C89  C98  120.98  3.000
 XR4  N90   C89  C88  119.71  3.000
 XR4  C98   C89  C88  119.25  3.000
 XR4  S91   C94  C97  108.64  3.000
 XR4  C97   C94  C96  111.13  3.000
 XR4  S91   C94  C96  105.63  3.000
 XR4  C97   C94  C95  111.88  3.000
 XR4  C96   C94  C95  110.51  3.000
 XR4  S91   C94  C95  108.81  3.000
 XR4  H72   C95  H71  108.95  3.000
 XR4  H72   C95  H70  107.74  3.000
 XR4  H71   C95  H70  107.10  3.000
 XR4  H72   C95  C94  112.32  3.000
 XR4  H71   C95  C94  112.21  3.000
 XR4  H70   C95  C94  108.29  3.000
 XR4  H75   C96  H74  108.94  3.000
 XR4  H75   C96  H73  107.66  3.000
 XR4  H74   C96  H73  107.64  3.000
 XR4  H75   C96  C94  112.06  3.000
 XR4  H74   C96  C94  112.06  3.000
 XR4  H73   C96  C94  108.27  3.000
 XR4  H78   C97  H77  109.33  3.000
 XR4  H78   C97  H76  106.90  3.000
 XR4  H77   C97  H76  107.76  3.000
 XR4  H78   C97  C94  112.40  3.000
 XR4  H77   C97  C94  112.13  3.000
 XR4  H76   C97  C94  108.07  3.000
 XR4  CL99  C98  CA0  119.37  3.000
 XR4  CL99  C98  C89  120.36  3.000
 XR4  CA0   C98  C89  120.21  3.000
 XR4  H79   CA0  CA1  119.90  3.000
 XR4  H79   CA0  C98  119.93  3.000
 XR4  CA1   CA0  C98  120.17  3.000
 XR4  H80   CA1  CA0  119.19  3.000
 XR4  H80   CA1  C87  120.07  3.000
 XR4  CA0   CA1  C87  120.74  3.000
 XR4  C05   N04  C03  114.85  3.000
 XR4  H81   N06  C07  117.19  3.000
 XR4  H81   N06  C05  114.64  3.000
 XR4  C07   N06  C05  127.99  3.000
 XR4  H82   N13  C14  117.60  3.000
 XR4  H82   N13  C11  116.92  3.000
 XR4  C14   N13  C11  124.34  3.000
 XR4  C18   N17  C16  113.60  3.000
 XR4  C18   N17  C20  120.54  3.000
 XR4  C16   N17  C20  125.77  3.000
 XR4  C46   N41  C42  111.32  3.000
 XR4  C46   N41  C39  124.26  3.000
 XR4  C42   N41  C39  118.46  3.000
 XR4  H84   N54  C55  114.28  3.000
 XR4  H84   N54  C53  117.03  3.000
 XR4  C55   N54  C53  127.96  3.000
 XR4  C57   N56  C55  118.18  3.000
 XR4  H85   N58  C59  116.57  3.000
 XR4  H85   N58  C57  117.38  3.000
 XR4  C59   N58  C57  124.27  3.000
 XR4  H86   N65  S66  112.25  3.000
 XR4  H86   N65  C64  116.83  3.000
 XR4  S66   N65  C64  121.18  3.000
 XR4  C76   N77  C55  114.92  3.000
 XR4  C85   N84  C05  118.04  3.000
 XR4  H87   N86  C87  113.93  3.000
 XR4  H87   N86  C85  115.17  3.000
 XR4  C87   N86  C85  130.79  3.000
 XR4  H88   N90  S91  115.07  3.000
 XR4  H88   N90  C89  117.84  3.000
 XR4  S91   N90  C89  124.77  3.000
 XR4  C25   O24  C23  114.72  3.000
 XR4  C28   O27  C26  112.46  3.000
 XR4  C31   O30  C29  114.18  3.000
 XR4  C34   O33  C32  115.80  3.000
 XR4  C37   O36  C35  116.10  3.000
 XR4  O68   S66  O67  118.58  3.000
 XR4  O67   S66  N65  107.54  3.000
 XR4  O68   S66  N65  108.71  3.000
 XR4  O67   S66  C69  109.47  3.000
 XR4  O68   S66  C69  107.46  3.000
 XR4  N65   S66  C69  104.15  3.000
 XR4  O93   S91  O92  118.96  3.000
 XR4  O92   S91  N90  106.13  3.000
 XR4  O93   S91  N90  107.27  3.000
 XR4  O92   S91  C94  107.52  3.000
 XR4  N90   S91  C94  108.13  3.000
 XR4  O93   S91  C94  108.41  3.000
 XR4  O21   C20  N17  122.36  3.000
 XR4  O21   C20  C22  118.76  3.000
 XR4  N17   C20  C22  118.74  3.000
 XR4  H11   C01  H10  107.13  3.000
 XR4  H11   C01  H9   107.33  3.000
 XR4  H10   C01  H9   107.44  3.000
 XR4  H11   C01  C02  110.45  3.000
 XR4  H10   C01  C02  112.23  3.000
 XR4  H9    C01  C02  112.01  3.000
