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[[(2R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
[[(2R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate ID: AN-8224
CAS:56001-37-7
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OC[C@H]1O[C@@H](n2c3[nH]c(nc(=O)c3nc2)N)C(O)C1O)(OP(=O)(OP(=O)(O)O)O)O	3085100
FORMULA: C10H16N5O14P3
MASS: 523.1804
EXACT MASS: 522.9906601
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    3.0883     4.6797     6.3452     0.0000 
   O   5    5.2268     6.9460     8.6704     2.5876     0.0000 
   O   6    3.8233     5.5230     7.2380     2.5877     2.1756     0.0000 
   O   7    1.0000     2.6457     4.3589     2.0886     4.3155     3.1719 
   O   8    1.0001     1.0000     2.6457     4.0882     6.1657     4.6018 
   O   9    1.0001     1.5060     3.0881     3.2637     5.6769     4.5684 
   O  10    1.0000     2.3942     4.0577     3.2285     4.9408     3.2196 
   O  11    8.0881     9.4773    10.9646     5.0948     4.5984     6.5811 
   O  12    2.6457     1.0000     1.0001     5.3931     7.7768     6.4676 
   O  13    2.3942     1.0000     1.5060     5.4702     7.5777     5.9516 
   O  14    1.5060     1.0000     2.3942     3.9845     6.4088     5.2521 
   O  15    4.3589     2.6458     1.0000     7.3101     9.5849     8.0589 
   O  16    4.0577     2.3942     1.0000     6.6963     9.1404     7.8807 
   O  17    3.0880     1.5060     1.0000     6.1387     8.2948     6.6837 
   N  18    4.8530     6.3805     7.9919     1.7821     2.1756     3.5202 
   N  19    6.2813     7.9239     9.5981     3.2529     1.6563     3.7896 
   N  20    5.9892     7.3214     8.7941     3.1329     3.6050     5.1296 
   N  21    7.7879     9.3543    10.9707     4.7005     3.3725     5.5213 
   N  22    7.8667     9.5493    11.2469     4.9227     2.7572     4.8642 
   C  23    4.2636     5.9717     7.6905     1.6181     1.0000     1.7820 
   C  24    3.5128     5.2445     6.9764     1.6181     1.7820     1.0000 
   C  25    4.0554     5.6742     7.3449     1.0000     1.7820     2.5876 
   C  26    2.6458     4.3589     6.0828     1.0000     2.5876     1.7821 
   C  27    1.7321     3.4642     5.1962     1.7820     3.5201     2.1756 
   C  28    5.7937     7.3549     8.9791     2.7054     2.0931     3.9417 
   C  29    4.9972     6.3566     7.8640     2.1714     3.1696     4.3633 
   C  30    6.4203     7.8807     9.4335     3.3830     3.0846     4.9180 
   C  31    7.4002     8.8775    10.4334     4.3396     3.6071     5.6268 
   C  32    7.2799     8.9159    10.5825     4.2390     2.4979     4.6728 
   H  33    4.8953     6.5613     8.2545     1.9419     0.9750     2.6037 
   H  34    4.3345     6.0660     7.7978     2.2990     1.2030     0.9751 
   H  35    4.6367     6.2764     7.9555     1.6153     1.3313     2.6833 
   H  36    2.2405     3.9011     5.6051     0.9064     3.0990     2.3795 
   H  37    1.4156     3.1022     4.8211     2.3986     4.0268     2.4210 
   H  38    2.1829     3.8917     5.6148     2.0509     3.2752     1.6410 
   H  39    5.4300     7.1615     8.8932     3.0318     0.6200     2.0051 
   H  40    3.5084     5.1573     6.8474     2.8491     2.7930     0.6200 
   H  41    4.6230     5.8882     7.3464     2.0634     3.5688     4.4876 
   H  42    6.0277     7.7102     9.4107     3.1062     1.0884     3.2592 
   H  43    1.4158     2.0847     3.5621     2.8940     5.4070     4.5297 
