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[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate ID: AN-41693
CAS:56-65-5
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(OP(=O)(OP(=O)(O)O)O)O	5957
FORMULA: C10H16N5O13P3
MASS: 507.1810
EXACT MASS: 506.9957455
INTERATOMIC DISTANCES

              P   1      P   2      P   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
   P   2    1.7321     0.0000 
   P   3    3.4642     1.7321     0.0000 
   O   4    3.5128     5.2444     6.9763     0.0000 
   O   5    4.8529     6.3805     7.9919     2.5876     0.0000 
   O   6    2.9190     4.2789     5.8392     2.5876     2.1756     0.0000 
   O   7    1.0000     2.6458     4.3590     2.6766     3.8542     1.9908 
   O   8    1.0000     1.0000     2.6458     4.4176     5.8521     3.8831 
   O   9    1.0000     1.5060     3.0880     4.0853     4.9099     2.7808 
   O  10    1.0000     2.3941     4.0576     3.1607     4.9995     3.3629 
   O  11    2.6458     1.0001     1.0000     6.1232     7.0125     4.8517 
   O  12    2.3942     0.9999     1.5060     5.8232     7.2153     5.1718 
   O  13    1.5060     1.0000     2.3942     4.8061     5.6000     3.4452 
   O  14    4.3590     2.6458     1.0000     7.8641     8.9759     6.8304 
   O  15    4.0577     2.3943     1.0000     7.5156     8.2396     6.0641 
   O  16    3.0880     1.5059     1.0000     6.5463     7.8644     5.7810 
   N  17    5.2267     6.9460     8.6703     1.7821     2.1755     3.5202 
   N  18    6.8331     8.5481    10.2689     3.3813     3.0782     4.9129 
   N  19    5.4720     7.1781     8.8942     2.1935     3.9113     4.7032 
   N  20    7.1956     8.8920    10.6000     3.8947     5.1422     6.3086 
   N  21    8.3098    10.0398    11.7704     4.8170     5.2094     6.8567 
   C  22    4.0554     5.6742     7.3449     1.6180     1.0000     1.7820 
   C  23    3.0883     4.6797     6.3452     1.6179     1.7820     1.0001 
   C  24    4.2636     5.9717     7.6905     1.0000     1.7820     2.5877 
   C  25    2.6457     4.3589     6.0828     1.0000     2.5877     1.7821 
   C  26    1.7320     3.4640     5.1961     1.7820     3.5202     2.1756 
   C  27    5.6730     7.4047     9.1366     2.1714     3.1697     4.3633 
   C  28    6.0222     7.7134     9.4195     2.7054     2.0931     3.9416 
   C  29    6.6498     8.3818    10.1138     3.1378     3.6047     5.1319 
   C  30    7.3496     9.0760    10.8042     3.8823     4.6034     6.0594 
   C  31    6.3039     7.9777     9.6721     3.1683     4.8472     5.7009 
   H  32    4.6367     6.2765     7.9555     1.8211     0.9063     2.3794 
   H  33    3.5467     5.0495     6.6645     2.1026     1.3313     0.9063 
   H  34    4.7176     6.3959     8.0969     1.6153     1.3312     2.6833 
   H  35    2.6332     4.3642     6.0958     0.9063     3.0990     2.3794 
   H  36    1.4155     3.1021     4.8211     2.2510     4.1398     2.7118 
   H  37    2.1829     3.8917     5.6149     1.4933     3.6583     2.6442 
   H  38    4.8560     6.2832     7.8342     3.0317     0.6201     2.0051 
   H  39    3.4691     4.7190     6.2051     3.0316     2.0050     0.6200 
   H  40    6.0760     7.7264     9.4062     2.9613     1.7094     3.7514 
   H  41    6.3225     7.9510     9.6158     3.4237     5.3269     6.0030 
   H  42    8.7608    10.4850    12.2114     5.2979     5.8177     7.4212 
