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2-(hexadecanoylamino)propanoic acid
2-(hexadecanoylamino)propanoic acid ID: AN-40205
CAS:56255-31-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(NC(C)C(=O)O)CCCCCCCCCCCCCCC	4290625
FORMULA: C19H37NO3
MASS: 327.5020
EXACT MASS: 327.2773440
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    3.6056     1.7320     0.0000 
   N   4    1.7320     2.6458     2.0000     0.0000 
   C   5    6.2450     9.5394     8.7178     6.9282     0.0000 
   C   6    7.0000    10.3923     9.6437     7.8102     1.0000     0.0000 
   C   7    5.2915     8.6603     7.9373     6.0828     1.0000     1.7320 
   C   8    7.9372    11.2694    10.4403     8.6602     1.7320     1.0000 
   C   9    4.5826     7.8102     7.0000     5.1961     1.7321     2.6458 
   C  10    8.7178    12.1244    11.3579     9.5394     2.6458     1.7321 
   C  11    3.6055     6.9282     6.2450     4.3589     2.6458     3.4641 
   C  12    9.6437    13.0000    12.1656    10.3923     3.4641     2.6458 
   C  13    3.0000     6.0828     5.2915     3.4641     3.4641     4.3589 
   C  14   10.4403    13.8564    13.0767    11.2694     4.3589     3.4641 
   C  15    2.0000     5.1962     4.5826     2.6458     4.3589     5.1961 
   C  16   11.3579    14.7310    13.8925    12.1244     5.1962     4.3590 
   C  17    1.7320     4.3589     3.6055     1.7320     5.1962     6.0828 
   C  18   12.1656    15.5885    14.7987    13.0000     6.0828     5.1962 
   C  19    1.0000     3.4641     3.0000     1.0000     6.0828     6.9282 
   C  20   13.0767    16.4621    15.6205    13.8564     6.9282     6.0828 
   C  21    2.0000     1.7321     1.7321     1.0000     7.8102     8.6602 
   C  22    1.7320     2.0000     2.6458     1.7320     7.9372     8.7177 
   C  23    3.0000     1.0000     1.0000     1.7321     8.6603     9.5394 
   H  24    6.7558     9.9726     9.0740     7.3421     0.6199     1.0812 
   H  25    5.9981     9.1797     8.2785     6.5469     0.6199     1.5967 
   H  26    6.5508    10.0051     9.3390     7.4597     1.0812     0.6199 
   H  27    7.3456    10.8013    10.1195     8.2506     1.5968     0.6200 
   H  28    4.8263     8.2753     7.6548     5.7469     1.5968     2.1829 
   H  29    5.6193     9.0712     8.4275     6.5338     1.0812     1.4155 
   H  30    8.4275    11.6976    10.8037     9.0712     2.1829     1.5968 
   H  31    7.6548    10.9035    10.0076     8.2753     1.4155     1.0812 
   H  32    5.1245     8.2506     7.3456     5.6148     1.4155     2.4059 
   H  33    4.3997     7.4597     6.5508     4.8210     2.1829     3.1512 
   H  34    8.2784    11.7354    11.0379     9.1796     2.4059     1.4155 
   H  35    9.0740    12.5319    11.8230     9.9726     3.1512     2.1829 
   H  36    3.1102     6.5469     5.9981     4.0507     3.1512     3.8917 
   H  37    3.8981     7.3421     6.7558     4.8281     2.4060     3.1022 
   H  38   10.1194    13.4243    12.5339    10.8012     3.8917     3.1512 
   H  39    9.3390    12.6296    11.7377    10.0051     3.1022     2.4060 
   H  40    3.5888     6.5338     5.6193     3.8917     3.1022     4.0507 
   H  41    2.9561     5.7470     4.8264     3.1022     3.8917     4.8281 
   H  42   10.0076    13.4663    12.7458    10.9035     4.0507     3.1022 
   H  43   10.8036    14.2628    13.5338    11.6975     4.8281     3.8917 
   H  44    1.4332     4.8210     4.3997     2.4059     4.8282     5.6148 
   H  45    2.1944     5.6148     5.1245     3.1512     4.0507     4.8210 
   H  46   11.8230    15.1524    14.2647    12.5319     5.6148     4.8282 
   H  47   11.0379    14.3570    13.4681    11.7354     4.8210     4.0507 
   H  48    2.3451     4.8282     3.8982     2.1829     4.8210     5.7469 
   H  49    2.0295     4.0507     3.1102     1.4155     5.6148     6.5338 
   H  50   11.7376    15.1973    14.4594    12.6295     5.7469     4.8210 
   H  51   12.5339    15.9941    15.2494    13.4243     6.5338     5.6148 
   H  52   13.3352    16.7645    15.9726    14.1766     7.2581     6.3723 
   H  53   13.6479    17.0107    16.1402    14.3966     7.4715     6.6486 
   H  54   12.8430    16.1778    15.2855    13.5570     6.6399     5.8449 
   H  55    2.2901     2.8292     1.7733     0.6200     6.9559     7.8743 
   H  56    1.1500     2.5045     2.5045     0.9341     7.1185     7.9355 