   H  44    8.4797    10.1572    11.8504     5.5170     3.3755     5.4698 
   H  45    7.6658     9.3727    11.0874     4.8269     2.4583     4.4634 
   H  46    2.3796     1.4158     2.0848     5.4574     7.4115     5.6654 
   H  47    4.8708     3.1408     1.4158     7.7549    10.0846     8.6147 
   H  48    3.9142     2.3796     1.4158     6.3574     8.8549     7.7204 

              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     1.4143     0.0000 
   O  10    1.4142     1.4143     2.0000     0.0000 
   O  11    7.1061     9.0741     7.9721     8.3234     0.0000 
   O  12    3.4641     2.0000     2.1297     3.3859     9.9650     0.0000 
   O  13    3.3859     1.4142     2.4495     2.7321    10.3813     1.4142 
   O  14    2.1298     1.4142     0.7321     2.4495     8.5947     1.4142 
   O  15    5.2915     3.4641     4.0665     4.8440    11.9643     2.0000 
   O  16    4.8440     3.3859     3.4642     4.7884    11.0375     1.4143 
   O  17    4.0664     2.1297     3.0120     3.4642    10.9827     1.4142 
   N  18    3.8543     5.8522     4.9099     4.9995     3.3392     7.0124 
   N  19    5.2964     7.2704     6.5156     6.2013     3.0000     8.6441 
   N  20    5.0286     6.9609     5.8154     6.3183     2.1709     7.7943 
   N  21    6.7887     8.7873     7.8889     7.8145     1.7320     9.9895 
   N  22    6.9049     8.8372     8.1802     7.6718     3.4641    10.3093 
   C  23    3.3318     5.2208     4.6808     4.0554     4.8169     6.7871 
   C  24    2.6767     4.4177     4.0854     3.1607     5.7785     6.1232 
   C  25    3.0608     5.0522     4.2636     4.0882     4.3138     6.3929 
   C  26    1.7321     3.6056     3.1196     2.5036     5.9239     5.1961 
   C  27    1.0000     2.6459     2.3942     1.5060     6.8567     4.3589 
   C  28    4.7938     6.7936     5.8940     5.8646     2.6457     8.0023 
   C  29    4.0346     5.9722     4.8518     5.3295     3.1209     6.8664 
   C  30    5.4279     7.4149     6.3854     6.6082     1.7320     8.4398 
   C  31    6.4043     8.3971     7.3838     7.5501     1.0000     9.4397 
   C  32    6.2932     8.2698     7.4967     7.1967     2.6457     9.6227 
   H  33    3.9207     5.8785     5.1889     4.7962     3.9782     7.3174 
   H  34    3.5228     5.2121     4.9336     3.9033     5.6559     6.9590 
   H  35    3.6492     5.6287     4.8779     4.6047     3.9588     7.0076 
   H  36    1.2582     3.2338     2.5782     2.3222     6.0012     4.6883 
   H  37    1.0812     2.1998     2.2716     0.9207     7.4766     4.0507 
   H  38    1.5968     2.9968     2.9527     1.6768     6.9866     4.8281 
   H  39    4.5737     6.3287     5.9687     5.0343     5.1096     8.0325 
   H  40    2.9940     4.2016     4.3381     2.7926     7.1432     6.1271 
   H  41    3.6990     5.5733     4.3832     5.0528     3.6187     6.3466 
   H  42    5.0654     7.0007     6.3510     5.8592     3.6200     8.4785 
   H  43    1.3894     2.0195     0.6200     2.3716     7.4245     2.5718 
   H  44    7.5143     9.4525     8.7785     8.2915     3.5192    10.9082 
   H  45    6.7293     8.6167     8.0497     7.3980     4.0131    10.1709 
   H  46    3.3756     1.3894     2.6778     2.4809    10.4631     2.0195 
   H  47    5.7745     4.0130     4.4930     5.4095    12.2991     2.3716 
   H  48    4.6094     3.3756     3.1995     4.7334    10.5473     1.3895 

              O  13      O  14      O  15      O  16      O  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.0000     0.0000 