   H  43    8.4892    10.2211    11.9530     4.9767     5.0504     6.8358 
   H  44    1.4157     2.0847     3.5620     3.9265     4.4462     2.2801 
   H  45    2.3797     1.4157     2.0847     5.6359     7.2296     5.2714 
   H  46    3.9142     2.3797     1.4157     7.2844     7.8361     5.6649 
   H  47    4.8708     3.1408     1.4157     8.3834     9.3839     7.2209 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   O   9    1.4142     1.4142     0.0000 
   O  10    1.4143     1.4142     2.0000     0.0000 
   O  11    3.4642     2.0001     2.1298     3.3859     0.0000 
   O  12    3.3859     1.4142     2.4495     2.7320     1.4142     0.0000 
   O  13    2.1298     1.4142     0.7321     2.4495     1.4142     1.9999 
   O  14    5.2916     3.4642     4.0665     4.8440     2.0000     2.1298 
   O  15    4.8441     3.3860     3.4642     4.7884     1.4142     2.4495 
   O  16    4.0665     2.1298     3.0119     3.4641     1.4142     0.7321 
   N  17    4.3155     6.1656     5.6769     4.9409     7.7768     7.5777 
   N  18    5.9103     7.7749     7.2518     6.5418     9.3643     9.1871 
   N  19    4.7679     6.2572     6.1790     4.8690     8.1177     7.5993 
   N  20    6.4995     7.9567     7.9110     6.5552     9.8401     9.2746 
   N  21    7.4922     9.1637     8.8958     7.8086    10.9372    10.5377 
   C  22    3.0608     5.0521     4.2636     4.0883     6.3929     6.4465 
   C  23    2.0885     4.0882     3.2637     3.2286     5.3932     5.4702 
   C  24    3.3318     5.2207     4.6809     4.0555     6.7872     6.6349 
   C  25    1.7320     3.6055     3.1196     2.5036     5.1961     5.0195 
   C  26    0.9999     2.6457     2.3941     1.5060     4.3589     4.0575 
   C  27    4.8466     6.5481     6.2513     5.2238     8.2936     7.9378 
   C  28    5.0677     6.9895     6.3686     5.8289     8.4936     8.4034 
   C  29    5.7985     7.5377     7.1924     6.2217     9.2570     8.9316 
   C  30    6.5575     8.1874     7.9676     6.8228     9.9857     9.5540 
   C  31    5.6666     7.0263     7.0663     5.6168     8.9398     8.3218 
   H  32    3.6491     5.6286     4.8779     4.6048     7.0077     7.0307 
   H  33    2.5548     4.5422     3.5800     3.7871     5.6888     5.8922 
   H  34    3.7514     5.6954     5.0423     4.5921     7.1678     7.1068 
   H  35    1.8700     3.5172     3.2819     2.2577     5.2652     4.9196 
   H  36    1.0812     2.1996     2.2716     0.9207     4.0507     3.5869 
   H  37    1.5968     2.9967     2.9527     1.6769     4.8282     4.3801 
   H  38    3.8748     5.8435     4.7858     5.1243     6.8417     7.1647 
   H  39    2.5782     4.4070     3.2133     3.9679     5.2073     5.6469 
   H  40    5.0941     7.0629     6.3269     5.9839     8.4563     8.4698 
   H  41    5.7676     6.9774     7.1413     5.5634     8.9306     8.2229 
   H  42    7.9732     9.5881     9.3832     8.2134    11.3991    10.9453 
   H  43    7.6306     9.3758     9.0176     8.0510    11.0921    10.7670 
   H  44    1.3895     2.0194     0.6199     2.3716     2.5717     3.0525 
   H  45    3.3757     1.3895     2.6778     2.4809     2.0195     0.6200 
   H  46    4.6095     3.3756     3.1995     4.7334     1.3894     2.6777 
   H  47    5.7745     4.0131     4.4929     5.4094     2.3716     2.7204 