 XR4  H83   N47  C48  117.76  3.000
 XR4  H83   N47  C44  114.42  3.000
 XR4  C48   N47  C44  127.81  3.000
 XR4  O49   C48  N47  125.00  3.000
 XR4  O49   C48  C50  121.79  3.000
 XR4  N47   C48  C50  112.98  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
 XR4  CONST_01   C07   C08  C09  C10     0.00   0.0  0
 XR4  CONST_02   C07   C83  C81  C10     0.00   0.0  0
 XR4  CONST_03   C05   N04  C03  C02     0.00   0.0  0
 XR4  CONST_04   C05   N84  C85  C02     0.00   0.0  0
 XR4  CONST_05   N84   C85  C02  C03     0.00   0.0  0
 XR4  CONST_06   N84   C05  N04  C03     0.00   0.0  0
 XR4  CONST_07   C81   C83  C07  C08     0.00   0.0  0
 XR4  CONST_08   C81   C10  C09  C08     0.00   0.0  0
 XR4  CONST_09   C83   C07  C08  C09     0.00   0.0  0
 XR4  CONST_10   C83   C81  C10  C09     0.00   0.0  0
 XR4  CONST_11   C53   C78  C79  C50     0.00   0.0  0
 XR4  CONST_12   C53   C52  C51  C50     0.00   0.0  0
 XR4  CONST_13   C78   C79  C50  C51     0.00   0.0  0
 XR4  CONST_14   C78   C53  C52  C51     0.00   0.0  0
 XR4  CONST_15   C79   C50  C51  C52     0.00   0.0  0
 XR4  CONST_16   C79   C78  C53  C52     0.00   0.0  0
 XR4  CONST_17   C74   C57  N56  C55     0.00   0.0  0
 XR4  CONST_18   C74   C76  N77  C55     0.00   0.0  0
 XR4  CONST_19   N77   C55  N56  C57     0.00   0.0  0
 XR4  CONST_20   N77   C76  C74  C57     0.00   0.0  0
 XR4  CONST_21   C62   C61  C60  C59     0.00   0.0  0
 XR4  CONST_22   C62   C64  C73  C59     0.00   0.0  0
 XR4  CONST_23   C64   C62  C61  C60     0.00   0.0  0
 XR4  CONST_24   C64   C73  C59  C60     0.00   0.0  0
 XR4  CONST_25   C73   C64  C62  C61     0.00   0.0  0
 XR4  CONST_26   C73   C59  C60  C61     0.00   0.0  0
 XR4  CONST_27   N56   C55  N77  C76     0.00   0.0  0
 XR4  CONST_28   N56   C57  C74  C76     0.00   0.0  0
 XR4  CONST_29   N04   C03  C02  C85     0.00   0.0  0
 XR4  CONST_30   N04   C05  N84  C85     0.00   0.0  0
 XR4  CONST_31   C98   CA0  CA1  C87     0.00   0.0  0
 XR4  CONST_32   C98   C89  C88  C87     0.00   0.0  0
 XR4  CONST_33   CA0   CA1  C87  C88     0.00   0.0  0
 XR4  CONST_34   CA0   C98  C89  C88     0.00   0.0  0
 XR4  CONST_35   CA1   C87  C88  C89     0.00   0.0  0
 XR4  CONST_36   CA1   CA0  C98  C89     0.00   0.0  0
 XR4  CONST_37   N04   C03  C02  C01   180.00   0.0  0
 XR4  CONST_38   N84   C85  C02  C01   180.00   0.0  0
 XR4  CONST_39   N86   C85  C02  C03   180.00   0.0  0
 XR4  CONST_40   N06   C05  N04  C03   180.00   0.0  0
 XR4  CONST_41   N86   C85  N84  C05   180.00   0.0  0
 XR4  CONST_42   F82   C81  C83  C07   180.00   0.0  0
 XR4  CONST_43   C11   C10  C09  C08   180.00   0.0  0
 XR4  CONST_44   N06   C07  C08  C09   180.00   0.0  0
 XR4  CONST_45   F82   C81  C10  C09   180.00   0.0  0
 XR4  CONST_46   C83   C81  C10  C11   180.00   0.0  0
 XR4  CONST_47   C78   C79  C50  C48   180.00   0.0  0
 XR4  CONST_48   C52   C51  C50  C48   180.00   0.0  0
 XR4  CONST_49   F80   C79  C50  C51   180.00   0.0  0
 XR4  CONST_50   N54   C53  C52  C51   180.00   0.0  0
 XR4  CONST_51   F80   C79  C78  C53   180.00   0.0  0
 XR4  CONST_52   N58   C57  N56  C55   180.00   0.0  0
 XR4  CONST_53   N54   C55  N56  C57   180.00   0.0  0
 XR4  CONST_54   N65   C64  C73  C59   180.00   0.0  0
 XR4  CONST_55   CL63  C62  C61  C60   180.00   0.0  0