   O  15    2.1298     3.3859     0.0000 
   O  16    2.4495     2.7321     1.4142     0.0000 
   O  17    0.7321     2.4495     1.4142     2.0000     0.0000 
   N  18    7.2154     5.6000     8.9759     8.2397     7.8645     0.0000 
   N  19    8.6754     7.2329    10.5606     9.9291     9.3628     1.8227 
   N  20    8.2396     6.4276     9.7938     8.8741     8.8273     1.6094 
   N  21   10.1697     8.5781    11.9550    11.1984    10.8309     2.9791 
   N  22   10.2507     8.9051    12.1943    11.6184    10.9544     3.5497 
   C  23    6.6349     5.4129     8.6152     8.1450     7.3449     1.7821 
   C  24    5.8232     4.8062     7.8642     7.5156     6.5464     2.5877 
   C  25    6.4465     4.9835     8.3081     7.6905     7.1239     1.0001 
   C  26    5.0196     3.8476     7.0000     6.5724     5.7275     2.5876 
   C  27    4.0576     3.0881     6.0828     5.7617     4.7754     3.5202 
   C  28    8.1716     6.5891     9.9604     9.2337     8.8310     0.9941 
   C  29    7.2629     5.4831     8.8621     7.9922     7.8619     0.9940 
   C  30    8.7528     7.0428    10.4283     9.5921     9.3794     1.6117 
   C  31    9.7435     8.0427    11.4282    10.5868    10.3747     2.5575 
   C  32    9.6740     8.2097    11.5491    10.8931    10.3596     2.6955 
   H  33    7.2876     5.9154     9.2048     8.6349     7.9820     1.2030 
   H  34    6.6062     5.6526     8.6708     8.3560     7.3341     2.7537 
   H  35    7.0307     5.5998     8.9147     8.3096     7.7156     0.9063 
   H  36    4.6346     3.3102     6.5463     6.0423     5.3222     2.6834 
   H  37    3.5870     2.8949     5.6637     5.4648     4.3154     4.1398 
   H  38    4.3801     3.6202     6.4608     6.2405     5.1097     3.6584 
   H  39    7.7287     6.6963     9.7803     9.4177     8.4548     2.7930 
   H  40    5.5079     4.9858     7.6309     7.5406     6.2380     4.0025 
   H  41    6.8196     4.9834     8.3462     7.4348     7.3935     1.4478 
   H  42    8.4136     7.0785    10.3555     9.7994     9.1156     1.9872 
   H  43    3.0526     1.1723     4.5566     3.8122     3.5838     4.4462 
   H  44   10.8656     9.5014    12.8014    12.2088    11.5677     4.0828 
   H  45   10.0301     8.7801    12.0171    11.5077    10.7439     3.6369 
   H  46    0.6199     2.3716     2.5718     3.0526     1.1722     7.2296 
   H  47    2.7204     3.7853     0.6201     1.3894     2.0195     9.3840 
   H  48    2.6778     2.4808     2.0195     0.6201     2.3716     7.8361 

              N  19      N  20      N  21      N  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20    2.5575     0.0000 
   N  21    1.7320     2.6955     0.0000 
   N  22    1.7321     3.9773     1.7321     0.0000 
   C  23    2.1934     3.3813     3.8946     3.6241     0.0000 
   C  24    3.1861     4.1897     4.8942     4.5294     1.0000     0.0000 
   C  25    2.2533     2.5788     3.7443     3.9283     1.0000     1.6180 
   C  26    3.7037     4.0686     5.3135     5.2320     1.6180     1.0000 
   C  27    4.7032     4.9129     6.3085     6.2115     2.5876     1.7820 
   C  28    1.0000     1.6117     2.0000     2.6458     2.1714     3.1373 
   C  29    2.5961     0.9940     3.2999     4.2473     2.7054     3.3841 
   C  30    1.7320     0.9941     1.7320     3.0000     3.1378     4.0730 
   C  31    2.0000     1.8227     1.0000     2.6458     3.8823     4.8625 
   C  32    1.0000     2.9791     1.0000     1.0001     3.1682     4.1480 
