# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 15 09:58:39 2022
#   Inital geometry file: a 369 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-(1H-indol-3-yl)propanoate (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](Cc9c[nH]c%10ccccc9%10)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
 6O6  6O6  '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-(1H-indol-3-yl)propanoate (non-preferred name)'  ligand  169  87  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6O6
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
 6O6  C    C  CH1   0  -0.349   1.6707   99.1008  88.2937
 6O6  N1   N  NR15  0  -0.691   4.0878   96.5281  85.1642
 6O6  C1   C  CH1   0  -0.046   0.2496   99.2178  87.7290
 6O6  N    N  NH1   0  -0.604  -0.1598   97.6106  85.9472
 6O6  C2   C  C     0   0.516   0.2683   98.8446  86.2457
 6O6  C3   C  CH1   0  -0.258  -0.1953   97.0771  84.6127
 6O6  C4   C  CH2   0  -0.515   0.5292   95.7348  84.5253
 6O6  C17  C  CR6   0   0.137   3.4718   97.5102  89.0858
 6O6  C18  C  CR16  0  -0.451   4.1811   96.3620  88.9284
 6O6  C6   C  CR15  0  -0.082   2.8178   96.8971  84.8153
 6O6  C5   C  CR5   0   0.017   1.9829   95.8149  84.8640
 6O6  C7   C  CR56  0   0.351   4.1106   95.1963  85.4502
 6O6  C8   C  CR56  0   0.026   2.7964   94.7086  85.2743
 6O6  C9   C  CR16  0  -0.370   2.5355   93.3536  85.5129
 6O6  C10  C  CR16  0  -0.267   3.5724   92.5327  85.9118
 6O6  C11  C  CR16  0  -0.289   4.8732   93.0385  86.0747
 6O6  C12  C  CR16  0  -0.298   5.1604   94.3712  85.8505
 6O6  C13  C  C     0   0.630  -1.6208   96.9718  84.0763
 6O6  C16  C  CH2   0  -0.532   2.1095   97.6489  88.4691
 6O6  C15  C  CH3   0  -0.417  -1.9750   98.8049  88.3933
 6O6  O2   O  O     0  -0.482   0.6876   99.6431  85.4207
 6O6  O1   O  O     0  -0.436  -1.9663   96.1688  83.2482
 6O6  O    O  O2    0  -0.442  -2.4159   97.8934  84.5877
 6O6  O3   O  O2    0  -0.489  -0.6161   98.4305  88.4943
 6O6  C21  C  CH1   0  -0.025   1.8047   99.7985  89.6468
 6O6  O4   O  O2    0  -0.503   1.3623  101.1251  89.5687
 6O6  C22  C  CH1   0   0.321   0.7277  101.6240  90.6955
 6O6  C23  C  CH2   0  -0.521   0.7665  103.1377  90.6656
 6O6  C24  C  CH1   0   0.014  -0.0227  103.6887  91.8480
 6O6  O7   O  O2    0  -0.502  -0.1203  105.0999  91.7697
 6O6  C28  C  CH1   0   0.315   0.8981  105.8015  92.3862
 6O6  C29  C  CH2   0  -0.519   0.9443  107.2135  91.8273
 6O6  C30  C  CH1   0   0.027   1.9959  108.0123  92.5908
 6O6  O10  O  O2    0  -0.503   2.0268  109.3659  92.1760
 6O6  C34  C  CH1   0   0.309   2.8303  109.6388  91.0848
 6O6  C35  C  CH2   0  -0.488   2.4233  110.9766  90.4964
 6O6  C36  C  CT    0   0.158   3.3607  111.4216  89.3659
 6O6  C40  C  CH3   0  -0.660   3.0414  112.8578  88.9751
 6O6  O11  O  OH1   0  -0.672   3.1570  110.6498  88.1947
 6O6  C37  C  CH1   0   0.062   4.8123  111.3085  89.8679
 6O6  O13  O  OH1   0  -0.666   5.6807  111.5748  88.7952
 6O6  C38  C  CH1   0  -0.000   5.0893  109.9286  90.4860
 6O6  C39  C  CH3   0  -0.695   6.4830  109.8241  91.0719
 6O6  O12  O  O2    0  -0.493   4.1649  109.6878  91.5305
 6O6  O9   O  OH1   0  -0.668   0.5529  108.6762  94.3563
 6O6  C31  C  CH1   0   0.012   1.7342  107.9621  94.0894
 6O6  C32  C  CH1   0   0.013   1.6419  106.4889  94.5123
 6O6  C33  C  CH3   0  -0.698   1.3275  106.3115  95.9833
 6O6  O8   O  O2    0  -0.491   0.6405  105.8208  93.7688
 6O6  C25  C  CH1   0   0.035  -1.4279  103.1045  91.8678
 6O6  O6   O  OH1   0  -0.664  -2.0623  103.5264  93.0494
 6O6  C26  C  CH1   0   0.006  -1.3456  101.5695  91.8031
 6O6  C27  C  CH3   0  -0.696  -2.7087  100.9152  91.7118
 6O6  O5   O  O2    0  -0.489  -0.6019  101.1710  90.6672
 6O6  C20  C  C     0   0.394   3.2586   99.7720  90.0976
 6O6  O14  O  O     0  -0.471   3.7246  100.7519  90.6822
 6O6  C19  C  CR6   0  -0.230   4.0238   98.5717  89.8551
 6O6  C43  C  CR66  0   0.184   5.4541   96.1898  89.5300
 6O6  C42  C  CR66  0  -0.151   6.0547   97.2504  90.2580
 6O6  C41  C  CR6   0   0.399   5.3160   98.4597  90.4029
 6O6  O15  O  OH1   0  -0.590   5.8416   99.4665  91.0693
 6O6  C44  C  CR16  0  -0.499   6.1074   94.9563  89.4045
 6O6  C45  C  CR6   0   0.393   7.3456   94.7694  89.9725
 6O6  C58  C  CR6   0  -0.159   7.9981   95.8072  90.6746
 6O6  C59  C  CH3   0  -0.782   9.3669   95.6182  91.2694
 6O6  C60  C  CR6   0   0.353   7.3517   97.0240  90.8095
 6O6  O23  O  OH1   0  -0.593   7.9360   98.0317  91.4697
 6O6  O16  O  O2    0  -0.491   8.0349   93.6106  89.8996