 XR4  CONST_56   N65   C64  C62  C61   180.00   0.0  0
 XR4  CONST_57   N58   C59  C60  C61   180.00   0.0  0
 XR4  CONST_58   N58   C59  C73  C64   180.00   0.0  0
 XR4  CONST_59   CL63  C62  C64  C73   180.00   0.0  0
 XR4  CONST_60   N56   C57  C74  C75   180.00   0.0  0
 XR4  CONST_61   N77   C76  C74  C75   180.00   0.0  0
 XR4  CONST_62   N54   C55  N77  C76   180.00   0.0  0
 XR4  CONST_63   N58   C57  C74  C76   180.00   0.0  0
 XR4  CONST_64   N54   C53  C78  C79   180.00   0.0  0
 XR4  CONST_65   N06   C07  C83  C81   180.00   0.0  0
 XR4  CONST_66   N06   C05  N84  C85   180.00   0.0  0
 XR4  CONST_67   N90   C89  C88  C87   180.00   0.0  0
 XR4  CONST_68   CL99  C98  C89  C88   180.00   0.0  0
 XR4  CONST_69   N86   C87  C88  C89   180.00   0.0  0
 XR4  CONST_70   N86   C87  CA1  CA0   180.00   0.0  0
 XR4  CONST_71   N90   C89  C98  CA0   180.00   0.0  0
 XR4  CONST_72   CL99  C98  CA0  CA1   180.00   0.0  0
 XR4  CONST_73   H13   C08  C09  C10   180.00   0.0  0
 XR4  CONST_74   H68   C83  C81  C10   180.00   0.0  0
 XR4  CONST_75   H12   C03  N04  C05   180.00   0.0  0
 XR4  CONST_76   H14   C09  C08  C07   180.00   0.0  0
 XR4  CONST_77   H68   C83  C07  C08   180.00   0.0  0
 XR4  CONST_78   H67   C78  C79  C50   180.00   0.0  0
 XR4  CONST_79   H50   C52  C51  C50   180.00   0.0  0
 XR4  CONST_80   H67   C78  C53  C52   180.00   0.0  0
 XR4  CONST_81   H49   C51  C52  C53   180.00   0.0  0
 XR4  CONST_82   H66   C76  N77  C55   180.00   0.0  0
 XR4  CONST_83   H66   C76  C74  C57   180.00   0.0  0
 XR4  CONST_84   H52   C61  C60  C59   180.00   0.0  0
 XR4  CONST_85   H62   C73  C59  C60   180.00   0.0  0
 XR4  CONST_86   H51   C60  C61  C62   180.00   0.0  0
 XR4  CONST_87   H62   C73  C64  C62   180.00   0.0  0
 XR4  CONST_88   H52   C61  C62  C64   180.00   0.0  0
 XR4  CONST_89   H51   C60  C59  C73   180.00   0.0  0
 XR4  CONST_90   H50   C52  C53  C78   180.00   0.0  0
 XR4  CONST_91   H49   C51  C50  C79   180.00   0.0  0
 XR4  CONST_92   H14   C09  C10  C81   180.00   0.0  0
 XR4  CONST_93   H13   C08  C07  C83   180.00   0.0  0
 XR4  CONST_94   H12   C03  C02  C85   180.00   0.0  0
 XR4  CONST_95   H79   CA0  CA1  C87   180.00   0.0  0
 XR4  CONST_96   H80   CA1  C87  C88   180.00   0.0  0
 XR4  CONST_97   H79   CA0  C98  C89   180.00   0.0  0
 XR4  CONST_98   H80   CA1  CA0  C98   180.00   0.0  0
 XR4  CONST_99   H69   C88  C89  C98   180.00   0.0  0
 XR4  CONST_100  H69   C88  C87  CA1   180.00   0.0  0
 XR4  CONST_101  C14   N13  C11  C10   180.00   0.0  0
 XR4  CONST_102  C16   N17  C20  C22     0.00   0.0  0
 XR4  CONST_103  C18   N17  C20  C22   180.00   0.0  0
 XR4  CONST_104  O21   C20  N17  C16   180.00   0.0  0
 XR4  CONST_105  O21   C20  N17  C18     0.00   0.0  0
 XR4  CONST_106  C42   N41  C39  C38   180.00   0.0  0
 XR4  CONST_108  O40   C39  N41  C42     0.00   0.0  0
 XR4  CONST_109  C50   C48  N47  C44   180.00   0.0  0
 XR4  CONST_119  O12   C11  N13  C14     0.00   0.0  0
 XR4  CONST_120  O49   C48  N47  C44     0.00   0.0  0
 XR4  CONST_121  H82   N13  C11  C10     0.00   0.0  0
 XR4  CONST_122  H83   N47  C48  C50     0.00   0.0  0
 XR4  CONST_124  H83   N47  C48  O49   180.00   0.0  0
 XR4  Var_01     C18   N17  C16  C15   -57.70  30.0  1
 XR4  Var_02     N17   C16  C15  C14    56.42  30.0  1
 XR4  Var_03     N17   C18  C19  C14   -53.62  30.0  1
