# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul 12 01:25:51 2020
#   Inital geometry file: a 407 line input string
#   Ligand name: (2R)-3-{[(1S)-1-hydroxyhexyl]oxy}-2-{[(1R)-1-hydroxypentadecyl]oxy}propyl (5R,8R,10S)-2,5,10-trihydroxy-8-({[(1S)-1-hydroxytridecyl]oxy}methyl)-5-oxido-4,6,9-trioxa-5-phosphatetracos-1-yl hydrogen (S)-phosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)CCCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](O)CCCCCCCCCCCCCC
#
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
 CDN  CDN  '(2R)-3-{[(1S)-1-hydroxyhexyl]oxy}-2-{[(1R)-1-hydroxypentadecyl]oxy}propyl (5R,8R,10S)-2,5,10-trihydroxy-8-({[(1S)-1-hydroxytridecyl]oxy}methyl)-5-oxido-4,6,9-trioxa-5-phosphatetracos-1-yl hydrogen (S)-phosphate (non-preferred name)'  ligand  195  77  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CDN
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
 CDN  PB2   P  P      0   1.367    2.5109  -3.3461    5.9095
 CDN  O1    O  OH1    0  -0.707   -0.3508  -1.3312    3.5963
 CDN  OB5   O  O2     0  -0.601    3.3345  -2.1679    6.6943
 CDN  OB2   O  O2     0  -0.611    1.9547  -2.3270    4.7537
 CDN  OB3   O  OP    -1  -0.797    1.3781  -3.8318    6.7643
 CDN  OB4   O  O      0  -0.798    3.4532  -4.3515    5.3131
 CDN  CB2   C  CH2    0  -0.146    1.4316  -2.8892    3.5715
 CDN  C1    C  CH1    0  -0.035    0.6959  -1.8096    2.7976
 CDN  CB3   C  CH2    0  -0.163    3.9341  -2.4967    7.9265
 CDN  CB4   C  CH1    0  -0.006    4.8998  -1.4063    8.3621
 CDN  CB6   C  CH2    0  -0.203    6.1705  -1.2720    7.5360
 CDN  OB8   O  O2     0  -0.500    5.9573  -0.7865    6.2314
 CDN  OB9   O  OH1    0  -0.666    7.3611  -2.0883    4.9292
 CDN  CB7   C  CH1    0   0.290    6.0317  -1.7324    5.1993
 CDN  C71   C  CH2    0  -0.499    5.3212  -1.1448    3.9934
 CDN  C72   C  CH2    0  -0.429    5.2148  -2.1258    2.8343
 CDN  C73   C  CH2    0  -0.423    4.4963  -1.5284    1.6312
 CDN  C74   C  CH2    0  -0.423    4.3028  -2.5232    0.4955
 CDN  C75   C  CH3    0  -0.677    3.5996  -1.9203   -0.7114
 CDN  OB6   O  O2     0  -0.503    4.2485  -0.1507    8.3987
 CDN  OB7   O  OH1    0  -0.661    4.5521   0.6099   10.5605
 CDN  CB5   C  CH1    0   0.300    3.6257   0.1694    9.6099
 CDN  C51   C  CH2    0  -0.502    2.5361   1.1855    9.3110
 CDN  C52   C  CH2    0  -0.417    1.8047   1.6716   10.5560
 CDN  C53   C  CH2    0  -0.414    0.5745   2.5057   10.2213
 CDN  C54   C  CH2    0  -0.412   -0.1285   3.0575   11.4552
 CDN  C55   C  CH2    0  -0.412   -1.4302   3.7793   11.1308
 CDN  C56   C  CH2    0  -0.412   -2.1143   4.3760   12.3545
 CDN  C57   C  CH2    0  -0.412   -3.4678   5.0004   12.0377
 CDN  C58   C  CH2    0  -0.412   -4.1485   5.6210   13.2510
 CDN  C59   C  CH2    0  -0.412   -5.5250   6.1952   12.9372
 CDN  C60   C  CH2    0  -0.411   -6.2080   6.8236   14.1452
 CDN  C61   C  CH2    0  -0.411   -7.5942   7.3747   13.8324
 CDN  C62   C  CH2    0  -0.406   -8.2779   8.0069   15.0378
 CDN  C63   C  CH2    0  -0.419   -9.6705   8.5441   14.7289
 CDN  C64   C  CH3    0  -0.662  -10.3404   9.1812   15.9385
 CDN  PA1   P  P      0   1.379   -1.5699  -0.6143    0.6376
 CDN  OA5   O  O2     0  -0.606   -1.4182   0.3210   -0.6821
 CDN  OA4   O  O      0  -0.780   -2.7176  -1.5633    0.5201
 CDN  OA3   O  OP    -1  -0.782   -1.4619   0.3007    1.8348
 CDN  CA2   C  CH2    0  -0.198    0.2277  -2.3975    1.4656
 CDN  CA3   C  CH2    0  -0.166   -2.2782   0.1927   -1.8029
 CDN  CA4   C  CH1    0  -0.059   -1.9504  -1.0160   -2.6632
 CDN  CA6   C  CH2    0  -0.161   -2.8757  -1.1220   -3.8622
 CDN  OA8   O  O2     0  -0.499   -2.7197   0.0188   -4.6735
 CDN  OA9   O  OH1    0  -0.663   -3.5894  -0.8964   -6.6218
 CDN  CA7   C  CH1    0   0.313   -3.6596   0.1529   -5.7016
 CDN  C31   C  CH2    0  -0.507   -3.4313   1.5142   -6.3371
 CDN  C32   C  CH2    0  -0.418   -4.4123   1.8329   -7.4580
 CDN  C33   C  CH2    0  -0.413   -4.1694   3.2085   -8.0665
 CDN  C34   C  CH2    0  -0.412   -5.1304   3.5394   -9.2011
 CDN  C35   C  CH2    0  -0.412   -4.8715   4.9034   -9.8286
 CDN  C36   C  CH2    0  -0.412   -5.8274   5.2329  -10.9681
 CDN  C37   C  CH2    0  -0.412   -5.5618   6.5917  -11.6042
 CDN  C38   C  CH2    0  -0.411   -6.5164   6.9180  -12.7459
 CDN  C39   C  CH2    0  -0.411   -6.2505   8.2746  -13.3866
 CDN  C40   C  CH2    0  -0.406   -7.2053   8.5967  -14.5292
 CDN  C41   C  CH2    0  -0.419   -6.9430   9.9523  -15.1738
 CDN  C42   C  CH3    0  -0.662   -7.9022  10.2575  -16.3162
 CDN  OA6   O  O2     0  -0.505   -0.5968  -0.8946   -3.0553
 CDN  OA7   O  OH1    0  -0.675    0.1405  -2.9050   -2.1723
 CDN  CA5   C  CH1    0   0.292    0.0961  -2.0830   -3.3043
 CDN  C11   C  CH2    0  -0.485    1.4762  -1.6886   -3.8058
 CDN  C12   C  CH2    0  -0.433    2.3023  -2.8822   -4.2615