   H  33    1.4052     2.6961     3.0645     2.9927     0.8500     1.8444 
   H  34    2.8184     4.3443     4.5491     3.9243     0.9750     0.8500 
   H  35    1.6480     2.4824     3.2109     3.3088     0.9064     1.8211 
   H  36    4.0414     4.0186     5.5640     5.6482     2.1027     1.6153 
   H  37    5.2845     5.5260     6.9098     6.7522     3.1347     2.2509 
   H  38    4.6184     5.1496     6.2874     6.0208     2.4337     1.4934 
   H  39    2.1168     4.2182     3.7667     2.8755     1.4158     1.9172 
   H  40    4.3950     5.6055     6.1270     5.4823     2.3266     1.4157 
   H  41    3.1773     1.4478     3.9139     4.8521     2.9613     3.4888 
   H  42    0.6200     3.0271     2.2901     1.8397     1.8040     2.7555 
   H  43    6.1169     5.2591     7.4204     7.8104     4.4073     3.9264 
   H  44    2.2901     4.3463     1.8397     0.6200     4.2425     5.1491 
   H  45    1.8397     4.2943     2.2901     0.6200     3.4025     4.2375 
   H  46    8.5997     8.3495    10.1485    10.1247     6.5007     5.6359 
   H  47   11.0077    10.1290    12.3606    12.6611     9.1059     8.3835 
   H  48    9.5605     8.3929    10.7742    11.2661     7.8553     7.2844 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.6180     0.0000 
   C  27    2.5875     1.0000     0.0000 
   C  28    1.7764     3.3841     4.3632     0.0000 
   C  29    1.7764     3.1373     3.9416     1.6094     0.0000 
   C  30    2.5819     4.1925     5.1318     1.0000     1.6094     0.0000 
   C  31    3.4783     5.0959     6.0594     1.7320     2.5961     1.0000 
   C  32    3.2418     4.7019     5.7008     1.7320     3.2999     2.0000 
   H  33    0.9751     2.2990     3.2981     1.3389     2.1965     2.3259 
   H  34    1.9418     1.8443     2.6036     3.0369     3.6790     4.0297 
   H  35    0.6200     2.1026     3.0989     1.3264     1.8807     2.2534 
   H  36    1.8211     0.6200     0.9063     3.5818     3.0411     4.2883 
   H  37    3.2016     1.5967     0.6200     4.9755     4.5501     5.7515 
   H  38    2.6728     1.0813     0.6200     4.4103     4.2122     5.2547 
   H  39    2.3266     2.8491     3.6991     2.6816     3.7868     3.6606 
   H  40    3.0316     1.9172     2.0050     4.4980     4.7876     5.4591 
   H  41    1.9694     3.0632     3.7514     2.2072     0.6200     2.2072 
   H  42    2.1272     3.3977     4.3840     1.4158     2.8921     2.2901 
   H  43    3.8823     2.9306     2.3796     5.4383     4.3111     5.8718 
   H  44    4.5193     5.8481     6.8295     3.1408     4.7156     3.3533 
   H  45    3.8574     5.0200     5.9735     2.8292     4.4344     3.3533 
   H  46    6.4059     4.9044     3.9143     8.1608     7.3613     8.8000 
   H  47    8.7548     7.4970     6.6019    10.3739     9.2174    10.8005 
   H  48    7.3410     6.3171     5.5659     8.8289     7.5348     9.1413 

              C  31      C  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   H  33    3.0347     2.4029     0.0000 
   H  34    4.6877     3.6985     1.7046     0.0000 
   H  35    3.0583     2.6441     0.3907     1.8619     0.0000 
   H  36    5.2396     5.0396     2.6625     2.4522     2.3961     0.0000 
   H  37    6.6765     6.2786     3.8800     3.0192     3.6990     1.5090 
   H  38    6.1361     5.6009     3.2270     2.2294     3.0967     1.3137 
   H  39    4.1108     2.8247     1.5904     1.1332     1.9325     3.4162 
