# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 12:18:07 2020
#   Inital geometry file: a 360 line input string
#   Ligand name: methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9ccccc9)C(=O)OC
#
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
 6O7  6O7  'methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name)'  ligand  165  84  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6O7
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
 6O7  C    C  CH1   0  -0.355    0.5948   4.0002   0.1541
 6O7  N    N  NH1   0  -0.646   -1.0392   6.3834  -0.8255
 6O7  O14  O  O     0  -0.486    1.9481   2.3080   3.0681
 6O7  C20  C  C     0   0.464    1.2348   2.4659   2.0723
 6O7  C19  C  CR6   0  -0.201    0.0049   1.7318   1.8775
 6O7  C41  C  CR6   0   0.437   -0.3975   0.8152   2.8496
 6O7  O15  O  OH1   0  -0.671    0.3612   0.5943   3.9203
 6O7  C42  C  CR66  0  -0.201   -1.6153   0.0985   2.7305
 6O7  C60  C  CR6   0   0.377   -2.0559  -0.8686   3.6869
 6O7  O23  O  OH1   0  -0.631   -1.3337  -1.1571   4.7776
 6O7  C58  C  CR6   0  -0.144   -3.2451  -1.5498   3.5135
 6O7  C59  C  CH3   0  -0.708   -3.7177  -2.5877   4.4901
 6O7  C45  C  CR6   0   0.385   -4.0280  -1.2546   2.3739
 6O7  O16  O  O2    0  -0.482   -5.1601  -1.9849   2.2921
 6O7  C46  C  CH1   0   0.291   -5.9692  -1.9224   1.1574
 6O7  O17  O  O2    0  -0.496   -6.6986  -0.7316   1.2259
 6O7  C50  C  CH1   0   0.002   -7.5654  -0.5518   0.1172
 6O7  C51  C  CH3   0  -0.696   -8.2001   0.8160   0.2534
 6O7  C49  C  CH1   0   0.036   -8.6041  -1.6854   0.0699
 6O7  O18  O  OH1   0  -0.664   -9.4121  -1.5768  -1.0739
 6O7  C48  C  CH1   0   0.018   -7.8872  -3.0254   0.0251
 6O7  O19  O  O2    0  -0.504   -8.8521  -4.0565   0.1202
 6O7  C52  C  CH1   0   0.314   -8.5563  -5.2231  -0.5584
 6O7  O20  O  O2    0  -0.490   -8.8238  -5.0127  -1.9226
 6O7  C56  C  CH1   0   0.005   -8.5207  -6.1393  -2.7219
 6O7  C57  C  CH3   0  -0.698   -8.7165  -5.7394  -4.1698
 6O7  C55  C  CH1   0   0.037   -9.4057  -7.3279  -2.3108
 6O7  O21  O  OH1   0  -0.670   -9.0715  -8.4876  -3.0341
 6O7  C54  C  CH1   0   0.034   -9.2127  -7.6187  -0.8319
 6O7  O22  O  OH1   0  -0.668  -10.1122  -8.6343  -0.4564
 6O7  C53  C  CH2   0  -0.539   -9.4229  -6.3444  -0.0189
 6O7  C47  C  CH2   0  -0.512   -6.8936  -3.1232   1.1771
 6O7  C44  C  CR16  0  -0.499   -3.6496  -0.3104   1.4459
 6O7  C43  C  CR66  0   0.165   -2.4323   0.3677   1.6038
 6O7  C18  C  CR16  0  -0.459   -2.0169   1.3270   0.6424
 6O7  C17  C  CR6   0   0.145   -0.8317   1.9857   0.7542
 6O7  C16  C  CH2   0  -0.534   -0.3685   2.9183  -0.3252
 6O7  C21  C  CH1   0  -0.056    1.7269   3.3717   0.9554
 6O7  C1   C  CH1   0  -0.038   -0.0405   5.1215   0.9879
 6O7  O3   O  O2    0  -0.472   -0.3506   4.6300   2.2524
 6O7  C15  C  CH3   0  -0.407   -0.4238   5.6113   3.2624
 6O7  C2   C  C     0   0.530   -1.2836   5.6886   0.2988
 6O7  O2   O  O     0  -0.465   -2.4105   5.5113   0.7238
 6O7  C3   C  CH1   0  -0.149   -2.1073   6.9759  -1.5843
 6O7  C13  C  C     0   0.592   -3.0761   5.9048  -2.0646
 6O7  O1   O  O     0  -0.439   -2.7508   4.7962  -2.4006
 6O7  O    O  O2    0  -0.447   -4.3083   6.3753  -2.1326
 6O7  C14  C  CH3   0  -0.426   -5.3189   5.5042  -2.6462
 6O7  C4   C  CH2   0  -0.568   -1.5379   7.7101  -2.8091
 6O7  C5   C  CR6   0   0.127   -0.6011   8.8176  -2.4110
 6O7  C10  C  CR16  0  -0.297   -1.0987  10.0021  -1.8701
 6O7  C9   C  CR16  0  -0.239   -0.2386  11.0126  -1.4682
 6O7  C8   C  CR16  0  -0.266    1.1364  10.8537  -1.6005
 6O7  C7   C  CR16  0  -0.240    1.6420   9.6808  -2.1415
 6O7  C6   C  CR16  0  -0.329    0.7765   8.6708  -2.5456
 6O7  O4   O  O2    0  -0.502    2.4793   2.5107   0.1132
 6O7  C22  C  CH1   0   0.313    3.8518   2.7017   0.1224
 6O7  O5   O  O2    0  -0.494    4.1268   3.8276  -0.6702
 6O7  C26  C  CH1   0   0.005    5.5065   4.1453  -0.7180
 6O7  C27  C  CH3   0  -0.699    5.6514   5.4291  -1.5084
 6O7  C25  C  CH1   0   0.032    6.3005   2.9794  -1.3350
 6O7  O6   O  OH1   0  -0.665    7.6812   3.2363  -1.2994
 6O7  C24  C  CH1   0   0.019    6.0290   1.7112  -0.5438
 6O7  C23  C  CH2   0  -0.527    4.5262   1.4709  -0.4479
 6O7  O7   O  O2    0  -0.504    6.6712   0.6263  -1.1895
 6O7  C28  C  CH1   0   0.311    6.9657  -0.4514  -0.3765