   H  57    2.3520     1.4956     2.5121     2.1114     8.5469     9.3339 
   H  58    1.8396     2.3716     3.2380     2.2901     8.0774     8.8104 
   H  59    1.1120     2.5559     2.9083     1.5200     7.3293     8.1021 
   H  60    4.2100     0.6200     1.8396     3.1408    10.0650    10.9336 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.0001     3.4641     0.0000 
   C  10    3.4641     1.0001     4.3590     0.0000 
   C  11    1.7321     4.3589     1.0000     5.1962     0.0000 
   C  12    4.3589     1.7321     5.1962     1.0000     6.0828     0.0000 
   C  13    2.6458     5.1961     1.7320     6.0828     1.0000     6.9282 
   C  14    5.1961     2.6458     6.0828     1.7320     6.9282     1.0000 
   C  15    3.4641     6.0827     2.6457     6.9282     1.7320     7.8102 
   C  16    6.0828     3.4642     6.9283     2.6458     7.8103     1.7321 
   C  17    4.3590     6.9282     3.4641     7.8103     2.6458     8.6603 
   C  18    6.9282     4.3590     7.8103     3.4641     8.6603     2.6458 
   C  19    5.1962     7.8102     4.3589     8.6603     3.4641     9.5394 
   C  20    7.8102     5.1962     8.6603     4.3589     9.5394     3.4641 
   C  21    6.9282     9.5393     6.0827    10.3923     5.1961    11.2694 
   C  22    7.0000     9.6436     6.2449    10.4403     5.2915    11.3578 
   C  23    7.8103    10.3923     6.9282    11.2695     6.0828    12.1244 
   H  24    1.5967     1.4155     2.1829     2.4060     3.1512     3.1022 
   H  25    1.0812     2.1828     1.4156     3.1512     2.4060     3.8917 
   H  26    1.4155     1.5967     2.4060     2.1829     3.1022     3.1512 
   H  27    2.1829     1.0812     3.1513     1.4155     3.8918     2.4059 
   H  28    0.6200     3.1512     1.0812     3.8918     1.4155     4.8282 
   H  29    0.6199     2.4059     1.5968     3.1022     2.1829     4.0507 
   H  30    3.1512     0.6200     3.8918     1.0812     4.8282     1.4155 
   H  31    2.4059     0.6199     3.1022     1.5968     4.0507     2.1829 
   H  32    1.0812     3.1021     0.6200     4.0507     1.5968     4.8210 
   H  33    1.5968     3.8917     0.6199     4.8282     1.0812     5.6148 
   H  34    3.1021     1.0812     4.0507     0.6200     4.8210     1.5968 
   H  35    3.8917     1.5968     4.8282     0.6199     5.6148     1.0812 
   H  36    2.1829     4.8281     1.5967     5.6148     0.6199     6.5338 
   H  37    1.4156     4.0507     1.0812     4.8211     0.6199     5.7470 
   H  38    4.8281     2.1829     5.6148     1.5967     6.5338     0.6199 
   H  39    4.0507     1.4156     4.8211     1.0812     5.7470     0.6199 
   H  40    2.4060     4.8210     1.4155     5.7470     1.0812     6.5469 
   H  41    3.1512     5.6147     2.1828     6.5338     1.5967     7.3421 
   H  42    4.8210     2.4060     5.7470     1.4155     6.5469     1.0812 
   H  43    5.6147     3.1512     6.5338     2.1828     7.3421     1.5967 
   H  44    3.8918     6.5338     3.1512     7.3422     2.1829     8.2506 
   H  45    3.1022     5.7469     2.4059     6.5469     1.4155     7.4597 
   H  46    6.5338     3.8918     7.3422     3.1512     8.2506     2.1829 
   H  47    5.7469     3.1022     6.5469     2.4059     7.4597     1.4155 
   H  48    4.0507     6.5468     3.1021     7.4597     2.4059     8.2753 
   H  49    4.8282     7.3421     3.8917     8.2506     3.1512     9.0712 
   H  50    6.5468     4.0507     7.4597     3.1021     8.2753     2.4059 
   H  51    7.3421     4.8282     8.2506     3.8917     9.0712     3.1512 
   H  52    8.1043     5.5323     8.9864     4.6402     9.8364     3.8121 
   H  53    8.3704     5.7415     9.2024     4.9339    10.0957     4.0130 
   H  54    7.5557     4.9156     8.3675     4.1517     9.2744     3.1995 
   H  55    6.1648     8.6824     5.2330     9.5919     4.4726    10.4108 
   H  56    6.2067     8.8386     5.4057     9.6655     4.4802    10.5628 
   H  57    7.6142    10.2565     6.8484    11.0576     5.9014    11.9726 
   H  58    7.1151     9.7592     6.4221    10.5178     5.4428    11.4562 
   H  59    6.3870     9.0316     5.6450     9.8233     4.6841    10.7435 
   H  60    9.2024    11.7967     8.3333    12.6651     7.4715    13.5286 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.8102     0.0000 
   C  15    1.0000     8.6602     0.0000 
   C  16    8.6603     1.0001     9.5394     0.0000 