 CDN  C13   C  CH2    0  -0.415    3.6977  -2.4915   -4.7332
 CDN  C14   C  CH2    0  -0.411    4.4841  -3.6724   -5.2870
 CDN  C15   C  CH2    0  -0.412    5.8863  -3.3054   -5.7576
 CDN  C16   C  CH2    0  -0.412    6.6361  -4.4847   -6.3646
 CDN  C17   C  CH2    0  -0.412    8.0381  -4.1322   -6.8469
 CDN  C18   C  CH2    0  -0.412    8.7681  -5.3139   -7.4727
 CDN  C19   C  CH2    0  -0.412   10.1684  -4.9702   -7.9664
 CDN  C20   C  CH2    0  -0.411   10.8877  -6.1552   -8.5984
 CDN  C21   C  CH2    0  -0.411   12.2871  -5.8172   -9.0986
 CDN  C22   C  CH2    0  -0.406   12.9994  -7.0039   -9.7349
 CDN  C23   C  CH2    0  -0.419   14.4009  -6.6724  -10.2340
 CDN  C24   C  CH3    0  -0.663   15.0967  -7.8646  -10.8761
 CDN  HO11  H  HOH1   0   0.451   -0.8072  -0.6255    3.0843
 CDN  HB21  H  HCH2   0   0.209    2.2357  -3.2956    2.9479
 CDN  HB22  H  HCH2   0   0.208    0.7389  -3.7143    3.7873
 CDN  HC11  H  HCH1   0   0.197    1.4203  -1.0098    2.5672
 CDN  HB32  H  HCH2   0   0.208    4.4878  -3.4432    7.8754
 CDN  HB33  H  HCH2   0   0.217    3.1672  -2.6224    8.7015
 CDN  HB41  H  HCH1   0   0.223    5.2472  -1.6994    9.3636
 CDN  HB61  H  HCH2   0   0.229    6.8299  -0.5667    8.0511
 CDN  HB62  H  HCH2   0   0.213    6.6882  -2.2381    7.5357
 CDN  HB91  H  HOH1   0   0.440    7.8054  -1.3370    4.5184
 CDN  HB71  H  HCH1   0   0.205    5.5430  -2.6675    5.4875
 CDN  H711  H  HCH2   0   0.236    4.3154  -0.8548    4.3028
 CDN  H712  H  HCH2   0   0.215    5.8374  -0.2302    3.6739
 CDN  H721  H  HCH2   0   0.210    6.2099  -2.4605    2.5270
 CDN  H722  H  HCH2   0   0.224    4.6771  -3.0155    3.1787
 CDN  H731  H  HCH2   0   0.212    3.5192  -1.1424    1.9438
 CDN  H732  H  HCH2   0   0.211    5.0573  -0.6606    1.2661
 CDN  H741  H  HCH2   0   0.215    5.2755  -2.9206    0.1899
 CDN  H742  H  HCH2   0   0.210    3.7288  -3.3821    0.8607
 CDN  H751  H  HCH3   0   0.234    3.4689  -2.6577   -1.5038
 CDN  H752  H  HCH3   0   0.209    2.6111  -1.5390   -0.4471
 CDN  H753  H  HCH3   0   0.220    4.1675  -1.0860   -1.1276
 CDN  HB7O  H  HOH1   0   0.445    4.8974   1.4670   10.2829
 CDN  HB51  H  HCH1   0   0.197    3.1740  -0.7258   10.0574
 CDN  H511  H  HCH2   0   0.232    1.8221   0.7159    8.6281
 CDN  H512  H  HCH2   0   0.228    2.9663   2.0381    8.7723
 CDN  H521  H  HCH2   0   0.215    2.4828   2.2568   11.1836
 CDN  H522  H  HCH2   0   0.212    1.4952   0.8117   11.1605
 CDN  H531  H  HCH2   0   0.210   -0.1295   1.8947    9.6454
 CDN  H532  H  HCH2   0   0.209    0.8599   3.3357    9.5655
 CDN  H541  H  HCH2   0   0.207    0.5485   3.7369   11.9848
 CDN  H542  H  HCH2   0   0.206   -0.3383   2.2382   12.1520
 CDN  H551  H  HCH2   0   0.206   -2.1151   3.0791   10.6390
 CDN  H552  H  HCH2   0   0.207   -1.2374   4.5729   10.4004
 CDN  H561  H  HCH2   0   0.206   -1.4597   5.1294   12.8064
 CDN  H562  H  HCH2   0   0.206   -2.2473   3.5972   13.1139
 CDN  H571  H  HCH2   0   0.206   -4.1233   4.2351   11.6067
 CDN  H572  H  HCH2   0   0.206   -3.3442   5.7632   11.2610
 CDN  H581  H  HCH2   0   0.206   -3.5098   6.4103   13.6631
 CDN  H582  H  HCH2   0   0.206   -4.2444   4.8665   14.0398
 CDN  H591  H  HCH2   0   0.206   -6.1625   5.4009   12.5325
 CDN  H592  H  HCH2   0   0.206   -5.4329   6.9434   12.1421
 CDN  H601  H  HCH2   0   0.206   -5.5783   7.6281   14.5417
 CDN  H602  H  HCH2   0   0.206   -6.2880   6.0793   14.9452
 CDN  H611  H  HCH2   0   0.206   -8.2232   6.5678   13.4396
 CDN  H612  H  HCH2   0   0.206   -7.5162   8.1158   13.0293
 CDN  H621  H  HCH2   0   0.205   -7.6538   8.8203   15.4251
 CDN  H622  H  HCH2   0   0.205   -8.3482   7.2690   15.8449
 CDN  H631  H  HCH2   0   0.210  -10.2944   7.7296   14.3473
 CDN  H632  H  HCH2   0   0.210   -9.6031   9.2777   13.9198
 CDN  H641  H  HCH3   0   0.225  -11.3389   9.5487   15.6991
 CDN  H642  H  HCH3   0   0.215  -10.4389   8.4668   16.7583
 CDN  H643  H  HCH3   0   0.216   -9.7581  10.0272   16.3084
 CDN  HA21  H  HCH2   0   0.223    1.0521  -2.9614    1.0216
 CDN  HA22  H  HCH2   0   0.226   -0.5943  -3.1021    1.6361
 CDN  HA31  H  HCH2   0   0.217   -3.3256   0.1313   -1.4948
 CDN  HA32  H  HCH2   0   0.237   -2.1596   1.1115   -2.3794
 CDN  HA41  H  HCH1   0   0.238   -2.1054  -1.9168   -2.0589
 CDN  HA61  H  HCH2   0   0.221   -2.6533  -2.0408   -4.4165
 CDN  HA62  H  HCH2   0   0.210   -3.9106  -1.2166   -3.5025
 CDN  HA91  H  HOH1   0   0.448   -2.7882  -0.7975   -7.1509
 CDN  HA71  H  HCH1   0   0.194   -4.6769   0.0938   -5.2873
 CDN  H311  H  HCH2   0   0.233   -3.5068   2.2778   -5.5580
 CDN  H312  H  HCH2   0   0.228   -2.4040   1.5600   -6.7192
 CDN  H321  H  HCH2   0   0.215   -4.3399   1.0762   -8.2442
 CDN  H322  H  HCH2   0   0.214   -5.4377   1.7809   -7.0758