              O  13      O  14      O  15      O  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.3859     0.0000 
   O  15    2.7321     1.4142     0.0000 
   O  16    2.4495     1.4142     2.0000     0.0000 
   N  17    6.4087     9.5849     9.1404     8.2947     0.0000 
   N  18    7.9836    11.1897    10.7150     9.9039     1.6094     0.0000 
   N  19    6.8776     9.7117     9.5294     8.3310     1.8228     2.5576 
   N  20    8.6092    11.3970    11.2531    10.0044     2.9792     2.6956 
   N  21    9.6203    12.6278    12.3324    11.2692     3.3393     2.1710 
   C  22    4.9835     8.3082     7.6905     7.1240     1.7820     3.1328 
   C  23    3.9845     7.3101     6.6963     6.1387     2.5876     4.0686 
   C  24    5.4129     8.6152     8.1450     7.3449     1.0000     2.5787 
   C  25    3.8476     7.0000     6.5724     5.7274     2.5876     4.1897 
   C  26    3.0880     6.0827     5.7616     4.7753     3.5202     5.1296 
   C  27    6.9750    10.0086     9.6870     8.6670     0.9941     1.6117 
   C  28    7.0977    10.3592     9.8226     9.1088     0.9940     0.9940 
   C  29    7.9205    10.9948    10.6426     9.6599     1.6117     0.9941 
   C  30    8.6872    11.6510    11.3869    10.2859     2.5576     1.8228 
   C  31    7.7482    10.4488    10.3540     9.0494     2.6956     2.9792 
   H  32    5.5998     8.9147     8.3096     7.7156     1.3313     2.5379 
   H  33    4.2751     7.6464     6.9366     6.5356     2.6833     4.0186 
   H  34    5.7713     9.0412     8.4967     7.8056     0.9064     2.2489 
   H  35    3.9863     6.9711     6.6679     5.6443     2.6833     4.2864 
   H  36    2.8949     5.6637     5.4647     4.3154     4.0269     5.6313 
   H  37    3.6202     6.4608     6.2405     5.1097     3.2751     4.8696 
   H  38    5.4427     8.8285     8.0102     7.7838     2.7929     3.6540 
   H  39    3.8277     7.2036     6.3450     6.2249     3.6990     4.9612 
   H  40    7.0468    10.3655     9.7495     9.1597     1.4478     1.4478 
   H  41    7.7989    10.3524    10.3418     8.9429     3.2152     3.5979 
   H  42   10.1030    13.0499    12.8015    11.6774     3.9013     2.7901 
   H  43    9.7474    12.8341    12.4735    11.4961     3.3657     1.9729 
   H  44    1.1722     4.5565     3.8121     3.5838     5.4071     6.9470 
   H  45    2.3716     2.5718     3.0526     1.1722     7.4115     9.0166 
   H  46    2.4809     2.0195     0.6200     2.3716     8.8548    10.4084 
   H  47    3.7853     0.6200     1.3894     2.0195    10.0846    11.6840 

              N  19      N  20      N  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20    1.7320     0.0000 
   N  21    3.0000     1.7320     0.0000 
   C  22    3.2529     4.7005     5.0948     0.0000 
   C  23    3.7037     5.3135     5.9239     1.0000     0.0000 
   C  24    2.2532     3.7443     4.3137     1.0000     1.6180     0.0000 
   C  25    3.1861     4.8942     5.7785     1.6181     1.0000     1.6181 
   C  26    3.7897     5.5214     6.5811     2.5876     1.7820     2.5877 
   C  27    1.0000     2.0000     2.6457     2.7054     3.3841     1.7763 
   C  28    2.5962     3.3000     3.1210     2.1714     3.1372     1.7763 
   C  29    1.7320     1.7320     1.7320     3.3830     4.1925     2.5818 
   C  30    2.0000     1.0000     1.0000     4.3396     5.0959     3.4782 