   C  17    1.7321     9.5394     1.0001    10.3924     0.0000 
   C  18    9.5394     1.7321    10.3923     1.0000    11.2695     0.0000 
   C  19    2.6458    10.3923     1.7321    11.2695     1.0000    12.1244 
   C  20   10.3923     2.6458    11.2694     1.7320    12.1244     1.0000 
   C  21    4.3589    12.1243     3.4641    13.0000     2.6457    13.8564 
   C  22    4.5826    12.1655     3.6055    13.0767     2.9999    13.8924 
   C  23    5.1962    13.0000     4.3590    13.8565     3.4641    14.7310 
   H  24    3.8917     4.0507     4.8281     4.8211     5.6148     5.7470 
   H  25    3.1022     4.8281     4.0507     5.6148     4.8211     6.5338 
   H  26    4.0507     3.8917     4.8210     4.8282     5.7470     5.6148 
   H  27    4.8282     3.1021     5.6148     4.0507     6.5339     4.8210 
   H  28    2.4059     5.6148     3.1021     6.5339     4.0507     7.3422 
   H  29    3.1512     4.8210     3.8917     5.7470     4.8282     6.5469 
   H  30    5.6148     2.4059     6.5338     3.1022     7.3422     4.0507 
   H  31    4.8210     3.1512     5.7469     3.8918     6.5469     4.8282 
   H  32    2.1829     5.7469     3.1512     6.5469     3.8918     7.4597 
   H  33    1.4155     6.5338     2.4059     7.3422     3.1022     8.2506 
   H  34    5.7469     2.1829     6.5468     3.1513     7.4597     3.8918 
   H  35    6.5338     1.4155     7.3421     2.4060     8.2506     3.1022 
   H  36    1.0812     7.3421     1.4155     8.2506     2.4060     9.0712 
   H  37    1.5967     6.5469     2.1828     7.4598     3.1512     8.2754 
   H  38    7.3421     1.0812     8.2505     1.4156     9.0712     2.4060 
   H  39    6.5469     1.5967     7.4597     2.1829     8.2754     3.1512 
   H  40    0.6199     7.4597     1.5967     8.2754     2.1829     9.1797 
   H  41    0.6199     8.2505     1.0812     9.0712     1.4156     9.9726 
   H  42    7.4597     0.6199     8.2753     1.5968     9.1797     2.1829 
   H  43    8.2505     0.6199     9.0711     1.0812     9.9726     1.4156 
   H  44    1.5968     9.0712     0.6200     9.9727     1.0812    10.8013 
   H  45    1.0812     8.2753     0.6199     9.1797     1.5968    10.0051 
   H  46    9.0712     1.5968     9.9726     0.6199    10.8013     1.0812 
   H  47    8.2753     1.0812     9.1796     0.6200    10.0051     1.5968 
   H  48    1.4155     9.1796     1.0812    10.0051     0.6200    10.9035 
   H  49    2.1829     9.9726     1.5968    10.8013     0.6199    11.6976 
   H  50    9.1796     1.4155    10.0050     1.0812    10.9035     0.6200 
   H  51    9.9726     2.1829    10.8012     1.5967    11.6976     0.6199 
   H  52   10.7158     2.9083    11.5684     2.1114    12.4460     1.1766 
   H  53   10.9336     3.2380    11.8230     2.2900    12.6651     1.6199 
   H  54   10.0966     2.5121    10.9973     1.5200    11.8266     1.1766 
   H  55    3.5191    11.3139     2.8292    12.1402     1.8396    13.0386 
   H  56    3.7111    11.3961     2.7609    12.2892     2.0790    13.1272 
   H  57    5.1724    12.7835     4.2047    13.6928     3.5504    14.5109 
   H  58    4.8212    12.2321     3.8242    13.1623     3.3532    13.9508 
   H  59    4.0019    11.5477     3.0148    12.4610     2.4824    13.2741 
   H  60    6.6018    14.3966     5.7415    15.2606     4.8707    16.1284 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20   13.0000     0.0000 
   C  21    1.7320    14.7309     0.0000 
   C  22    2.0000    14.7986     1.0000     0.0000 
   C  23    2.6458    15.5885     1.0001     1.7321     0.0000 
   H  24    6.5338     6.5469     8.2505     8.4274     9.0712     0.0000 
   H  25    5.7470     7.3421     7.4597     7.6548     8.2754     0.7970 
   H  26    6.5469     6.5338     8.2753     8.2784     9.1797     1.4514 
   H  27    7.3422     5.7469     9.0712     9.0740     9.9727     1.6888 
   H  28    4.8210     8.2506     6.5468     6.5507     7.4597     2.2063 
   H  29    5.6148     7.4597     7.3421     7.3455     8.2506     1.6887 
   H  30    8.2506     4.8210     9.9726    10.1194    10.8013     1.7321 
   H  31    7.4597     5.6148     9.1796     9.3389    10.0051     0.9350 
   H  32    4.8282     8.2753     6.5338     6.7558     7.3422     1.7320 
   H  33    4.0507     9.0712     5.7469     5.9980     6.5469     2.5291 
   H  34    8.2753     4.8282    10.0050    10.0075    10.9035     2.3120 