 XR4  Var_04     C19   C18  N17  C16    56.31  30.0  1
 XR4  Var_05     C45   C46  N41  C42    65.27  30.0  1
 XR4  Var_06     C46   N41  C42  C43   -64.94  30.0  1
 XR4  Var_07     N41   C42  C43  C44    54.80  30.0  1
 XR4  Var_08     N41   C46  C45  C44   -55.48  30.0  1
 XR4  Var_09     C20   N17  C16  C15   118.80  30.0  1
 XR4  Var_10     C19   C18  N17  C20  -120.40  30.0  1
 XR4  Var_11     C87   N86  C85  C02   175.79  30.0  2
 XR4  Var_12     C08   C07  N06  C05   159.01  30.0  2
 XR4  Var_13     C83   C07  N06  C05   -22.88  30.0  2
 XR4  Var_14     N04   C05  N06  C07   175.89  30.0  1
 XR4  Var_15     N84   C05  N06  C07    -5.77  30.0  1
 XR4  Var_16     C43   C42  N41  C39    89.07  30.0  1
 XR4  Var_17     C45   C46  N41  C39   -86.95  30.0  1
 XR4  Var_18     C55   N54  C53  C52   155.26  30.0  2
 XR4  Var_19     N56   C55  N54  C53    -0.63  30.0  2
 XR4  Var_20     N77   C55  N54  C53  -178.90  30.0  2
 XR4  Var_21     C78   C53  N54  C55   -25.97  30.0  1
 XR4  Var_22     C60   C59  N58  C57   -52.35  30.0  1
 XR4  Var_23     C73   C59  N58  C57   131.09  30.0  1
 XR4  Var_24     N56   C57  N58  C59     5.27  30.0  2
 XR4  Var_25     C74   C57  N58  C59  -177.67  30.0  2
 XR4  Var_26     CA1   C87  N86  C85   161.42  30.0  2
 XR4  Var_27     C88   C87  N86  C85   -20.45  30.0  2
 XR4  Var_28     N84   C85  N86  C87    -4.12  30.0  3
 XR4  Var_29     H16   C16  C15  C14   178.70  30.0  1
 XR4  Var_30     H17   C16  C15  C14   -64.10  30.0  1
 XR4  Var_31     H18   C18  C19  C14    66.87  30.0  1
 XR4  Var_32     H19   C18  C19  C14  -175.21  30.0  1
 XR4  Var_33     H18   C18  N17  C16   -65.92  30.0  1
 XR4  Var_34     H19   C18  N17  C16   178.18  30.0  1
 XR4  Var_35     H16   C16  N17  C18  -179.08  30.0  1
 XR4  Var_36     H17   C16  N17  C18    63.65  30.0  1
 XR4  Var_37     H47   C46  N41  C42  -171.34  30.0  1
 XR4  Var_38     H48   C46  N41  C42   -54.83  30.0  1
 XR4  Var_39     H40   C42  C43  C44   -63.80  30.0  1
 XR4  Var_40     H41   C42  C43  C44   176.85  30.0  1
 XR4  Var_41     H47   C46  C45  C44  -179.10  30.0  1
 XR4  Var_42     H48   C46  C45  C44    63.09  30.0  1
 XR4  Var_43     H40   C42  N41  C46    55.32  30.0  1
 XR4  Var_44     H41   C42  N41  C46   172.45  30.0  1
 XR4  Var_45     H1    C15  C16  N17   -63.73  30.0  1
 XR4  Var_46     H2    C15  C16  N17   179.37  30.0  1
 XR4  Var_47     H20   C19  C18  N17  -177.12  30.0  1
 XR4  Var_48     H21   C19  C18  N17    66.50  30.0  1
 XR4  Var_49     H42   C43  C42  N41   176.87  30.0  1
 XR4  Var_50     H43   C43  C42  N41   -66.15  30.0  1
 XR4  Var_51     H45   C45  C46  N41    65.61  30.0  1
 XR4  Var_52     H46   C45  C46  N41  -177.41  30.0  1
 XR4  Var_53     O12   C11  C10  C09    43.06  30.0  2
 XR4  Var_54     N13   C11  C10  C09  -133.14  30.0  2
 XR4  Var_55     N47   C48  C50  C51  -150.76  30.0  2
 XR4  Var_56     O49   C48  C50  C51    34.55  30.0  2
 XR4  Var_57     N47   C48  C50  C79    25.02  30.0  2
 XR4  Var_58     O49   C48  C50  C79  -149.67  30.0  2
 XR4  Var_59     O12   C11  C10  C81  -135.22  30.0  2
 XR4  Var_60     N13   C11  C10  C81    48.59  30.0  2
 XR4  Var_61     H16   C16  N17  C20    -2.57  30.0  1
 XR4  Var_62     H17   C16  N17  C20  -119.84  30.0  1
 XR4  Var_63     H18   C18  N17  C20   117.37  30.0  1