 6O6  C46  C  CH1   0   0.286   7.4806   92.5049  89.2534
 6O6  C47  C  CH2   0  -0.510   8.5732   91.4787  89.0439
 6O6  C48  C  CH1   0   0.010   7.9690   90.2121  88.4467
 6O6  C49  C  CH1   0   0.040   6.8103   89.7251  89.3056
 6O6  O18  O  OH1   0  -0.663   6.1972   88.6439  88.6517
 6O6  C50  C  CH1   0  -0.004   5.8127   90.8776  89.5163
 6O6  C51  C  CH3   0  -0.694   4.6733   90.5081  90.4429
 6O6  O17  O  O2    0  -0.492   6.4765   91.9960  90.0815
 6O6  O19  O  O2    0  -0.502   8.9527   89.1963  88.3761
 6O6  C52  C  CH1   0   0.311   9.6369   89.1096  87.1787
 6O6  C53  C  CH2   0  -0.528  10.9659   88.4141  87.4006
 6O6  C54  C  CH1   0   0.011  11.6676   88.2305  86.0601
 6O6  O22  O  OH1   0  -0.670  12.8468   87.4631  86.1649
 6O6  C55  C  CH1   0   0.055  10.7457   87.5183  85.0785
 6O6  O21  O  OH1   0  -0.672  11.2984   87.4676  83.7871
 6O6  C56  C  CH1   0   0.015   9.4092   88.2608  84.9903
 6O6  O20  O  O2    0  -0.492   8.8431   88.3704  86.2819
 6O6  C57  C  CH3   0  -0.679   8.4010   87.5597  84.1035
 6O6  H1   H  HCH1  0   0.283   2.3421   99.5975  87.5838
 6O6  H3   H  HCH1  0   0.268  -0.0476  100.2736  87.7617
 6O6  H4   H  HNH1  0   0.409  -0.4702   97.0134  86.7002
 6O6  H5   H  HCH1  0   0.306   0.3054   97.7978  83.9572
 6O6  H6   H  HCH2  0   0.265   0.4017   95.3368  83.5167
 6O6  H7   H  HCH2  0   0.250   0.0365   95.0201  85.1928
 6O6  H8   H  HCR6  0   0.243   3.7755   95.5476  88.3398
 6O6  H9   H  HCR5  0   0.277   2.6076   97.9249  84.5633
 6O6  H10  H  HCR6  0   0.240   1.5367   92.9531  85.3868
 6O6  H11  H  HCR6  0   0.243   3.3865   91.4831  86.1006
 6O6  H12  H  HCR6  0   0.253   5.6671   92.3693  86.3822
 6O6  H13  H  HCH3  0   0.253  -4.2413   98.7483  84.6553
 6O6  H14  H  HCH3  0   0.242  -3.8055   98.1333  83.0466
 6O6  H15  H  HCH3  0   0.241  -4.2875   97.0030  84.3304
 6O6  H16  H  HCR6  0   0.256   6.1621   94.7595  85.9856
 6O6  H17  H  HCH2  0   0.271   1.3874   97.1303  89.1064
 6O6  H18  H  HCH2  0   0.288   2.1061   97.1255  87.5110
 6O6  H19  H  HCH3  0   0.239  -2.5400   98.1688  89.0726
 6O6  H20  H  HCH3  0   0.223  -2.1245   99.8481  88.6848
 6O6  H21  H  HCH3  0   0.214  -2.3691   98.6664  87.3819
 6O6  H22  H  HCH1  0   0.274   1.2287   99.2242  90.3885
 6O6  H23  H  HCH1  0   0.198   1.2103  101.2597  91.6186
 6O6  H24  H  HCH2  0   0.257   1.8034  103.4794  90.7086
 6O6  H25  H  HCH2  0   0.245   0.3296  103.4944  89.7281
 6O6  H26  H  HCH1  0   0.228   0.4758  103.3903  92.7813
 6O6  H27  H  HCH1  0   0.182   1.8772  105.3160  92.2130
 6O6  H28  H  HCH2  0   0.251   1.1982  107.1695  90.7652
 6O6  H29  H  HCH2  0   0.245  -0.0384  107.6828  91.9186
 6O6  H30  H  HCH1  0   0.234   2.9764  107.5450  92.4288
 6O6  H31  H  HCH1  0   0.177   2.7373  108.8398  90.3258
 6O6  H32  H  HCH2  0   0.238   2.4383  111.7214  91.2981
 6O6  H33  H  HCH2  0   0.252   1.3994  110.9256  90.1174
 6O6  H34  H  HCH3  0   0.226   3.2018  113.5281  89.8197
 6O6  H35  H  HCH3  0   0.238   3.6664  113.1960  88.1492
 6O6  H36  H  HCH3  0   0.233   1.9970  112.9486  88.6712
 6O6  H37  H  HOH1  0   0.442   3.3670  109.7243  88.3532
 6O6  H38  H  HCH1  0   0.210   4.9329  112.0499  90.6725
 6O6  H39  H  HOH1  0   0.454   6.5292  111.8554  89.1492
 6O6  H40  H  HCH1  0   0.205   4.9833  109.1539  89.7075
 6O6  H41  H  HCH3  0   0.245   6.6327  108.8505  91.5390
 6O6  H42  H  HCH3  0   0.233   7.2403  109.9298  90.2962
 6O6  H43  H  HCH3  0   0.230   6.6536  110.5964  91.8244
 6O6  H44  H  HOH1  0   0.455   0.4983  108.8452  95.3012
 6O6  H45  H  HCH1  0   0.227   2.5963  108.4043  94.6090
 6O6  H46  H  HCH1  0   0.210   2.6252  106.0348  94.3078
 6O6  H47  H  HCH3  0   0.235   2.0706  106.8261  96.5929
 6O6  H48  H  HCH3  0   0.229   0.3432  106.7073  96.2370
 6O6  H49  H  HCH3  0   0.246   1.3454  105.2574  96.2591
 6O6  H50  H  HCH1  0   0.214  -1.9644  103.4568  90.9731
 6O6  H51  H  HOH1  0   0.455  -3.0138  103.4447  92.9382
 6O6  H52  H  HCH1  0   0.212  -0.8390  101.2225  92.7186
 6O6  H53  H  HCH3  0   0.236  -3.3030  101.1238  92.6007
 6O6  H54  H  HCH3  0   0.230  -3.2589  101.2733  90.8397
 6O6  H55  H  HCH3  0   0.246  -2.6100   99.8324  91.6345
 6O6  H56  H  HOH1  0   0.481   5.1739  100.2040  91.0636
 6O6  H57  H  HCR6  0   0.283   5.5952   94.1716  88.8669
 6O6  H58  H  HCH3  0   0.256  10.0917   96.3226  90.8519
 6O6  H59  H  HCH3  0   0.256   9.3632   95.7522  92.3547
 6O6  H60  H  HCH3  0   0.279   9.7589   94.6240  91.0814
 6O6  H61  H  HOH1  0   0.487   8.8012   97.7668  91.8039