 6O7  O8   O  O2    0  -0.493    8.1558  -0.1671   0.3153
 6O7  C32  C  CH1   0   0.011    8.5159  -1.1862   1.2300
 6O7  C33  C  CH3   0  -0.701    9.7210  -0.7068   2.0127
 6O7  C31  C  CH1   0   0.019    8.7630  -2.5109   0.4958
 6O7  O9   O  OH1   0  -0.673    9.8517  -2.4374  -0.3910
 6O7  C30  C  CH1   0   0.031    7.5169  -2.8578  -0.3141
 6O7  C29  C  CH2   0  -0.507    7.1204  -1.7018  -1.2232
 6O7  O10  O  O2    0  -0.508    7.7079  -4.0196  -1.0982
 6O7  C34  C  CH1   0   0.318    7.0808  -5.1648  -0.6461
 6O7  O12  O  O2    0  -0.500    7.7694  -5.6277   0.4918
 6O7  C38  C  CH1   0   0.019    7.1747  -6.7766   1.0681
 6O7  C39  C  CH3   0  -0.700    7.9359  -7.0928   2.3397
 6O7  C37  C  CH1   0   0.075    7.2110  -7.9310   0.0551
 6O7  O13  O  OH1   0  -0.673    6.5875  -9.0816   0.5692
 6O7  C36  C  CT    0   0.148    6.5222  -7.5407  -1.2581
 6O7  C40  C  CH3   0  -0.670    6.7081  -8.6170  -2.3225
 6O7  O11  O  OH1   0  -0.677    5.1462  -7.3791  -0.9542
 6O7  C35  C  CH2   0  -0.507    7.1175  -6.2130  -1.7407
 6O7  H1   H  HCH1  0   0.284    1.0447   4.4702  -0.7248
 6O7  H2   H  HNH1  0   0.403   -0.0889   6.5441  -1.1205
 6O7  H3   H  HOH1  0   0.494    1.1616   1.1964   3.8561
 6O7  H4   H  HOH1  0   0.488   -0.5266  -0.6168   4.7959
 6O7  H5   H  HCH3  0   0.243   -4.6870  -2.3239   4.9160
 6O7  H6   H  HCH3  0   0.244   -3.8366  -3.5600   4.0094
 6O7  H7   H  HCH3  0   0.251   -3.0218  -2.7129   5.3141
 6O7  H8   H  HCH1  0   0.213   -5.3510  -1.9376   0.2443
 6O7  H9   H  HCH1  0   0.219   -6.9824  -0.5875  -0.8176
 6O7  H10  H  HCH3  0   0.250   -7.4380   1.5942   0.2876
 6O7  H11  H  HCH3  0   0.234   -8.8436   1.0301  -0.5992
 6O7  H12  H  HCH3  0   0.234   -8.8035   0.8813   1.1609
 6O7  H13  H  HCH1  0   0.218   -9.2037  -1.6412   0.9921
 6O7  H14  H  HOH1  0   0.456  -10.0885  -0.9131  -0.9119
 6O7  H15  H  HCH1  0   0.233   -7.3481  -3.0885  -0.9304
 6O7  H16  H  HCH1  0   0.183   -7.4898  -5.4941  -0.4414
 6O7  H17  H  HCH1  0   0.210   -7.4679  -6.4315  -2.5711
 6O7  H18  H  HCH3  0   0.231   -9.7579  -5.4821  -4.3713
 6O7  H19  H  HCH3  0   0.248   -8.0949  -4.8795  -4.4194
 6O7  H20  H  HCH3  0   0.231   -8.4280  -6.5469  -4.8421
 6O7  H21  H  HCH1  0   0.209  -10.4568  -7.0427  -2.4754
 6O7  H22  H  HOH1  0   0.455   -9.4177  -8.4054  -3.9272
 6O7  H23  H  HCH1  0   0.204   -8.1714  -7.9516  -0.6923
 6O7  H24  H  HOH1  0   0.451   -9.9493  -8.8540   0.4663
 6O7  H25  H  HCH2  0   0.254   -9.1752  -6.5275   1.0304
 6O7  H26  H  HCH2  0   0.240  -10.4746  -6.0445  -0.0685
 6O7  H27  H  HCH2  0   0.263   -6.3052  -4.0402   1.0979
 6O7  H28  H  HCH2  0   0.252   -7.4343  -3.1473   2.1278
 6O7  H29  H  HCR6  0   0.277   -4.2650  -0.0630   0.5925
 6O7  H30  H  HCR6  0   0.244   -2.6671   1.5179  -0.2034
 6O7  H31  H  HCH2  0   0.284   -1.2271   3.3535  -0.8366
 6O7  H32  H  HCH2  0   0.279    0.1480   2.3247  -1.0851
 6O7  H33  H  HCH1  0   0.280    2.3607   4.1513   1.3931
 6O7  H34  H  HCH1  0   0.256    0.7060   5.9291   1.0641
 6O7  H35  H  HCH3  0   0.213    0.4975   6.2012   3.3144
 6O7  H36  H  HCH3  0   0.219   -1.2651   6.2946   3.1192
 6O7  H37  H  HCH3  0   0.240   -0.5575   5.0932   4.2103
 6O7  H38  H  HCH1  0   0.290   -2.6544   7.6942  -0.9664
 6O7  H39  H  HCH3  0   0.255   -6.2368   6.0840  -2.6530
 6O7  H40  H  HCH3  0   0.242   -5.0869   5.1798  -3.6600
 6O7  H41  H  HCH3  0   0.243   -5.4458   4.6306  -2.0078
 6O7  H42  H  HCH2  0   0.278   -1.0230   6.9919  -3.4516
 6O7  H43  H  HCH2  0   0.289   -2.3738   8.1139  -3.3831
 6O7  H44  H  HCR6  0   0.254   -2.1695  10.1374  -1.7663
 6O7  H45  H  HCR6  0   0.258   -0.6409  11.9276  -1.0533
 6O7  H46  H  HCR6  0   0.258    1.8075  11.6428  -1.2870
 6O7  H47  H  HCR6  0   0.258    2.7104   9.5492  -2.2542
 6O7  H48  H  HCR6  0   0.260    1.1813   7.7634  -2.9801
 6O7  H49  H  HCH1  0   0.198    4.2153   2.8825   1.1493
 6O7  H50  H  HCH1  0   0.216    5.8860   4.3078   0.3040
 6O7  H51  H  HCH3  0   0.249    5.0567   6.2257  -1.0612
 6O7  H52  H  HCH3  0   0.233    6.6867   5.7684  -1.5158
 6O7  H53  H  HCH3  0   0.233    5.3272   5.2953  -2.5421
 6O7  H54  H  HCH1  0   0.215    5.9464   2.8314  -2.3672
 6O7  H55  H  HOH1  0   0.456    7.8950   3.8591  -2.0000
 6O7  H56  H  HCH1  0   0.230    6.4378   1.8509   0.4671