   C  31    1.0000     1.0000     2.6457     4.2390     4.7019     3.2418 
   H  32    3.0104     4.3092     4.5568     0.6200     1.6153     0.9064 
   H  33    4.0414     5.5640     6.0012     0.9064     0.6200     1.8211 
   H  34    2.5800     3.8781     4.1897     0.9063     1.8210     0.6200 
   H  35    2.8979     4.6296     5.6768     2.1027     1.6153     1.8211 
   H  36    4.0760     5.7919     6.9641     3.2016     2.3986     3.1347 
   H  37    3.2899     5.0128     6.1670     2.6728     2.0508     2.4337 
   H  38    4.5080     5.7621     5.8026     1.4158     1.9173     2.3267 
   H  39    5.0559     6.5925     6.9955     1.9172     1.4158     2.8491 
   H  40    3.1774     3.9140     3.6188     2.0634     3.0632     1.9693 
   H  41    1.4157     1.4158     3.1407     4.6493     5.0136     3.6503 
   H  42    3.3533     1.8397     0.6200     5.6711     6.4745     4.8580 
   H  43    3.3533     2.2901     0.6201     5.0555     5.9424     4.3636 
   H  44    6.0844     7.8085     8.6880     3.8824     2.8941     4.4074 
   H  45    7.2934     8.9370    10.2638     6.4059     5.4574     6.5008 
   H  46    9.3541    11.0848    12.0948     7.3410     6.3574     7.8554 
   H  47   10.2700    11.9644    13.1672     8.7548     7.7548     9.1059 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    3.1373     3.9417     0.0000 
   C  28    3.3841     4.3633     1.6095     0.0000 
   C  29    4.0730     4.9180     1.0000     1.6095     0.0000 
   C  30    4.8625     5.6268     1.7320     2.5962     1.0000     0.0000 
   C  31    4.1480     4.6729     1.7320     3.3000     2.0000     1.7320 
   H  32    2.1027     3.0990     2.3146     1.5623     2.8737     3.8554 
   H  33    1.6153     2.3794     3.5818     3.0411     4.2883     5.2396 
   H  34    2.1027     3.0990     1.8809     1.3264     2.4839     3.4527 
   H  35    0.6200     0.9064     3.0410     3.5817     4.0237     4.7205 
   H  36    1.5967     0.6200     4.3518     4.9086     5.3447     5.9892 
   H  37    1.0812     0.6201     3.5578     4.1887     4.5527     5.1925 
   H  38    2.8492     3.6992     3.7869     2.6816     4.2178     5.2173 
   H  39    2.3266     2.7929     4.6094     3.9699     5.2951     6.2566 
   H  40    3.4888     4.4876     2.2073     0.6200     2.2073     3.1774 
   H  41    4.3614     4.7677     2.2900     3.8842     2.6199     2.2900 
   H  42    6.2761     7.0405     3.1407     3.7333     2.2900     1.4158 
   H  43    5.9012     6.7575     2.8292     2.9651     1.8397     1.4158 
   H  44    2.9307     2.3796     6.0586     6.0302     6.9661     7.7885 
   H  45    4.9044     3.9142     7.6997     8.2769     8.6988     9.2715 
   H  46    6.3170     5.5658     9.4507     9.4941    10.3880    11.1664 
   H  47    7.4969     6.6018    10.5388    10.8349    11.5196    12.1960 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    3.9583     0.0000 
   H  33    5.0396     1.4809     0.0000 
   H  34    3.5224     0.4370     1.8120     0.0000 
   H  35    3.8067     2.4949     2.2248     2.3961     0.0000 
   H  36    4.8906     3.6991     2.9893     3.6739     1.3449     0.0000 
   H  37    4.1302     3.0967     2.6708     3.0092     0.6136     0.7971 
   H  38    5.4546     1.4982     1.3374     1.9325     3.4162     4.3147 
   H  39    6.0555     2.4418     1.0286     2.8113     2.9397     3.3317 
