# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct 11 11:14:38 2022
#   Inital geometry file: a 431 line input string
#   Ligand name: (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H](O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C(O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C[C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)NN)NN
#
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
 4JF  4JF  "(1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside"  ligand  188  98  .  2022-11-11  2022-11-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4JF
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
 4JF  C1   C  CR16  0  -0.311  25.8630  27.8471  22.4281
 4JF  C2   C  CR6   0   0.349  25.7488  27.6759  23.8180
 4JF  C3   C  CR66  0  -0.196  25.2077  28.7039  24.5881
 4JF  C4   C  CR66  0  -0.183  24.8235  29.9250  23.9644
 4JF  C5   C  CR6   0   0.350  24.9617  30.0761  22.5794
 4JF  C6   C  CR16  0  -0.324  25.4719  29.0108  21.8226
 4JF  C9   C  CR6   0   0.349  24.2509  31.0300  24.7322
 4JF  C10  C  CR6   0   0.412  25.0061  28.4830  26.0304
 4JF  C11  C  CR6   0   0.041  23.9613  30.7646  26.1429
 4JF  C12  C  CR6   0  -0.172  24.3427  29.5082  26.7431
 4JF  O13  O  O     0  -0.448  23.9875  32.1126  24.2118
 4JF  O14  O  O     0  -0.529  25.3705  27.4149  26.5701
 4JF  O15  O  OH1   0  -0.630  24.6127  31.1824  21.9260
 4JF  O17  O  OH1   0  -0.635  26.1549  26.5154  24.3357
 4JF  C19  C  CR6   0  -0.021  23.3238  31.5398  27.0412
 4JF  C20  C  CR16  0  -0.479  23.1575  30.7827  28.3287
 4JF  C21  C  C     0   0.450  23.9031  29.4954  28.0629
 4JF  C22  C  CR6   0   0.371  22.7131  32.8765  26.9854
 4JF  N23  N  NH1   0  -0.524  24.0230  28.4965  28.9156
 4JF  N24  N  NH2   0  -0.661  23.4867  28.4277  30.1910
 4JF  O25  O  O2    0  -0.504  25.0246  31.6286  29.3879
 4JF  C26  C  CR16  0  -0.390  23.0866  33.8110  28.1350
 4JF  C28  C  CR6   0   0.267  22.9409  33.0141  29.4960
 4JF  C29  C  CR16  0   0.028  23.6263  31.6178  29.5186
 4JF  C31  C  CH2   0  -0.491  21.4110  32.8398  29.6996
 4JF  C34  C  CH3   0  -0.704  20.9002  31.7915  30.6846
 4JF  O38  O  O     0  -0.350  21.8544  33.1343  26.1773
 4JF  C39  C  CH1   0  -0.402  24.4043  34.6429  28.0017
 4JF  C41  C  C     0   0.346  25.6140  33.9642  27.3954
 4JF  C42  C  CT    0   0.249  24.2882  36.0773  27.3670
 4JF  O43  O  O     0  -0.340  26.5142  33.5477  28.0816
 4JF  C44  C  C     0   0.056  25.8260  34.0940  25.9284
 4JF  C45  C  C     0   0.020  25.3067  35.2276  25.2570
 4JF  C46  C  CH1   0  -0.057  24.2022  36.0690  25.8272
 4JF  C48  C  CH2   0  -0.459  25.5505  36.8616  27.8192
 4JF  C51  C  CH3   0  -0.697  25.9814  38.0747  27.0022
 4JF  O55  O  O2    0  -0.489  22.9165  35.5925  25.4822
 4JF  C56  C  C     0   0.384  25.9506  35.3148  24.0210
 4JF  C57  C  CH1   0  -0.537  26.9562  34.1990  23.9227
 4JF  C58  C  C     0  -0.043  26.7290  33.3915  25.1592
 4JF  C59  C  C     0   0.458  27.0360  33.3627  22.6729
 4JF  C60  C  C     0   0.372  27.2824  32.0989  25.3091
 4JF  O61  O  O     0  -0.495  26.6010  33.7852  21.5938
 4JF  O62  O  O     0  -0.485  27.0531  31.3387  26.2575
 4JF  C63  C  CH2   0  -0.553  28.7177  30.0932  21.7205
 4JF  C64  C  C1    0  -0.386  28.8186  29.5108  23.0886
 4JF  C65  C  C     0   0.429  28.5835  30.2025  24.2004
 4JF  C66  C  CH1   0  -0.538  28.2307  31.6746  24.1768
 4JF  C67  C  C     0  -0.192  27.7073  32.1067  22.8230
 4JF  C68  C  C     0   0.408  27.9444  31.3631  21.6964
 4JF  O71  O  OH1   0  -0.670  28.7461  29.6381  25.4134
 4JF  O73  O  OH1   0  -0.586  27.5276  31.7218  20.5067
 4JF  N75  N  NH1   0  -0.529  25.8908  36.2220  23.0639
 4JF  N76  N  NH2   0  -0.630  25.1660  37.3929  23.1896
 4JF  C77  C  CH1   0   0.045  26.0549  30.5783  32.6498
 4JF  C78  C  CH1   0   0.334  25.8664  31.5511  30.4946
 4JF  C79  C  CH2   0  -0.514  27.2057  31.0041  30.0436
 4JF  C80  C  CH1   0   0.037  28.1221  30.8664  31.2491
 4JF  C81  C  CH1   0  -0.102  27.4518  30.0125  32.3363
 4JF  O88  O  O2    0  -0.518  25.3012  30.6917  31.4484
 4JF  C89  C  CH3   0  -0.676  25.2575  29.7017  33.5893
 4JF  N93  N  NT    0  -0.417  28.2131  29.8445  33.5619
 4JF  O94  O  OH1   0  -0.664  29.3391  30.3089  30.8029
 4JF  C96  C  CH3   0  -0.539  28.8167  31.0342  34.1148
 4JF  C0A  C  CH3   0  -0.510  29.1035  28.7085  33.6054
 4JF  C4A  C  CH1   0   0.336  22.3609  36.0089  24.2862
 4JF  C5A  C  CH2   0  -0.552  20.8488  35.9457  24.4013
 4JF  C6A  C  CH1   0   0.071  20.1765  36.2143  23.0610
 4JF  C7A  C  CH1   0  -0.101  20.7408  35.2714  21.9977
 4JF  C8A  C  CH1   0   0.038  22.2777  35.4104  21.9878
 4JF  O5B  O  O2    0  -0.493  22.8112  35.1454  23.2739
 4JF  O6B  O  OH1   0  -0.661  18.7830  36.0253  23.1409
 4JF  N8B  N  NT    0  -0.409  20.0851  35.4693  20.7211
 4JF  C9B  C  CH3   0  -0.532  20.4714  36.6255  19.9507
 4JF  C3C  C  CH3   0  -0.511  19.8699  34.2993  19.9072
 4JF  C7C  C  CH3   0  -0.698  22.9579  34.4564  21.0286
 4JF  O1D  O  O2    0  -0.524  23.1178  36.6112  27.9503
 4JF  O2D  O  O2    0  -0.527  23.5203  33.8640  30.4671
 4JF  C3D  C  CH1   0   0.262  23.4594  33.6301  31.8522
 4JF  C4D  C  CH2   0  -0.523  24.6100  34.4014  32.4840
 4JF  C6D  C  CH1   0   0.034  24.3597  35.9075  32.4675