 6O7  H57  H  HCH2  0   0.259    4.3159   0.6123   0.1940
 6O7  H58  H  HCH2  0   0.249    4.1198   1.2590  -1.4415
 6O7  H59  H  HCH1  0   0.179    6.1609  -0.6216   0.3633
 6O7  H60  H  HCH1  0   0.210    7.6889  -1.3595   1.9385
 6O7  H61  H  HCH3  0   0.248    9.4895   0.2103   2.5540
 6O7  H62  H  HCH3  0   0.236   10.0182  -1.4579   2.7451
 6O7  H63  H  HCH3  0   0.229   10.5747  -0.5051   1.3639
 6O7  H64  H  HCH1  0   0.228    8.9144  -3.2890   1.2555
 6O7  H65  H  HOH1  0   0.455   10.6656  -2.4380   0.1205
 6O7  H66  H  HCH1  0   0.230    6.7031  -3.0194   0.4071
 6O7  H67  H  HCH2  0   0.252    6.1724  -1.9298  -1.7156
 6O7  H68  H  HCH2  0   0.247    7.8767  -1.5380  -1.9952
 6O7  H69  H  HCH1  0   0.184    6.0359  -4.9457  -0.3652
 6O7  H70  H  HCH1  0   0.212    6.1261  -6.5662   1.3256
 6O7  H71  H  HCH3  0   0.246    7.9148  -6.2403   3.0188
 6O7  H72  H  HCH3  0   0.232    7.4855  -7.9343   2.8655
 6O7  H73  H  HCH3  0   0.228    8.9793  -7.3382   2.1312
 6O7  H74  H  HCH1  0   0.212    8.2670  -8.1267  -0.1844
 6O7  H75  H  HOH1  0   0.456    7.1900  -9.5054   1.1867
 6O7  H76  H  HCH3  0   0.230    6.2372  -8.3084  -3.2591
 6O7  H77  H  HCH3  0   0.226    7.7643  -8.7916  -2.5309
 6O7  H78  H  HCH3  0   0.241    6.2605  -9.5605  -2.0125
 6O7  H79  H  HOH1  0   0.447    4.6913  -7.1064  -1.7582
 6O7  H80  H  HCH2  0   0.251    6.5614  -5.8640  -2.6165
 6O7  H81  H  HCH2  0   0.241    8.1540  -6.3616  -2.0580

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
 6O7  C40  C36  single    1.525  0.020  1.525
 6O7  C36  O11  single    1.418  0.020  1.418
 6O7  C36  C35  single    1.533  0.020  1.533
 6O7  C36  C37  single    1.533  0.020  1.533
 6O7  O13  C37  single    1.406  0.020  1.406
 6O7  C35  C34  single    1.516  0.020  1.516
 6O7  C37  C38  single    1.536  0.020  1.536
 6O7  C57  C56  single    1.515  0.020  1.515
 6O7  O21  C55  single    1.407  0.020  1.407
 6O7  C34  O10  single    1.382  0.020  1.382
 6O7  C34  O12  single    1.408  0.020  1.408
 6O7  C38  O12  single    1.416  0.020  1.416
 6O7  C38  C39  single    1.515  0.020  1.515
 6O7  O10  C30  single    1.414  0.020  1.414
 6O7  C56  C55  single    1.538  0.020  1.538
 6O7  C56  O20  single    1.414  0.020  1.414
 6O7  O9   C31  single    1.406  0.020  1.406
 6O7  C9   C10  aromatic  1.387  0.020  1.387
 6O7  C9   C8   aromatic  1.390  0.020  1.390
 6O7  C55  C54  single    1.519  0.020  1.519
 6O7  C10  C5   aromatic  1.394  0.020  1.394
 6O7  O1   C13  double    1.203  0.020  1.203
 6O7  O20  C52  single    1.406  0.020  1.406
 6O7  C30  C29  single    1.523  0.020  1.523
 6O7  C30  C31  single    1.526  0.020  1.526
 6O7  C8   C7   aromatic  1.387  0.020  1.387
 6O7  O2   C2   double    1.217  0.020  1.217
 6O7  C29  C28  single    1.518  0.020  1.518
 6O7  C31  C32  single    1.535  0.020  1.535
 6O7  C3   C13  single    1.522  0.020  1.522
 6O7  C3   N    single    1.438  0.020  1.438
 6O7  C3   C4   single    1.537  0.020  1.537
 6O7  C13  O    single    1.321  0.020  1.321
 6O7  C54  O22  single    1.408  0.020  1.408
 6O7  C54  C53  single    1.526  0.020  1.526
 6O7  C5   C4   single    1.504  0.020  1.504
 6O7  C5   C6   aromatic  1.392  0.020  1.392
 6O7  C2   N    single    1.344  0.020  1.344
 6O7  C2   C1   single    1.530  0.020  1.530
 6O7  O7   C28  single    1.382  0.020  1.382
 6O7  O7   C24  single    1.416  0.020  1.416
 6O7  C52  C53  single    1.516  0.020  1.516
 6O7  C52  O19  single    1.382  0.020  1.382
 6O7  O8   C28  single    1.406  0.020  1.406
 6O7  O8   C32  single    1.416  0.020  1.416
 6O7  C7   C6   aromatic  1.390  0.020  1.390
 6O7  C32  C33  single    1.515  0.020  1.515
 6O7  O18  C49  single    1.405  0.020  1.405
 6O7  C1   C    single    1.535  0.020  1.535
 6O7  C1   O3   single    1.392  0.020  1.392
 6O7  O    C14  single    1.430  0.020  1.430
 6O7  C23  C24  single    1.525  0.020  1.525
 6O7  C23  C22  single    1.515  0.020  1.515
 6O7  C25  C24  single    1.519  0.020  1.519
 6O7  C25  O6   single    1.405  0.020  1.405
 6O7  C25  C26  single    1.540  0.020  1.540
 6O7  O4   C22  single    1.386  0.020  1.386
 6O7  O4   C21  single    1.420  0.020  1.420
 6O7  O19  C48  single    1.415  0.020  1.415
 6O7  C    C16  single    1.526  0.020  1.526
 6O7  C    C21  single    1.523  0.020  1.523