   H  40    6.2013     5.2887     3.1678     1.5903     3.2083     2.4418 
   H  41    3.1773     3.9139     2.5990     3.9109     2.2404     2.8468 
   H  42    2.6200     1.4158     1.1647     2.2843     1.5109     3.8092 
   H  43    6.8718     7.0824     4.8359     4.7743     4.5021     2.3374 
   H  44    2.8292     1.4158     3.5967     4.5366     3.9017     6.2567 
   H  45    3.1408     1.4158     2.8876     3.5602     3.2427     5.4844 
   H  46    9.7794     9.5996     7.1990     6.3836     6.9684     4.5849 
   H  47   11.7998    11.9896     9.6685     9.2000     9.3669     7.0208 
   H  48   10.1307    10.5105     8.2991     8.1319     7.9609     5.7600 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    4.1437     3.3585     0.0000 
   H  40    2.0944     1.3975     2.6173     0.0000 
   H  41    4.3369     4.1026     4.1729     4.8483     0.0000 
   H  42    4.9385     4.2302     1.5018     3.8739     3.4234     0.0000 
   H  43    2.4182     2.9852     5.7521     4.3816     3.8174     6.0001 
   H  44    7.3718     6.6408     3.4730     6.0865     5.3297     2.4522 
   H  45    6.4850     5.7284     2.4583     5.0741     5.0167     1.7321 
   H  46    3.3853     4.1576     7.5151     5.1819     6.9568     8.2981 
   H  47    6.2072     7.0035    10.3007     8.2013     8.6823    10.8256 
   H  48    5.3295     6.0819     9.1655     7.4224     6.9632     9.4629 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    8.3980     0.0000 
   H  45    7.7193     1.0739     0.0000 
   H  46    3.2975    10.7432     9.8698     0.0000 
   H  47    4.9410    13.2638    12.5031     3.1850     0.0000 
   H  48    3.4642    11.8478    11.1834     3.2974     2.0022     0.0000 




ATOMIC CHARGES
   P   1    0.4834578105
   P   2    0.4918202195
   P   3    0.4808272483
   O   4   -0.3456421946
   O   5   -0.3846533066
   O   6   -0.3864217982
   O   7   -0.2837080565
   O   8   -0.1857769090
   O   9   -0.3022010878
   O  10   -0.2268870270
   O  11   -0.2633376031
   O  12   -0.1859020635
   O  13   -0.3019284737
   O  14   -0.2264521506
   O  15   -0.3023250544
   O  16   -0.3023250544
   O  17   -0.2270854870
   N  18   -0.2869105387
   N  19   -0.3121621286
   N  20   -0.2285654573
   N  21   -0.1756150157
   N  22   -0.3288541488
   C  23    0.1285448709
   C  24    0.1135490258
   C  25    0.1666072355
   C  26    0.1134005315
   C  27    0.0878583220
   C  28    0.1483175006
   C  29    0.1004331893
   C  30    0.1720886697
   C  31    0.3021270457
   C  32    0.1952258684
   H  33    0.0665384003
   H  34    0.0647377015
   H  35    0.0866373642
   H  36    0.0646747108
   H  37    0.0592293962
   H  38    0.0592293962
   H  39    0.2100867135
   H  40    0.2100046781
   H  41    0.1029989095
   H  42    0.1700018914
   H  43    0.2220390933
   H  44    0.1451008920
   H  45    0.1451008920
   H  46    0.2220472752
   H  47    0.2220343517
   H  48    0.2220343517


BOND ANGLES
   7    1    8   O3    P   O3    179.974
   7    1    9   O3    P   O3     89.997
   7    1   10   O3    P   O2     90.000
   8    1    9   O3    P   O3     90.000
   8    1   10   O3    P   O2     90.003
   9    1   10   O3    P   O2    179.974
   8    2   12   O3    P   O3    179.974
   8    2   13   O3    P   O3     89.992
   8    2   14   O3    P   O2     90.005
  12    2   13   O3    P   O3     90.002
  12    2   14   O3    P   O2     90.000
  13    2   14   O3    P   O2    179.974