 CDN  H331  H  HCH2   0   0.210   -4.2492   3.9738   -7.2866
 CDN  H332  H  HCH2   0   0.209   -3.1394   3.2613   -8.4371
 CDN  H341  H  HCH2   0   0.207   -5.0587   2.7660   -9.9740
 CDN  H342  H  HCH2   0   0.207   -6.1604   3.5002   -8.8291
 CDN  H351  H  HCH2   0   0.207   -4.9441   5.6784   -9.0574
 CDN  H352  H  HCH2   0   0.206   -3.8404   4.9409  -10.1979
 CDN  H361  H  HCH2   0   0.206   -5.7584   4.4541  -11.7358
 CDN  H362  H  HCH2   0   0.206   -6.8585   5.2013  -10.5982
 CDN  H371  H  HCH2   0   0.206   -5.6319   7.3717  -10.8377
 CDN  H372  H  HCH2   0   0.206   -4.5304   6.6230  -11.9732
 CDN  H381  H  HCH2   0   0.206   -6.4472   6.1364  -13.5107
 CDN  H382  H  HCH2   0   0.206   -7.5477   6.8881  -12.3765
 CDN  H391  H  HCH2   0   0.206   -6.3209   9.0571  -12.6228
 CDN  H392  H  HCH2   0   0.206   -5.2191   8.3049  -13.7557
 CDN  H401  H  HCH2   0   0.205   -7.1352   7.8139  -15.2930
 CDN  H402  H  HCH2   0   0.205   -8.2369   8.5659  -14.1602
 CDN  H411  H  HCH2   0   0.210   -7.0177  10.7356  -14.4130
 CDN  H412  H  HCH2   0   0.209   -5.9123   9.9844  -15.5405
 CDN  H421  H  HCH3   0   0.225   -7.6971  11.2296  -16.7662
 CDN  H422  H  HCH3   0   0.215   -7.8276   9.5058  -17.1043
 CDN  H423  H  HCH3   0   0.215   -8.9371  10.2662  -15.9684
 CDN  HA7O  H  HOH1   0   0.448    0.3629  -2.3575   -1.4061
 CDN  HA51  H  HCH1   0   0.192   -0.4110  -2.6866   -4.0717
 CDN  H111  H  HCH2   0   0.228    1.3558  -0.9925   -4.6415
 CDN  H112  H  HCH2   0   0.231    2.0027  -1.1407   -3.0151
 CDN  H121  H  HCH2   0   0.217    2.3871  -3.6116   -3.4506
 CDN  H122  H  HCH2   0   0.216    1.7781  -3.3936   -5.0769
 CDN  H131  H  HCH2   0   0.209    3.6182  -1.7154   -5.5025
 CDN  H132  H  HCH2   0   0.210    4.2496  -2.0391   -3.9013
 CDN  H141  H  HCH2   0   0.207    4.5523  -4.4555   -4.5237
 CDN  H142  H  HCH2   0   0.206    3.9276  -4.1121   -6.1225
 CDN  H151  H  HCH2   0   0.206    5.8204  -2.4988   -6.4961
 CDN  H152  H  HCH2   0   0.207    6.4600  -2.9015   -4.9160
 CDN  H161  H  HCH2   0   0.207    6.7001  -5.2929   -5.6276
 CDN  H162  H  HCH2   0   0.205    6.0563  -4.8855   -7.2038
 CDN  H171  H  HCH2   0   0.206    7.9753  -3.3168   -7.5760
 CDN  H172  H  HCH2   0   0.206    8.6256  -3.7444   -6.0071
 CDN  H181  H  HCH2   0   0.206    8.8325  -6.1284   -6.7427
 CDN  H182  H  HCH2   0   0.205    8.1756  -5.7026   -8.3087
 CDN  H191  H  HCH2   0   0.206   10.1048  -4.1537   -8.6942
 CDN  H192  H  HCH2   0   0.206   10.7645  -4.5864   -7.1308
 CDN  H201  H  HCH2   0   0.206   10.9520  -6.9709   -7.8700
 CDN  H202  H  HCH2   0   0.205   10.2887  -6.5396   -9.4318
 CDN  H211  H  HCH2   0   0.206   12.2237  -4.9997   -9.8253
 CDN  H212  H  HCH2   0   0.206   12.8882  -5.4363   -8.2652
 CDN  H221  H  HCH2   0   0.206   13.0603  -7.8230   -9.0097
 CDN  H222  H  HCH2   0   0.205   12.3986  -7.3827  -10.5696
 CDN  H231  H  HCH2   0   0.210   14.3425  -5.8515  -10.9552
 CDN  H232  H  HCH2   0   0.209   15.0027  -6.2992   -9.3992
 CDN  H241  H  HCH3   0   0.226   16.1005  -7.6094  -11.2178
 CDN  H242  H  HCH3   0   0.215   15.1882  -8.6952  -10.1734
 CDN  H243  H  HCH3   0   0.216   14.5364  -8.2259  -11.7405
 CDN  OA2   O  O2     0  -0.628   -0.1355  -1.4212    0.4939

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
 CDN  PB2  OB5   single  1.638  0.020  1.638
 CDN  PB2  OB2   single  1.638  0.020  1.638
 CDN  PB2  OB3   deloc   1.500  0.020  1.500
 CDN  PB2  OB4   deloc   1.501  0.020  1.501
 CDN  O1   C1    single  1.401  0.020  1.401
 CDN  O1   HO11  single  0.850  0.020  0.980
 CDN  OB5  CB3   single  1.409  0.020  1.409
 CDN  OB2  CB2   single  1.410  0.020  1.410
 CDN  CB2  C1    single  1.519  0.020  1.519
 CDN  CB2  HB21  single  0.970  0.020  1.090
 CDN  CB2  HB22  single  0.970  0.020  1.090
 CDN  C1   CA2   single  1.529  0.020  1.529
 CDN  C1   HC11  single  0.970  0.020  1.090
 CDN  CB3  CB4   single  1.520  0.020  1.520
 CDN  CB3  HB32  single  0.970  0.020  1.090
 CDN  CB3  HB33  single  0.970  0.020  1.090
 CDN  CB4  CB6   single  1.522  0.020  1.522
 CDN  CB4  OB6   single  1.415  0.020  1.415
 CDN  CB4  HB41  single  0.970  0.020  1.090
 CDN  CB6  OB8   single  1.408  0.020  1.408
 CDN  CB6  HB61  single  0.970  0.020  1.090
 CDN  CB6  HB62  single  0.970  0.020  1.090
 CDN  OB8  CB7   single  1.402  0.020  1.402
 CDN  OB9  CB7   single  1.402  0.020  1.402
 CDN  OB9  HB91  single  0.850  0.020  0.980
 CDN  CB7  C71   single  1.518  0.020  1.518
 CDN  CB7  HB71  single  0.970  0.020  1.090
 CDN  C71  C72   single  1.522  0.020  1.522
 CDN  C71  H711  single  0.970  0.020  1.090
 CDN  C71  H712  single  0.970  0.020  1.090
 CDN  C72  C73   single  1.523  0.020  1.523
 CDN  C72  H721  single  0.970  0.020  1.090
 CDN  C72  H722  single  0.970  0.020  1.090