 6O7  C48  C49  single    1.520  0.020  1.520
 6O7  C48  C47  single    1.524  0.020  1.524
 6O7  O5   C22  single    1.404  0.020  1.404
 6O7  O5   C26  single    1.417  0.020  1.417
 6O7  C49  C50  single    1.538  0.020  1.538
 6O7  C16  C17  single    1.500  0.020  1.500
 6O7  C21  C20  single    1.520  0.020  1.520
 6O7  C26  C27  single    1.515  0.020  1.515
 6O7  O3   C15  single    1.410  0.020  1.410
 6O7  C50  C51  single    1.514  0.020  1.514
 6O7  C50  O17  single    1.419  0.020  1.419
 6O7  C47  C46  single    1.515  0.020  1.515
 6O7  C17  C18  aromatic  1.361  0.020  1.361
 6O7  C17  C19  aromatic  1.423  0.020  1.423
 6O7  C18  C43  aromatic  1.420  0.020  1.420
 6O7  C46  O17  single    1.398  0.020  1.398
 6O7  C46  O16  single    1.395  0.020  1.395
 6O7  C20  C19  single    1.445  0.020  1.445
 6O7  C20  O14  double    1.235  0.020  1.235
 6O7  C19  C41  aromatic  1.395  0.020  1.395
 6O7  C43  C44  aromatic  1.402  0.020  1.402
 6O7  C43  C42  aromatic  1.418  0.020  1.418
 6O7  C44  C45  aromatic  1.377  0.020  1.377
 6O7  C41  C42  aromatic  1.418  0.020  1.418
 6O7  C41  O15  single    1.331  0.020  1.331
 6O7  C42  C60  aromatic  1.430  0.020  1.430
 6O7  C45  O16  single    1.350  0.020  1.350
 6O7  C45  C58  aromatic  1.414  0.020  1.414
 6O7  C60  C58  aromatic  1.381  0.020  1.381
 6O7  C60  O23  single    1.340  0.020  1.340
 6O7  C58  C59  single    1.501  0.020  1.501
 6O7  C    H1   single    0.970  0.020  1.090
 6O7  N    H2   single    0.860  0.020  1.020
 6O7  O15  H3   single    0.850  0.020  0.980
 6O7  O23  H4   single    0.850  0.020  0.980
 6O7  C59  H5   single    0.970  0.020  1.090
 6O7  C59  H6   single    0.970  0.020  1.090
 6O7  C59  H7   single    0.970  0.020  1.090
 6O7  C46  H8   single    0.970  0.020  1.090
 6O7  C50  H9   single    0.970  0.020  1.090
 6O7  C51  H10  single    0.970  0.020  1.090
 6O7  C51  H11  single    0.970  0.020  1.090
 6O7  C51  H12  single    0.970  0.020  1.090
 6O7  C49  H13  single    0.970  0.020  1.090
 6O7  O18  H14  single    0.850  0.020  0.980
 6O7  C48  H15  single    0.970  0.020  1.090
 6O7  C52  H16  single    0.970  0.020  1.090
 6O7  C56  H17  single    0.970  0.020  1.090
 6O7  C57  H18  single    0.970  0.020  1.090
 6O7  C57  H19  single    0.970  0.020  1.090
 6O7  C57  H20  single    0.970  0.020  1.090
 6O7  C55  H21  single    0.970  0.020  1.090
 6O7  O21  H22  single    0.850  0.020  0.980
 6O7  C54  H23  single    0.970  0.020  1.090
 6O7  O22  H24  single    0.850  0.020  0.980
 6O7  C53  H25  single    0.970  0.020  1.090
 6O7  C53  H26  single    0.970  0.020  1.090
 6O7  C47  H27  single    0.970  0.020  1.090
 6O7  C47  H28  single    0.970  0.020  1.090
 6O7  C44  H29  single    0.930  0.020  1.080
 6O7  C18  H30  single    0.930  0.020  1.080
 6O7  C16  H31  single    0.970  0.020  1.090
 6O7  C16  H32  single    0.970  0.020  1.090
 6O7  C21  H33  single    0.970  0.020  1.090
 6O7  C1   H34  single    0.970  0.020  1.090
 6O7  C15  H35  single    0.970  0.020  1.090
 6O7  C15  H36  single    0.970  0.020  1.090
 6O7  C15  H37  single    0.970  0.020  1.090
 6O7  C3   H38  single    0.970  0.020  1.090
 6O7  C14  H39  single    0.970  0.020  1.090
 6O7  C14  H40  single    0.970  0.020  1.090
 6O7  C14  H41  single    0.970  0.020  1.090
 6O7  C4   H42  single    0.970  0.020  1.090
 6O7  C4   H43  single    0.970  0.020  1.090
 6O7  C10  H44  single    0.930  0.020  1.080
 6O7  C9   H45  single    0.930  0.020  1.080
 6O7  C8   H46  single    0.930  0.020  1.080
 6O7  C7   H47  single    0.930  0.020  1.080
 6O7  C6   H48  single    0.930  0.020  1.080
 6O7  C22  H49  single    0.970  0.020  1.090
 6O7  C26  H50  single    0.970  0.020  1.090
 6O7  C27  H51  single    0.970  0.020  1.090
 6O7  C27  H52  single    0.970  0.020  1.090
 6O7  C27  H53  single    0.970  0.020  1.090
 6O7  C25  H54  single    0.970  0.020  1.090
 6O7  O6   H55  single    0.850  0.020  0.980
 6O7  C24  H56  single    0.970  0.020  1.090
 6O7  C23  H57  single    0.970  0.020  1.090
 6O7  C23  H58  single    0.970  0.020  1.090
 6O7  C28  H59  single    0.970  0.020  1.090
 6O7  C32  H60  single    0.970  0.020  1.090
 6O7  C33  H61  single    0.970  0.020  1.090
 6O7  C33  H62  single    0.970  0.020  1.090
 6O7  C33  H63  single    0.970  0.020  1.090