 4JF  C9D  C  CH1   0  -0.038  21.9371  35.3940  32.4369
 4JF  C0E  C  CH1   0   0.044  23.0348  36.1750  33.1744
 4JF  O4E  O  O2    0  -0.491  22.2404  34.0059  32.4186
 4JF  C5E  C  CH3   0  -0.682  20.5698  35.5410  33.0715
 4JF  O9E  O  OH1   0  -0.688  22.7366  37.5368  33.2977
 4JF  O1F  O  O2    0  -0.488  25.3863  36.6104  33.1214
 4JF  C2F  C  CH3   0  -0.410  26.5286  36.8154  32.3283
 4JF  C6F  C  CH1   0   0.265  22.5813  37.8445  27.5667
 4JF  C7F  C  CH2   0  -0.511  21.0813  37.7813  27.8130
 4JF  C9F  C  CH1   0   0.033  20.7588  37.7595  29.3026
 4JF  C2G  C  CH1   0  -0.004  22.9247  38.9426  29.6610
 4JF  C3G  C  CH1   0   0.039  21.4179  38.9593  29.9589
 4JF  O7G  O  O2    0  -0.492  23.1531  38.9159  28.2617
 4JF  O8G  O  OH1   0  -0.671  21.1843  38.9014  31.3513
 4JF  O0H  O  O2    0  -0.486  19.3748  37.8140  29.5416
 4JF  C1H  C  CH3   0  -0.413  18.7201  36.5798  29.3872
 4JF  C5H  C  CH3   0  -0.697  23.6463  40.1586  30.2047
 4JF  H7   H  HCR6  0   0.279  26.2687  27.0381  21.8333
 4JF  H8   H  HCR6  0   0.282  25.5635  29.1247  20.7498
 4JF  H16  H  HOH1  0   0.490  24.3090  31.8372  22.5953
 4JF  H18  H  HOH1  0   0.476  25.9789  26.5659  25.3091
 4JF  H1   H  HCR6  0   0.346  22.0952  30.5216  28.4454
 4JF  H2   H  HNH1  0   0.415  24.4810  27.6554  28.5919
 4JF  H3   H  HNH2  0   0.392  23.9872  29.0560  30.8087
 4JF  H4   H  HNH2  0   0.383  22.5050  28.6767  30.1784
 4JF  H27  H  HCR6  0   0.301  22.2952  34.5623  28.1744
 4JF  H30  H  HCR6  0   0.272  23.3194  31.1248  30.4415
 4JF  H33  H  HCH2  0   0.273  21.0158  33.8230  29.9678
 4JF  H32  H  HCH2  0   0.250  20.9502  32.6142  28.7348
 4JF  H37  H  HCH3  0   0.247  19.8252  31.9240  30.8084
 4JF  H35  H  HCH3  0   0.227  21.0455  30.7729  30.3231
 4JF  H36  H  HCH3  0   0.245  21.3454  31.8580  31.6736
 4JF  H40  H  HCH1  0   0.310  24.6944  34.8410  29.0338
 4JF  H47  H  HCH1  0   0.269  24.3121  37.0904  25.4567
 4JF  H50  H  HCH2  0   0.244  26.4121  36.1935  27.8596
 4JF  H49  H  HCH2  0   0.260  25.3772  37.1582  28.8574
 4JF  H53  H  HCH3  0   0.240  26.7940  38.5811  27.5244
 4JF  H52  H  HCH3  0   0.224  26.3664  37.7895  26.0226
 4JF  H54  H  HCH3  0   0.239  25.1899  38.8071  26.8574
 4JF  H5   H  HCH1  0   0.361  27.9448  34.6831  24.0123
 4JF  H69  H  HCH2  0   0.270  28.2457  29.3845  21.0347
 4JF  H6   H  HCH2  0   0.282  29.7083  30.2935  21.2889
 4JF  H70  H  H     0   0.243  29.1041  28.4687  23.1656
 4JF  H9   H  HCH1  0   0.311  29.1638  32.2249  24.3913
 4JF  H72  H  HOH1  0   0.468  28.1344  30.1187  26.0188
 4JF  H74  H  HOH1  0   0.483  27.0449  32.5878  20.6079
 4JF  H10  H  HNH1  0   0.412  26.4167  36.0627  22.2151
 4JF  H11  H  HNH2  0   0.385  25.8089  38.1754  23.1529
 4JF  H12  H  HNH2  0   0.389  24.5388  37.4760  22.3992
 4JF  H82  H  HCH1  0   0.217  26.1573  31.5804  33.0943
 4JF  H87  H  HCH1  0   0.199  26.0056  32.5443  30.9470
 4JF  H84  H  HCH2  0   0.234  27.0507  30.0262  29.5749
 4JF  H83  H  HCH2  0   0.263  27.6572  31.6674  29.3060
 4JF  H85  H  HCH1  0   0.206  28.2913  31.8753  31.6553
 4JF  H86  H  HCH1  0   0.234  27.2966  29.0106  31.9174
 4JF  H92  H  HCH3  0   0.241  25.7786  29.5955  34.5376
 4JF  H91  H  HCH3  0   0.237  24.2777  30.1383  33.7868
 4JF  H90  H  HCH3  0   0.225  25.1133  28.7048  33.1675
 4JF  H95  H  HOH1  0   0.451  30.0257  30.5001  31.4487
 4JF  H97  H  HCH3  0   0.239  29.1116  30.8454  35.1489
 4JF  H98  H  HCH3  0   0.195  29.7198  31.3727  33.5829
 4JF  H99  H  HCH3  0   0.240  28.1122  31.8661  34.1291
 4JF  H2A  H  HCH3  0   0.225  29.3725  28.4947  34.6425
 4JF  H1A  H  HCH3  0   0.232  28.6036  27.8251  33.2077
 4JF  H3A  H  HCH3  0   0.190  30.0437  28.8386  33.0505
 4JF  H1B  H  HCH1  0   0.181  22.6744  37.0411  24.0531
 4JF  H0B  H  HCH2  0   0.248  20.5126  36.6845  25.1343
 4JF  H9A  H  HCH2  0   0.242  20.5562  34.9579  24.7660
 4JF  H4B  H  HCH1  0   0.191  20.4059  37.2503  22.7632
 4JF  H2B  H  HCH1  0   0.232  20.5151  34.2473  22.3212
 4JF  H3B  H  HCH1  0   0.198  22.5294  36.4440  21.6964
 4JF  H7B  H  HOH1  0   0.445  18.4426  36.6159  23.8203
 4JF  H0C  H  HCH3  0   0.235  20.5601  37.5076  20.5853
 4JF  H2C  H  HCH3  0   0.196  21.4203  36.5127  19.4045
 4JF  H1C  H  HCH3  0   0.232  19.7010  36.8414  19.2068
 4JF  H5C  H  HCH3  0   0.225  19.0856  34.5045  19.1737
 4JF  H6C  H  HCH3  0   0.192  20.7506  33.9570  19.3455
 4JF  H4C  H  HCH3  0   0.230  19.5285  33.4681  20.5252
 4JF  H9C  H  HCH3  0   0.244  24.0412  34.5315  21.1213
 4JF  H0D  H  HCH3  0   0.224  22.6668  33.4232  21.2254
 4JF  H8C  H  HCH3  0   0.234  22.7008  34.6888  19.9969
 4JF  H5D  H  HCH1  0   0.242  23.5567  32.5642  32.0792
 4JF  H7D  H  HCH2  0   0.246  24.7092  34.0710  33.5222
 4JF  H8D  H  HCH2  0   0.267  25.5462  34.1506  31.9838
 4JF  H1E  H  HCH1  0   0.215  24.2788  36.2593  31.4253
 4JF  H2E  H  HCH1  0   0.224  21.8820  35.7703  31.4042
 4JF  H3E  H  HCH1  0   0.215  23.1072  35.7785  34.1964
 4JF  H7E  H  HCH3  0   0.231  20.2412  36.5780  33.0408
 4JF  H8E  H  HCH3  0   0.239  19.8331  34.9482  32.5278
 4JF  H6E  H  HCH3  0   0.228  20.5761  35.2142  34.1127
 4JF  H0F  H  HOH1  0   0.447  22.3297  37.8777  32.4848
 4JF  H4F  H  HCH3  0   0.234  27.2206  37.4369  32.8958
 4JF  H3F  H  HCH3  0   0.206  27.0448  35.8844  32.0688