   H  40    3.9140     1.4509     2.8468     1.3926     3.7825     5.0663 
   H  41    0.6200     4.4260     5.4031     3.9957     3.9482     4.9092 
   H  42    2.8292     5.1463     6.5771     4.7690     6.1341     7.3926 
   H  43    3.1408     4.4824     5.9553     4.1525     5.8632     7.1808 
   H  44    7.0109     4.5022     3.1302     4.7087     3.2051     2.4182 
   H  45    7.9678     6.9685     5.9264     7.0067     4.7302     3.3853 
   H  46   10.2116     7.9609     6.5536     8.1726     6.4663     5.3294 
   H  47   11.0233     9.3669     8.0603     9.5120     7.4979     6.2071 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.9297     0.0000 
   H  39    3.2453     1.6712     0.0000 
   H  40    4.3961     2.2426     3.6871     0.0000 
   H  41    4.1887     5.9233     6.4007     4.4924     0.0000 
   H  42    6.5971     6.4141     7.5794     4.2377     3.2380     0.0000 
   H  43    6.3869     5.6200     6.9199     3.3884     3.6739     1.0739 
   H  44    2.9853     4.2723     2.6571     5.9383     7.1394     9.1993 
   H  45    4.1576     7.2321     5.7878     8.3881     7.8315    10.6466 
   H  46    6.0819     7.5738     5.9030     9.3882    10.2360    12.5821 
   H  47    7.0035     9.2049     7.5591    10.8172    10.9393    13.5995 

              H  43      H  44      H  45      H  46      H  47
              -------------------------------------------------------
   H  43    0.0000 
   H  44    8.7699     0.0000 
   H  45   10.5236     3.2974     0.0000 
   H  46   12.2079     3.4641     3.2974     0.0000 
   H  47   13.3592     4.9408     3.1850     2.0022     0.0000 



ATOMIC CHARGES
   P   1    0.4834578105
   P   2    0.4918202195
   P   3    0.4808272483
   O   4   -0.3456414187
   O   5   -0.3846533032
   O   6   -0.3864217982
   O   7   -0.2837080565
   O   8   -0.1857769090
   O   9   -0.3022010878
   O  10   -0.2268870270
   O  11   -0.1859020635
   O  12   -0.3019284737
   O  13   -0.2264521506
   O  14   -0.3023250544
   O  15   -0.3023250544
   O  16   -0.2270854870
   N  17   -0.2855124469
   N  18   -0.2305626923
   N  19   -0.2159177310
   N  20   -0.2188452217
   N  21   -0.3413132466
   C  22    0.1285456418
   C  23    0.1135490292
   C  24    0.1666618074
   C  25    0.1134005356
   C  26    0.0878583220
   C  27    0.1673796580
   C  28    0.1004030973
   C  29    0.1472807283
   C  30    0.1471559016
   C  31    0.1204773240
   H  32    0.0665384035
   H  33    0.0647377015
   H  34    0.0866381081
   H  35    0.0646747108
   H  36    0.0592293962
   H  37    0.0592293962
   H  38    0.2100867135
   H  39    0.2100046781
   H  40    0.1029985361
   H  41    0.1048106877
   H  42    0.1437692477
   H  43    0.1437692477
   H  44    0.2220390933
   H  45    0.2220472752
   H  46    0.2220343517
   H  47    0.2220343517


BOND ANGLES
   7    1    8   O3    P   O3    179.974
   7    1    9   O3    P   O3     90.000
   7    1   10   O3    P   O2     90.005
   8    1    9   O3    P   O3     90.000
   8    1   10   O3    P   O2     89.995
   9    1   10   O3    P   O2    179.974
   8    2   11   O3    P   O3    179.974
   8    2   12   O3    P   O3     90.004
   8    2   13   O3    P   O2     90.000
  11    2   12   O3    P   O3     90.000
  11    2   13   O3    P   O2     89.996
  12    2   13   O3    P   O2    179.974