 6O6  H62  H  HCH1  0   0.215   7.0596   92.8005  88.2783
 6O6  H63  H  HCH2  0   0.251   9.0429   91.2449  90.0036
 6O6  H64  H  HCH2  0   0.262   9.3405   91.8822  88.3783
 6O6  H65  H  HCH1  0   0.236   7.5744   90.4359  87.4449
 6O6  H66  H  HCH1  0   0.216   7.2059   89.4315  90.2902
 6O6  H67  H  HOH1  0   0.456   5.6963   88.1339  89.2946
 6O6  H68  H  HCH1  0   0.223   5.3977   91.1514  88.5325
 6O6  H69  H  HCH3  0   0.248   4.0001   91.3541  90.5811
 6O6  H70  H  HCH3  0   0.235   4.0842   89.6927  90.0251
 6O6  H71  H  HCH3  0   0.232   5.0429   90.1976  91.4217
 6O6  H72  H  HCH1  0   0.185   9.8177   90.1142  86.7525
 6O6  H73  H  HCH2  0   0.239  10.7958   87.4404  87.8705
 6O6  H74  H  HCH2  0   0.250  11.5883   89.0098  88.0736
 6O6  H75  H  HCH1  0   0.207  11.8908   89.2247  85.6422
 6O6  H76  H  HOH1  0   0.454  13.5254   87.9967  86.5899
 6O6  H77  H  HCH1  0   0.198  10.5470   86.5051  85.4673
 6O6  H78  H  HOH1  0   0.448  12.1758   87.0765  83.8552
 6O6  H79  H  HCH1  0   0.209   9.6043   89.2673  84.5839
 6O6  H80  H  HCH3  0   0.238   7.4590   88.1084  84.0886
 6O6  H81  H  HCH3  0   0.237   8.7644   87.4976  83.0797
 6O6  H82  H  HCH3  0   0.225   8.2037   86.5463  84.4572
 6O6  H2   H  HNR5  0   0.405   4.8736   97.1541  85.2195
 6O6  C14  C  CH3   0  -0.424  -3.7645   97.9347  84.1172

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
 6O6  C57  C56  single    1.515  0.020  1.515
 6O6  O1   C13  double    1.204  0.020  1.204
 6O6  O21  C55  single    1.406  0.020  1.406
 6O6  C56  C55  single    1.531  0.020  1.531
 6O6  C56  O20  single    1.415  0.020  1.415
 6O6  C55  C54  single    1.523  0.020  1.523
 6O6  C13  C3   single    1.527  0.020  1.527
 6O6  C13  O    single    1.320  0.020  1.320
 6O6  C6   N1   aromatic  1.368  0.020  1.368
 6O6  C6   C5   aromatic  1.368  0.020  1.368
 6O6  N1   C7   aromatic  1.362  0.020  1.362
 6O6  C4   C5   single    1.495  0.020  1.495
 6O6  C4   C3   single    1.528  0.020  1.528
 6O6  C5   C8   aromatic  1.433  0.020  1.433
 6O6  C3   N    single    1.438  0.020  1.438
 6O6  O20  C52  single    1.407  0.020  1.407
 6O6  C7   C8   aromatic  1.413  0.020  1.413
 6O6  C7   C12  aromatic  1.394  0.020  1.394
 6O6  C8   C9   aromatic  1.400  0.020  1.400
 6O6  O    C14  single    1.429  0.020  1.429
 6O6  C12  C11  aromatic  1.382  0.020  1.382
 6O6  O2   C2   double    1.222  0.020  1.222
 6O6  C9   C10  aromatic  1.381  0.020  1.381
 6O6  C54  O22  single    1.411  0.020  1.411
 6O6  C54  C53  single    1.524  0.020  1.524
 6O6  C11  C10  aromatic  1.405  0.020  1.405
 6O6  N    C2   single    1.340  0.020  1.340
 6O6  O18  C49  single    1.404  0.020  1.404
 6O6  C52  C53  single    1.516  0.020  1.516
 6O6  C52  O19  single    1.382  0.020  1.382
 6O6  C2   C1   single    1.530  0.020  1.530
 6O6  O19  C48  single    1.416  0.020  1.416
 6O6  C48  C49  single    1.522  0.020  1.522
 6O6  C48  C47  single    1.525  0.020  1.525
 6O6  C50  C49  single    1.539  0.020  1.539
 6O6  C50  C51  single    1.514  0.020  1.514
 6O6  C50  O17  single    1.418  0.020  1.418
 6O6  C40  C36  single    1.522  0.020  1.522
 6O6  C1   C    single    1.534  0.020  1.534
 6O6  C1   O3   single    1.398  0.020  1.398
 6O6  C    C16  single    1.527  0.020  1.527
 6O6  C    C21  single    1.528  0.020  1.528
 6O6  C16  C17  single    1.502  0.020  1.502
 6O6  C47  C46  single    1.513  0.020  1.513
 6O6  O17  C46  single    1.397  0.020  1.397
 6O6  C46  O16  single    1.396  0.020  1.396
 6O6  O11  C36  single    1.417  0.020  1.417
 6O6  C18  C17  aromatic  1.359  0.020  1.359
 6O6  C18  C43  aromatic  1.418  0.020  1.418
 6O6  O3   C15  single    1.413  0.020  1.413
 6O6  C36  C35  single    1.535  0.020  1.535
 6O6  C36  C37  single    1.540  0.020  1.540
 6O6  C17  C19  aromatic  1.422  0.020  1.422
 6O6  C35  C34  single    1.517  0.020  1.517
 6O6  C44  C43  aromatic  1.401  0.020  1.401
 6O6  C44  C45  aromatic  1.375  0.020  1.375
 6O6  O4   C21  single    1.401  0.020  1.401
 6O6  O4   C22  single    1.386  0.020  1.386
 6O6  C21  C20  single    1.522  0.020  1.522
 6O6  C43  C42  aromatic  1.420  0.020  1.420
 6O6  O16  C45  single    1.350  0.020  1.350
 6O6  C45  C58  aromatic  1.413  0.020  1.413
 6O6  O13  C37  single    1.406  0.020  1.406
 6O6  C19  C20  single    1.444  0.020  1.444
 6O6  C19  C41  aromatic  1.408  0.020  1.408
 6O6  C23  C22  single    1.515  0.020  1.515
 6O6  C23  C24  single    1.525  0.020  1.525
 6O6  C37  C38  single    1.537  0.020  1.537