 4JF  H5F  H  HCH3  0   0.207  26.2860  37.3347  31.3927
 4JF  H8F  H  HCH1  0   0.244  22.7744  38.0640  26.5134
 4JF  H1G  H  HCH2  0   0.244  20.6194  38.6627  27.3594
 4JF  H0G  H  HCH2  0   0.261  20.6713  36.9055  27.3094
 4JF  H4G  H  HCH1  0   0.226  21.1766  36.8447  29.7529
 4JF  H5G  H  HCH1  0   0.226  23.3507  38.0448  30.1318
 4JF  H6G  H  HCH1  0   0.231  20.9819  39.8765  29.5374
 4JF  H9G  H  HOH1  0   0.468  21.2256  39.7909  31.7174
 4JF  H3H  H  HCH3  0   0.235  17.6772  36.7209  29.6690
 4JF  H2H  H  HCH3  0   0.207  18.7454  36.2065  28.3575
 4JF  H4H  H  HCH3  0   0.210  19.1510  35.8064  30.0358
 4JF  H6H  H  HCH3  0   0.233  23.5739  40.2012  31.2911
 4JF  H7H  H  HCH3  0   0.245  24.7068  40.1153  29.9551
 4JF  H8H  H  HCH3  0   0.230  23.2332  41.0827  29.7964

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
 4JF  O73  C68  single    1.311  0.020  1.311
 4JF  C3C  N8B  single    1.441  0.020  1.441
 4JF  C68  C63  single    1.487  0.020  1.487
 4JF  C68  C67  double    1.371  0.020  1.371
 4JF  O61  C59  double    1.238  0.020  1.238
 4JF  C63  C64  single    1.490  0.020  1.490
 4JF  N76  N75  single    1.383  0.020  1.383
 4JF  O15  C5   single    1.331  0.020  1.331
 4JF  C59  C67  single    1.432  0.020  1.432
 4JF  C59  C57  single    1.506  0.020  1.506
 4JF  N8B  C7A  single    1.449  0.020  1.449
 4JF  N8B  C9B  single    1.442  0.020  1.442
 4JF  C7C  C8A  single    1.514  0.020  1.514
 4JF  C67  C66  single    1.514  0.020  1.514
 4JF  C6   C5   aromatic  1.403  0.020  1.403
 4JF  C6   C1   aromatic  1.369  0.020  1.369
 4JF  C64  C65  double    1.330  0.020  1.330
 4JF  N75  C56  single    1.320  0.020  1.320
 4JF  C7A  C8A  single    1.543  0.020  1.543
 4JF  C7A  C6A  single    1.529  0.020  1.529
 4JF  C5   C4   aromatic  1.400  0.020  1.400
 4JF  C1   C2   aromatic  1.405  0.020  1.405
 4JF  O6B  C6A  single    1.408  0.020  1.408
 4JF  C8A  O5B  single    1.417  0.020  1.417
 4JF  C57  C56  single    1.505  0.020  1.505
 4JF  C57  C58  single    1.494  0.020  1.494
 4JF  C56  C45  double    1.396  0.020  1.396
 4JF  C66  C65  single    1.514  0.020  1.514
 4JF  C66  C60  single    1.537  0.020  1.537
 4JF  C65  O71  single    1.348  0.020  1.348
 4JF  C6A  C5A  single    1.523  0.020  1.523
 4JF  O5B  C4A  single    1.405  0.020  1.405
 4JF  C5A  C4A  single    1.518  0.020  1.518
 4JF  O13  C9   double    1.230  0.020  1.230
 4JF  C4   C9   single    1.462  0.020  1.462
 4JF  C4   C3   aromatic  1.424  0.020  1.424
 4JF  C2   C3   aromatic  1.394  0.020  1.394
 4JF  C2   O17  single    1.334  0.020  1.334
 4JF  C58  C60  single    1.414  0.020  1.414
 4JF  C58  C44  double    1.379  0.020  1.379
 4JF  C4A  O55  single    1.383  0.020  1.383
 4JF  C60  O62  double    1.237  0.020  1.237
 4JF  C9   C11  single    1.464  0.020  1.464
 4JF  C45  C46  single    1.501  0.020  1.501
 4JF  C45  C44  single    1.416  0.020  1.416
 4JF  C3   C10  single    1.473  0.020  1.473
 4JF  O55  C46  single    1.414  0.020  1.414
 4JF  C46  C42  single    1.542  0.020  1.542
 4JF  C44  C41  single    1.488  0.020  1.488
 4JF  O38  C22  double    1.207  0.020  1.207
 4JF  C11  C12  single    1.444  0.020  1.444
 4JF  C11  C19  double    1.347  0.020  1.347
 4JF  C51  C48  single    1.525  0.020  1.525
 4JF  C10  C12  single    1.414  0.020  1.414
 4JF  C10  O14  double    1.251  0.020  1.251
 4JF  C22  C19  single    1.471  0.020  1.471
 4JF  C22  C26  single    1.528  0.020  1.528
 4JF  C41  O43  double    1.206  0.020  1.206
 4JF  C41  C39  single    1.514  0.020  1.514
 4JF  C12  C21  double    1.391  0.020  1.391
 4JF  C42  C48  single    1.553  0.020  1.553
 4JF  C42  C39  single    1.573  0.020  1.573
 4JF  C42  O1D  single    1.412  0.020  1.412
 4JF  C19  C20  single    1.503  0.020  1.503
 4JF  C6F  O1D  single    1.399  0.020  1.399
 4JF  C6F  C7F  single    1.521  0.020  1.521
 4JF  C6F  O7G  single    1.399  0.020  1.399
 4JF  C39  C26  single    1.564  0.020  1.564
 4JF  C26  C28  single    1.584  0.020  1.584
 4JF  C7F  C9F  single    1.524  0.020  1.524
 4JF  O7G  C2G  single    1.418  0.020  1.418
 4JF  C21  C20  single    1.511  0.020  1.511
 4JF  C21  N23  single    1.319  0.020  1.319
 4JF  C20  C29  single    1.527  0.020  1.527
 4JF  C28  C31  single    1.553  0.020  1.553
 4JF  C28  C29  single    1.556  0.020  1.556
 4JF  C28  O2D  single    1.415  0.020  1.415
 4JF  N23  N24  single    1.385  0.020  1.385
 4JF  C31  C34  single    1.526  0.020  1.526
 4JF  C9F  O0H  single    1.406  0.020  1.406
 4JF  C9F  C3G  single    1.518  0.020  1.518
 4JF  C29  O25  single    1.404  0.020  1.404
 4JF  C2G  C3G  single    1.536  0.020  1.536
 4JF  C2G  C5H  single    1.515  0.020  1.515
 4JF  O25  C78  single    1.393  0.020  1.393
 4JF  C1H  O0H  single    1.406  0.020  1.406
 4JF  C3G  O8G  single    1.413  0.020  1.413
 4JF  O2D  C3D  single    1.406  0.020  1.406
 4JF  C79  C78  single    1.515  0.020  1.515
 4JF  C79  C80  single    1.521  0.020  1.521
 4JF  C78  O88  single    1.403  0.020  1.403
 4JF  C3D  O4E  single    1.396  0.020  1.396
 4JF  C3D  C4D  single    1.522  0.020  1.522
 4JF  C9D  C5E  single    1.515  0.020  1.515
 4JF  C9D  O4E  single    1.421  0.020  1.421
 4JF  C9D  C0E  single    1.536  0.020  1.536