 CDN  C73  C74   single  1.522  0.020  1.522
 CDN  C73  H731  single  0.970  0.020  1.090
 CDN  C73  H732  single  0.970  0.020  1.090
 CDN  C74  C75   single  1.521  0.020  1.521
 CDN  C74  H741  single  0.970  0.020  1.090
 CDN  C74  H742  single  0.970  0.020  1.090
 CDN  C75  H751  single  0.970  0.020  1.090
 CDN  C75  H752  single  0.970  0.020  1.090
 CDN  C75  H753  single  0.970  0.020  1.090
 CDN  OB6  CB5   single  1.399  0.020  1.399
 CDN  OB7  CB5   single  1.399  0.020  1.399
 CDN  OB7  HB7O  single  0.850  0.020  0.980
 CDN  CB5  C51   single  1.519  0.020  1.519
 CDN  CB5  HB51  single  0.970  0.020  1.090
 CDN  C51  C52   single  1.524  0.020  1.524
 CDN  C51  H511  single  0.970  0.020  1.090
 CDN  C51  H512  single  0.970  0.020  1.090
 CDN  C52  C53   single  1.524  0.020  1.524
 CDN  C52  H521  single  0.970  0.020  1.090
 CDN  C52  H522  single  0.970  0.020  1.090
 CDN  C53  C54   single  1.524  0.020  1.524
 CDN  C53  H531  single  0.970  0.020  1.090
 CDN  C53  H532  single  0.970  0.020  1.090
 CDN  C54  C55   single  1.523  0.020  1.523
 CDN  C54  H541  single  0.970  0.020  1.090
 CDN  C54  H542  single  0.970  0.020  1.090
 CDN  C55  C56   single  1.524  0.020  1.524
 CDN  C55  H551  single  0.970  0.020  1.090
 CDN  C55  H552  single  0.970  0.020  1.090
 CDN  C56  C57   single  1.524  0.020  1.524
 CDN  C56  H561  single  0.970  0.020  1.090
 CDN  C56  H562  single  0.970  0.020  1.090
 CDN  C57  C58   single  1.523  0.020  1.523
 CDN  C57  H571  single  0.970  0.020  1.090
 CDN  C57  H572  single  0.970  0.020  1.090
 CDN  C58  C59   single  1.524  0.020  1.524
 CDN  C58  H581  single  0.970  0.020  1.090
 CDN  C58  H582  single  0.970  0.020  1.090
 CDN  C59  C60   single  1.523  0.020  1.523
 CDN  C59  H591  single  0.970  0.020  1.090
 CDN  C59  H592  single  0.970  0.020  1.090
 CDN  C60  C61   single  1.524  0.020  1.524
 CDN  C60  H601  single  0.970  0.020  1.090
 CDN  C60  H602  single  0.970  0.020  1.090
 CDN  C61  C62   single  1.523  0.020  1.523
 CDN  C61  H611  single  0.970  0.020  1.090
 CDN  C61  H612  single  0.970  0.020  1.090
 CDN  C62  C63   single  1.524  0.020  1.524
 CDN  C62  H621  single  0.970  0.020  1.090
 CDN  C62  H622  single  0.970  0.020  1.090
 CDN  C63  C64   single  1.522  0.020  1.522
 CDN  C63  H631  single  0.970  0.020  1.090
 CDN  C63  H632  single  0.970  0.020  1.090
 CDN  C64  H641  single  0.970  0.020  1.090
 CDN  C64  H642  single  0.970  0.020  1.090
 CDN  C64  H643  single  0.970  0.020  1.090
 CDN  PA1  OA5   single  1.625  0.020  1.625
 CDN  PA1  OA2   single  1.652  0.020  1.652
 CDN  PA1  OA4   deloc   1.494  0.020  1.494
 CDN  PA1  OA3   deloc   1.511  0.020  1.511
 CDN  OA5  CA3   single  1.419  0.020  1.419
 CDN  OA2  CA2   single  1.425  0.020  1.425
 CDN  CA2  HA21  single  0.970  0.020  1.090
 CDN  CA2  HA22  single  0.970  0.020  1.090
 CDN  CA3  CA4   single  1.519  0.020  1.519
 CDN  CA3  HA31  single  0.970  0.020  1.090
 CDN  CA3  HA32  single  0.970  0.020  1.090
 CDN  CA4  CA6   single  1.518  0.020  1.518
 CDN  CA4  OA6   single  1.414  0.020  1.414
 CDN  CA4  HA41  single  0.970  0.020  1.090
 CDN  CA6  OA8   single  1.409  0.020  1.409
 CDN  CA6  HA61  single  0.970  0.020  1.090
 CDN  CA6  HA62  single  0.970  0.020  1.090
 CDN  OA8  CA7   single  1.399  0.020  1.399
 CDN  OA9  CA7   single  1.397  0.020  1.397
 CDN  OA9  HA91  single  0.850  0.020  0.980
 CDN  CA7  C31   single  1.520  0.020  1.520
 CDN  CA7  HA71  single  0.970  0.020  1.090
 CDN  C31  C32   single  1.523  0.020  1.523
 CDN  C31  H311  single  0.970  0.020  1.090
 CDN  C31  H312  single  0.970  0.020  1.090
 CDN  C32  C33   single  1.524  0.020  1.524
 CDN  C32  H321  single  0.970  0.020  1.090
 CDN  C32  H322  single  0.970  0.020  1.090
 CDN  C33  C34   single  1.523  0.020  1.523
 CDN  C33  H331  single  0.970  0.020  1.090
 CDN  C33  H332  single  0.970  0.020  1.090
 CDN  C34  C35   single  1.524  0.020  1.524
 CDN  C34  H341  single  0.970  0.020  1.090
 CDN  C34  H342  single  0.970  0.020  1.090
 CDN  C35  C36   single  1.524  0.020  1.524
 CDN  C35  H351  single  0.970  0.020  1.090
 CDN  C35  H352  single  0.970  0.020  1.090
 CDN  C36  C37   single  1.524  0.020  1.524
 CDN  C36  H361  single  0.970  0.020  1.090
 CDN  C36  H362  single  0.970  0.020  1.090
 CDN  C37  C38   single  1.524  0.020  1.524
 CDN  C37  H371  single  0.970  0.020  1.090
 CDN  C37  H372  single  0.970  0.020  1.090
 CDN  C38  C39   single  1.524  0.020  1.524
 CDN  C38  H381  single  0.970  0.020  1.090
 CDN  C38  H382  single  0.970  0.020  1.090
 CDN  C39  C40   single  1.523  0.020  1.523
 CDN  C39  H391  single  0.970  0.020  1.090
 CDN  C39  H392  single  0.970  0.020  1.090
 CDN  C40  C41   single  1.524  0.020  1.524