 6O6  C20  O14  double    1.233  0.020  1.233
 6O6  C22  O5   single    1.405  0.020  1.405
 6O6  C42  C41  aromatic  1.424  0.020  1.424
 6O6  C42  C60  aromatic  1.428  0.020  1.428
 6O6  C34  O10  single    1.382  0.020  1.382
 6O6  C34  O12  single    1.408  0.020  1.408
 6O6  O5   C26  single    1.415  0.020  1.415
 6O6  O7   C24  single    1.417  0.020  1.417
 6O6  O7   C28  single    1.382  0.020  1.382
 6O6  C29  C28  single    1.519  0.020  1.519
 6O6  C29  C30  single    1.525  0.020  1.525
 6O6  C41  O15  single    1.317  0.020  1.317
 6O6  O10  C30  single    1.416  0.020  1.416
 6O6  C58  C60  aromatic  1.384  0.020  1.384
 6O6  C58  C59  single    1.504  0.020  1.504
 6O6  C24  C25  single    1.522  0.020  1.522
 6O6  C60  O23  single    1.339  0.020  1.339
 6O6  C25  C26  single    1.539  0.020  1.539
 6O6  C25  O6   single    1.406  0.020  1.406
 6O6  C38  O12  single    1.415  0.020  1.415
 6O6  C38  C39  single    1.515  0.020  1.515
 6O6  C28  O8   single    1.407  0.020  1.407
 6O6  O9   C31  single    1.406  0.020  1.406
 6O6  C30  C31  single    1.522  0.020  1.522
 6O6  C26  C27  single    1.515  0.020  1.515
 6O6  O8   C32  single    1.415  0.020  1.415
 6O6  C31  C32  single    1.536  0.020  1.536
 6O6  C32  C33  single    1.515  0.020  1.515
 6O6  C    H1   single    0.970  0.020  1.090
 6O6  N1   H2   single    0.860  0.020  1.020
 6O6  C1   H3   single    0.970  0.020  1.090
 6O6  N    H4   single    0.860  0.020  1.020
 6O6  C3   H5   single    0.970  0.020  1.090
 6O6  C4   H6   single    0.970  0.020  1.090
 6O6  C4   H7   single    0.970  0.020  1.090
 6O6  C18  H8   single    0.930  0.020  1.080
 6O6  C6   H9   single    0.930  0.020  1.080
 6O6  C9   H10  single    0.930  0.020  1.080
 6O6  C10  H11  single    0.930  0.020  1.080
 6O6  C11  H12  single    0.930  0.020  1.080
 6O6  C14  H13  single    0.970  0.020  1.090
 6O6  C14  H14  single    0.970  0.020  1.090
 6O6  C14  H15  single    0.970  0.020  1.090
 6O6  C12  H16  single    0.930  0.020  1.080
 6O6  C16  H17  single    0.970  0.020  1.090
 6O6  C16  H18  single    0.970  0.020  1.090
 6O6  C15  H19  single    0.970  0.020  1.090
 6O6  C15  H20  single    0.970  0.020  1.090
 6O6  C15  H21  single    0.970  0.020  1.090
 6O6  C21  H22  single    0.970  0.020  1.090
 6O6  C22  H23  single    0.970  0.020  1.090
 6O6  C23  H24  single    0.970  0.020  1.090
 6O6  C23  H25  single    0.970  0.020  1.090
 6O6  C24  H26  single    0.970  0.020  1.090
 6O6  C28  H27  single    0.970  0.020  1.090
 6O6  C29  H28  single    0.970  0.020  1.090
 6O6  C29  H29  single    0.970  0.020  1.090
 6O6  C30  H30  single    0.970  0.020  1.090
 6O6  C34  H31  single    0.970  0.020  1.090
 6O6  C35  H32  single    0.970  0.020  1.090
 6O6  C35  H33  single    0.970  0.020  1.090
 6O6  C40  H34  single    0.970  0.020  1.090
 6O6  C40  H35  single    0.970  0.020  1.090
 6O6  C40  H36  single    0.970  0.020  1.090
 6O6  O11  H37  single    0.850  0.020  0.980
 6O6  C37  H38  single    0.970  0.020  1.090
 6O6  O13  H39  single    0.850  0.020  0.980
 6O6  C38  H40  single    0.970  0.020  1.090
 6O6  C39  H41  single    0.970  0.020  1.090
 6O6  C39  H42  single    0.970  0.020  1.090
 6O6  C39  H43  single    0.970  0.020  1.090
 6O6  O9   H44  single    0.850  0.020  0.980
 6O6  C31  H45  single    0.970  0.020  1.090
 6O6  C32  H46  single    0.970  0.020  1.090
 6O6  C33  H47  single    0.970  0.020  1.090
 6O6  C33  H48  single    0.970  0.020  1.090
 6O6  C33  H49  single    0.970  0.020  1.090
 6O6  C25  H50  single    0.970  0.020  1.090
 6O6  O6   H51  single    0.850  0.020  0.980
 6O6  C26  H52  single    0.970  0.020  1.090
 6O6  C27  H53  single    0.970  0.020  1.090
 6O6  C27  H54  single    0.970  0.020  1.090
 6O6  C27  H55  single    0.970  0.020  1.090
 6O6  O15  H56  single    0.850  0.020  0.980
 6O6  C44  H57  single    0.930  0.020  1.080
 6O6  C59  H58  single    0.970  0.020  1.090
 6O6  C59  H59  single    0.970  0.020  1.090
 6O6  C59  H60  single    0.970  0.020  1.090
 6O6  O23  H61  single    0.850  0.020  0.980
 6O6  C46  H62  single    0.970  0.020  1.090
 6O6  C47  H63  single    0.970  0.020  1.090
 6O6  C47  H64  single    0.970  0.020  1.090
 6O6  C48  H65  single    0.970  0.020  1.090
 6O6  C49  H66  single    0.970  0.020  1.090
 6O6  O18  H67  single    0.850  0.020  0.980
 6O6  C50  H68  single    0.970  0.020  1.090
 6O6  C51  H69  single    0.970  0.020  1.090
 6O6  C51  H70  single    0.970  0.020  1.090