 4JF  O88  C77  single    1.423  0.020  1.423
 4JF  O94  C80  single    1.411  0.020  1.411
 4JF  C80  C81  single    1.536  0.020  1.536
 4JF  C4D  C6D  single    1.527  0.020  1.527
 4JF  O9E  C0E  single    1.399  0.020  1.399
 4JF  C6D  C0E  single    1.525  0.020  1.525
 4JF  C6D  O1F  single    1.405  0.020  1.405
 4JF  C77  C81  single    1.539  0.020  1.539
 4JF  C77  C89  single    1.512  0.020  1.512
 4JF  C81  N93  single    1.453  0.020  1.453
 4JF  C2F  O1F  single    1.406  0.020  1.406
 4JF  N93  C96  single    1.444  0.020  1.444
 4JF  N93  C0A  single    1.444  0.020  1.444
 4JF  C1   H7   single    0.930  0.020  1.080
 4JF  C6   H8   single    0.930  0.020  1.080
 4JF  O15  H16  single    0.850  0.020  0.980
 4JF  O17  H18  single    0.850  0.020  0.980
 4JF  C20  H1   single    0.970  0.020  1.090
 4JF  N23  H2   single    0.860  0.020  1.020
 4JF  N24  H3   single    0.890  0.020  1.040
 4JF  N24  H4   single    0.890  0.020  1.040
 4JF  C26  H27  single    0.970  0.020  1.090
 4JF  C29  H30  single    0.970  0.020  1.090
 4JF  C31  H33  single    0.970  0.020  1.090
 4JF  C31  H32  single    0.970  0.020  1.090
 4JF  C34  H37  single    0.970  0.020  1.090
 4JF  C34  H35  single    0.970  0.020  1.090
 4JF  C34  H36  single    0.970  0.020  1.090
 4JF  C39  H40  single    0.970  0.020  1.090
 4JF  C46  H47  single    0.970  0.020  1.090
 4JF  C48  H50  single    0.970  0.020  1.090
 4JF  C48  H49  single    0.970  0.020  1.090
 4JF  C51  H53  single    0.970  0.020  1.090
 4JF  C51  H52  single    0.970  0.020  1.090
 4JF  C51  H54  single    0.970  0.020  1.090
 4JF  C57  H5   single    0.970  0.020  1.090
 4JF  C63  H69  single    0.970  0.020  1.090
 4JF  C63  H6   single    0.970  0.020  1.090
 4JF  C64  H70  single    0.930  0.020  1.080
 4JF  C66  H9   single    0.970  0.020  1.090
 4JF  O71  H72  single    0.850  0.020  0.980
 4JF  O73  H74  single    0.850  0.020  0.980
 4JF  N75  H10  single    0.860  0.020  1.020
 4JF  N76  H11  single    0.890  0.020  1.040
 4JF  N76  H12  single    0.890  0.020  1.040
 4JF  C77  H82  single    0.970  0.020  1.090
 4JF  C78  H87  single    0.970  0.020  1.090
 4JF  C79  H84  single    0.970  0.020  1.090
 4JF  C79  H83  single    0.970  0.020  1.090
 4JF  C80  H85  single    0.970  0.020  1.090
 4JF  C81  H86  single    0.970  0.020  1.090
 4JF  C89  H92  single    0.970  0.020  1.090
 4JF  C89  H91  single    0.970  0.020  1.090
 4JF  C89  H90  single    0.970  0.020  1.090
 4JF  O94  H95  single    0.850  0.020  0.980
 4JF  C96  H97  single    0.970  0.020  1.090
 4JF  C96  H98  single    0.970  0.020  1.090
 4JF  C96  H99  single    0.970  0.020  1.090
 4JF  C0A  H2A  single    0.970  0.020  1.090
 4JF  C0A  H1A  single    0.970  0.020  1.090
 4JF  C0A  H3A  single    0.970  0.020  1.090
 4JF  C4A  H1B  single    0.970  0.020  1.090
 4JF  C5A  H0B  single    0.970  0.020  1.090
 4JF  C5A  H9A  single    0.970  0.020  1.090
 4JF  C6A  H4B  single    0.970  0.020  1.090
 4JF  C7A  H2B  single    0.970  0.020  1.090
 4JF  C8A  H3B  single    0.970  0.020  1.090
 4JF  O6B  H7B  single    0.850  0.020  0.980
 4JF  C9B  H0C  single    0.970  0.020  1.090
 4JF  C9B  H2C  single    0.970  0.020  1.090
 4JF  C9B  H1C  single    0.970  0.020  1.090
 4JF  C3C  H5C  single    0.970  0.020  1.090
 4JF  C3C  H6C  single    0.970  0.020  1.090
 4JF  C3C  H4C  single    0.970  0.020  1.090
 4JF  C7C  H9C  single    0.970  0.020  1.090
 4JF  C7C  H0D  single    0.970  0.020  1.090
 4JF  C7C  H8C  single    0.970  0.020  1.090
 4JF  C3D  H5D  single    0.970  0.020  1.090
 4JF  C4D  H7D  single    0.970  0.020  1.090
 4JF  C4D  H8D  single    0.970  0.020  1.090
 4JF  C6D  H1E  single    0.970  0.020  1.090
 4JF  C9D  H2E  single    0.970  0.020  1.090
 4JF  C0E  H3E  single    0.970  0.020  1.090
 4JF  C5E  H7E  single    0.970  0.020  1.090
 4JF  C5E  H8E  single    0.970  0.020  1.090
 4JF  C5E  H6E  single    0.970  0.020  1.090
 4JF  O9E  H0F  single    0.850  0.020  0.980
 4JF  C2F  H4F  single    0.970  0.020  1.090
 4JF  C2F  H3F  single    0.970  0.020  1.090
 4JF  C2F  H5F  single    0.970  0.020  1.090
 4JF  C6F  H8F  single    0.970  0.020  1.090
 4JF  C7F  H1G  single    0.970  0.020  1.090
 4JF  C7F  H0G  single    0.970  0.020  1.090
 4JF  C9F  H4G  single    0.970  0.020  1.090
 4JF  C2G  H5G  single    0.970  0.020  1.090
 4JF  C3G  H6G  single    0.970  0.020  1.090
 4JF  O8G  H9G  single    0.850  0.020  0.980
 4JF  C1H  H3H  single    0.970  0.020  1.090
 4JF  C1H  H2H  single    0.970  0.020  1.090
 4JF  C1H  H4H  single    0.970  0.020  1.090
 4JF  C5H  H6H  single    0.970  0.020  1.090
 4JF  C5H  H7H  single    0.970  0.020  1.090
 4JF  C5H  H8H  single    0.970  0.020  1.090

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
 4JF  H7   C1   C6   119.95  3.000
 4JF  H7   C1   C2   118.86  3.000
 4JF  C6   C1   C2   121.19  3.000
 4JF  O17  C2   C3   123.05  3.000
 4JF  O17  C2   C1   117.71  3.000
 4JF  C3   C2   C1   119.23  3.000
 4JF  C10  C3   C4   121.37  3.000
 4JF  C10  C3   C2   118.92  3.000
 4JF  C4   C3   C2   119.69  3.000
 4JF  C9   C4   C5   118.46  3.000
 4JF  C9   C4   C3   121.58  3.000
 4JF  C5   C4   C3   119.94  3.000
 4JF  O15  C5   C6   117.49  3.000
 4JF  C6   C5   C4   119.18  3.000