 6O7  C31  H64  single    0.970  0.020  1.090
 6O7  O9   H65  single    0.850  0.020  0.980
 6O7  C30  H66  single    0.970  0.020  1.090
 6O7  C29  H67  single    0.970  0.020  1.090
 6O7  C29  H68  single    0.970  0.020  1.090
 6O7  C34  H69  single    0.970  0.020  1.090
 6O7  C38  H70  single    0.970  0.020  1.090
 6O7  C39  H71  single    0.970  0.020  1.090
 6O7  C39  H72  single    0.970  0.020  1.090
 6O7  C39  H73  single    0.970  0.020  1.090
 6O7  C37  H74  single    0.970  0.020  1.090
 6O7  O13  H75  single    0.850  0.020  0.980
 6O7  C40  H76  single    0.970  0.020  1.090
 6O7  C40  H77  single    0.970  0.020  1.090
 6O7  C40  H78  single    0.970  0.020  1.090
 6O7  O11  H79  single    0.850  0.020  0.980
 6O7  C35  H80  single    0.970  0.020  1.090
 6O7  C35  H81  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
 6O7  H1   C    C1   107.03  3.000
 6O7  H1   C    C21  107.13  3.000
 6O7  C1   C    C21  108.87  3.000
 6O7  H1   C    C16  108.18  3.000
 6O7  C21  C    C16  110.00  3.000
 6O7  C1   C    C16  115.30  3.000
 6O7  H2   N    C3   118.70  3.000
 6O7  H2   N    C2   119.91  3.000
 6O7  C3   N    C2   121.29  3.000
 6O7  C21  C20  C19  118.63  3.000
 6O7  C19  C20  O14  122.35  3.000
 6O7  C21  C20  O14  118.80  3.000
 6O7  C17  C19  C41  119.83  3.000
 6O7  C41  C19  C20  119.02  3.000
 6O7  C17  C19  C20  121.05  3.000
 6O7  C42  C41  O15  118.24  3.000
 6O7  O15  C41  C19  120.34  3.000
 6O7  C42  C41  C19  121.41  3.000
 6O7  H3   O15  C41  107.67  3.000
 6O7  C43  C42  C60  118.85  3.000
 6O7  C60  C42  C41  123.39  3.000
 6O7  C43  C42  C41  117.76  3.000
 6O7  C58  C60  O23  117.39  3.000
 6O7  O23  C60  C42  121.62  3.000
 6O7  C58  C60  C42  120.99  3.000
 6O7  H4   O23  C60  110.09  3.000
 6O7  C45  C58  C59  119.63  3.000
 6O7  C59  C58  C60  122.02  3.000
 6O7  C45  C58  C60  118.35  3.000
 6O7  H7   C59  H6   107.55  3.000
 6O7  H7   C59  H5   107.52  3.000
 6O7  H6   C59  H5   106.90  3.000
 6O7  H7   C59  C58  111.81  3.000
 6O7  H6   C59  C58  111.32  3.000
 6O7  H5   C59  C58  111.49  3.000
 6O7  C44  C45  O16  124.10  3.000
 6O7  O16  C45  C58  113.60  3.000
 6O7  C44  C45  C58  122.30  3.000
 6O7  C46  O16  C45  120.77  3.000
 6O7  H8   C46  C47  109.99  3.000
 6O7  H8   C46  O17  110.17  3.000
 6O7  C47  C46  O17  110.85  3.000
 6O7  H8   C46  O16  110.35  3.000
 6O7  O17  C46  O16  107.51  3.000
 6O7  C47  C46  O16  107.92  3.000
 6O7  C50  O17  C46  112.85  3.000
 6O7  H9   C50  C49  107.89  3.000
 6O7  H9   C50  C51  109.10  3.000
 6O7  C49  C50  C51  112.67  3.000
 6O7  H9   C50  O17  109.60  3.000
 6O7  C51  C50  O17  107.47  3.000
 6O7  C49  C50  O17  110.07  3.000
 6O7  H12  C51  H11  108.19  3.000
 6O7  H12  C51  H10  108.53  3.000
 6O7  H11  C51  H10  107.30  3.000
 6O7  H12  C51  C50  111.13  3.000
 6O7  H11  C51  C50  110.78  3.000
 6O7  H10  C51  C50  110.78  3.000
 6O7  H13  C49  C48  108.47  3.000
 6O7  H13  C49  O18  111.45  3.000
 6O7  C48  C49  O18  108.38  3.000
 6O7  H13  C49  C50  108.21  3.000
 6O7  C48  C49  C50  109.39  3.000
 6O7  O18  C49  C50  110.88  3.000
 6O7  H14  O18  C49  108.72  3.000
 6O7  H15  C48  C47  109.49  3.000
 6O7  H15  C48  O19  110.55  3.000
 6O7  C47  C48  O19  110.30  3.000
 6O7  H15  C48  C49  107.91  3.000
 6O7  C47  C48  C49  109.97  3.000
 6O7  O19  C48  C49  108.58  3.000
 6O7  C52  O19  C48  115.86  3.000
 6O7  H16  C52  C53  109.40  3.000
 6O7  H16  C52  O20  108.82  3.000
 6O7  C53  C52  O20  110.31  3.000
 6O7  H16  C52  O19  111.17  3.000
 6O7  C53  C52  O19  109.11  3.000
 6O7  O20  C52  O19  108.03  3.000
 6O7  C56  O20  C52  112.85  3.000
 6O7  H17  C56  C55  107.94  3.000
 6O7  H17  C56  C57  108.90  3.000
 6O7  C55  C56  C57  112.66  3.000
 6O7  H17  C56  O20  109.77  3.000
 6O7  C55  C56  O20  109.96  3.000
 6O7  C57  C56  O20  107.59  3.000
 6O7  H20  C57  H19  107.00  3.000
 6O7  H20  C57  H18  108.26  3.000
 6O7  H19  C57  H18  108.41  3.000
 6O7  H20  C57  C56  111.10  3.000
 6O7  H19  C57  C56  110.70  3.000
 6O7  H18  C57  C56  111.22  3.000
 6O7  H21  C55  C54  108.44  3.000
 6O7  H21  C55  O21  111.30  3.000
 6O7  C54  C55  O21  108.20  3.000
 6O7  H21  C55  C56  108.01  3.000
 6O7  C54  C55  C56  109.57  3.000
 6O7  O21  C55  C56  111.28  3.000
 6O7  H22  O21  C55  108.76  3.000
 6O7  H23  C54  C53  108.36  3.000