 6O6  C51  H71  single    0.970  0.020  1.090
 6O6  C52  H72  single    0.970  0.020  1.090
 6O6  C53  H73  single    0.970  0.020  1.090
 6O6  C53  H74  single    0.970  0.020  1.090
 6O6  C54  H75  single    0.970  0.020  1.090
 6O6  O22  H76  single    0.850  0.020  0.980
 6O6  C55  H77  single    0.970  0.020  1.090
 6O6  O21  H78  single    0.850  0.020  0.980
 6O6  C56  H79  single    0.970  0.020  1.090
 6O6  C57  H80  single    0.970  0.020  1.090
 6O6  C57  H81  single    0.970  0.020  1.090
 6O6  C57  H82  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
 6O6  H1   C    C21  108.23  3.000
 6O6  H1   C    C16  109.23  3.000
 6O6  C21  C    C16  107.89  3.000
 6O6  H1   C    C1   107.13  3.000
 6O6  C21  C    C1   111.86  3.000
 6O6  C16  C    C1   112.41  3.000
 6O6  H2   N1   C7   125.70  3.000
 6O6  H2   N1   C6   124.84  3.000
 6O6  C7   N1   C6   109.44  3.000
 6O6  H3   C1   O3   110.96  3.000
 6O6  H3   C1   C2   105.48  3.000
 6O6  O3   C1   C2   113.64  3.000
 6O6  H3   C1   C    108.27  3.000
 6O6  O3   C1   C    109.22  3.000
 6O6  C2   C1   C    109.09  3.000
 6O6  H4   N    C3   117.71  3.000
 6O6  H4   N    C2   118.47  3.000
 6O6  C3   N    C2   123.81  3.000
 6O6  O2   C2   N    124.12  3.000
 6O6  N    C2   C1   115.90  3.000
 6O6  O2   C2   C1   119.96  3.000
 6O6  H5   C3   C13  105.18  3.000
 6O6  H5   C3   C4   109.10  3.000
 6O6  C13  C3   C4   111.23  3.000
 6O6  H5   C3   N    107.46  3.000
 6O6  C4   C3   N    111.56  3.000
 6O6  C13  C3   N    112.01  3.000
 6O6  H7   C4   H6   105.83  3.000
 6O6  H7   C4   C5   109.54  3.000
 6O6  H6   C4   C5   110.02  3.000
 6O6  H7   C4   C3   108.98  3.000
 6O6  H6   C4   C3   108.53  3.000
 6O6  C5   C4   C3   113.64  3.000
 6O6  C19  C17  C16  120.34  3.000
 6O6  C19  C17  C18  119.38  3.000
 6O6  C16  C17  C18  120.27  3.000
 6O6  H8   C18  C43  118.37  3.000
 6O6  H8   C18  C17  120.17  3.000
 6O6  C43  C18  C17  121.46  3.000
 6O6  H9   C6   C5   130.03  3.000
 6O6  H9   C6   N1   119.83  3.000
 6O6  C5   C6   N1   110.14  3.000
 6O6  C8   C5   C6   105.93  3.000
 6O6  C8   C5   C4   125.13  3.000
 6O6  C6   C5   C4   128.91  3.000
 6O6  C12  C7   C8   122.14  3.000
 6O6  C12  C7   N1   130.66  3.000
 6O6  C8   C7   N1   107.20  3.000
 6O6  C9   C8   C7   119.09  3.000
 6O6  C9   C8   C5   133.63  3.000
 6O6  C7   C8   C5   107.29  3.000
 6O6  H10  C9   C10  120.39  3.000
 6O6  H10  C9   C8   120.64  3.000
 6O6  C10  C9   C8   118.97  3.000
 6O6  H11  C10  C11  119.20  3.000
 6O6  H11  C10  C9   119.85  3.000
 6O6  C11  C10  C9   120.96  3.000
 6O6  H12  C11  C12  119.32  3.000
 6O6  H12  C11  C10  119.28  3.000
 6O6  C12  C11  C10  121.39  3.000
 6O6  H16  C12  C11  121.20  3.000
 6O6  H16  C12  C7   121.35  3.000
 6O6  C11  C12  C7   117.45  3.000
 6O6  O    C13  O1   123.99  3.000
 6O6  O    C13  C3   112.22  3.000
 6O6  O1   C13  C3   123.75  3.000
 6O6  H18  C16  H17  106.38  3.000
 6O6  H18  C16  C17  108.60  3.000
 6O6  H17  C16  C17  108.41  3.000
 6O6  H18  C16  C    110.74  3.000
 6O6  H17  C16  C    109.15  3.000
 6O6  C17  C16  C    113.31  3.000
 6O6  H21  C15  H20  108.54  3.000
 6O6  H21  C15  H19  108.41  3.000
 6O6  H20  C15  H19  108.67  3.000
 6O6  H21  C15  O3   112.26  3.000
 6O6  H20  C15  O3   111.42  3.000
 6O6  H19  C15  O3   107.44  3.000
 6O6  C13  O    C14  117.46  3.000
 6O6  C15  O3   C1   114.02  3.000
 6O6  H22  C21  C20  106.92  3.000
 6O6  H22  C21  O4   111.49  3.000
 6O6  C20  C21  O4   109.56  3.000
 6O6  H22  C21  C    108.21  3.000
 6O6  C20  C21  C    109.75  3.000
 6O6  O4   C21  C    110.82  3.000
 6O6  C22  O4   C21  116.11  3.000
 6O6  H23  C22  O5   108.92  3.000
 6O6  H23  C22  C23  109.59  3.000
 6O6  O5   C22  C23  110.25  3.000
 6O6  H23  C22  O4   111.16  3.000
 6O6  O5   C22  O4   107.51  3.000
 6O6  C23  C22  O4   109.38  3.000
 6O6  H25  C23  H24  108.10  3.000
 6O6  H25  C23  C24  109.88  3.000
 6O6  H24  C23  C24  110.35  3.000
 6O6  H25  C23  C22  109.42  3.000
 6O6  H24  C23  C22  109.64  3.000
 6O6  C24  C23  C22  109.43  3.000
 6O6  H26  C24  C25  107.66  3.000
 6O6  H26  C24  O7   110.40  3.000
 6O6  C25  C24  O7   108.64  3.000
 6O6  H26  C24  C23  109.00  3.000
 6O6  C25  C24  C23  110.45  3.000
 6O6  O7   C24  C23  110.66  3.000
 6O6  C28  O7   C24  115.49  3.000
 6O6  H27  C28  O8   108.78  3.000
 6O6  H27  C28  C29  108.86  3.000
 6O6  O8   C28  C29  110.76  3.000
 6O6  H27  C28  O7   111.07  3.000
 6O6  O8   C28  O7   108.09  3.000
 6O6  C29  C28  O7   109.28  3.000