 4JF  O15  C5   C4   123.31  3.000
 4JF  H8   C6   C5   119.04  3.000
 4JF  H8   C6   C1   120.23  3.000
 4JF  C5   C6   C1   120.72  3.000
 4JF  O13  C9   C11  121.66  3.000
 4JF  C11  C9   C4   116.50  3.000
 4JF  O13  C9   C4   121.80  3.000
 4JF  O14  C10  C12  122.56  3.000
 4JF  O14  C10  C3   120.71  3.000
 4JF  C12  C10  C3   116.69  3.000
 4JF  C19  C11  C12  110.40  3.000
 4JF  C19  C11  C9   129.18  3.000
 4JF  C12  C11  C9   120.40  3.000
 4JF  C21  C12  C11  108.60  3.000
 4JF  C21  C12  C10  128.30  3.000
 4JF  C11  C12  C10  123.05  3.000
 4JF  H16  O15  C5   107.46  3.000
 4JF  H18  O17  C2   106.43  3.000
 4JF  C22  C19  C20  116.39  3.000
 4JF  C20  C19  C11  109.50  3.000
 4JF  C22  C19  C11  133.98  3.000
 4JF  H1   C20  C29  110.09  3.000
 4JF  H1   C20  C21  107.03  3.000
 4JF  C29  C20  C21  116.83  3.000
 4JF  H1   C20  C19  108.51  3.000
 4JF  C29  C20  C19  110.97  3.000
 4JF  C21  C20  C19  102.94  3.000
 4JF  N23  C21  C20  125.19  3.000
 4JF  N23  C21  C12  126.28  3.000
 4JF  C20  C21  C12  108.35  3.000
 4JF  O38  C22  C26  123.17  3.000
 4JF  C26  C22  C19  115.21  3.000
 4JF  O38  C22  C19  120.99  3.000
 4JF  H2   N23  N24  115.39  3.000
 4JF  H2   N23  C21  117.67  3.000
 4JF  N24  N23  C21  126.71  3.000
 4JF  H4   N24  H3   109.50  3.000
 4JF  H4   N24  N23  110.59  3.000
 4JF  H3   N24  N23  109.83  3.000
 4JF  C78  O25  C29  121.84  3.000
 4JF  H27  C26  C39  104.34  3.000
 4JF  H27  C26  C28  104.39  3.000
 4JF  C39  C26  C28  114.73  3.000
 4JF  H27  C26  C22  105.71  3.000
 4JF  C28  C26  C22  108.44  3.000
 4JF  C39  C26  C22  117.85  3.000
 4JF  O2D  C28  C31  112.39  3.000
 4JF  O2D  C28  C29  110.42  3.000
 4JF  C31  C28  C29  109.35  3.000
 4JF  O2D  C28  C26  104.47  3.000
 4JF  C29  C28  C26  115.06  3.000
 4JF  C31  C28  C26  105.05  3.000
 4JF  H30  C29  C28  107.10  3.000
 4JF  H30  C29  O25  111.25  3.000
 4JF  C28  C29  O25  115.49  3.000
 4JF  H30  C29  C20  109.01  3.000
 4JF  O25  C29  C20  103.73  3.000
 4JF  C28  C29  C20  110.13  3.000
 4JF  H32  C31  H33  104.47  3.000
 4JF  H32  C31  C34  106.67  3.000
 4JF  H33  C31  C34  109.78  3.000
 4JF  H32  C31  C28  108.84  3.000
 4JF  H33  C31  C28  106.71  3.000
 4JF  C34  C31  C28  119.42  3.000
 4JF  H36  C34  H35  107.71  3.000
 4JF  H36  C34  H37  107.05  3.000
 4JF  H35  C34  H37  106.41  3.000
 4JF  H36  C34  C31  114.09  3.000
 4JF  H35  C34  C31  112.52  3.000
 4JF  H37  C34  C31  108.65  3.000
 4JF  H40  C39  C42  103.65  3.000
 4JF  H40  C39  C41  104.36  3.000
 4JF  C42  C39  C41  107.83  3.000
 4JF  H40  C39  C26  103.90  3.000
 4JF  C42  C39  C26  117.21  3.000
 4JF  C41  C39  C26  117.97  3.000
 4JF  C44  C41  O43  119.00  3.000
 4JF  O43  C41  C39  121.56  3.000
 4JF  C44  C41  C39  118.01  3.000
 4JF  O1D  C42  C48  111.24  3.000
 4JF  O1D  C42  C46  111.60  3.000
 4JF  C48  C42  C46  109.79  3.000
 4JF  O1D  C42  C39  103.84  3.000
 4JF  C48  C42  C39  106.44  3.000
 4JF  C46  C42  C39  113.71  3.000
 4JF  C58  C44  C45  112.55  3.000
 4JF  C45  C44  C41  119.01  3.000
 4JF  C58  C44  C41  126.80  3.000
 4JF  C56  C45  C46  129.83  3.000
 4JF  C46  C45  C44  122.58  3.000
 4JF  C56  C45  C44  107.49  3.000
 4JF  H47  C46  O55  108.90  3.000
 4JF  H47  C46  C45  108.75  3.000
 4JF  O55  C46  C45  112.80  3.000
 4JF  H47  C46  C42  109.16  3.000
 4JF  O55  C46  C42  107.22  3.000
 4JF  C45  C46  C42  109.96  3.000
 4JF  H49  C48  H50  104.84  3.000
 4JF  H49  C48  C51  109.73  3.000
 4JF  H50  C48  C51  106.49  3.000
 4JF  H49  C48  C42  106.53  3.000
 4JF  H50  C48  C42  110.08  3.000
 4JF  C51  C48  C42  118.38  3.000
 4JF  H54  C51  H52  108.26  3.000
 4JF  H54  C51  H53  107.05  3.000
 4JF  H52  C51  H53  106.77  3.000
 4JF  H54  C51  C48  113.66  3.000
 4JF  H52  C51  C48  111.90  3.000
 4JF  H53  C51  C48  108.87  3.000
 4JF  C4A  O55  C46  118.35  3.000
 4JF  N75  C56  C57  119.49  3.000
 4JF  C57  C56  C45  108.64  3.000
 4JF  N75  C56  C45  131.59  3.000
 4JF  H5   C57  C59  105.27  3.000
 4JF  H5   C57  C58  107.81  3.000
 4JF  C59  C57  C58  113.25  3.000
 4JF  H5   C57  C56  105.54  3.000
 4JF  C58  C57  C56  104.18  3.000
 4JF  C59  C57  C56  120.08  3.000
 4JF  C60  C58  C57  121.48  3.000
 4JF  C60  C58  C44  131.52  3.000
 4JF  C57  C58  C44  106.62  3.000
 4JF  C67  C59  O61  123.75  3.000
 4JF  C67  C59  C57  115.15  3.000
 4JF  O61  C59  C57  121.02  3.000
 4JF  C66  C60  O62  120.64  3.000
 4JF  O62  C60  C58  124.79  3.000
 4JF  C66  C60  C58  114.57  3.000
 4JF  H6   C63  H69  105.13  3.000
 4JF  H6   C63  C68  107.86  3.000
 4JF  H69  C63  C68  108.60  3.000
 4JF  H6   C63  C64  111.76  3.000
 4JF  H69  C63  C64  110.59  3.000
 4JF  C68  C63  C64  112.57  3.000
 4JF  H70  C64  C65  119.17  3.000
 4JF  H70  C64  C63  117.32  3.000
 4JF  C65  C64  C63  123.51  3.000
 4JF  O71  C65  C66  116.70  3.000
 4JF  O71  C65  C64  120.87  3.000
 4JF  C66  C65  C64  122.26  3.000
 4JF  H9   C66  C67  108.88  3.000
 4JF  H9   C66  C65  106.53  3.000
 4JF  C67  C66  C65  111.83  3.000
 4JF  H9   C66  C60  103.92  3.000
 4JF  C65  C66  C60  113.63  3.000
 4JF  C67  C66  C60  111.51  3.000
 4JF  C68  C67  C66  121.35  3.000
 4JF  C66  C67  C59  120.40  3.000
 4JF  C68  C67  C59  118.08  3.000
 4JF  O73  C68  C67  122.87  3.000
 4JF  C67  C68  C63  122.68  3.000