 XR4  Var_64     H19   C18  N17  C20     1.47  30.0  1
 XR4  Var_65     H87   N86  C85  C02    -8.33  30.0  2
 XR4  Var_66     H9    C01  C02  C03   119.10  30.0  2
 XR4  Var_67     H10   C01  C02  C03  -119.95  30.0  2
 XR4  Var_68     H11   C01  C02  C03    -0.48  30.0  2
 XR4  Var_69     H81   N06  C07  C08   -15.76  30.0  2
 XR4  Var_70     H40   C42  N41  C39  -150.66  30.0  1
 XR4  Var_71     H41   C42  N41  C39   -33.53  30.0  1
 XR4  Var_72     H47   C46  N41  C39    36.43  30.0  1
 XR4  Var_73     H48   C46  N41  C39   152.94  30.0  1
 XR4  Var_74     H84   N54  C53  C52   -14.26  30.0  2
 XR4  Var_75     H63   C75  C74  C57    62.18  30.0  2
 XR4  Var_76     H64   C75  C74  C57  -178.40  30.0  2
 XR4  Var_77     H65   C75  C74  C57   -58.47  30.0  2
 XR4  Var_78     H85   N58  C59  C60   143.27  30.0  2
 XR4  Var_79     H85   N58  C59  C73   -33.29  30.0  2
 XR4  Var_80     H85   N58  C57  C74   -13.41  30.0  3
 XR4  Var_81     H63   C75  C74  C76  -119.21  30.0  2
 XR4  Var_82     H64   C75  C74  C76     0.22  30.0  2
 XR4  Var_83     H65   C75  C74  C76   120.14  30.0  2
 XR4  Var_84     H84   N54  C53  C78   164.52  30.0  2
 XR4  Var_85     H81   N06  C07  C83   162.34  30.0  2
 XR4  Var_86     H9    C01  C02  C85   -60.04  30.0  2
 XR4  Var_87     H10   C01  C02  C85    60.91  30.0  2
 XR4  Var_88     H11   C01  C02  C85  -179.62  30.0  2
 XR4  Var_89     H87   N86  C87  C88   163.63  30.0  2
 XR4  Var_90     H87   N86  C87  CA1   -14.49  30.0  2
 XR4  Var_91     H81   N06  C05  N04    -9.22  30.0  2
 XR4  Var_92     H84   N54  C55  N56   169.13  30.0  2
 XR4  Var_93     H85   N58  C57  N56   169.53  30.0  3
 XR4  Var_94     H84   N54  C55  N77    -9.14  30.0  2
 XR4  Var_95     H87   N86  C85  N84   171.76  30.0  2
 XR4  Var_96     H81   N06  C05  N84   169.12  30.0  2
 XR4  Var_97     N17   C20  C22  C23    72.01  30.0  3
 XR4  Var_98     N41   C39  C38  C37   -79.45  30.0  2
 XR4  Var_99     O68   S66  N65  C64  -122.56  30.0  3
 XR4  Var_100    C69   S66  N65  C64   123.11  30.0  3
 XR4  Var_101    O67   S66  N65  C64     7.00  30.0  3
 XR4  Var_102    O93   S91  N90  C89    26.93  30.0  3
 XR4  Var_103    O92   S91  N90  C89   155.09  30.0  3
 XR4  Var_104    C94   S91  N90  C89   -89.79  30.0  3
 XR4  Var_105    H3    C22  C20  N17  -167.53  30.0  2
 XR4  Var_106    H4    C22  C20  N17   -50.86  30.0  2
 XR4  Var_107    H38   C38  C39  N41    44.09  30.0  3
 XR4  Var_108    H39   C38  C39  N41   159.94  30.0  3
 XR4  Var_109    O24   C23  C22  C20    46.79  30.0  3
 XR4  Var_110    C25   O24  C23  C22   176.45  30.0  3
 XR4  Var_111    C29   C28  O27  C26   -79.34  30.0  1
 XR4  Var_112    C23   O24  C25  C26    68.80  30.0  2
 XR4  Var_113    C31   O30  C29  C28  -145.67  30.0  1
 XR4  Var_114    C25   C26  O27  C28   174.95  30.0  3
 XR4  Var_115    O21   C20  C22  C23  -103.79  30.0  3
 XR4  Var_116    C32   C31  O30  C29   -72.80  30.0  1
 XR4  Var_117    C34   O33  C32  C31   -75.82  30.0  1
 XR4  Var_118    C35   C34  O33  C32   -56.14  30.0  3
 XR4  Var_119    C37   O36  C35  C34   179.13  30.0  3
 XR4  Var_120    C38   C37  O36  C35   103.59  30.0  3
 XR4  Var_121    O40   C39  C38  C37    93.86  30.0  2
 XR4  Var_122    O36   C37  C38  C39   -64.95  30.0  3
 XR4  Var_123    N65   S66  C69  C70   -60.72  30.0  3