 6O6  H29  C29  H28  107.90  3.000
 6O6  H29  C29  C30  110.69  3.000
 6O6  H28  C29  C30  110.33  3.000
 6O6  H29  C29  C28  109.94  3.000
 6O6  H28  C29  C28  109.09  3.000
 6O6  C30  C29  C28  108.88  3.000
 6O6  H30  C30  C31  106.54  3.000
 6O6  H30  C30  O10  110.12  3.000
 6O6  C31  C30  O10  108.89  3.000
 6O6  H30  C30  C29  108.59  3.000
 6O6  C31  C30  C29  110.92  3.000
 6O6  O10  C30  C29  111.66  3.000
 6O6  C34  O10  C30  115.64  3.000
 6O6  H31  C34  O12  108.79  3.000
 6O6  H31  C34  C35  110.39  3.000
 6O6  O12  C34  C35  110.27  3.000
 6O6  H31  C34  O10  110.50  3.000
 6O6  O12  C34  O10  107.94  3.000
 6O6  C35  C34  O10  108.92  3.000
 6O6  H33  C35  H32  107.38  3.000
 6O6  H33  C35  C36  109.28  3.000
 6O6  H32  C35  C36  109.51  3.000
 6O6  H33  C35  C34  110.17  3.000
 6O6  H32  C35  C34  108.20  3.000
 6O6  C36  C35  C34  112.18  3.000
 6O6  C37  C36  O11  111.40  3.000
 6O6  C37  C36  C40  110.53  3.000
 6O6  O11  C36  C40  105.75  3.000
 6O6  C37  C36  C35  108.32  3.000
 6O6  O11  C36  C35  111.29  3.000
 6O6  C40  C36  C35  109.54  3.000
 6O6  H36  C40  H35  108.19  3.000
 6O6  H36  C40  H34  107.78  3.000
 6O6  H35  C40  H34  108.18  3.000
 6O6  H36  C40  C36  110.53  3.000
 6O6  H35  C40  C36  111.54  3.000
 6O6  H34  C40  C36  110.51  3.000
 6O6  H37  O11  C36  110.87  3.000
 6O6  H38  C37  C38  106.92  3.000
 6O6  H38  C37  O13  111.26  3.000
 6O6  C38  C37  O13  111.44  3.000
 6O6  H38  C37  C36  106.98  3.000
 6O6  C38  C37  C36  111.52  3.000
 6O6  O13  C37  C36  108.64  3.000
 6O6  H39  O13  C37  108.64  3.000
 6O6  H40  C38  O12  109.78  3.000
 6O6  H40  C38  C39  108.23  3.000
 6O6  O12  C38  C39  107.67  3.000
 6O6  H40  C38  C37  109.23  3.000
 6O6  C39  C38  C37  112.53  3.000
 6O6  O12  C38  C37  109.38  3.000
 6O6  H43  C39  H42  108.28  3.000
 6O6  H43  C39  H41  108.37  3.000
 6O6  H42  C39  H41  107.24  3.000
 6O6  H43  C39  C38  111.19  3.000
 6O6  H42  C39  C38  110.94  3.000
 6O6  H41  C39  C38  110.70  3.000
 6O6  C38  O12  C34  113.04  3.000
 6O6  H44  O9   C31  108.88  3.000
 6O6  H45  C31  C32  107.63  3.000
 6O6  H45  C31  O9   111.40  3.000
 6O6  C32  C31  O9   112.61  3.000
 6O6  H45  C31  C30  108.50  3.000
 6O6  C32  C31  C30  108.25  3.000
 6O6  O9   C31  C30  108.34  3.000
 6O6  H46  C32  O8   109.84  3.000
 6O6  H46  C32  C33  108.49  3.000
 6O6  O8   C32  C33  107.95  3.000
 6O6  H46  C32  C31  106.89  3.000
 6O6  C33  C32  C31  113.10  3.000
 6O6  O8   C32  C31  110.54  3.000
 6O6  H49  C33  H48  107.88  3.000
 6O6  H49  C33  H47  107.69  3.000
 6O6  H48  C33  H47  108.28  3.000
 6O6  H49  C33  C32  110.83  3.000
 6O6  H48  C33  C32  111.76  3.000
 6O6  H47  C33  C32  110.26  3.000
 6O6  C32  O8   C28  113.16  3.000
 6O6  H50  C25  C26  108.12  3.000
 6O6  H50  C25  O6   111.53  3.000
 6O6  C26  C25  O6   111.03  3.000
 6O6  H50  C25  C24  108.45  3.000
 6O6  O6   C25  C24  108.20  3.000
 6O6  C26  C25  C24  109.46  3.000
 6O6  H51  O6   C25  108.90  3.000
 6O6  H52  C26  O5   109.67  3.000
 6O6  H52  C26  C27  109.13  3.000
 6O6  O5   C26  C27  107.63  3.000
 6O6  H52  C26  C25  107.68  3.000
 6O6  C27  C26  C25  112.67  3.000
 6O6  O5   C26  C25  110.05  3.000
 6O6  H55  C27  H54  108.35  3.000
 6O6  H55  C27  H53  107.30  3.000
 6O6  H54  C27  H53  108.31  3.000
 6O6  H55  C27  C26  110.60  3.000
 6O6  H54  C27  C26  111.10  3.000
 6O6  H53  C27  C26  111.04  3.000
 6O6  C26  O5   C22  112.98  3.000
 6O6  C19  C20  O14  122.69  3.000
 6O6  O14  C20  C21  119.19  3.000
 6O6  C19  C20  C21  118.09  3.000
 6O6  C41  C19  C20  119.15  3.000
 6O6  C41  C19  C17  120.48  3.000
 6O6  C20  C19  C17  120.36  3.000
 6O6  C44  C43  C42  120.42  3.000
 6O6  C42  C43  C18  120.42  3.000
 6O6  C44  C43  C18  119.15  3.000
 6O6  C60  C42  C41  124.51  3.000
 6O6  C60  C42  C43  117.64  3.000
 6O6  C41  C42  C43  117.84  3.000
 6O6  O15  C41  C42  119.58  3.000
 6O6  O15  C41  C19  120.16  3.000
 6O6  C42  C41  C19  120.25  3.000
 6O6  H56  O15  C41  107.22  3.000
 6O6  H57  C44  C45  122.26  3.000
 6O6  H57  C44  C43  117.57  3.000
 6O6  C45  C44  C43  120.16  3.000
 6O6  O16  C45  C58  114.93  3.000
 6O6  C58  C45  C44  121.42  3.000
 6O6  O16  C45  C44  123.65  3.000
 6O6  C60  C58  C59  119.79  3.000
 6O6  C59  C58  C45  121.63  3.000
 6O6  C60  C58  C45  118.58  3.000
 6O6  H60  C59  H59  106.58  3.000
 6O6  H60  C59  H58  106.54  3.000
 6O6  H59  C59  H58  107.60  3.000
 6O6  H60  C59  C58  112.04  3.000
 6O6  H59  C59  C58  111.95  3.000
 6O6  H58  C59  C58  111.79  3.000