 4JF  O73  C68  C63  114.44  3.000
 4JF  H72  O71  C65  105.89  3.000
 4JF  H74  O73  C68  107.44  3.000
 4JF  H10  N75  N76  118.83  3.000
 4JF  H10  N75  C56  118.48  3.000
 4JF  N76  N75  C56  122.66  3.000
 4JF  H12  N76  H11  107.54  3.000
 4JF  H12  N76  N75  108.86  3.000
 4JF  H11  N76  N75  108.54  3.000
 4JF  H82  C77  C89  109.02  3.000
 4JF  H82  C77  O88  108.52  3.000
 4JF  C89  C77  O88  106.95  3.000
 4JF  H82  C77  C81  109.41  3.000
 4JF  C89  C77  C81  113.08  3.000
 4JF  O88  C77  C81  109.76  3.000
 4JF  H87  C78  O88  108.93  3.000
 4JF  H87  C78  C79  109.66  3.000
 4JF  O88  C78  C79  109.71  3.000
 4JF  H87  C78  O25  110.67  3.000
 4JF  O88  C78  O25  109.32  3.000
 4JF  C79  C78  O25  108.53  3.000
 4JF  H83  C79  H84  108.20  3.000
 4JF  H83  C79  C80  110.00  3.000
 4JF  H84  C79  C80  110.10  3.000
 4JF  H83  C79  C78  110.36  3.000
 4JF  H84  C79  C78  108.94  3.000
 4JF  C80  C79  C78  109.23  3.000
 4JF  H85  C80  O94  110.26  3.000
 4JF  H85  C80  C81  108.38  3.000
 4JF  O94  C80  C81  112.36  3.000
 4JF  H85  C80  C79  107.59  3.000
 4JF  C81  C80  C79  110.39  3.000
 4JF  O94  C80  C79  107.75  3.000
 4JF  H86  C81  N93  106.90  3.000
 4JF  H86  C81  C80  107.40  3.000
 4JF  N93  C81  C80  115.64  3.000
 4JF  H86  C81  C77  106.56  3.000
 4JF  N93  C81  C77  110.26  3.000
 4JF  C80  C81  C77  109.62  3.000
 4JF  C78  O88  C77  114.18  3.000
 4JF  H90  C89  H91  108.47  3.000
 4JF  H90  C89  H92  108.12  3.000
 4JF  H91  C89  H92  108.17  3.000
 4JF  H90  C89  C77  111.03  3.000
 4JF  H91  C89  C77  110.74  3.000
 4JF  H92  C89  C77  110.23  3.000
 4JF  C0A  N93  C96  112.26  3.000
 4JF  C0A  N93  C81  116.08  3.000
 4JF  C96  N93  C81  116.54  3.000
 4JF  H95  O94  C80  108.96  3.000
 4JF  H99  C96  H98  107.56  3.000
 4JF  H99  C96  H97  107.10  3.000
 4JF  H98  C96  H97  106.81  3.000
 4JF  H99  C96  N93  111.32  3.000
 4JF  H98  C96  N93  114.27  3.000
 4JF  H97  C96  N93  109.45  3.000
 4JF  H3A  C0A  H1A  107.69  3.000
 4JF  H3A  C0A  H2A  106.96  3.000
 4JF  H1A  C0A  H2A  107.49  3.000
 4JF  H3A  C0A  N93  114.77  3.000
 4JF  H1A  C0A  N93  110.10  3.000
 4JF  H2A  C0A  N93  109.53  3.000
 4JF  H1B  C4A  O5B  109.37  3.000
 4JF  H1B  C4A  C5A  109.76  3.000
 4JF  O5B  C4A  C5A  110.39  3.000
 4JF  H1B  C4A  O55  110.50  3.000
 4JF  C5A  C4A  O55  108.79  3.000
 4JF  O5B  C4A  O55  108.02  3.000
 4JF  H9A  C5A  H0B  107.74  3.000
 4JF  H9A  C5A  C6A  109.56  3.000
 4JF  H0B  C5A  C6A  109.56  3.000
 4JF  H9A  C5A  C4A  109.25  3.000
 4JF  H0B  C5A  C4A  109.20  3.000
 4JF  C6A  C5A  C4A  111.45  3.000
 4JF  H4B  C6A  O6B  110.33  3.000
 4JF  H4B  C6A  C7A  108.36  3.000
 4JF  O6B  C6A  C7A  108.77  3.000
 4JF  H4B  C6A  C5A  108.16  3.000
 4JF  O6B  C6A  C5A  111.29  3.000
 4JF  C7A  C6A  C5A  109.89  3.000
 4JF  H2B  C7A  N8B  107.10  3.000
 4JF  H2B  C7A  C8A  106.91  3.000
 4JF  N8B  C7A  C8A  115.64  3.000
 4JF  H2B  C7A  C6A  107.13  3.000
 4JF  C8A  C7A  C6A  108.45  3.000
 4JF  N8B  C7A  C6A  111.19  3.000
 4JF  H3B  C8A  C7C  108.69  3.000
 4JF  H3B  C8A  O5B  109.21  3.000
 4JF  C7C  C8A  O5B  106.73  3.000
 4JF  H3B  C8A  C7A  108.27  3.000
 4JF  O5B  C8A  C7A  110.62  3.000
 4JF  C7C  C8A  C7A  113.25  3.000
 4JF  C8A  O5B  C4A  114.73  3.000
 4JF  H7B  O6B  C6A  107.92  3.000
 4JF  C3C  N8B  C9B  112.90  3.000
 4JF  C9B  N8B  C7A  117.33  3.000
 4JF  C3C  N8B  C7A  117.01  3.000
 4JF  H1C  C9B  H2C  106.87  3.000
 4JF  H1C  C9B  H0C  107.09  3.000
 4JF  H2C  C9B  H0C  107.56  3.000
 4JF  H1C  C9B  N8B  109.47  3.000
 4JF  H2C  C9B  N8B  114.45  3.000
 4JF  H0C  C9B  N8B  111.07  3.000
 4JF  H4C  C3C  H6C  107.64  3.000
 4JF  H4C  C3C  H5C  107.37  3.000
 4JF  H6C  C3C  H5C  106.88  3.000
 4JF  H4C  C3C  N8B  110.21  3.000
 4JF  H6C  C3C  N8B  114.94  3.000
 4JF  H5C  C3C  N8B  109.49  3.000
 4JF  H8C  C7C  H0D  108.06  3.000
 4JF  H8C  C7C  H9C  107.51  3.000
 4JF  H0D  C7C  H9C  108.36  3.000
 4JF  H8C  C7C  C8A  111.09  3.000
 4JF  H0D  C7C  C8A  111.25  3.000
 4JF  H9C  C7C  C8A  110.44  3.000
 4JF  C6F  O1D  C42  122.54  3.000
 4JF  C3D  O2D  C28  123.96  3.000
 4JF  H5D  C3D  O4E  104.83  3.000
 4JF  H5D  C3D  C4D  109.89  3.000
 4JF  O4E  C3D  C4D  110.81  3.000
 4JF  H5D  C3D  O2D  111.25  3.000
 4JF  C4D  C3D  O2D  106.96  3.000
 4JF  O4E  C3D  O2D  113.13  3.000
 4JF  H8D  C4D  H7D  106.73  3.000
 4JF  H8D  C4D  C6D  111.26  3.000
 4JF  H7D  C4D  C6D  108.85  3.000
 4JF  H8D  C4D  C3D  109.99  3.000
 4JF  H7D  C4D  C3D  108.02  3.000
 4JF  C6D  C4D  C3D  111.80  3.000
 4JF  H1E  C6D  O1F  109.50  3.000
 4JF  H1E  C6D  C0E  108.56  3.000
 4JF  O1F  C6D  C0E  109.33  3.000
 4JF  H1E  C6D  C4D  109.69  3.000
 4JF  O1F  C6D  C4D  111.63  3.000
 4JF  C0E  C6D  C4D  108.08  3.000
 4JF  H2E  C9D  C5E  108.35  3.000
 4JF  H2E  C9D  O4E  109.43  3.000
 4JF  C5E  C9D  O4E  107.03  3.000
 4JF  H2E  C9D  C0E  108.21  3.000
 4JF  O4E  C9D  C0E  110.51  3.000
 4JF  C5E  C9D  C0E  113.24  3.000
 4JF  H3E  C0E  O9E  106.46  3.000
 4JF  H3E  C0E  C9D  108.07  3.000
 4JF  O9E  C0E  C9D  112.63  3.000
 4JF  H3E  C0E  C6D  108.10  3.000
 4JF  O9E  C0E  C6D  113.36  3.000
 4JF  C9D  C0E  C6D  108.00  3.000
 4JF  C9D  O4E  C3D  117.05  3.000
 4JF  H6E  C5E  H8E  108.47  3.000
 4JF  H6E  C5E  H7E  108.30  3.000
 4JF  H8E  C5E  H7E  107.45  3.000