   H  35    9.0712     4.0507    10.8012    10.8036    11.6976     2.9752 
   H  36    3.1022     9.9726     4.8210     4.8263     5.7470     3.6917 
   H  37    3.8917     9.1797     5.6147     5.6192     6.5338     2.9752 
   H  38    9.9726     3.1022    11.6975    11.8229    12.5319     3.4641 
   H  39    9.1797     3.8917    10.9035    11.0379    11.7355     2.6671 
   H  40    3.1512    10.0051     4.8281     5.1244     5.6148     3.4641 
   H  41    2.4060    10.8012     4.0507     4.3997     4.8211     4.2611 
   H  42   10.0051     3.1512    11.7354    11.7376    12.6296     3.8190 
   H  43   10.8012     2.4060    12.5318    12.5338    13.4243     4.5664 
   H  44    1.4155    11.6976     3.1021     3.1101     4.0507     5.3282 
   H  45    2.1829    10.9035     3.8917     3.8981     4.8282     4.5664 
   H  46   11.6976     1.4155    13.4243    13.5338    14.2629     5.1962 
   H  47   10.9035     2.1829    12.6295    12.7457    13.4663     4.3991 
   H  48    1.5968    11.7354     3.1512     3.5888     3.8918     5.1961 
   H  49    1.0812    12.5319     2.4059     2.9560     3.1022     5.9932 
   H  50   11.7354     1.5968    13.4662    13.4680    14.3570     5.4611 
   H  51   12.5319     1.0812    14.2628    14.2646    15.1524     6.2332 
   H  52   13.3005     0.6200    15.0324    15.0632    15.9076     6.9141 
   H  53   13.5515     0.6200    15.2808    15.3663    16.1284     7.0685 
   H  54   12.7227     0.6200    14.4497    14.5556    15.2879     6.2200 
   H  55    1.4158    13.8703     1.4158     2.2901     1.8397     7.3281 
   H  56    1.0828    14.0169     0.8500     0.9341     1.8500     7.5869 
   H  57    2.5558    15.4156     1.1766     0.6200     1.5201     9.0313 
   H  58    2.3715    14.8743     1.6200     0.6200     2.2901     8.5938 
   H  59    1.4955    14.1819     1.1766     0.6200     2.1115     7.8260 
   H  60    4.0130    16.9925     2.2901     2.6200     1.4157    10.4828 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6887     0.0000 
   H  27    2.2063     0.7971     0.0000 
   H  28    1.6888     1.7321     2.5292     0.0000 
   H  29    1.4514     0.9350     1.7321     0.7971     0.0000 
   H  30    2.5291     2.2063     1.6887     3.6918     2.9752     0.0000 
   H  31    1.7320     1.6887     1.4514     2.9752     2.3120     0.7971 
   H  32    0.9350     2.3120     2.9752     1.4514     1.6887     3.4641 
   H  33    1.7321     2.9752     3.6918     1.6887     2.2063     4.2612 
   H  34    2.9752     1.7320     0.9349     3.4641     2.6670     1.4514 
   H  35    3.6917     2.5291     1.7320     4.2612     3.4641     1.6887 
   H  36    2.9752     3.4641     4.2612     1.7320     2.5291     5.3282 
   H  37    2.3121     2.6671     3.4642     0.9350     1.7321     4.5665 
   H  38    4.2611     3.6917     2.9752     5.3282     4.5664     1.7320 
   H  39    3.4641     2.9752     2.3120     4.5665     3.8190     0.9350 
   H  40    2.6671     3.8190     4.5665     2.3120     2.9752     5.1962 
   H  41    3.4641     4.5664     5.3282     2.9752     3.6917     5.9932 
   H  42    4.5664     3.4641     2.6670     5.1962     4.3991     2.3120 
   H  43    5.3281     4.2611     3.4640     5.9932     5.1961     2.9752 
   H  44    4.5665     5.1962     5.9933     3.4641     4.2612     7.0108 
   H  45    3.8190     4.3991     5.1962     2.6670     3.4641     6.2332 
   H  46    5.9932     5.3282     4.5664     7.0108     6.2332     3.4641 
   H  47    5.1961     4.5664     3.8189     6.2332     5.4611     2.6670 
   H  48    4.3991     5.4611     6.2332     3.8189     4.5664     6.9282 
   H  49    5.1962     6.2332     7.0108     4.5664     5.3282     7.7253 
   H  50    6.2331     5.1961     4.3990     6.9282     6.1311     3.8189 
   H  51    7.0107     5.9932     5.1961     7.7253     6.9282     4.5664 
   H  52    7.7034     6.7849     5.9896     8.5141     7.7181     5.2069 
   H  53    7.8653     7.1146     6.3322     8.8238     8.0360     5.3370 
   H  54    7.0170     6.3338     5.5630     8.0265     7.2452     4.4880 
   H  55    6.5313     7.5657     8.3466     5.8839     6.6546     9.0600 
   H  56    6.8051     7.5258     8.3228     5.7937     6.5908     9.2947 
   H  57    8.2554     8.8972     9.6930     7.1689     7.9640    10.7281 
   H  58    7.8377     8.3407     9.1309     6.6292     7.4156    10.2584 