 6O6  O23  C60  C58  120.38  3.000
 6O6  O23  C60  C42  117.88  3.000
 6O6  C58  C60  C42  121.74  3.000
 6O6  H61  O23  C60  110.83  3.000
 6O6  C46  O16  C45  120.15  3.000
 6O6  H62  C46  O17  110.32  3.000
 6O6  H62  C46  C47  109.58  3.000
 6O6  O17  C46  C47  110.73  3.000
 6O6  H62  C46  O16  110.41  3.000
 6O6  O17  C46  O16  107.43  3.000
 6O6  C47  C46  O16  108.33  3.000
 6O6  H64  C47  H63  108.17  3.000
 6O6  H64  C47  C48  110.26  3.000
 6O6  H63  C47  C48  109.64  3.000
 6O6  H64  C47  C46  109.93  3.000
 6O6  H63  C47  C46  109.48  3.000
 6O6  C48  C47  C46  109.35  3.000
 6O6  H65  C48  O19  110.48  3.000
 6O6  H65  C48  C49  107.82  3.000
 6O6  O19  C48  C49  109.11  3.000
 6O6  H65  C48  C47  109.26  3.000
 6O6  C49  C48  C47  110.26  3.000
 6O6  O19  C48  C47  109.88  3.000
 6O6  H66  C49  C50  108.07  3.000
 6O6  H66  C49  O18  111.59  3.000
 6O6  C50  C49  O18  110.94  3.000
 6O6  H66  C49  C48  108.44  3.000
 6O6  C50  C49  C48  109.33  3.000
 6O6  O18  C49  C48  108.41  3.000
 6O6  H67  O18  C49  108.93  3.000
 6O6  H68  C50  O17  109.64  3.000
 6O6  H68  C50  C51  108.87  3.000
 6O6  O17  C50  C51  107.51  3.000
 6O6  H68  C50  C49  107.93  3.000
 6O6  O17  C50  C49  109.99  3.000
 6O6  C51  C50  C49  112.88  3.000
 6O6  H71  C51  H70  108.31  3.000
 6O6  H71  C51  H69  108.44  3.000
 6O6  H70  C51  H69  107.20  3.000
 6O6  H71  C51  C50  111.30  3.000
 6O6  H70  C51  C50  110.79  3.000
 6O6  H69  C51  C50  110.66  3.000
 6O6  C50  O17  C46  112.79  3.000
 6O6  C52  O19  C48  115.61  3.000
 6O6  H72  C52  O20  108.88  3.000
 6O6  H72  C52  C53  109.25  3.000
 6O6  O20  C52  C53  110.28  3.000
 6O6  H72  C52  O19  110.97  3.000
 6O6  C53  C52  O19  109.63  3.000
 6O6  O20  C52  O19  107.81  3.000
 6O6  H74  C53  H73  108.00  3.000
 6O6  H74  C53  C54  110.18  3.000
 6O6  H73  C53  C54  110.00  3.000
 6O6  H74  C53  C52  109.82  3.000
 6O6  H73  C53  C52  109.55  3.000
 6O6  C54  C53  C52  109.27  3.000
 6O6  H75  C54  C55  107.47  3.000
 6O6  H75  C54  O22  110.48  3.000
 6O6  C55  C54  O22  107.42  3.000
 6O6  H75  C54  C53  108.56  3.000
 6O6  O22  C54  C53  112.64  3.000
 6O6  C55  C54  C53  110.15  3.000
 6O6  H76  O22  C54  108.70  3.000
 6O6  H77  C55  C56  107.96  3.000
 6O6  H77  C55  O21  111.19  3.000
 6O6  C56  C55  O21  107.92  3.000
 6O6  H77  C55  C54  108.14  3.000
 6O6  C56  C55  C54  109.79  3.000
 6O6  O21  C55  C54  111.77  3.000
 6O6  H78  O21  C55  107.93  3.000
 6O6  H79  C56  C57  108.93  3.000
 6O6  H79  C56  O20  109.66  3.000
 6O6  C57  C56  O20  107.70  3.000
 6O6  H79  C56  C55  108.02  3.000
 6O6  O20  C56  C55  109.52  3.000
 6O6  C57  C56  C55  112.97  3.000
 6O6  C56  O20  C52  113.38  3.000
 6O6  H82  C57  H81  108.19  3.000
 6O6  H82  C57  H80  108.40  3.000
 6O6  H81  C57  H80  107.72  3.000
 6O6  H82  C57  C56  111.13  3.000
 6O6  H81  C57  C56  110.79  3.000
 6O6  H80  C57  C56  110.50  3.000
 6O6  H15  C14  H14  109.27  3.000
 6O6  H15  C14  H13  109.45  3.000
 6O6  H14  C14  H13  109.50  3.000
 6O6  H15  C14  O    111.34  3.000
 6O6  H14  C14  O    111.36  3.000
 6O6  H13  C14  O    105.84  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
 6O6  CONST_01  C8   C5   C6   N1      0.00   0.0  0
 6O6  CONST_02  C5   C8   C7   N1      0.00   0.0  0
 6O6  CONST_03  C9   C8   C7   N1    180.00   0.0  0
 6O6  CONST_04  C11  C12  C7   N1    180.00   0.0  0
 6O6  CONST_05  C44  C43  C18  C17   180.00   0.0  0
 6O6  CONST_06  C42  C43  C18  C17     0.00   0.0  0
 6O6  CONST_07  C42  C41  C19  C17     0.00   0.0  0
 6O6  CONST_08  C41  C19  C17  C18     0.00   0.0  0
 6O6  CONST_09  C45  C44  C43  C18   180.00   0.0  0
 6O6  CONST_10  C41  C42  C43  C18     0.00   0.0  0
 6O6  CONST_11  C60  C42  C43  C18   180.00   0.0  0
 6O6  CONST_12  C8   C7   N1   C6      0.00   0.0  0
 6O6  CONST_13  C12  C7   N1   C6    180.00   0.0  0
 6O6  CONST_14  C7   C8   C5   C6      0.00   0.0  0
 6O6  CONST_15  C9   C8   C5   C6    180.00   0.0  0
 6O6  CONST_16  C7   N1   C6   C5      0.00   0.0  0
 6O6  CONST_17  C12  C7   C8   C5    180.00   0.0  0
 6O6  CONST_18  C10  C9   C8   C5    180.00   0.0  0
 6O6  CONST_19  C10  C9   C8   C7      0.00   0.0  0
 6O6  CONST_20  C10  C11  C12  C7      0.00   0.0  0
 6O6  CONST_21  C11  C12  C7   C8      0.00   0.0  0
 6O6  CONST_22  C11  C10  C9   C8      0.00   0.0  0
 6O6  CONST_23  C12  C7   C8   C9      0.00   0.0  0
 6O6  CONST_24  C12  C11  C10  C9      0.00   0.0  0
 6O6  CONST_25  C43  C18  C17  C19     0.00   0.0  0
 6O6  CONST_26  C43  C42  C41  C19     0.00   0.0  0