 4JF  H6E  C5E  C9D  111.44  3.000
 4JF  H8E  C5E  C9D  110.37  3.000
 4JF  H7E  C5E  C9D  110.69  3.000
 4JF  H0F  O9E  C0E  110.93  3.000
 4JF  C2F  O1F  C6D  113.82  3.000
 4JF  H5F  C2F  H3F  107.72  3.000
 4JF  H5F  C2F  H4F  108.34  3.000
 4JF  H3F  C2F  H4F  107.99  3.000
 4JF  H5F  C2F  O1F  111.75  3.000
 4JF  H3F  C2F  O1F  113.11  3.000
 4JF  H4F  C2F  O1F  107.78  3.000
 4JF  H8F  C6F  O7G  104.64  3.000
 4JF  H8F  C6F  C7F  109.79  3.000
 4JF  O7G  C6F  C7F  110.75  3.000
 4JF  H8F  C6F  O1D  111.93  3.000
 4JF  O7G  C6F  O1D  112.48  3.000
 4JF  C7F  C6F  O1D  107.29  3.000
 4JF  H0G  C7F  H1G  107.27  3.000
 4JF  H0G  C7F  C9F  111.12  3.000
 4JF  H1G  C7F  C9F  109.12  3.000
 4JF  H0G  C7F  C6F  109.23  3.000
 4JF  H1G  C7F  C6F  108.41  3.000
 4JF  C9F  C7F  C6F  111.56  3.000
 4JF  H4G  C9F  O0H  109.64  3.000
 4JF  H4G  C9F  C3G  108.35  3.000
 4JF  O0H  C9F  C3G  108.86  3.000
 4JF  H4G  C9F  C7F  109.33  3.000
 4JF  C3G  C9F  C7F  108.62  3.000
 4JF  O0H  C9F  C7F  111.97  3.000
 4JF  H5G  C2G  C5H  108.49  3.000
 4JF  H5G  C2G  O7G  110.16  3.000
 4JF  C5H  C2G  O7G  107.01  3.000
 4JF  H5G  C2G  C3G  107.81  3.000
 4JF  C5H  C2G  C3G  112.89  3.000
 4JF  O7G  C2G  C3G  110.46  3.000
 4JF  H6G  C3G  O8G  110.27  3.000
 4JF  H6G  C3G  C2G  108.88  3.000
 4JF  O8G  C3G  C2G  110.66  3.000
 4JF  H6G  C3G  C9F  108.74  3.000
 4JF  O8G  C3G  C9F  108.78  3.000
 4JF  C2G  C3G  C9F  109.48  3.000
 4JF  C2G  O7G  C6F  116.02  3.000
 4JF  H9G  O8G  C3G  109.25  3.000
 4JF  C1H  O0H  C9F  113.94  3.000
 4JF  H4H  C1H  H2H  107.83  3.000
 4JF  H4H  C1H  H3H  108.32  3.000
 4JF  H2H  C1H  H3H  108.03  3.000
 4JF  H4H  C1H  O0H  111.77  3.000
 4JF  H2H  C1H  O0H  113.06  3.000
 4JF  H3H  C1H  O0H  107.68  3.000
 4JF  H8H  C5H  H7H  108.42  3.000
 4JF  H8H  C5H  H6H  108.35  3.000
 4JF  H7H  C5H  H6H  107.12  3.000
 4JF  H8H  C5H  C2G  111.41  3.000
 4JF  H7H  C5H  C2G  110.44  3.000
 4JF  H6H  C5H  C2G  110.95  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
 4JF  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 4JF  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 4JF  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 4JF  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 4JF  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 4JF  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 4JF  CONST_07  O15  C5   C6   C1    180.00   0.0  0
 4JF  CONST_08  O15  C5   C4   C3    180.00   0.0  0
 4JF  CONST_09  O17  C2   C3   C4    180.00   0.0  0
 4JF  CONST_10  O17  C2   C1   C6    180.00   0.0  0
 4JF  CONST_11  O15  C5   C4   C9      0.00   0.0  0
 4JF  CONST_12  O17  C2   C3   C10     0.00   0.0  0
 4JF  CONST_13  H8   C6   C1   C2    180.00   0.0  0
 4JF  CONST_14  H7   C1   C2   C3    180.00   0.0  0
 4JF  CONST_15  H8   C6   C5   C4    180.00   0.0  0
 4JF  CONST_16  H7   C1   C6   C5    180.00   0.0  0
 4JF  Var_01    C22  C19  C11  C9     -0.67   0.0  0
 4JF  Var_02    C20  C19  C11  C9    174.74   0.0  0
 4JF  Var_03    C20  C21  C12  C10  -175.60   0.0  0
 4JF  Var_04    C20  C21  C12  C11     1.99   0.0  0
 4JF  Var_05    C22  C19  C11  C12  -179.04   0.0  0
 4JF  Var_06    C20  C19  C11  C12    -3.63   0.0  0
 4JF  Var_07    C57  C58  C44  C41  -158.40   0.0  0
 4JF  Var_08    C60  C58  C44  C41    28.75   0.0  0
 4JF  Var_09    C57  C56  C45  C44    -1.61   0.0  0
 4JF  Var_10    C57  C58  C44  C45     6.73   0.0  0
 4JF  Var_11    C60  C58  C44  C45  -166.12   0.0  0
 4JF  Var_12    C57  C56  C45  C46  -178.00   0.0  0
 4JF  Var_13    C63  C68  C67  C59   175.50   0.0  0
 4JF  Var_14    C66  C67  C68  C63     0.22   0.0  0
 4JF  Var_15    C26  C22  C19  C11  -132.80  30.0  1
 4JF  Var_16    C26  C22  C19  C20    52.03  30.0  1
 4JF  Var_17    C58  C44  C41  C39  -169.03  30.0  1
 4JF  Var_18    C45  C44  C41  C39    26.69  30.0  1
 4JF  Var_19    C66  C60  C58  C44   177.84  30.0  1
 4JF  Var_20    C68  C67  C59  C57  -172.97  30.0  1
 4JF  Var_21    C66  C67  C59  C57     2.36  30.0  1
 4JF  Var_22    C66  C60  C58  C57     5.87  30.0  1
 4JF  Var_23    C66  C65  C64  C63    -2.02  30.0  1
 4JF  Var_24    C67  C68  C63  C64    18.25  30.0  1
 4JF  Var_25    C68  C63  C64  C65   -17.52  30.0  1
 4JF  Var_26    N23  C21  C12  C10    -0.23   0.0  0
 4JF  Var_27    N23  C21  C12  C11   177.36   0.0  0
 4JF  Var_28    N75  C56  C45  C44  -175.31   0.0  0
 4JF  Var_29    N75  C56  C45  C46     8.30   0.0  0
 4JF  Var_30    O73  C68  C67  C59    -3.39   0.0  0
 4JF  Var_31    O73  C68  C67  C66  -178.67   0.0  0
 4JF  Var_32    O38  C22  C19  C11    56.06  30.0  1
 4JF  Var_33    O38  C22  C19  C20  -119.11  30.0  1
 4JF  Var_34    C58  C44  C41  O43    24.42  30.0  1
 4JF  Var_35    C45  C44  C41  O43  -139.86  30.0  1
 4JF  Var_36    O62  C60  C58  C44    -2.31  30.0  1
 4JF  Var_37    O62  C60  C58  C57  -174.28  30.0  1
 4JF  Var_38    C68  C67  C59  O61     3.61  30.0  1
 4JF  Var_39    C66  C67  C59  O61   178.94  30.0  1
 4JF  Var_40    O71  C65  C64  C63  -177.13  30.0  1
 4JF  Var_41    O73  C68  C63  C64  -162.77  30.0  1
 4JF  Var_42    H69  C63  C64  C65  -139.19  30.0  1
 4JF  Var_43    H6   C63  C64  C65   104.06  30.0  1
 4JF  Var_44    H70  C64  C65  C66   177.68  30.0  1
 4JF  Var_45    H69  C63  C68  C67   141.05  30.0  1