 6O7  H23  C54  O22  110.61  3.000
 6O7  C53  C54  O22  111.86  3.000
 6O7  H23  C54  C55  107.52  3.000
 6O7  C53  C54  C55  109.95  3.000
 6O7  O22  C54  C55  108.45  3.000
 6O7  H24  O22  C54  108.19  3.000
 6O7  H26  C53  H25  107.88  3.000
 6O7  H26  C53  C54  109.69  3.000
 6O7  H25  C53  C54  109.89  3.000
 6O7  H26  C53  C52  109.29  3.000
 6O7  H25  C53  C52  109.61  3.000
 6O7  C54  C53  C52  110.44  3.000
 6O7  H28  C47  H27  108.10  3.000
 6O7  H28  C47  C48  109.63  3.000
 6O7  H27  C47  C48  110.49  3.000
 6O7  H28  C47  C46  109.29  3.000
 6O7  H27  C47  C46  109.61  3.000
 6O7  C48  C47  C46  109.69  3.000
 6O7  H29  C44  C43  118.19  3.000
 6O7  H29  C44  C45  122.18  3.000
 6O7  C43  C44  C45  119.62  3.000
 6O7  C18  C43  C44  120.29  3.000
 6O7  C44  C43  C42  119.87  3.000
 6O7  C18  C43  C42  119.84  3.000
 6O7  H30  C18  C17  120.09  3.000
 6O7  H30  C18  C43  118.15  3.000
 6O7  C17  C18  C43  121.75  3.000
 6O7  C16  C17  C18  120.73  3.000
 6O7  C18  C17  C19  119.37  3.000
 6O7  C16  C17  C19  119.83  3.000
 6O7  H32  C16  H31  105.23  3.000
 6O7  H32  C16  C17  107.96  3.000
 6O7  H31  C16  C17  110.04  3.000
 6O7  H32  C16  C    107.75  3.000
 6O7  H31  C16  C    111.20  3.000
 6O7  C17  C16  C    114.19  3.000
 6O7  H33  C21  O4   111.21  3.000
 6O7  H33  C21  C20  108.52  3.000
 6O7  O4   C21  C20  104.25  3.000
 6O7  H33  C21  C    110.27  3.000
 6O7  C20  C21  C    113.08  3.000
 6O7  O4   C21  C    109.39  3.000
 6O7  H34  C1   C2   108.04  3.000
 6O7  H34  C1   O3   110.29  3.000
 6O7  C2   C1   O3   111.04  3.000
 6O7  H34  C1   C    107.01  3.000
 6O7  O3   C1   C    109.14  3.000
 6O7  C2   C1   C    111.24  3.000
 6O7  C15  O3   C1   114.62  3.000
 6O7  H37  C15  H36  108.49  3.000
 6O7  H37  C15  H35  108.56  3.000
 6O7  H36  C15  H35  108.48  3.000
 6O7  H37  C15  O3   107.39  3.000
 6O7  H36  C15  O3   112.40  3.000
 6O7  H35  C15  O3   111.41  3.000
 6O7  O2   C2   C1   122.74  3.000
 6O7  C1   C2   N    114.87  3.000
 6O7  O2   C2   N    122.39  3.000
 6O7  H38  C3   C4   108.76  3.000
 6O7  H38  C3   C13  108.78  3.000
 6O7  C4   C3   C13  108.69  3.000
 6O7  H38  C3   N    110.12  3.000
 6O7  C4   C3   N    110.00  3.000
 6O7  C13  C3   N    110.45  3.000
 6O7  O    C13  O1   124.48  3.000
 6O7  O    C13  C3   111.06  3.000
 6O7  O1   C13  C3   124.36  3.000
 6O7  C14  O    C13  117.45  3.000
 6O7  H41  C14  H40  109.35  3.000
 6O7  H41  C14  H39  109.48  3.000
 6O7  H40  C14  H39  109.47  3.000
 6O7  H41  C14  O    111.12  3.000
 6O7  H40  C14  O    111.42  3.000
 6O7  H39  C14  O    105.94  3.000
 6O7  H43  C4   H42  107.15  3.000
 6O7  H43  C4   C5   110.10  3.000
 6O7  H42  C4   C5   110.25  3.000
 6O7  H43  C4   C3   108.18  3.000
 6O7  H42  C4   C3   109.22  3.000
 6O7  C5   C4   C3   111.81  3.000
 6O7  C6   C5   C10  118.71  3.000
 6O7  C6   C5   C4   120.87  3.000
 6O7  C10  C5   C4   120.40  3.000
 6O7  H44  C10  C9   119.60  3.000
 6O7  H44  C10  C5   119.72  3.000
 6O7  C9   C10  C5   120.68  3.000
 6O7  H45  C9   C8   120.05  3.000
 6O7  H45  C9   C10  119.78  3.000
 6O7  C8   C9   C10  120.17  3.000
 6O7  H46  C8   C7   120.23  3.000
 6O7  H46  C8   C9   120.15  3.000
 6O7  C7   C8   C9   119.62  3.000
 6O7  H47  C7   C6   119.73  3.000
 6O7  H47  C7   C8   120.22  3.000
 6O7  C6   C7   C8   120.06  3.000
 6O7  H48  C6   C7   119.47  3.000
 6O7  H48  C6   C5   119.76  3.000
 6O7  C7   C6   C5   120.76  3.000
 6O7  C22  O4   C21  115.93  3.000
 6O7  H49  C22  C23  109.67  3.000
 6O7  H49  C22  O5   109.22  3.000
 6O7  C23  C22  O5   110.59  3.000
 6O7  H49  C22  O4   110.78  3.000
 6O7  O5   C22  O4   107.50  3.000
 6O7  C23  C22  O4   109.05  3.000
 6O7  C26  O5   C22  112.93  3.000
 6O7  H50  C26  C25  107.80  3.000
 6O7  H50  C26  C27  109.02  3.000
 6O7  C25  C26  C27  112.54  3.000
 6O7  H50  C26  O5   109.70  3.000
 6O7  C27  C26  O5   107.51  3.000
 6O7  C25  C26  O5   110.24  3.000
 6O7  H53  C27  H52  108.29  3.000
 6O7  H53  C27  H51  108.42  3.000
 6O7  H52  C27  H51  107.08  3.000
 6O7  H53  C27  C26  111.22  3.000
 6O7  H52  C27  C26  111.00  3.000
 6O7  H51  C27  C26  110.68  3.000
 6O7  H54  C25  C24  108.57  3.000
 6O7  H54  C25  O6   111.37  3.000
 6O7  C24  C25  O6   108.37  3.000
 6O7  H54  C25  C26  108.16  3.000
 6O7  O6   C25  C26  110.99  3.000