 6O6  CONST_27  C60  C42  C41  C19   180.00   0.0  0
 6O6  CONST_28  C58  C45  C44  C43     0.00   0.0  0
 6O6  CONST_29  C58  C60  C42  C43     0.00   0.0  0
 6O6  CONST_30  C45  C44  C43  C42     0.00   0.0  0
 6O6  CONST_31  C45  C58  C60  C42     0.00   0.0  0
 6O6  CONST_32  C44  C43  C42  C41   180.00   0.0  0
 6O6  CONST_33  C58  C60  C42  C41   180.00   0.0  0
 6O6  CONST_34  C60  C42  C43  C44     0.00   0.0  0
 6O6  CONST_35  C60  C58  C45  C44     0.00   0.0  0
 6O6  CONST_36  C4   C5   C6   N1    180.00   0.0  0
 6O6  CONST_37  C7   C8   C5   C4    180.00   0.0  0
 6O6  CONST_38  C9   C8   C5   C4      0.00   0.0  0
 6O6  CONST_39  O15  C41  C19  C17   180.00   0.0  0
 6O6  CONST_40  O15  C41  C19  C20     0.00   0.0  0
 6O6  CONST_41  O16  C45  C44  C43   180.00   0.0  0
 6O6  CONST_42  O15  C41  C42  C43   180.00   0.0  0
 6O6  CONST_43  O23  C60  C42  C43   180.00   0.0  0
 6O6  CONST_44  C59  C58  C60  C42   180.00   0.0  0
 6O6  CONST_45  O23  C60  C42  C41     0.00   0.0  0
 6O6  CONST_46  C60  C42  C41  O15     0.00   0.0  0
 6O6  CONST_47  C59  C58  C45  C44   180.00   0.0  0
 6O6  CONST_48  O23  C60  C58  C45   180.00   0.0  0
 6O6  CONST_49  O16  C45  C58  C60   180.00   0.0  0
 6O6  CONST_50  H16  C12  C7   N1      0.00   0.0  0
 6O6  CONST_51  H57  C44  C43  C18     0.00   0.0  0
 6O6  CONST_52  H2   N1   C6   C5    180.00   0.0  0
 6O6  CONST_53  H10  C9   C8   C5      0.00   0.0  0
 6O6  CONST_54  H9   C6   N1   C7    180.00   0.0  0
 6O6  CONST_55  H12  C11  C12  C7    180.00   0.0  0
 6O6  CONST_56  H11  C10  C9   C8    180.00   0.0  0
 6O6  CONST_57  H8   C18  C17  C16     0.00   0.0  0
 6O6  CONST_58  C3   N    C2   C1    180.00   0.0  0
 6O6  CONST_59  O2   C2   N    C3      0.00   0.0  0
 6O6  CONST_60  H4   N    C2   C1      0.00   0.0  0
 6O6  Var_01    C18  C17  C16  C    -159.06  30.0  1
 6O6  Var_02    C21  C20  C19  C17     6.85  30.0  1
 6O6  Var_03    C6   C5   C4   C3    -23.12  30.0  2
 6O6  Var_04    H58  C59  C58  C45   119.96  30.0  2
 6O6  Var_05    O1   C13  O    C14    -0.32  30.0  1
 6O6  Var_06    H19  C15  O3   C1   -176.55  30.0  3
 6O6  Var_07    H13  C14  O    C13   179.92  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
 6O6  chir_01  C    C1   C16  C21  positiv
 6O6  chir_02  C1   O3   C    C2   negativ
 6O6  chir_03  C3   N    C4   C13  negativ
 6O6  chir_04  C21  O4   C    C20  negativ
 6O6  chir_05  C22  O5   O4   C23  negativ
 6O6  chir_06  C24  O7   C25  C23  negativ
 6O6  chir_07  C28  O8   O7   C29  negativ
 6O6  chir_08  C30  O10  C29  C31  positiv
 6O6  chir_09  C34  O12  O10  C35  negativ
 6O6  chir_10  C36  C40  C35  C37  positiv
 6O6  chir_11  C37  O13  C38  C36  positiv
 6O6  chir_12  C38  O12  C37  C39  negativ
 6O6  chir_13  C31  O9   C30  C32  positiv
 6O6  chir_14  C32  O8   C31  C33  negativ
 6O6  chir_15  C25  O6   C24  C26  negativ
 6O6  chir_16  C26  O5   C25  C27  negativ
 6O6  chir_17  C46  C47  O17  O16  negativ
 6O6  chir_18  C48  O19  C47  C49  positiv
 6O6  chir_19  C49  O18  C48  C50  negativ
 6O6  chir_20  C50  O17  C49  C51  negativ
 6O6  chir_21  C52  O20  O19  C53  negativ
 6O6  chir_22  C54  O22  C53  C55  positiv
 6O6  chir_23  C55  O21  C56  C54  positiv
 6O6  chir_24  C56  O20  C55  C57  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
 6O6  plan-1  C17  0.020
 6O6  plan-1  C18  0.020
 6O6  plan-1  C16  0.020
 6O6  plan-1  C20  0.020
 6O6  plan-1  C19  0.020
 6O6  plan-1  C43  0.020
 6O6  plan-1  C42  0.020
 6O6  plan-1  C41  0.020
 6O6  plan-1  O15  0.020
 6O6  plan-1  C44  0.020
 6O6  plan-1  C45  0.020
 6O6  plan-1  C58  0.020
 6O6  plan-1  C59  0.020
 6O6  plan-1  C60  0.020
 6O6  plan-1  O23  0.020
 6O6  plan-1  O16  0.020
 6O6  plan-1  H8   0.020
 6O6  plan-1  H57  0.020
 6O6  plan-2  C1   0.020
 6O6  plan-2  N    0.020
 6O6  plan-2  C2   0.020
 6O6  plan-2  C3   0.020
 6O6  plan-2  O2   0.020
 6O6  plan-2  H4   0.020
 6O6  plan-3  C21  0.020
 6O6  plan-3  C20  0.020
 6O6  plan-3  O14  0.020
 6O6  plan-3  C19  0.020
 6O6  plan-4  N1   0.020
 6O6  plan-4  C4   0.020
 6O6  plan-4  C6   0.020
 6O6  plan-4  C5   0.020
 6O6  plan-4  C7   0.020
 6O6  plan-4  C8   0.020
 6O6  plan-4  C9   0.020
 6O6  plan-4  C10  0.020
 6O6  plan-4  C11  0.020
 6O6  plan-4  C12  0.020
 6O6  plan-4  H9   0.020
 6O6  plan-4  H10  0.020
 6O6  plan-4  H11  0.020
 6O6  plan-4  H12  0.020
 6O6  plan-4  H16  0.020
 6O6  plan-4  H2   0.020
 6O6  plan-5  C3   0.020
 6O6  plan-5  C13  0.020
 6O6  plan-5  O1   0.020
 6O6  plan-5  O    0.020