   H  59    7.0576     7.6597     8.4551     5.9329     6.7272     9.5121 
   H  60    9.6875    10.5599    11.3550     8.8335     9.6277    12.2119 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.6670     0.0000 
   H  33    3.4641     0.7971     0.0000 
   H  34    1.6887     3.8189     4.5664     0.0000 
   H  35    2.2063     4.5664     5.3282     0.7971     0.0000 
   H  36    4.5664     2.2063     1.6887     5.1961     5.9932     0.0000 
   H  37    3.8190     1.6888     1.4514     4.3991     5.1962     0.7970 
   H  38    2.5291     5.1961     5.9932     2.2063     1.6887     7.0107 
   H  39    1.7321     4.3991     5.1962     1.6888     1.4514     6.2332 
   H  40    4.3991     1.7321     0.9350     5.4611     6.2332     1.4514 
   H  41    5.1961     2.5291     1.7320     6.2331     7.0107     1.6887 
   H  42    2.9752     5.4611     6.2332     1.7321     0.9350     6.9282 
   H  43    3.6917     6.2331     7.0107     2.5291     1.7320     7.7252 
   H  44    6.2332     3.6918     2.9752     6.9282     7.7253     1.7321 
   H  45    5.4611     2.9752     2.3120     6.1311     6.9282     0.9350 
   H  46    4.2612     6.9282     7.7253     3.6918     2.9752     8.7128 
   H  47    3.4641     6.1311     6.9282     2.9752     2.3120     7.9279 
   H  48    6.1311     3.4641     2.6670     7.1457     7.9279     2.3120 
   H  49    6.9282     4.2612     3.4641     7.9279     8.7128     2.9752 
   H  50    4.5664     7.1457     7.9279     3.4641     2.6670     8.6602 
   H  51    5.3282     7.9279     8.7128     4.2612     3.4641     9.4573 
   H  52    5.9908     8.6312     9.4233     5.0577     4.2642    10.2442 
   H  53    6.1338     8.8001     9.5971     5.4201     4.6496    10.5403 
   H  54    5.2851     7.9519     8.7490     4.6702     3.9245     9.7329 
   H  55    8.2630     5.5966     4.7998     9.2660    10.0521     4.2428 
   H  56    8.5076     5.8933     5.1225     9.2577    10.0548     4.0618 
   H  57    9.9457     7.3510     6.5866    10.6267    11.4229     5.4430 
   H  58    9.4894     6.9623     6.2298    10.0591    10.8514     4.9324 
   H  59    8.7339     6.1655     5.4165     9.3884    10.1843     4.2105 
   H  60   11.4161     8.7550     7.9604    12.2878    13.0834     7.1101 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.2332     0.0000 
   H  39    5.4612     0.7970     0.0000 
   H  40    1.6887     6.9282     6.1312     0.0000 
   H  41    2.2062     7.7252     6.9282     0.7970     0.0000 
   H  42    6.1312     1.4514     1.6887     7.1458     7.9279     0.0000 
   H  43    6.9282     1.6887     2.2062     7.9279     8.7127     0.7970 
   H  44    2.5291     8.7128     7.9280     2.2063     1.6888     8.6603 
   H  45    1.7320     7.9279     7.1458     1.6887     1.4514     7.8632 
   H  46    7.9280     1.7321     2.5291     8.6603     9.4573     2.2063 
   H  47    7.1458     0.9350     1.7320     7.8632     8.6602     1.6887 
   H  48    2.9752     8.6602     7.8632     1.7320     0.9350     8.8488 
   H  49    3.6917     9.4573     8.6603     2.5291     1.7321     9.6360 
   H  50    7.8632     2.3120     2.9752     8.8488     9.6359     1.7320 
   H  51    8.6603     2.9752     3.6917     9.6360    10.4246     2.5291 
   H  52    9.4480     3.5240     4.2935    10.3534    11.1468     3.3355 
   H  53    9.7497     3.6063     4.4026    10.5320    11.3289     3.7599 
   H  54    8.9465     2.7563     3.5531     9.6840    10.4810     3.0828 
   H  55    4.9903    10.7918     9.9949     3.8653     3.0690    10.9763 
   H  56    4.8588    11.0101    10.2200     4.2308     3.4887    10.9898 
   H  57    6.2367    12.4346    11.6484     5.7016     4.9616    12.3570 
   H  58    5.7106    11.9421    11.1655     5.3938     4.7107    11.7816 
   H  59    5.0022    11.2121    10.4285     4.5586     3.8558    11.1182 
   H  60    7.9027    13.9417    13.1456     7.0291     6.2361    14.0168 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    9.4573     0.0000 
   H  45    8.6602     0.7971     0.0000 
   H  46    1.6888    10.4247     9.6360     0.0000 
   H  47    1.4514     9.6360     8.8488     0.7971     0.0000 
   H  48    9.6359     1.4514     1.6887    10.3923     9.5952     0.0000 
   H  49   10.4246     1.6887     2.2063    11.1894    10.3923     0.7971 