  11    3   14   O3    P   O3    179.974
  11    3   15   O3    P   O3     90.000
  11    3   16   O3    P   O2     90.000
  14    3   15   O3    P   O3     90.000
  14    3   16   O3    P   O2     90.000
  15    3   16   O3    P   O2    179.974
  24    4   25   C3   O3   C3    108.010
  22    5   38   C3   O3   HO    120.001
  23    6   39   C3   O3   HO    119.996
   1    7   26    P   O3   C3    119.996
   1    8    2    P   O3    P    120.000
   1    9   44    P   O3   HO    120.001
   2   11    3    P   O3    P    119.996
   2   12   45    P   O3   HO    120.004
   3   14   47    P   O3   HO    119.994
   3   15   46    P   O3   HO    119.994
  24   17   27   C3  Nar  Car    125.944
  24   17   28   C3  Nar  Car    125.953
  27   17   28  Car  Nar  Car    108.103
  28   18   29  Car  Nar  Car    108.103
  27   19   31  Car  Nar  Car    119.999
  30   20   31  Car  Nar  Car    120.001
  30   21   42  Car  Npl   HC    120.002
  30   21   43  Car  Npl   HC    119.997
  42   21   43   HC  Npl   HC    120.001
   5   22   23   O3   C3   C3    126.002
   5   22   24   O3   C3   C3    125.998
   5   22   32   O3   C3   HC     62.995
  23   22   24   C3   C3   C3    108.000
  23   22   32   C3   C3   HC    171.003
  24   22   32   C3   C3   HC     63.003
   6   23   22   O3   C3   C3    125.997
   6   23   25   O3   C3   C3    125.999
   6   23   33   O3   C3   HC     62.993
  22   23   25   C3   C3   C3    108.004
  22   23   33   C3   C3   HC     63.003
  25   23   33   C3   C3   HC    171.008
   4   24   17   O3   C3  Nar    126.009
   4   24   22   O3   C3   C3    107.992
   4   24   34   O3   C3   HC    170.986
  17   24   22  Nar   C3   C3    125.998
  17   24   34  Nar   C3   HC     63.005
  22   24   34   C3   C3   HC     62.994
   4   25   23   O3   C3   C3    107.994
   4   25   26   O3   C3   C3    126.008
   4   25   35   O3   C3   HC     62.999
  23   25   26   C3   C3   C3    125.998
  23   25   35   C3   C3   HC    170.993
  26   25   35   C3   C3   HC     63.009
   7   26   25   O3   C3   C3    120.001
   7   26   36   O3   C3   HC     80.007
   7   26   37   O3   C3   HC    160.006
  25   26   36   C3   C3   HC    159.992
  25   26   37   C3   C3   HC     79.993
  36   26   37   HC   C3   HC     79.999
  17   27   19  Nar  Car  Nar    132.151
  17   27   29  Nar  Car  Car    107.848
  19   27   29  Nar  Car  Car    120.001
  17   28   18  Nar  Car  Nar    108.098
  17   28   40  Nar  Car   HC    125.951
  18   28   40  Nar  Car   HC    125.951
  18   29   27  Nar  Car  Car    107.848
  18   29   30  Nar  Car  Car    132.151
  27   29   30  Car  Car  Car    120.001
  20   30   21  Nar  Car  Npl    120.001
  20   30   29  Nar  Car  Car    119.999
  21   30   29  Npl  Car  Car    120.001
  19   31   20  Nar  Car  Nar    120.001
  19   31   41  Nar  Car   HC    119.998
  20   31   41  Nar  Car   HC    120.002


TORSION ANGLES
   8    1    7   26    179.974
   9    1    7   26    179.974
  10    1    7   26      0.026
   7    1    8    2      0.026
   9    1    8    2      0.026
  10    1    8    2    179.974
   7    1    9   44      0.026
   8    1    9   44    179.974
  10    1    9   44    179.974
  11    2    8    1      0.026
  12    2    8    1    179.974
  13    2    8    1      0.026
   8    2   11    3    179.974
  12    2   11    3      0.026
  13    2   11    3    179.974