 CDN  C40  H401  single  0.970  0.020  1.090
 CDN  C40  H402  single  0.970  0.020  1.090
 CDN  C41  C42   single  1.523  0.020  1.523
 CDN  C41  H411  single  0.970  0.020  1.090
 CDN  C41  H412  single  0.970  0.020  1.090
 CDN  C42  H421  single  0.970  0.020  1.090
 CDN  C42  H422  single  0.970  0.020  1.090
 CDN  C42  H423  single  0.970  0.020  1.090
 CDN  OA6  CA5   single  1.398  0.020  1.398
 CDN  OA7  CA5   single  1.400  0.020  1.400
 CDN  OA7  HA7O  single  0.850  0.020  0.980
 CDN  CA5  C11   single  1.520  0.020  1.520
 CDN  CA5  HA51  single  0.970  0.020  1.090
 CDN  C11  C12   single  1.521  0.020  1.521
 CDN  C11  H111  single  0.970  0.020  1.090
 CDN  C11  H112  single  0.970  0.020  1.090
 CDN  C12  C13   single  1.524  0.020  1.524
 CDN  C12  H121  single  0.970  0.020  1.090
 CDN  C12  H122  single  0.970  0.020  1.090
 CDN  C13  C14   single  1.523  0.020  1.523
 CDN  C13  H131  single  0.970  0.020  1.090
 CDN  C13  H132  single  0.970  0.020  1.090
 CDN  C14  C15   single  1.524  0.020  1.524
 CDN  C14  H141  single  0.970  0.020  1.090
 CDN  C14  H142  single  0.970  0.020  1.090
 CDN  C15  C16   single  1.524  0.020  1.524
 CDN  C15  H151  single  0.970  0.020  1.090
 CDN  C15  H152  single  0.970  0.020  1.090
 CDN  C16  C17   single  1.524  0.020  1.524
 CDN  C16  H161  single  0.970  0.020  1.090
 CDN  C16  H162  single  0.970  0.020  1.090
 CDN  C17  C18   single  1.524  0.020  1.524
 CDN  C17  H171  single  0.970  0.020  1.090
 CDN  C17  H172  single  0.970  0.020  1.090
 CDN  C18  C19   single  1.524  0.020  1.524
 CDN  C18  H181  single  0.970  0.020  1.090
 CDN  C18  H182  single  0.970  0.020  1.090
 CDN  C19  C20   single  1.524  0.020  1.524
 CDN  C19  H191  single  0.970  0.020  1.090
 CDN  C19  H192  single  0.970  0.020  1.090
 CDN  C20  C21   single  1.524  0.020  1.524
 CDN  C20  H201  single  0.970  0.020  1.090
 CDN  C20  H202  single  0.970  0.020  1.090
 CDN  C21  C22   single  1.523  0.020  1.523
 CDN  C21  H211  single  0.970  0.020  1.090
 CDN  C21  H212  single  0.970  0.020  1.090
 CDN  C22  C23   single  1.524  0.020  1.524
 CDN  C22  H221  single  0.970  0.020  1.090
 CDN  C22  H222  single  0.970  0.020  1.090
 CDN  C23  C24   single  1.522  0.020  1.522
 CDN  C23  H231  single  0.970  0.020  1.090
 CDN  C23  H232  single  0.970  0.020  1.090
 CDN  C24  H241  single  0.970  0.020  1.090
 CDN  C24  H242  single  0.970  0.020  1.090
 CDN  C24  H243  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
 CDN  OB4   PB2  OB3   118.91  3.000
 CDN  OB4   PB2  OB2   110.45  3.000
 CDN  OB3   PB2  OB2   110.31  3.000
 CDN  OB4   PB2  OB5   110.89  3.000
 CDN  OB3   PB2  OB5   109.85  3.000
 CDN  OB2   PB2  OB5    93.51  3.000
 CDN  HO11  O1   C1    107.14  3.000
 CDN  CB3   OB5  PB2   117.71  3.000
 CDN  CB2   OB2  PB2   118.00  3.000
 CDN  HB22  CB2  HB21  107.22  3.000
 CDN  HB22  CB2  C1    109.18  3.000
 CDN  HB21  CB2  C1    109.22  3.000
 CDN  HB22  CB2  OB2   111.64  3.000
 CDN  HB21  CB2  OB2   110.66  3.000
 CDN  C1    CB2  OB2   108.88  3.000
 CDN  HC11  C1   CA2   107.32  3.000
 CDN  HC11  C1   CB2   107.68  3.000
 CDN  CA2   C1   CB2   108.59  3.000
 CDN  HC11  C1   O1    111.23  3.000
 CDN  CA2   C1   O1    113.53  3.000
 CDN  CB2   C1   O1    108.32  3.000
 CDN  HB33  CB3  HB32  106.66  3.000
 CDN  HB33  CB3  CB4   108.88  3.000
 CDN  HB32  CB3  CB4   108.14  3.000
 CDN  HB33  CB3  OB5   110.30  3.000
 CDN  HB32  CB3  OB5   112.03  3.000
 CDN  CB4   CB3  OB5   110.70  3.000
 CDN  HB41  CB4  OB6   110.99  3.000
 CDN  HB41  CB4  CB6   104.73  3.000
 CDN  OB6   CB4  CB6   108.67  3.000
 CDN  HB41  CB4  CB3   105.69  3.000
 CDN  OB6   CB4  CB3   110.58  3.000
 CDN  CB6   CB4  CB3   115.99  3.000
 CDN  HB62  CB6  HB61  106.48  3.000
 CDN  HB62  CB6  OB8   112.03  3.000
 CDN  HB61  CB6  OB8   107.77  3.000
 CDN  HB62  CB6  CB4   108.47  3.000
 CDN  HB61  CB6  CB4   107.73  3.000
 CDN  OB8   CB6  CB4   114.02  3.000
 CDN  CB7   OB8  CB6   116.19  3.000
 CDN  HB91  OB9  CB7   108.72  3.000
 CDN  HB71  CB7  C71   109.34  3.000
 CDN  HB71  CB7  OB9   104.91  3.000
 CDN  C71   CB7  OB9   112.89  3.000
 CDN  HB71  CB7  OB8   111.04  3.000
 CDN  C71   CB7  OB8   107.39  3.000
 CDN  OB9   CB7  OB8   111.31  3.000
 CDN  H712  C71  H711  107.13  3.000
 CDN  H712  C71  C72   110.38  3.000
 CDN  H711  C71  C72   108.83  3.000
 CDN  H712  C71  CB7   109.49  3.000
 CDN  H711  C71  CB7   107.99  3.000
 CDN  C72   C71  CB7   112.84  3.000
 CDN  H722  C72  H721  106.64  3.000
 CDN  H722  C72  C73   109.60  3.000
 CDN  H721  C72  C73   109.10  3.000
 CDN  H722  C72  C71   108.57  3.000
 CDN  H721  C72  C71   110.34  3.000
 CDN  C73   C72  C71   112.43  3.000
 CDN  H732  C73  H731  105.80  3.000
 CDN  H732  C73  C74   109.51  3.000
 CDN  H731  C73  C74   109.24  3.000