   H  50    0.9350    10.3923     9.5952     1.4514     1.6887    10.5612 
   H  51    1.7321    11.1894    10.3923     1.6887     2.2063    11.3513 
   H  52    2.5475    11.9749    11.1784     1.9300     2.6420    12.0783 
   H  53    3.0231    12.2613    11.4689     1.8777     2.6726    12.2638 
   H  54    2.4199    11.4472    10.6576     1.0254     1.8217    11.4160 
   H  55   11.7654     2.7169     3.3946    12.5237    11.7267     2.1355 
   H  56   11.7868     2.3299     3.1269    12.7300    11.9381     2.6589 
   H  57   13.1533     3.7227     4.5133    14.1474    13.3586     4.1207 
   H  58   12.5750     3.2724     4.0288    13.6380    12.8564     3.9640 
   H  59   11.9144     2.5012     3.2848    12.9207    12.1336     3.0901 
   H  60   14.8126     5.3919     6.1816    15.6720    14.8757     5.3074 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50   11.3513     0.0000 
   H  51   12.1423     0.7971     0.0000 
   H  52   12.8727     1.6344     0.8924     0.0000 
   H  53   13.0608     2.2128     1.6309     0.8768     0.0000 
   H  54   12.2131     1.7880     1.5200     1.2399     0.8768     0.0000 
   H  55    1.3414    12.6924    13.4836    14.2136    14.3966    13.5467 
   H  56    2.0252    12.7218    13.5189    14.3016    14.5756    13.7542 
   H  57    3.4424    14.0876    14.8842    15.6820    15.9821    15.1698 
   H  58    3.4017    13.5064    14.3008    15.1155    15.4516    14.6553 
   H  59    2.5288    12.8485    13.6450    14.4445    14.7508    13.9420 
   H  60    4.5177    15.7464    16.5425    17.3049    17.5354    16.6972 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    1.5505     0.0000 
   H  57    2.5889     1.4730     0.0000 
   H  58    2.8736     1.4035     0.8768     0.0000 
   H  59    2.1342     0.5866     1.2400     0.8768     0.0000 
   H  60    3.2380     3.0937     2.1060     2.9788     3.1721     0.0000 




ATOMIC CHARGES
   O   1   -0.2758011220
   O   2   -0.4793337094
   O   3   -0.2489248198
   N   4   -0.3025691917
   C   5   -0.0530569051
   C   6   -0.0530569051
   C   7   -0.0530569046
   C   8   -0.0530569051
   C   9   -0.0530567785
   C  10   -0.0530569055
   C  11   -0.0530456806
   C  12   -0.0530570158
   C  13   -0.0526197204
   C  14   -0.0530653781
   C  15   -0.0447937538
   C  16   -0.0533058792
   C  17    0.0239687827
   C  18   -0.0559109602
   C  19    0.2136480736
   C  20   -0.0652762791
   C  21    0.1173535497
   C  22   -0.0362067923
   C  23    0.3249804400
   H  24    0.0265284525
   H  25    0.0265284525
   H  26    0.0265284525
   H  27    0.0265284525
   H  28    0.0265284525
   H  29    0.0265284525
   H  30    0.0265284525
   H  31    0.0265284525
   H  32    0.0265284530
   H  33    0.0265284530
   H  34    0.0265284525
   H  35    0.0265284525
   H  36    0.0265285744
   H  37    0.0265285744
   H  38    0.0265284521
   H  39    0.0265284521
   H  40    0.0265395220
   H  41    0.0265395220
   H  42    0.0265283458
   H  43    0.0265283458
   H  44    0.0269798775
   H  45    0.0269798775
   H  46    0.0265200490
   H  47    0.0265200490
   H  48    0.0358270389
   H  49    0.0358270389
   H  50    0.0262646413
   H  51    0.0262646413
   H  52    0.0229775121
   H  53    0.0229775121
   H  54    0.0229775121
   H  55    0.1494998971
   H  56    0.0611390225
   H  57    0.0252806705
   H  58    0.0252806705
   H  59    0.0252806705
   H  60    0.2951128596


BOND ANGLES
  23    2   60   C2   O3   HO    119.998
  19    4   21   C2  Nam   C3    119.999
  19    4   55   C2  Nam   HC    120.001
  21    4   55   C3  Nam   HC    120.001
   6    5    7   C3   C3   C3    119.999
   6    5   24   C3   C3   HC     80.000
   6    5   25   C3   C3   HC    160.002
   7    5   24   C3   C3   HC    160.002
   7    5   25   C3   C3   HC     80.000
  24    5   25   HC   C3   HC     80.002
   5    6    8   C3   C3   C3    119.999
   5    6   26   C3   C3   HC     80.000
   5    6   27   C3   C3   HC    160.009
   8    6   26   C3   C3   HC    160.002
   8    6   27   C3   C3   HC     79.993
  26    6   27   HC   C3   HC     80.009
   5    7    9   C3   C3   C3    120.001
   5    7   28   C3   C3   HC    160.009
   5    7   29   C3   C3   HC     80.000
   9    7   28   C3   C3   HC     79.990
   9    7   29   C3   C3   HC    159.999
  28    7   29   HC   C3   HC     80.009