 XR4  Var_124    O68   S66  C69  C70  -175.94  30.0  3
 XR4  Var_125    O67   S66  C69  C70    54.04  30.0  3
 XR4  Var_126    N65   S66  C69  C71   179.53  30.0  3
 XR4  Var_127    O68   S66  C69  C71    64.31  30.0  3
 XR4  Var_128    O67   S66  C69  C71   -65.71  30.0  3
 XR4  Var_129    N65   S66  C69  C72    60.44  30.0  3
 XR4  Var_130    O68   S66  C69  C72   -54.78  30.0  3
 XR4  Var_131    O67   S66  C69  C72   175.20  30.0  3
 XR4  Var_132    O93   S91  C94  C95   -55.16  30.0  3
 XR4  Var_133    N90   S91  C94  C95    60.83  30.0  3
 XR4  Var_134    O92   S91  C94  C95   175.03  30.0  3
 XR4  Var_135    O93   S91  C94  C96    63.50  30.0  3
 XR4  Var_136    N90   S91  C94  C96   179.48  30.0  3
 XR4  Var_137    O92   S91  C94  C96   -66.31  30.0  3
 XR4  Var_138    O93   S91  C94  C97  -177.19  30.0  3
 XR4  Var_139    N90   S91  C94  C97   -61.21  30.0  3
 XR4  Var_140    O92   S91  C94  C97    52.99  30.0  3
 XR4  Var_141    O27   C26  C25  O24    58.43  30.0  1
 XR4  Var_142    O30   C29  C28  O27   174.85  30.0  1
 XR4  Var_143    O33   C32  C31  O30   174.44  30.0  2
 XR4  Var_144    O36   C35  C34  O33    85.19  30.0  3
 XR4  Var_145    H22   C23  C22  C20   167.66  30.0  3
 XR4  Var_146    H23   C23  C22  C20   -75.47  30.0  3
 XR4  Var_147    H7    C28  O27  C26   159.83  30.0  1
 XR4  Var_148    H8    C28  O27  C26    44.33  30.0  1
 XR4  Var_149    H5    C26  O27  C28   -61.64  30.0  3
 XR4  Var_150    H6    C26  O27  C28    56.14  30.0  3
 XR4  Var_151    H24   C25  O24  C23   -53.65  30.0  3
 XR4  Var_152    H25   C25  O24  C23  -169.60  30.0  3
 XR4  Var_153    H22   C23  O24  C25    57.14  30.0  1
 XR4  Var_154    H23   C23  O24  C25   -62.05  30.0  1
 XR4  Var_155    H28   C31  O30  C29   168.47  30.0  1
 XR4  Var_156    H29   C31  O30  C29    51.31  30.0  1
 XR4  Var_157    H26   C29  O30  C31   -25.46  30.0  3
 XR4  Var_158    H27   C29  O30  C31    93.50  30.0  3
 XR4  Var_159    H32   C34  O33  C32    68.71  30.0  3
 XR4  Var_160    H33   C34  O33  C32  -173.93  30.0  3
 XR4  Var_161    H30   C32  O33  C34    50.77  30.0  3
 XR4  Var_162    H31   C32  O33  C34   165.37  30.0  3
 XR4  Var_163    H36   C37  O36  C35   -21.47  30.0  3
 XR4  Var_164    H37   C37  O36  C35  -137.94  30.0  3
 XR4  Var_165    H34   C35  O36  C37    59.14  30.0  1
 XR4  Var_166    H35   C35  O36  C37   -59.00  30.0  1
 XR4  Var_167    H36   C37  C38  C39    60.24  30.0  3
 XR4  Var_168    H37   C37  C38  C39   176.99  30.0  3
 XR4  Var_169    H86   N65  S66  C69   -92.05  30.0  1
 XR4  Var_170    H59   C72  C69  C70   -61.19  30.0  3
 XR4  Var_171    H60   C72  C69  C70    57.21  30.0  3
 XR4  Var_172    H61   C72  C69  C70  -179.96  30.0  3
 XR4  Var_173    H56   C71  C69  C70   -56.34  30.0  3
 XR4  Var_174    H57   C71  C69  C70    62.32  30.0  3
 XR4  Var_175    H58   C71  C69  C70  -178.96  30.0  3
 XR4  Var_176    H59   C72  C69  C71    62.73  30.0  3
 XR4  Var_177    H60   C72  C69  C71  -178.87  30.0  3
 XR4  Var_178    H61   C72  C69  C71   -56.04  30.0  3
 XR4  Var_179    H53   C70  C69  C71    59.22  30.0  3
 XR4  Var_180    H54   C70  C69  C71  -177.75  30.0  3
 XR4  Var_181    H55   C70  C69  C71   -59.55  30.0  3
 XR4  Var_182    H53   C70  C69  C72  -176.93  30.0  3
 XR4  Var_183    H54   C70  C69  C72   -53.90  30.0  3
 XR4  Var_184    H55   C70  C69  C72    64.30  30.0  3