 CDN  H732  C73  C72   109.40  3.000
 CDN  H731  C73  C72   109.47  3.000
 CDN  C74   C73  C72   113.14  3.000
 CDN  H742  C74  H741  105.91  3.000
 CDN  H742  C74  C75   109.45  3.000
 CDN  H741  C74  C75   109.46  3.000
 CDN  H742  C74  C73   109.28  3.000
 CDN  H741  C74  C73   109.43  3.000
 CDN  C75   C74  C73   113.06  3.000
 CDN  H753  C75  H752  107.24  3.000
 CDN  H753  C75  H751  107.59  3.000
 CDN  H752  C75  H751  107.68  3.000
 CDN  H753  C75  C74   111.40  3.000
 CDN  H752  C75  C74   111.39  3.000
 CDN  H751  C75  C74   111.34  3.000
 CDN  CB5   OB6  CB4   115.49  3.000
 CDN  HB7O  OB7  CB5   108.74  3.000
 CDN  HB51  CB5  C51   109.29  3.000
 CDN  HB51  CB5  OB7   104.61  3.000
 CDN  C51   CB5  OB7   113.46  3.000
 CDN  HB51  CB5  OB6   110.45  3.000
 CDN  C51   CB5  OB6   107.57  3.000
 CDN  OB7   CB5  OB6   111.45  3.000
 CDN  H512  C51  H511  106.45  3.000
 CDN  H512  C51  C52   109.98  3.000
 CDN  H511  C51  C52   109.49  3.000
 CDN  H512  C51  CB5   109.59  3.000
 CDN  H511  C51  CB5   107.68  3.000
 CDN  C52   C51  CB5   113.38  3.000
 CDN  H522  C52  H521  106.17  3.000
 CDN  H522  C52  C53   108.83  3.000
 CDN  H521  C52  C53   109.50  3.000
 CDN  H522  C52  C51   109.64  3.000
 CDN  H521  C52  C51   109.99  3.000
 CDN  C53   C52  C51   112.50  3.000
 CDN  H532  C53  H531  105.97  3.000
 CDN  H532  C53  C54   109.31  3.000
 CDN  H531  C53  C54   109.34  3.000
 CDN  H532  C53  C52   109.63  3.000
 CDN  H531  C53  C52   109.21  3.000
 CDN  C54   C53  C52   113.13  3.000
 CDN  H542  C54  H541  105.94  3.000
 CDN  H542  C54  C55   109.03  3.000
 CDN  H541  C54  C55   109.70  3.000
 CDN  H542  C54  C53   109.43  3.000
 CDN  H541  C54  C53   109.33  3.000
 CDN  C55   C54  C53   113.16  3.000
 CDN  H552  C55  H551  105.88  3.000
 CDN  H552  C55  C56   109.32  3.000
 CDN  H551  C55  C56   109.27  3.000
 CDN  H552  C55  C54   109.56  3.000
 CDN  H551  C55  C54   109.08  3.000
 CDN  C56   C55  C54   113.46  3.000
 CDN  H562  C56  H561  105.99  3.000
 CDN  H562  C56  C57   109.11  3.000
 CDN  H561  C56  C57   109.55  3.000
 CDN  H562  C56  C55   109.44  3.000
 CDN  H561  C56  C55   109.41  3.000
 CDN  C57   C56  C55   113.10  3.000
 CDN  H572  C57  H571  105.95  3.000
 CDN  H572  C57  C58   109.35  3.000
 CDN  H571  C57  C58   109.30  3.000
 CDN  H572  C57  C56   109.41  3.000
 CDN  H571  C57  C56   109.08  3.000
 CDN  C58   C57  C56   113.47  3.000
 CDN  H582  C58  H581  106.04  3.000
 CDN  H582  C58  C59   109.18  3.000
 CDN  H581  C58  C59   109.42  3.000
 CDN  H582  C58  C57   109.38  3.000
 CDN  H581  C58  C57   109.42  3.000
 CDN  C59   C58  C57   113.14  3.000
 CDN  H592  C59  H591  106.01  3.000
 CDN  H592  C59  C60   109.36  3.000
 CDN  H591  C59  C60   109.33  3.000
 CDN  H592  C59  C58   109.31  3.000
 CDN  H591  C59  C58   109.17  3.000
 CDN  C60   C59  C58   113.40  3.000
 CDN  H602  C60  H601  106.05  3.000
 CDN  H602  C60  C61   109.21  3.000
 CDN  H601  C60  C61   109.36  3.000
 CDN  H602  C60  C59   109.36  3.000
 CDN  H601  C60  C59   109.40  3.000
 CDN  C61   C60  C59   113.22  3.000
 CDN  H612  C61  H611  106.03  3.000
 CDN  H612  C61  C62   109.35  3.000
 CDN  H611  C61  C62   109.36  3.000
 CDN  H612  C61  C60   109.28  3.000
 CDN  H611  C61  C60   109.23  3.000
 CDN  C62   C61  C60   113.32  3.000
 CDN  H622  C62  H621  106.03  3.000
 CDN  H622  C62  C63   109.15  3.000
 CDN  H621  C62  C63   109.29  3.000
 CDN  H622  C62  C61   109.40  3.000
 CDN  H621  C62  C61   109.39  3.000
 CDN  C63   C62  C61   113.33  3.000
 CDN  H632  C63  H631  106.03  3.000
 CDN  H632  C63  C64   109.52  3.000
 CDN  H631  C63  C64   109.73  3.000
 CDN  H632  C63  C62   109.26  3.000
 CDN  H631  C63  C62   109.21  3.000
 CDN  C64   C63  C62   112.86  3.000
 CDN  H643  C64  H642  107.51  3.000
 CDN  H643  C64  H641  107.55  3.000
 CDN  H642  C64  H641  107.62  3.000
 CDN  H643  C64  C63   111.03  3.000
 CDN  H642  C64  C63   111.25  3.000
 CDN  H641  C64  C63   111.68  3.000
 CDN  OA3   PA1  OA4   120.13  3.000
 CDN  OA3   PA1  OA2   107.62  3.000
 CDN  OA4   PA1  OA2   110.48  3.000
 CDN  OA3   PA1  OA5   106.76  3.000
 CDN  OA4   PA1  OA5   111.94  3.000
 CDN  OA2   PA1  OA5    97.44  3.000
 CDN  CA3   OA5  PA1   122.22  3.000
 CDN  HA22  CA2  HA21  107.29  3.000
 CDN  HA22  CA2  OA2   110.82  3.000
 CDN  HA21  CA2  OA2   105.60  3.000
 CDN  HA22  CA2  C1    109.95  3.000
 CDN  HA21  CA2  C1    108.74  3.000
 CDN  OA2   CA2  C1    114.12  3.000
 CDN  HA32  CA3  HA31  107.47  3.000
 CDN  HA32  CA3  CA4   110.32  3.000
 CDN  HA31  CA3  CA4   108.75  3.000
 CDN  HA32  CA3  OA5   105.99  3.000
 CDN  HA31  CA3  OA5   111.29  3.000
 CDN  CA4   CA3  OA5   112.86  3.000
 CDN  HA41  CA4  OA6   111.02  3.000
 CDN  HA41  CA4  CA6   106.97  3.000
 CDN  OA6   CA4  CA6   111.74  3.000