   6    8   10   C3   C3   C3    120.001
   6    8   30   C3   C3   HC    160.009
   6    8   31   C3   C3   HC     80.000
  10    8   30   C3   C3   HC     79.990
  10    8   31   C3   C3   HC    159.999
  30    8   31   HC   C3   HC     80.009
   7    9   11   C3   C3   C3    120.001
   7    9   32   C3   C3   HC     79.990
   7    9   33   C3   C3   HC    159.999
  11    9   32   C3   C3   HC    160.009
  11    9   33   C3   C3   HC     80.000
  32    9   33   HC   C3   HC     80.009
   8   10   12   C3   C3   C3    120.001
   8   10   34   C3   C3   HC     79.990
   8   10   35   C3   C3   HC    159.999
  12   10   34   C3   C3   HC    160.009
  12   10   35   C3   C3   HC     80.000
  34   10   35   HC   C3   HC     80.009
   9   11   13   C3   C3   C3    119.999
   9   11   36   C3   C3   HC    160.002
   9   11   37   C3   C3   HC     80.000
  13   11   36   C3   C3   HC     80.000
  13   11   37   C3   C3   HC    160.002
  36   11   37   HC   C3   HC     80.002
  10   12   14   C3   C3   C3    119.999
  10   12   38   C3   C3   HC    160.002
  10   12   39   C3   C3   HC     80.000
  14   12   38   C3   C3   HC     80.000
  14   12   39   C3   C3   HC    160.002
  38   12   39   HC   C3   HC     80.002
  11   13   15   C3   C3   C3    119.999
  11   13   40   C3   C3   HC     80.000
  11   13   41   C3   C3   HC    160.002
  15   13   40   C3   C3   HC    160.002
  15   13   41   C3   C3   HC     80.000
  40   13   41   HC   C3   HC     80.002
  12   14   16   C3   C3   C3    120.001
  12   14   42   C3   C3   HC     80.000
  12   14   43   C3   C3   HC    160.002
  16   14   42   C3   C3   HC    159.999
  16   14   43   C3   C3   HC     79.997
  42   14   43   HC   C3   HC     80.002
  13   15   17   C3   C3   C3    120.001
  13   15   44   C3   C3   HC    160.009
  13   15   45   C3   C3   HC     80.000
  17   15   44   C3   C3   HC     79.990
  17   15   45   C3   C3   HC    159.999
  44   15   45   HC   C3   HC     80.009
  14   16   18   C3   C3   C3    120.001
  14   16   46   C3   C3   HC    159.999
  14   16   47   C3   C3   HC     79.990
  18   16   46   C3   C3   HC     80.000
  18   16   47   C3   C3   HC    160.009
  46   16   47   HC   C3   HC     80.009
  15   17   19   C3   C3   C2    120.001
  15   17   48   C3   C3   HC     79.990
  15   17   49   C3   C3   HC    159.999
  19   17   48   C2   C3   HC    160.009
  19   17   49   C2   C3   HC     80.000
  48   17   49   HC   C3   HC     80.009
  16   18   20   C3   C3   C3    119.999
  16   18   50   C3   C3   HC     79.993
  16   18   51   C3   C3   HC    160.002
  20   18   50   C3   C3   HC    160.009
  20   18   51   C3   C3   HC     80.000
  50   18   51   HC   C3   HC     80.009
   1   19    4   O2   C2  Nam    120.001
   1   19   17   O2   C2   C3    120.001
   4   19   17  Nam   C2   C3    119.999
  18   20   52   C3   C3   HC     90.001
  18   20   53   C3   C3   HC    179.974
  18   20   54   C3   C3   HC     89.999
  52   20   53   HC   C3   HC     90.000
  52   20   54   HC   C3   HC    179.974
  53   20   54   HC   C3   HC     90.000
   4   21   22  Nam   C3   C3    120.001
   4   21   23  Nam   C3   C2    120.001
   4   21   56  Nam   C3   HC     60.001
  22   21   23   C3   C3   C2    119.998
  22   21   56   C3   C3   HC     59.999
  23   21   56   C2   C3   HC    179.974
  21   22   57   C3   C3   HC     90.000
  21   22   58   C3   C3   HC    179.974
  21   22   59   C3   C3   HC     90.000
  57   22   58   HC   C3   HC     90.000
  57   22   59   HC   C3   HC    179.974
  58   22   59   HC   C3   HC     90.000
   2   23    3   O3   C2   O2    120.001
   2   23   21   O3   C2   C3    120.001
   3   23   21   O2   C2   C3    119.998


TORSION ANGLES
  60    2   23    3      0.026
  60    2   23   21    179.974
  21    4   19    1      0.026
  21    4   19   17    179.974
  55    4   19    1    179.974
  55    4   19   17      0.026
  19    4   21   22      0.026
  19    4   21   23    179.974
  19    4   21   56      0.026
  55    4   21   22    179.974
  55    4   21   23      0.026
  55    4   21   56    179.974
   7    5    6    8    179.974
   7    5    6   26      0.026
   7    5    6   27      0.026
  24    5    6    8      0.026
  24    5    6   26    179.974
  24    5    6   27    179.974
  25    5    6    8      0.026
  25    5    6   26    179.974
  25    5    6   27    179.974