 6O7  C24  C25  C26  109.34  3.000
 6O7  H55  O6   C25  108.57  3.000
 6O7  H56  C24  O7   110.35  3.000
 6O7  H56  C24  C23  109.19  3.000
 6O7  O7   C24  C23  110.78  3.000
 6O7  H56  C24  C25  107.84  3.000
 6O7  C23  C24  C25  109.90  3.000
 6O7  O7   C24  C25  108.72  3.000
 6O7  H58  C23  H57  108.05  3.000
 6O7  H58  C23  C24  109.84  3.000
 6O7  H57  C23  C24  110.52  3.000
 6O7  H58  C23  C22  109.50  3.000
 6O7  H57  C23  C22  109.36  3.000
 6O7  C24  C23  C22  109.54  3.000
 6O7  C28  O7   C24  115.20  3.000
 6O7  H59  C28  C29  108.69  3.000
 6O7  H59  C28  O8   108.54  3.000
 6O7  C29  C28  O8   110.78  3.000
 6O7  H59  C28  O7   111.00  3.000
 6O7  O8   C28  O7   108.19  3.000
 6O7  C29  C28  O7   109.64  3.000
 6O7  C32  O8   C28  112.81  3.000
 6O7  H60  C32  C31  107.01  3.000
 6O7  H60  C32  C33  108.32  3.000
 6O7  C31  C32  C33  113.10  3.000
 6O7  H60  C32  O8   109.72  3.000
 6O7  C33  C32  O8   107.96  3.000
 6O7  C31  C32  O8   110.68  3.000
 6O7  H63  C33  H62  108.27  3.000
 6O7  H63  C33  H61  107.81  3.000
 6O7  H62  C33  H61  107.70  3.000
 6O7  H63  C33  C32  111.94  3.000
 6O7  H62  C33  C32  110.24  3.000
 6O7  H61  C33  C32  110.73  3.000
 6O7  H64  C31  C30  108.59  3.000
 6O7  H64  C31  O9   111.51  3.000
 6O7  C30  C31  O9   108.02  3.000
 6O7  H64  C31  C32  107.64  3.000
 6O7  C30  C31  C32  108.59  3.000
 6O7  O9   C31  C32  112.41  3.000
 6O7  H65  O9   C31  108.66  3.000
 6O7  H66  C30  O10  110.05  3.000
 6O7  H66  C30  C29  108.08  3.000
 6O7  O10  C30  C29  109.13  3.000
 6O7  H66  C30  C31  106.84  3.000
 6O7  C29  C30  C31  110.90  3.000
 6O7  O10  C30  C31  111.76  3.000
 6O7  H68  C29  H67  108.26  3.000
 6O7  H68  C29  C30  110.80  3.000
 6O7  H67  C29  C30  109.66  3.000
 6O7  H68  C29  C28  109.94  3.000
 6O7  H67  C29  C28  109.57  3.000
 6O7  C30  C29  C28  108.59  3.000
 6O7  C34  O10  C30  115.98  3.000
 6O7  H69  C34  C35  110.11  3.000
 6O7  H69  C34  O12  108.81  3.000
 6O7  C35  C34  O12  110.14  3.000
 6O7  H69  C34  O10  110.38  3.000
 6O7  O12  C34  O10  108.35  3.000
 6O7  C35  C34  O10  109.02  3.000
 6O7  C38  O12  C34  112.96  3.000
 6O7  H70  C38  C37  108.70  3.000
 6O7  H70  C38  C39  108.80  3.000
 6O7  C37  C38  C39  112.63  3.000
 6O7  H70  C38  O12  109.90  3.000
 6O7  C39  C38  O12  107.45  3.000
 6O7  C37  C38  O12  109.35  3.000
 6O7  H73  C39  H72  108.27  3.000
 6O7  H73  C39  H71  108.25  3.000
 6O7  H72  C39  H71  107.17  3.000
 6O7  H73  C39  C38  111.51  3.000
 6O7  H72  C39  C38  111.00  3.000
 6O7  H71  C39  C38  110.49  3.000
 6O7  H74  C37  C36  106.86  3.000
 6O7  H74  C37  O13  111.08  3.000
 6O7  C36  C37  O13  108.80  3.000
 6O7  H74  C37  C38  107.44  3.000
 6O7  O13  C37  C38  111.31  3.000
 6O7  C36  C37  C38  111.28  3.000
 6O7  H75  O13  C37  108.53  3.000
 6O7  C35  C36  O11  110.21  3.000
 6O7  C35  C36  C40  110.13  3.000
 6O7  O11  C36  C40  110.38  3.000
 6O7  C35  C36  C37  108.40  3.000
 6O7  O11  C36  C37  106.34  3.000
 6O7  C40  C36  C37  111.30  3.000
 6O7  H78  C40  H77  108.28  3.000
 6O7  H78  C40  H76  108.15  3.000
 6O7  H77  C40  H76  107.38  3.000
 6O7  H78  C40  C36  111.26  3.000
 6O7  H77  C40  C36  111.37  3.000
 6O7  H76  C40  C36  110.26  3.000
 6O7  H79  O11  C36  108.16  3.000
 6O7  H81  C35  H80  107.01  3.000
 6O7  H81  C35  C36  109.97  3.000
 6O7  H80  C35  C36  109.32  3.000
 6O7  H81  C35  C34  109.04  3.000
 6O7  H80  C35  C34  110.18  3.000
 6O7  C36  C35  C34  111.23  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
 6O7  CONST_01  C43  C18  C17  C19     0.00   0.0  0
 6O7  CONST_02  C43  C42  C41  C19     0.00   0.0  0
 6O7  CONST_03  C60  C42  C41  C19   180.00   0.0  0
 6O7  CONST_04  C18  C17  C19  C41     0.00   0.0  0
 6O7  CONST_05  C18  C43  C42  C41     0.00   0.0  0
 6O7  CONST_06  C44  C43  C42  C41   180.00   0.0  0
 6O7  CONST_07  C58  C60  C42  C41   180.00   0.0  0
 6O7  CONST_08  C17  C18  C43  C42     0.00   0.0  0
 6O7  CONST_09  C45  C44  C43  C42     0.00   0.0  0
 6O7  CONST_10  C17  C19  C41  C42     0.00   0.0  0
 6O7  CONST_11  C45  C58  C60  C42     0.00   0.0  0
 6O7  CONST_12  C18  C43  C42  C60   180.00   0.0  0
 6O7  CONST_13  C44  C43  C42  C60     0.00   0.0  0
 6O7  CONST_14  C44  C45  C58  C60     0.00   0.0  0
 6O7  CONST_15  C43  C44  C45  C58     0.00   0.0  0