 XR4  Var_185    H56   C71  C69  C72   179.79  30.0  3
 XR4  Var_186    H57   C71  C69  C72   -61.56  30.0  3
 XR4  Var_187    H58   C71  C69  C72    57.17  30.0  3
 XR4  Var_188    H88   N90  S91  C94    72.43  30.0  1
 XR4  Var_189    H73   C96  C94  C95   -62.99  30.0  3
 XR4  Var_190    H74   C96  C94  C95    55.58  30.0  3
 XR4  Var_191    H75   C96  C94  C95   178.42  30.0  3
 XR4  Var_192    H76   C97  C94  C95    60.43  30.0  3
 XR4  Var_193    H77   C97  C94  C95   179.06  30.0  3
 XR4  Var_194    H78   C97  C94  C95   -57.29  30.0  3
 XR4  Var_195    H70   C95  C94  C96    60.10  30.0  3
 XR4  Var_196    H71   C95  C94  C96   178.09  30.0  3
 XR4  Var_197    H72   C95  C94  C96   -58.76  30.0  3
 XR4  Var_198    H76   C97  C94  C96   -63.62  30.0  3
 XR4  Var_199    H77   C97  C94  C96    55.00  30.0  3
 XR4  Var_200    H78   C97  C94  C96   178.65  30.0  3
 XR4  Var_201    H70   C95  C94  C97   -64.31  30.0  3
 XR4  Var_202    H71   C95  C94  C97    53.69  30.0  3
 XR4  Var_203    H72   C95  C94  C97   176.84  30.0  3
 XR4  Var_204    H73   C96  C94  C97    61.84  30.0  3
 XR4  Var_205    H74   C96  C94  C97  -179.59  30.0  3
 XR4  Var_206    H75   C96  C94  C97   -56.75  30.0  3
 XR4  Var_207    H3    C22  C20  O21    16.66  30.0  2
 XR4  Var_208    H4    C22  C20  O21   133.34  30.0  2
 XR4  Var_209    H3    C22  C23  O24   -71.83  30.0  1
 XR4  Var_210    H4    C22  C23  O24   171.39  30.0  1
 XR4  Var_211    H5    C26  C25  O24   -64.93  30.0  1
 XR4  Var_212    H6    C26  C25  O24  -179.20  30.0  1
 XR4  Var_213    H26   C29  C28  O27    54.98  30.0  1
 XR4  Var_214    H27   C29  C28  O27   -62.90  30.0  1
 XR4  Var_215    H24   C25  C26  O27  -177.51  30.0  3
 XR4  Var_216    H25   C25  C26  O27   -61.47  30.0  3
 XR4  Var_217    H30   C32  C31  O30    48.27  30.0  2
 XR4  Var_218    H31   C32  C31  O30   -68.51  30.0  2
 XR4  Var_219    H7    C28  C29  O30   -65.78  30.0  3
 XR4  Var_220    H8    C28  C29  O30    50.51  30.0  3
 XR4  Var_221    H28   C31  C32  O33   -67.54  30.0  3
 XR4  Var_222    H29   C31  C32  O33    50.55  30.0  3
 XR4  Var_223    H34   C35  C34  O33  -154.20  30.0  3
 XR4  Var_224    H35   C35  C34  O33   -38.25  30.0  3
 XR4  Var_225    H32   C34  C35  O36   -41.76  30.0  1
 XR4  Var_226    H33   C34  C35  O36  -158.70  30.0  1
 XR4  Var_227    H38   C38  C37  O36   169.46  30.0  2
 XR4  Var_228    H39   C38  C37  O36    54.63  30.0  2
 XR4  Var_229    H38   C38  C39  O40  -142.60  30.0  3
 XR4  Var_230    H39   C38  C39  O40   -26.75  30.0  3
 XR4  Var_231    H86   N65  S66  O67   151.83  30.0  1
 XR4  Var_232    H86   N65  S66  O68    22.28  30.0  1
 XR4  Var_233    H88   N90  S91  O92   -42.69  30.0  1
 XR4  Var_234    H88   N90  S91  O93  -170.85  30.0  1
 XR4  Var_235    H59   C72  C69  S66   178.60  30.0  3
 XR4  Var_236    H60   C72  C69  S66   -63.01  30.0  3
 XR4  Var_237    H61   C72  C69  S66    59.82  30.0  3
 XR4  Var_238    H53   C70  C69  S66   -57.31  30.0  3
 XR4  Var_239    H54   C70  C69  S66    65.72  30.0  3
 XR4  Var_240    H55   C70  C69  S66  -176.09  30.0  3
 XR4  Var_241    H56   C71  C69  S66    62.36  30.0  3
 XR4  Var_242    H57   C71  C69  S66  -178.99  30.0  3
 XR4  Var_243    H58   C71  C69  S66   -60.26  30.0  3
 XR4  Var_244    H70   C95  C94  S91   175.64  30.0  3