  12    3   15   O3    P   O3    179.974
  12    3   16   O3    P   O3     90.003
  12    3   17   O3    P   O2     89.997
  15    3   16   O3    P   O3     90.000
  15    3   17   O3    P   O2     90.000
  16    3   17   O3    P   O2    179.974
  25    4   26   C3   O3   C3    107.994
  23    5   39   C3   O3   HO    119.999
  24    6   40   C3   O3   HO    119.994
   1    7   27    P   O3   C3    120.000
   1    8    2    P   O3    P    119.996
   1    9   43    P   O3   HO    119.996
   2   12    3    P   O3    P    120.001
   2   13   46    P   O3   HO    120.006
   3   15   47    P   O3   HO    119.996
   3   16   48    P   O3   HO    119.996
  25   18   28   C3  Nar  Car    125.950
  25   18   29   C3  Nar  Car    125.949
  28   18   29  Car  Nar  Car    108.101
  28   19   32  Car  Nar  Car    119.999
  28   19   42  Car  Nar   HC    120.001
  32   19   42  Car  Nar   HC    120.001
  29   20   30  Car  Nar  Car    108.101
  31   21   32  Car  Nar  Car    120.001
  32   22   44  Car  Npl   HC    120.000
  32   22   45  Car  Npl   HC    119.998
  44   22   45   HC  Npl   HC    120.002
   5   23   24   O3   C3   C3    126.002
   5   23   25   O3   C3   C3    126.000
   5   23   33   O3   C3   HC     62.999
  24   23   25   C3   C3   C3    107.997
  24   23   33   C3   C3   HC    170.999
  25   23   33   C3   C3   HC     63.001
   6   24   23   O3   C3   C3    125.998
   6   24   26   O3   C3   C3    126.004
   6   24   34   O3   C3   HC     63.000
  23   24   26   C3   C3   C3    107.998
  23   24   34   C3   C3   HC     62.998
  26   24   34   C3   C3   HC    170.996
   4   25   18   O3   C3  Nar    125.997
   4   25   23   O3   C3   C3    108.006
   4   25   35   O3   C3   HC    171.011
  18   25   23  Nar   C3   C3    125.998
  18   25   35  Nar   C3   HC     62.992
  23   25   35   C3   C3   HC     63.005
   4   26   24   O3   C3   C3    108.004
   4   26   27   O3   C3   C3    126.000
   4   26   36   O3   C3   HC     63.003
  24   26   27   C3   C3   C3    125.996
  24   26   36   C3   C3   HC    171.008
  27   26   36   C3   C3   HC     62.997
   7   27   26   O3   C3   C3    120.000
   7   27   37   O3   C3   HC     79.997
   7   27   38   O3   C3   HC    159.992
  26   27   37   C3   C3   HC    160.003
  26   27   38   C3   C3   HC     80.007
  37   27   38   HC   C3   HC     79.995
  18   28   19  Nar  Car  Nar    132.149
  18   28   30  Nar  Car  Car    107.850
  19   28   30  Nar  Car  Car    120.001
  18   29   20  Nar  Car  Nar    108.098
  18   29   41  Nar  Car   HC    125.951
  20   29   41  Nar  Car   HC    125.951
  20   30   28  Nar  Car  Car    107.850
  20   30   31  Nar  Car  Car    132.149
  28   30   31  Car  Car  Car    120.001
  11   31   21   O2  Car  Nar    120.001
  11   31   30   O2  Car  Car    120.001
  21   31   30  Nar  Car  Car    119.999
  19   32   21  Nar  Car  Nar    120.001
  19   32   22  Nar  Car  Npl    120.001
  21   32   22  Nar  Car  Npl    119.998


TORSION ANGLES
   8    1    7   27    179.974
   9    1    7   27    179.974
  10    1    7   27      0.026
   7    1    8    2      0.026
   9    1    8    2      0.026
  10    1    8    2    179.974
   7    1    9   43      0.026
   8    1    9   43    179.974
  10    1    9   43      0.026
  12    2    8    1    179.974
  13    2    8    1    179.974
  14    2    8    1      0.026
   8    2   12    3      0.026
  13    2   12    3      0.026
  14    2   12    3    179.974
   8    2   13   46      0.026