 6O7  CONST_16  C43  C42  C60  C58     0.00   0.0  0
 6O7  CONST_17  C18  C43  C44  C45   180.00   0.0  0
 6O7  CONST_18  C17  C18  C43  C44   180.00   0.0  0
 6O7  CONST_19  C8   C9   C10  C5      0.00   0.0  0
 6O7  CONST_20  C8   C7   C6   C5      0.00   0.0  0
 6O7  CONST_21  C7   C8   C9   C10     0.00   0.0  0
 6O7  CONST_22  C7   C6   C5   C10     0.00   0.0  0
 6O7  CONST_23  C6   C5   C10  C9      0.00   0.0  0
 6O7  CONST_24  C6   C7   C8   C9      0.00   0.0  0
 6O7  CONST_25  O15  C41  C19  C20     0.00   0.0  0
 6O7  CONST_26  O23  C60  C42  C41     0.00   0.0  0
 6O7  CONST_27  C17  C19  C41  O15   180.00   0.0  0
 6O7  CONST_28  C43  C42  C41  O15   180.00   0.0  0
 6O7  CONST_29  C60  C42  C41  O15     0.00   0.0  0
 6O7  CONST_30  C59  C58  C60  C42   180.00   0.0  0
 6O7  CONST_31  O16  C45  C58  C60   180.00   0.0  0
 6O7  CONST_32  C43  C42  C60  O23   180.00   0.0  0
 6O7  CONST_33  C45  C58  C60  O23   180.00   0.0  0
 6O7  CONST_34  C44  C45  C58  C59   180.00   0.0  0
 6O7  CONST_35  C43  C44  C45  O16   180.00   0.0  0
 6O7  CONST_36  C9   C10  C5   C4    180.00   0.0  0
 6O7  CONST_37  C7   C6   C5   C4    180.00   0.0  0
 6O7  CONST_38  H30  C18  C17  C19   180.00   0.0  0
 6O7  CONST_39  H29  C44  C43  C42   180.00   0.0  0
 6O7  CONST_40  H45  C9   C10  C5    180.00   0.0  0
 6O7  CONST_41  H47  C7   C6   C5    180.00   0.0  0
 6O7  CONST_42  H46  C8   C9   C10   180.00   0.0  0
 6O7  CONST_43  H48  C6   C5   C10   180.00   0.0  0
 6O7  CONST_44  H44  C10  C9   C8    180.00   0.0  0
 6O7  CONST_45  C3   N    C2   C1    180.00   0.0  0
 6O7  CONST_46  C3   N    C2   O2      0.00   0.0  0
 6O7  CONST_47  H2   N    C2   C1      0.00   0.0  0
 6O7  Var_01    C18  C17  C16  C     154.83  30.0  1
 6O7  Var_02    C21  C20  C19  C41   174.77  30.0  1
 6O7  Var_03    C44  C45  O16  C46     6.88  30.0  2
 6O7  Var_04    C10  C5   C4   C3    -73.79  30.0  3
 6O7  Var_05    H5   C59  C58  C60   120.65  30.0  2
 6O7  Var_06    H35  C15  O3   C1    -54.90  30.0  3
 6O7  Var_07    H39  C14  O    C13  -177.99  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
 6O7  chir_01  C    C1   C16  C21  positiv
 6O7  chir_02  C46  C47  O17  O16  negativ
 6O7  chir_03  C50  O17  C51  C49  positiv
 6O7  chir_04  C49  O18  C48  C50  negativ
 6O7  chir_05  C48  O19  C49  C47  negativ
 6O7  chir_06  C52  O20  O19  C53  negativ
 6O7  chir_07  C56  O20  C57  C55  positiv
 6O7  chir_08  C55  O21  C56  C54  positiv
 6O7  chir_09  C54  O22  C55  C53  negativ
 6O7  chir_10  C21  O4   C    C20  negativ
 6O7  chir_11  C1   O3   C    C2   negativ
 6O7  chir_12  C3   N    C4   C13  negativ
 6O7  chir_13  C22  C23  O4   O5   positiv
 6O7  chir_14  C26  O5   C27  C25  positiv
 6O7  chir_15  C25  O6   C26  C24  positiv
 6O7  chir_16  C24  O7   C23  C25  positiv
 6O7  chir_17  C28  O7   O8   C29  positiv
 6O7  chir_18  C32  O8   C33  C31  positiv
 6O7  chir_19  C31  O9   C32  C30  negativ
 6O7  chir_20  C30  O10  C29  C31  positiv
 6O7  chir_21  C34  O12  O10  C35  negativ
 6O7  chir_22  C38  O12  C37  C39  negativ
 6O7  chir_23  C37  O13  C38  C36  positiv
 6O7  chir_24  C36  C40  C35  C37  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
 6O7  plan-1  C20  0.020
 6O7  plan-1  C19  0.020
 6O7  plan-1  C41  0.020
 6O7  plan-1  O15  0.020
 6O7  plan-1  C42  0.020
 6O7  plan-1  C60  0.020
 6O7  plan-1  O23  0.020
 6O7  plan-1  C58  0.020
 6O7  plan-1  C59  0.020
 6O7  plan-1  C45  0.020
 6O7  plan-1  O16  0.020
 6O7  plan-1  C44  0.020
 6O7  plan-1  C43  0.020
 6O7  plan-1  C18  0.020
 6O7  plan-1  C17  0.020
 6O7  plan-1  C16  0.020
 6O7  plan-1  H29  0.020
 6O7  plan-1  H30  0.020
 6O7  plan-2  C4   0.020
 6O7  plan-2  C5   0.020
 6O7  plan-2  C10  0.020
 6O7  plan-2  C9   0.020
 6O7  plan-2  C8   0.020
 6O7  plan-2  C7   0.020
 6O7  plan-2  C6   0.020
 6O7  plan-2  H44  0.020
 6O7  plan-2  H45  0.020
 6O7  plan-2  H46  0.020
 6O7  plan-2  H47  0.020
 6O7  plan-2  H48  0.020
 6O7  plan-3  O14  0.020
 6O7  plan-3  C20  0.020
 6O7  plan-3  C19  0.020
 6O7  plan-3  C21  0.020
 6O7  plan-4  N    0.020
 6O7  plan-4  C1   0.020
 6O7  plan-4  C2   0.020
 6O7  plan-4  O2   0.020
 6O7  plan-4  C3   0.020
 6O7  plan-4  H2   0.020
 6O7  plan-5  C3   0.020
 6O7  plan-5  C13  0.020
 6O7  plan-5  O1   0.020
 6O7  plan-5  O    0.020