   6    5    7    9    179.974
   6    5    7   28      0.026
   6    5    7   29      0.026
  24    5    7    9      0.026
  24    5    7   28    179.974
  24    5    7   29    179.974
  25    5    7    9      0.026
  25    5    7   28    179.974
  25    5    7   29    179.974
   5    6    8   10    179.974
   5    6    8   30      0.026
   5    6    8   31      0.026
  26    6    8   10      0.026
  26    6    8   30    179.974
  26    6    8   31    179.974
  27    6    8   10      0.026
  27    6    8   30    179.974
  27    6    8   31    179.974
   5    7    9   11    179.974
   5    7    9   32      0.026
   5    7    9   33      0.026
  28    7    9   11      0.026
  28    7    9   32    179.974
  28    7    9   33    179.974
  29    7    9   11      0.026
  29    7    9   32    179.974
  29    7    9   33    179.974
   6    8   10   12    179.974
   6    8   10   34      0.026
   6    8   10   35      0.026
  30    8   10   12      0.026
  30    8   10   34    179.974
  30    8   10   35    179.974
  31    8   10   12      0.026
  31    8   10   34    179.974
  31    8   10   35    179.974
   7    9   11   13    179.974
   7    9   11   36      0.026
   7    9   11   37      0.026
  32    9   11   13      0.026
  32    9   11   36    179.974
  32    9   11   37    179.974
  33    9   11   13      0.026
  33    9   11   36    179.974
  33    9   11   37    179.974
   8   10   12   14    179.974
   8   10   12   38      0.026
   8   10   12   39      0.026
  34   10   12   14      0.026
  34   10   12   38    179.974
  34   10   12   39    179.974
  35   10   12   14      0.026
  35   10   12   38    179.974
  35   10   12   39    179.974
   9   11   13   15    179.974
   9   11   13   40      0.026
   9   11   13   41      0.026
  36   11   13   15      0.026
  36   11   13   40    179.974
  36   11   13   41    179.974
  37   11   13   15      0.026
  37   11   13   40    179.974
  37   11   13   41    179.974
  10   12   14   16    179.974
  10   12   14   42      0.026
  10   12   14   43      0.026
  38   12   14   16      0.026
  38   12   14   42    179.974
  38   12   14   43    179.974
  39   12   14   16      0.026
  39   12   14   42    179.974
  39   12   14   43    179.974
  11   13   15   17    179.974
  11   13   15   44      0.026
  11   13   15   45      0.026
  40   13   15   17      0.026
  40   13   15   44    179.974
  40   13   15   45    179.974
  41   13   15   17      0.026
  41   13   15   44    179.974
  41   13   15   45    179.974
  12   14   16   18    179.974
  12   14   16   46      0.026
  12   14   16   47      0.026
  42   14   16   18      0.026
  42   14   16   46    179.974
  42   14   16   47    179.974
  43   14   16   18      0.026
  43   14   16   46    179.974
  43   14   16   47    179.974
  13   15   17   19    179.974
  13   15   17   48      0.026
  13   15   17   49      0.026
  44   15   17   19      0.026
  44   15   17   48    179.974
  44   15   17   49    179.974
  45   15   17   19      0.026
  45   15   17   48    179.974
  45   15   17   49    179.974
  14   16   18   20    179.974
  14   16   18   50      0.026
  14   16   18   51      0.026
  46   16   18   20      0.026
  46   16   18   50    179.974
  46   16   18   51    179.974
  47   16   18   20      0.026
  47   16   18   50    179.974
  47   16   18   51    179.974
  15   17   19    1      0.026
  15   17   19    4    179.974
  48   17   19    1    179.974
  48   17   19    4      0.026
  49   17   19    1    179.974
  49   17   19    4      0.026
  16   18   20   52    179.974
  16   18   20   53      0.026
  16   18   20   54      0.026
  50   18   20   52      0.026
  50   18   20   53    179.974
  50   18   20   54    179.974
  51   18   20   52      0.026
  51   18   20   53    179.974
  51   18   20   54    179.974
   4   21   22   57    179.974
   4   21   22   58    180.000
   4   21   22   59      0.026
  23   21   22   57      0.026
  23   21   22   58    180.000
  23   21   22   59    179.974
  56   21   22   57    179.974
  56   21   22   58    180.000
  56   21   22   59      0.026
   4   21   23    2    179.974
   4   21   23    3      0.026
  22   21   23    2      0.026
  22   21   23    3    179.974
  56   21   23    2      0.026
  56   21   23    3    179.974


CHIRAL ATOMS
  56   21   23    3    179.974