 CDN  HA41  CA4  CA3   108.13  3.000
 CDN  OA6   CA4  CA3   107.17  3.000
 CDN  CA6   CA4  CA3   111.79  3.000
 CDN  HA62  CA6  HA61  106.52  3.000
 CDN  HA62  CA6  OA8   111.24  3.000
 CDN  HA61  CA6  OA8   111.42  3.000
 CDN  HA62  CA6  CA4   108.74  3.000
 CDN  HA61  CA6  CA4   109.53  3.000
 CDN  OA8   CA6  CA4   109.32  3.000
 CDN  CA7   OA8  CA6   115.24  3.000
 CDN  HA91  OA9  CA7   109.01  3.000
 CDN  HA71  CA7  C31   110.16  3.000
 CDN  HA71  CA7  OA9   104.72  3.000
 CDN  C31   CA7  OA9   112.94  3.000
 CDN  HA71  CA7  OA8   109.83  3.000
 CDN  C31   CA7  OA8   106.99  3.000
 CDN  OA9   CA7  OA8   112.21  3.000
 CDN  H312  C31  H311  106.48  3.000
 CDN  H312  C31  C32   109.76  3.000
 CDN  H311  C31  C32   109.49  3.000
 CDN  H312  C31  CA7   108.89  3.000
 CDN  H311  C31  CA7   108.49  3.000
 CDN  C32   C31  CA7   113.48  3.000
 CDN  H322  C32  H321  106.25  3.000
 CDN  H322  C32  C33   109.35  3.000
 CDN  H321  C32  C33   109.09  3.000
 CDN  H322  C32  C31   109.65  3.000
 CDN  H321  C32  C31   109.98  3.000
 CDN  C33   C32  C31   112.34  3.000
 CDN  H332  C33  H331  106.00  3.000
 CDN  H332  C33  C34   109.31  3.000
 CDN  H331  C33  C34   109.42  3.000
 CDN  H332  C33  C32   109.17  3.000
 CDN  H331  C33  C32   109.56  3.000
 CDN  C34   C33  C32   113.14  3.000
 CDN  H342  C34  H341  106.01  3.000
 CDN  H342  C34  C35   109.37  3.000
 CDN  H341  C34  C35   109.28  3.000
 CDN  H342  C34  C33   109.41  3.000
 CDN  H341  C34  C33   109.32  3.000
 CDN  C35   C34  C33   113.20  3.000
 CDN  H352  C35  H351  105.99  3.000
 CDN  H352  C35  C36   109.32  3.000
 CDN  H351  C35  C36   109.38  3.000
 CDN  H352  C35  C34   109.23  3.000
 CDN  H351  C35  C34   109.39  3.000
 CDN  C36   C35  C34   113.27  3.000
 CDN  H362  C36  H361  105.98  3.000
 CDN  H362  C36  C37   109.31  3.000
 CDN  H361  C36  C37   109.30  3.000
 CDN  H362  C36  C35   109.37  3.000
 CDN  H361  C36  C35   109.31  3.000
 CDN  C37   C36  C35   113.31  3.000
 CDN  H372  C37  H371  105.99  3.000
 CDN  H372  C37  C38   109.34  3.000
 CDN  H371  C37  C38   109.37  3.000
 CDN  H372  C37  C36   109.28  3.000
 CDN  H371  C37  C36   109.37  3.000
 CDN  C38   C37  C36   113.24  3.000
 CDN  H382  C38  H381  105.97  3.000
 CDN  H382  C38  C39   109.29  3.000
 CDN  H381  C38  C39   109.31  3.000
 CDN  H382  C38  C37   109.34  3.000
 CDN  H381  C38  C37   109.31  3.000
 CDN  C39   C38  C37   113.36  3.000
 CDN  H392  C39  H391  105.99  3.000
 CDN  H392  C39  C40   109.36  3.000
 CDN  H391  C39  C40   109.36  3.000
 CDN  H392  C39  C38   109.30  3.000
 CDN  H391  C39  C38   109.36  3.000
 CDN  C40   C39  C38   113.22  3.000
 CDN  H402  C40  H401  105.95  3.000
 CDN  H402  C40  C41   109.23  3.000
 CDN  H401  C40  C41   109.24  3.000
 CDN  H402  C40  C39   109.36  3.000
 CDN  H401  C40  C39   109.36  3.000
 CDN  C41   C40  C39   113.42  3.000
 CDN  H412  C41  H411  106.03  3.000
 CDN  H412  C41  C42   109.63  3.000
 CDN  H411  C41  C42   109.58  3.000
 CDN  H412  C41  C40   109.26  3.000
 CDN  H411  C41  C40   109.32  3.000
 CDN  C42   C41  C40   112.78  3.000
 CDN  H423  C42  H422  107.47  3.000
 CDN  H423  C42  H421  107.61  3.000
 CDN  H422  C42  H421  107.64  3.000
 CDN  H423  C42  C41   111.08  3.000
 CDN  H422  C42  C41   111.14  3.000
 CDN  H421  C42  C41   111.70  3.000
 CDN  CA5   OA6  CA4   116.79  3.000
 CDN  HA7O  OA7  CA5   108.39  3.000
 CDN  HA51  CA5  C11   109.30  3.000
 CDN  HA51  CA5  OA7   104.86  3.000
 CDN  C11   CA5  OA7   112.98  3.000
 CDN  HA51  CA5  OA6   111.24  3.000
 CDN  C11   CA5  OA6   106.74  3.000
 CDN  OA7   CA5  OA6   111.77  3.000
 CDN  H112  C11  H111  106.60  3.000
 CDN  H112  C11  C12   110.31  3.000
 CDN  H111  C11  C12   109.27  3.000
 CDN  H112  C11  CA5   109.12  3.000
 CDN  H111  C11  CA5   108.49  3.000
 CDN  C12   C11  CA5   112.84  3.000
 CDN  H122  C12  H121  106.11  3.000
 CDN  H122  C12  C13   109.10  3.000
 CDN  H121  C12  C13   109.24  3.000
 CDN  H122  C12  C11   109.22  3.000
 CDN  H121  C12  C11   110.07  3.000
 CDN  C13   C12  C11   112.87  3.000
 CDN  H132  C13  H131  106.09  3.000
 CDN  H132  C13  C14   109.63  3.000
 CDN  H131  C13  C14   109.35  3.000
 CDN  H132  C13  C12   109.39  3.000
 CDN  H131  C13  C12   109.43  3.000
 CDN  C14   C13  C12   112.74  3.000
 CDN  H142  C14  H141  106.01  3.000
 CDN  H142  C14  C15   109.18  3.000
 CDN  H141  C14  C15   109.27  3.000
 CDN  H142  C14  C13   109.03  3.000
 CDN  H141  C14  C13   109.45  3.000
 CDN  C15   C14  C13   113.62  3.000
 CDN  H152  C15  H151  106.13  3.000
 CDN  H152  C15  C16   109.49  3.000
 CDN  H151  C15  C16   109.32  3.000
 CDN  H152  C15  C14   109.47  3.000
 CDN  H151  C15  C14   109.28  3.000
 CDN  C16   C15  C14   112.92  3.000
 CDN  H162  C16  H161  106.03  3.000
 CDN  H162  C16  C17   109.21  3.000
 CDN  H161  C16  C17   109.25  3.000