  12    2   13   46    179.974
  14    2   13   46      0.026
  15    3   12    2      0.026
  16    3   12    2    179.974
  17    3   12    2      0.026
  12    3   15   47    179.974
  16    3   15   47      0.026
  17    3   15   47    179.974
  12    3   16   48      0.026
  15    3   16   48    179.974
  17    3   16   48    180.000
  26    4   25   18    179.974
  26    4   25   23      0.026
  26    4   25   35      0.026
  25    4   26   24      0.026
  25    4   26   27    179.974
  25    4   26   36    179.974
  39    5   23   24      0.026
  39    5   23   25    179.974
  39    5   23   33    179.974
  40    6   24   23    179.974
  40    6   24   26      0.026
  40    6   24   34    179.974
   1    7   27   26    179.974
   1    7   27   37      0.026
   1    7   27   38      0.026
   4   25   18   28    179.974
   4   25   18   29      0.026
  23   25   18   28      0.026
  23   25   18   29    179.974
  35   25   18   28      0.026
  35   25   18   29    179.974
  25   18   28   19      0.026
  25   18   28   30    179.974
  29   18   28   19    179.974
  29   18   28   30      0.026
  25   18   29   20    179.974
  25   18   29   41      0.026
  28   18   29   20      0.026
  28   18   29   41    179.974
  32   19   28   18    179.974
  32   19   28   30      0.026
  42   19   28   18      0.026
  42   19   28   30    179.974
  28   19   32   21      0.026
  28   19   32   22    179.974
  42   19   32   21    179.974
  42   19   32   22      0.026
  30   20   29   18      0.026
  30   20   29   41    179.974
  29   20   30   28      0.026
  29   20   30   31    179.974
  32   21   31   11    179.974
  32   21   31   30      0.026
  31   21   32   19      0.026
  31   21   32   22    179.974
  44   22   32   19    179.974
  44   22   32   21      0.026
  45   22   32   19      0.026
  45   22   32   21    179.974
   5   23   24    6      0.026
   5   23   24   26    179.974
   5   23   24   34      0.026
  25   23   24    6    179.974
  25   23   24   26      0.026
  25   23   24   34    179.974
  33   23   24    6    179.974
  33   23   24   26      0.026
  33   23   24   34    179.974
   5   23   25    4    179.974
   5   23   25   18      0.026
   5   23   25   35      0.026
  24   23   25    4      0.026
  24   23   25   18    179.974
  24   23   25   35    179.974
  33   23   25    4    179.974
  33   23   25   18      0.026
  33   23   25   35      0.026
   6   24   26    4    179.974
   6   24   26   27      0.026
   6   24   26   36    179.974
  23   24   26    4      0.026
  23   24   26   27    179.974
  23   24   26   36      0.026
  34   24   26    4      0.026
  34   24   26   27    179.974
  34   24   26   36      0.026
   4   26   27    7      0.026
   4   26   27   37    179.974
   4   26   27   38    179.974
  24   26   27    7    179.974
  24   26   27   37      0.026
  24   26   27   38      0.026
  36   26   27    7      0.026
  36   26   27   37    179.974
  36   26   27   38    179.974
  18   28   30   20      0.026
  18   28   30   31    179.974
  19   28   30   20    179.974
  19   28   30   31      0.026
  20   30   31   11      0.026
  20   30   31   21    179.974
  28   30   31   11    179.974
  28   30   31   21      0.026


CHIRAL ATOMS
  28   30   31   21      0.026
  28   30   31   21      0.026
  28   30   31   21      0.026
  28   30   31   21      0.026
  28   30   31   21      0.026
  28   30   31   21      0.026