   8    2   12   45      0.026
  11    2   12   45    179.974
  13    2   12   45    179.974
  14    3   11    2      0.026
  15    3   11    2    179.974
  16    3   11    2      0.026
  11    3   14   47    179.974
  15    3   14   47      0.026
  16    3   14   47    179.974
  11    3   15   46      0.026
  14    3   15   46    179.974
  16    3   15   46      0.026
  25    4   24   17    179.974
  25    4   24   22      0.026
  25    4   24   34      0.026
  24    4   25   23      0.026
  24    4   25   26    179.974
  24    4   25   35    179.974
  23   22    5   38      0.026
  24   22    5   38    179.974
  32   22    5   38    179.974
  22   23    6   39      0.026
  25   23    6   39    179.974
  33   23    6   39      0.026
   1    7   26   25    179.974
   1    7   26   36      0.026
   1    7   26   37      0.026
   4   24   17   27      0.026
   4   24   17   28    179.974
  22   24   17   27    179.974
  22   24   17   28      0.026
  34   24   17   27    179.974
  34   24   17   28      0.026
  24   17   27   19      0.026
  24   17   27   29    179.974
  28   17   27   19    179.974
  28   17   27   29      0.026
  24   17   28   18    179.974
  24   17   28   40      0.026
  27   17   28   18      0.026
  27   17   28   40    179.974
  29   18   28   17      0.026
  29   18   28   40    179.974
  28   18   29   27      0.026
  28   18   29   30    179.974
  31   19   27   17    179.974
  31   19   27   29      0.026
  27   19   31   20      0.026
  27   19   31   41    179.974
  31   20   30   21    179.974
  31   20   30   29      0.026
  30   20   31   19      0.026
  30   20   31   41    179.974
  42   21   30   20      0.026
  42   21   30   29    179.974
  43   21   30   20    179.974
  43   21   30   29      0.026
   5   22   23    6      0.026
   5   22   23   25    179.974
   5   22   23   33      0.026
  24   22   23    6    179.974
  24   22   23   25      0.026
  24   22   23   33    179.974
  32   22   23    6    179.974
  32   22   23   25      0.026
  32   22   23   33    179.974
   5   22   24    4    179.974
   5   22   24   17      0.026
   5   22   24   34      0.026
  23   22   24    4      0.026
  23   22   24   17    179.974
  23   22   24   34    179.974
  32   22   24    4    179.974
  32   22   24   17      0.026
  32   22   24   34      0.026
   6   23   25    4    179.974
   6   23   25   26      0.026
   6   23   25   35    179.974
  22   23   25    4      0.026
  22   23   25   26    179.974
  22   23   25   35      0.026
  33   23   25    4      0.026
  33   23   25   26    179.974
  33   23   25   35      0.026
   4   25   26    7    179.974
   4   25   26   36      0.026
   4   25   26   37      0.026
  23   25   26    7      0.026
  23   25   26   36    179.974
  23   25   26   37    179.974
  35   25   26    7    179.974
  35   25   26   36      0.026
  35   25   26   37      0.026
  17   27   29   18      0.026
  17   27   29   30    179.974
  19   27   29   18    179.974
  19   27   29   30      0.026
  18   29   30   20    179.974
  18   29   30   21      0.026
  27   29   30   20      0.026
  27   29   30   21    179.974


CHIRAL ATOMS
  27   29   30   21    179.974
  27   29   30   21    179.974
  27   29   30   21    179.974
  27   29   30   21    179.974
  27   29   30   21    179.974
  27   29   30   21    179.974