 XR4  Var_245    H71   C95  C94  S91   -66.36  30.0  3
 XR4  Var_246    H72   C95  C94  S91    56.79  30.0  3
 XR4  Var_247    H73   C96  C94  S91   179.49  30.0  3
 XR4  Var_248    H74   C96  C94  S91   -61.94  30.0  3
 XR4  Var_249    H75   C96  C94  S91    60.90  30.0  3
 XR4  Var_250    H76   C97  C94  S91  -179.42  30.0  3
 XR4  Var_251    H77   C97  C94  S91   -60.80  30.0  3
 XR4  Var_252    H78   C97  C94  S91    62.85  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
 XR4  chir_01  C14  N13  C15  C19  negativ
 XR4  chir_02  C44  C43  C45  N47  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
 XR4  plan-1   C44   0.020
 XR4  plan-1   C50   0.020
 XR4  plan-1   O49   0.020
 XR4  plan-1   H83   0.020
 XR4  plan-1   N47   0.020
 XR4  plan-1   C48   0.020
 XR4  plan-2   C64   0.020
 XR4  plan-2   N65   0.020
 XR4  plan-2   S66   0.020
 XR4  plan-2   H86   0.020
 XR4  plan-3   C89   0.020
 XR4  plan-3   N90   0.020
 XR4  plan-3   S91   0.020
 XR4  plan-3   H88   0.020
 XR4  plan-4   C10   0.020
 XR4  plan-4   C11   0.020
 XR4  plan-4   C14   0.020
 XR4  plan-4   N13   0.020
 XR4  plan-4   O12   0.020
 XR4  plan-4   H82   0.020
 XR4  plan-5   C38   0.020
 XR4  plan-5   C39   0.020
 XR4  plan-5   C42   0.020
 XR4  plan-5   C46   0.020
 XR4  plan-5   N41   0.020
 XR4  plan-5   O40   0.020
 XR4  plan-6   C02   0.020
 XR4  plan-6   C03   0.020
 XR4  plan-6   C05   0.020
 XR4  plan-6   C85   0.020
 XR4  plan-6   N04   0.020
 XR4  plan-6   N06   0.020
 XR4  plan-6   N84   0.020
 XR4  plan-6   N86   0.020
 XR4  plan-6   H12   0.020
 XR4  plan-6   C01   0.020
 XR4  plan-7   C10   0.020
 XR4  plan-7   C07   0.020
 XR4  plan-7   C08   0.020
 XR4  plan-7   C09   0.020
 XR4  plan-7   C11   0.020
 XR4  plan-7   C81   0.020
 XR4  plan-7   C83   0.020
 XR4  plan-7   F82   0.020
 XR4  plan-7   N06   0.020
 XR4  plan-7   H13   0.020
 XR4  plan-7   H14   0.020
 XR4  plan-7   H68   0.020
 XR4  plan-8   C50   0.020
 XR4  plan-8   C51   0.020
 XR4  plan-8   C52   0.020
 XR4  plan-8   C53   0.020
 XR4  plan-8   C78   0.020
 XR4  plan-8   C79   0.020
 XR4  plan-8   F80   0.020
 XR4  plan-8   N54   0.020
 XR4  plan-8   H49   0.020
 XR4  plan-8   H50   0.020
 XR4  plan-8   H67   0.020
 XR4  plan-8   C48   0.020
 XR4  plan-9   C59   0.020
 XR4  plan-9   C60   0.020
 XR4  plan-9   C61   0.020
 XR4  plan-9   C62   0.020
 XR4  plan-9   C64   0.020
 XR4  plan-9   C73   0.020
 XR4  plan-9   N58   0.020
 XR4  plan-9   N65   0.020
 XR4  plan-9   CL63  0.020
 XR4  plan-9   H51   0.020
 XR4  plan-9   H52   0.020
 XR4  plan-9   H62   0.020
 XR4  plan-10  C87   0.020
 XR4  plan-10  C88   0.020
 XR4  plan-10  C89   0.020
 XR4  plan-10  C98   0.020
 XR4  plan-10  CA0   0.020
 XR4  plan-10  CA1   0.020
 XR4  plan-10  N86   0.020
 XR4  plan-10  N90   0.020
 XR4  plan-10  CL99  0.020
 XR4  plan-10  H69   0.020
 XR4  plan-10  H79   0.020
 XR4  plan-10  H80   0.020
 XR4  plan-11  C55   0.020
 XR4  plan-11  C57   0.020
 XR4  plan-11  C74   0.020
 XR4  plan-11  C75   0.020
 XR4  plan-11  C76   0.020
 XR4  plan-11  N54   0.020
 XR4  plan-11  N56   0.020
 XR4  plan-11  N58   0.020
 XR4  plan-11  N77   0.020
 XR4  plan-11  H66   0.020
 XR4  plan-12  C22   0.020
 XR4  plan-12  C16   0.020
 XR4  plan-12  C18   0.020
 XR4  plan-12  N17   0.020
 XR4  plan-12  C20   0.020
 XR4  plan-12  O21   0.020