 CDN  H162  C16  C15   109.14  3.000
 CDN  H161  C16  C15   109.37  3.000
 CDN  C17   C16  C15   113.57  3.000
 CDN  H172  C17  H171  106.11  3.000
 CDN  H172  C17  C18   109.41  3.000
 CDN  H171  C17  C18   109.35  3.000
 CDN  H172  C17  C16   109.43  3.000
 CDN  H171  C17  C16   109.27  3.000
 CDN  C18   C17  C16   113.04  3.000
 CDN  H182  C18  H181  106.04  3.000
 CDN  H182  C18  C19   109.25  3.000
 CDN  H181  C18  C19   109.24  3.000
 CDN  H182  C18  C17   109.23  3.000
 CDN  H181  C18  C17   109.33  3.000
 CDN  C19   C18  C17   113.48  3.000
 CDN  H192  C19  H191  106.09  3.000
 CDN  H192  C19  C20   109.38  3.000
 CDN  H191  C19  C20   109.36  3.000
 CDN  H192  C19  C18   109.38  3.000
 CDN  H191  C19  C18   109.27  3.000
 CDN  C20   C19  C18   113.13  3.000
 CDN  H202  C20  H201  106.05  3.000
 CDN  H202  C20  C21   109.28  3.000
 CDN  H201  C20  C21   109.24  3.000
 CDN  H202  C20  C19   109.28  3.000
 CDN  H201  C20  C19   109.33  3.000
 CDN  C21   C20  C19   113.40  3.000
 CDN  H212  C21  H211  106.07  3.000
 CDN  H212  C21  C22   109.38  3.000
 CDN  H211  C21  C22   109.35  3.000
 CDN  H212  C21  C20   109.34  3.000
 CDN  H211  C21  C20   109.27  3.000
 CDN  C22   C21  C20   113.19  3.000
 CDN  H222  C22  H221  106.03  3.000
 CDN  H222  C22  C23   109.26  3.000
 CDN  H221  C22  C23   109.17  3.000
 CDN  H222  C22  C21   109.33  3.000
 CDN  H221  C22  C21   109.38  3.000
 CDN  C23   C22  C21   113.41  3.000
 CDN  H232  C23  H231  106.04  3.000
 CDN  H232  C23  C24   109.71  3.000
 CDN  H231  C23  C24   109.51  3.000
 CDN  H232  C23  C22   109.27  3.000
 CDN  H231  C23  C22   109.26  3.000
 CDN  C24   C23  C22   112.83  3.000
 CDN  H243  C24  H242  107.51  3.000
 CDN  H243  C24  H241  107.57  3.000
 CDN  H242  C24  H241  107.61  3.000
 CDN  H243  C24  C23   111.01  3.000
 CDN  H242  C24  C23   111.26  3.000
 CDN  H241  C24  C23   111.68  3.000
 CDN  CA2   OA2  PA1   119.79  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
 CDN  Var_01  CB4   CB3  OB5  PB2   167.43  30.0  3
 CDN  Var_02  C1    CB2  OB2  PB2   167.13  30.0  3
 CDN  Var_03  C73   C72  C71  CB7   179.80  30.0  3
 CDN  Var_04  C74   C73  C72  C71  -176.35  30.0  3
 CDN  Var_05  C75   C74  C73  C72  -179.32  30.0  3
 CDN  Var_06  C53   C52  C51  CB5  -170.52  30.0  3
 CDN  Var_07  C54   C53  C52  C51  -177.12  30.0  3
 CDN  Var_08  C55   C54  C53  C52  -174.54  30.0  3
 CDN  Var_09  C56   C55  C54  C53  -177.99  30.0  3
 CDN  Var_10  C57   C56  C55  C54  -175.49  30.0  3
 CDN  Var_11  C58   C57  C56  C55  -179.00  30.0  3
 CDN  Var_12  C59   C58  C57  C56  -177.76  30.0  3
 CDN  Var_13  C60   C59  C58  C57  -179.71  30.0  3
 CDN  Var_14  C61   C60  C59  C58  -178.99  30.0  3
 CDN  Var_15  C62   C61  C60  C59  -179.85  30.0  3
 CDN  Var_16  C63   C62  C61  C60  -179.36  30.0  3
 CDN  Var_17  C64   C63  C62  C61  -179.64  30.0  3
 CDN  Var_18  CA4   CA3  OA5  PA1   -76.27  30.0  3
 CDN  Var_19  C33   C32  C31  CA7   179.40  30.0  3
 CDN  Var_20  C34   C33  C32  C31   179.32  30.0  3
 CDN  Var_21  C35   C34  C33  C32  -178.88  30.0  3
 CDN  Var_22  C36   C35  C34  C33   179.71  30.0  3
 CDN  Var_23  C37   C36  C35  C34  -179.51  30.0  3
 CDN  Var_24  C38   C37  C36  C35   179.85  30.0  3
 CDN  Var_25  C39   C38  C37  C36  -179.83  30.0  3
 CDN  Var_26  C40   C39  C38  C37   179.91  30.0  3
 CDN  Var_27  C41   C40  C39  C38  -179.97  30.0  3
 CDN  Var_28  C42   C41  C40  C39   179.82  30.0  3
 CDN  Var_29  C13   C12  C11  CA5  -178.63  30.0  3
 CDN  Var_30  C14   C13  C12  C11  -175.65  30.0  3
 CDN  Var_31  C15   C14  C13  C12  -179.67  30.0  3
 CDN  Var_32  C16   C15  C14  C13  -177.47  30.0  3
 CDN  Var_33  C17   C16  C15  C14   179.70  30.0  3
 CDN  Var_34  C18   C17  C16  C15  -179.03  30.0  3
 CDN  Var_35  C19   C18  C17  C16   179.64  30.0  3
 CDN  Var_36  C20   C19  C18  C17  -179.64  30.0  3
 CDN  Var_37  C21   C20  C19  C18   179.81  30.0  3
 CDN  Var_38  C22   C21  C20  C19  -179.76  30.0  3
 CDN  Var_39  C23   C22  C21  C20  -179.86  30.0  3
 CDN  Var_40  C24   C23  C22  C21  -179.59  30.0  3
 CDN  Var_41  HB61  CB6  OB8  CB7   136.00  30.0  2
 CDN  Var_42  H751  C75  C74  C73  -179.57  30.0  3
 CDN  Var_43  H641  C64  C63  C62  -179.37  30.0  3
 CDN  Var_44  HA21  CA2  OA2  PA1   165.32  30.0  3
 CDN  Var_45  HA61  CA6  OA8  CA7    68.35  30.0  1
 CDN  Var_46  H421  C42  C41  C40  -179.84  30.0  3
 CDN  Var_47  H241  C24  C23  C22  -179.47  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
 CDN  chir_02  C1   O1   CB2  CA2  negativ
 CDN  chir_03  CB4  CB3  CB6  OB6  negativ
 CDN  chir_04  CB7  OB8  OB9  C71  positiv
 CDN  chir_05  CB5  OB7  OB6  C51  positiv
 CDN  chir_07  CA4  CA3  CA6  OA6  negativ
 CDN  chir_08  CA7  OA8  OA9  C31  positiv
 CDN  chir_09  CA5  OA6  OA7  C11  positiv