 4JF  Var_46    H6   C63  C68  C67  -105.51  30.0  1
 4JF  Var_47    H70  C64  C63  C68   162.78  30.0  1
 4JF  Var_48    N24  N23  C21  C12  -173.85  30.0  2
 4JF  Var_49    N24  N23  C21  C20     0.76  30.0  2
 4JF  Var_50    N76  N75  C56  C45     4.65  30.0  1
 4JF  Var_51    N76  N75  C56  C57  -168.50  30.0  1
 4JF  Var_52    H2   N23  C21  C12     0.34  30.0  2
 4JF  Var_53    H2   N23  C21  C20   174.95  30.0  2
 4JF  Var_54    H10  N75  C56  C45  -176.99  30.0  1
 4JF  Var_55    H10  N75  C56  C57     9.87  30.0  1
 4JF  Var_56    H70  C64  C65  O71     2.57  30.0  1
 4JF  Var_57    H69  C63  C68  O73   -39.97  30.0  1
 4JF  Var_58    H6   C63  C68  O73    73.46  30.0  1
 4JF  Var_59    H3   N24  N23  C21   -71.98  30.0  2
 4JF  Var_60    H4   N24  N23  C21    48.98  30.0  2
 4JF  Var_61    H37  C34  C31  C28   171.14  30.0  3
 4JF  Var_62    H35  C34  C31  C28   -71.30  30.0  3
 4JF  Var_63    H36  C34  C31  C28    51.81  30.0  3
 4JF  Var_64    H53  C51  C48  C42   172.58  30.0  3
 4JF  Var_65    H52  C51  C48  C42   -69.64  30.0  3
 4JF  Var_66    H54  C51  C48  C42    53.37  30.0  3
 4JF  Var_67    H11  N76  N75  C56   116.53  30.0  2
 4JF  Var_68    H12  N76  N75  C56  -126.69  30.0  2
 4JF  Var_69    H97  C96  N93  C81   164.26  30.0  3
 4JF  Var_70    H98  C96  N93  C81   -76.03  30.0  3
 4JF  Var_71    H99  C96  N93  C81    46.06  30.0  3
 4JF  Var_72    H2A  C0A  N93  C81  -162.12  30.0  3
 4JF  Var_73    H1A  C0A  N93  C81   -44.12  30.0  3
 4JF  Var_74    H3A  C0A  N93  C81    77.56  30.0  3
 4JF  Var_75    H5C  C3C  N8B  C7A   160.16  30.0  3
 4JF  Var_76    H6C  C3C  N8B  C7A   -79.56  30.0  3
 4JF  Var_77    H4C  C3C  N8B  C7A    42.27  30.0  3
 4JF  Var_78    H0C  C9B  N8B  C7A   -43.21  30.0  3
 4JF  Var_79    H2C  C9B  N8B  C7A    78.82  30.0  3
 4JF  Var_80    H1C  C9B  N8B  C7A  -161.26  30.0  3
 4JF  Var_81    H4F  C2F  O1F  C6D   175.24  30.0  3
 4JF  Var_82    H3F  C2F  O1F  C6D   -65.45  30.0  3
 4JF  Var_83    H5F  C2F  O1F  C6D    56.32  30.0  3
 4JF  Var_84    H3H  C1H  O0H  C9F   175.71  30.0  3
 4JF  Var_85    H2H  C1H  O0H  C9F   -65.04  30.0  3
 4JF  Var_86    H4H  C1H  O0H  C9F    56.86  30.0  3
 4JF  Var_87    H2A  C0A  N93  C96    60.33  30.0  3
 4JF  Var_88    H1A  C0A  N93  C96   178.33  30.0  3
 4JF  Var_89    H3A  C0A  N93  C96   -59.98  30.0  3
 4JF  Var_90    H97  C96  N93  C0A   -58.40  30.0  3
 4JF  Var_91    H98  C96  N93  C0A    61.31  30.0  3
 4JF  Var_92    H99  C96  N93  C0A  -176.60  30.0  3
 4JF  Var_93    H5C  C3C  N8B  C9B   -59.06  30.0  3
 4JF  Var_94    H6C  C3C  N8B  C9B    61.22  30.0  3
 4JF  Var_95    H4C  C3C  N8B  C9B  -176.95  30.0  3
 4JF  Var_96    H0C  C9B  N8B  C3C   176.14  30.0  3
 4JF  Var_97    H2C  C9B  N8B  C3C   -61.83  30.0  3
 4JF  Var_98    H1C  C9B  N8B  C3C    58.09  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
 4JF  chir_01  C20  C19  C21  C29  negativ
 4JF  chir_02  C26  C28  C39  C22  negativ
 4JF  chir_03  C28  C26  C31  C29  negativ
 4JF  chir_04  C29  O25  C28  C20  negativ
 4JF  chir_05  C39  C41  C42  C26  negativ
 4JF  chir_06  C42  C39  C48  C46  negativ
 4JF  chir_07  C46  O55  C42  C45  negativ
 4JF  chir_08  C57  C59  C56  C58  negativ
 4JF  chir_09  C66  C60  C65  C67  negativ
 4JF  chir_10  C77  O88  C81  C89  positiv
 4JF  chir_11  C78  O88  O25  C79  positiv
 4JF  chir_12  C80  O94  C79  C81  negativ
 4JF  chir_13  C81  N93  C80  C77  positiv
 4JF  chir_14  C4A  O5B  C5A  O55  negativ
 4JF  chir_15  C6A  O6B  C5A  C7A  negativ
 4JF  chir_16  C7A  N8B  C8A  C6A  negativ
 4JF  chir_17  C8A  O5B  C7A  C7C  positiv
 4JF  chir_18  C3D  O2D  O4E  C4D  positiv
 4JF  chir_19  C6D  O1F  C4D  C0E  negativ
 4JF  chir_20  C9D  O4E  C0E  C5E  positiv
 4JF  chir_21  C0E  O9E  C6D  C9D  positiv
 4JF  chir_22  C6F  O1D  C7F  O7G  negativ
 4JF  chir_23  C9F  O0H  C3G  C7F  positiv
 4JF  chir_24  C2G  O7G  C5H  C3G  negativ
 4JF  chir_25  C3G  O8G  C2G  C9F  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
 4JF  plan-1  C59  0.020
 4JF  plan-1  C63  0.020
 4JF  plan-1  C66  0.020
 4JF  plan-1  C67  0.020
 4JF  plan-1  C68  0.020
 4JF  plan-1  O73  0.020
 4JF  plan-2  C41  0.020
 4JF  plan-2  C44  0.020
 4JF  plan-2  C45  0.020
 4JF  plan-2  C46  0.020
 4JF  plan-2  C56  0.020
 4JF  plan-2  C57  0.020
 4JF  plan-2  C58  0.020
 4JF  plan-2  C60  0.020
 4JF  plan-2  N75  0.020
 4JF  plan-3  C1   0.020
 4JF  plan-3  C2   0.020
 4JF  plan-3  C3   0.020
 4JF  plan-3  C4   0.020
 4JF  plan-3  C5   0.020
 4JF  plan-3  C6   0.020
 4JF  plan-3  C9   0.020
 4JF  plan-3  C10  0.020
 4JF  plan-3  C11  0.020
 4JF  plan-3  C12  0.020
 4JF  plan-3  O13  0.020
 4JF  plan-3  O14  0.020
 4JF  plan-3  O15  0.020
 4JF  plan-3  O17  0.020
 4JF  plan-3  C19  0.020
 4JF  plan-3  C20  0.020
 4JF  plan-3  C21  0.020
 4JF  plan-3  C22  0.020
 4JF  plan-3  N23  0.020
 4JF  plan-3  H7   0.020
 4JF  plan-3  H8   0.020
 4JF  plan-4  C19  0.020
 4JF  plan-4  C22  0.020
 4JF  plan-4  C26  0.020
 4JF  plan-4  O38  0.020
 4JF  plan-5  C39  0.020
 4JF  plan-5  C41  0.020
 4JF  plan-5  O43  0.020
 4JF  plan-5  C44  0.020
 4JF  plan-6  C57  0.020
 4JF  plan-6  C59  0.020
 4JF  plan-6  O61  0.020
 4JF  plan-6  C67  0.020
 4JF  plan-7  C58  0.020
 4JF  plan-7  C60  0.020
 4JF  plan-7  O62  0.020
 4JF  plan-7  C66  0.020

