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(2R)-1-[(2R)-3-[2-(cyclohexanecarbonylamino)propanoylsulfanyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid
(2R)-1-[(2R)-3-[2-(cyclohexanecarbonylamino)propanoylsulfanyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid ID: AN-35660
CAS:85856-54-8
Supplier:AN PharmaTech Co Ltd

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SMILES:S(C[C@@H](C(=O)N1[C@H](CCC1)C(=O)O)C)C(=O)C(NC(=O)C1CCCCC1)C	5745793
FORMULA: C19H30N2O5S
MASS: 398.5169
EXACT MASS: 398.1875431
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.6056     0.0000 
   O   3    3.0000     6.5575     0.0000 
   O   4    5.7900     9.3953     2.9449     0.0000 
   O   5    4.3569     7.9191     1.3620     1.7321     0.0000 
   O   6    1.7320     3.6055     3.4641     6.4056     4.7409     0.0000 
   N   7    3.4641     7.0000     1.7321     2.6768     2.0886     4.5826 
   N   8    2.6458     1.7320     5.2916     8.2219     6.6253     2.0000 
   C   9    4.3589     1.7320     7.0000     9.9388     8.3190     3.6056 
   C  10    5.1962     2.0000     7.9373    10.8657     9.2690     4.5826 
   C  11    4.5826     2.6457     6.9283     9.8687     8.1913     3.4641 
   C  12    4.3965     7.9669     2.0886     1.7321     1.7321     5.3564 
   C  13    5.5678     3.4641     7.8103    10.7372     9.0387     4.3589 
   C  14    6.0828     3.0000     8.7178    11.6601    10.0257     5.2915 
   C  15    5.0579     8.5367     3.0608     2.0886     2.6767     6.1914 
   C  16    6.2450     3.6055     8.6603    11.6005     9.9201     5.1962 
   C  17    4.7030     8.0134     3.3317     3.0609     3.3318     6.0499 
   C  18    3.7046     7.0327     2.6767     3.3318     3.0608     5.0881 
   C  19    3.4641     1.0000     6.2450     9.1588     7.5897     3.0000 
   C  20    2.6457     6.2450     1.0001     3.1719     1.9908     3.6055 
   C  21    1.7320     5.2915     1.7321     4.1647     2.9449     3.0000 
   C  22    4.7901     8.3955     1.9908     1.0000     1.0000     5.4528 
   C  23    1.0000     4.5826     2.0000     4.8208     3.3576     2.0000 
   C  24    1.7321     2.0000     4.5827     7.4635     5.9409     1.7321 
   C  25    2.0000     5.1962     2.6458     4.6618     3.7122     3.6055 
   C  26    1.0000     3.0000     3.6056     6.5130     4.9582     1.0000 
   C  27    2.0000     1.7320     5.0001     7.7519     6.3562     2.6458 
   H  28    3.8787     1.8397     6.4284     9.3716     7.7362     3.0074 
   H  29    4.6148     3.1512     6.7414     9.6626     7.9606     3.3039 
   H  30    3.9716     2.4059     6.3186     9.2611     7.5908     2.8556 
   H  31    4.8211     1.4332     7.6549    10.5594     9.0025     4.3997 
   H  32    5.6149     2.1944     8.4275    11.3407     9.7701     5.1245 
   H  33    3.9764     7.5761     1.4759     1.8701     1.2583     4.8134 
   H  34    6.1177     4.0761     8.2506    11.1587     9.4464     4.8281 
   H  35    5.3984     3.7221     7.4598    10.3638     8.6503     4.0507 
   H  36    6.2748     2.9561     9.0124    11.9438    10.3398     5.6351 
   H  37    6.7003     3.5889     9.3137    12.2576    10.6141     5.8749 
   H  38    5.4630     8.9963     3.1768     1.5714     2.5190     6.4754 
   H  39    5.5924     9.0174     3.6807     2.3948     3.2403     6.7814 
   H  40    6.8165     4.0024     9.2715    12.2132    10.5360     5.8078 
   H  41    6.6109     4.1713     8.8915    11.8173    10.1167     5.4395 
   H  42    5.3160     8.5893     3.8801     3.1769     3.7317     6.6693 
   H  43    4.7094     7.8593     3.7316     3.6808     3.8801     6.1724 
   H  44    3.8564     6.9946     3.2403     3.8802     3.6807     5.3641 
   H  45    3.1118     6.4127     2.5190     3.7317     3.1768     4.5578 
   H  46    2.2901     5.7745     1.8397     3.8332     2.8397     3.6200 
   H  47    2.8292     2.2901     5.2100     8.1549     6.5078     1.7732 
   H  48    1.0813     4.3998     2.1943     5.1198     3.5432     1.4332 
   H  49    1.5967     5.1245     1.4332     4.3322     2.7946     2.1943 
   H  50    1.9294     2.5343     4.3787     7.3175     5.7030     1.0828 
   H  51    2.5558     5.8161     2.5121     4.1712     3.3982     4.0750 
   H  52    2.3716     5.2330     3.2380     5.0455     4.2370     4.0601 
   H  53    1.4955     4.5761     2.9083     5.1802     4.0965     3.1878 
   H  54    1.4956     2.3520     4.4739     7.1738     5.8201     2.5121 
   H  55    2.3716     1.8397     5.3371     7.9885     6.6763     3.2380 
   H  56    2.5559     1.1120     5.5457     8.3361     6.9064     2.9083 
   H  57    6.1147     9.7078     3.1701     0.6200     1.8397     6.5804 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    6.0828     0.0000 
   C   9    7.8102     1.7320     0.0000 
   C  10    8.6602     2.6457     1.0000     0.0000 
   C  11    7.9373     2.0000     1.0000     1.7320     0.0000 
   C  12    1.0000     6.9764     8.7083     9.5824     8.7762     0.0000 
   C  13    8.8882     3.0000     1.7320     2.0000     1.0000     9.7055 
   C  14    9.5394     3.4641     1.7320     1.0000     2.0000    10.4402 
   C  15    1.6180     7.6904     9.4141    10.2484     9.5550     0.9999 
   C  16    9.6437     3.6055     2.0000     1.7320     1.7320    10.4969 
   C  17    1.6180     7.3448     9.0386     9.8168     9.2791     1.6180 
   C  18    1.0000     6.3452     8.0389     8.8210     8.2833     1.6180 
   C  19    6.9282     1.0000     1.0000     1.7320     1.7320     7.8523 
   C  20    1.0000     5.1962     6.9282     7.8102     7.0000     1.7820 
   C  21    1.7320     4.3589     6.0828     6.9282     6.2450     2.6767 
   C  22    1.7820     7.2380     8.9595     9.8793     8.9165     1.0000 
   C  23    2.6457     3.4641     5.1962     6.0828     5.2915     3.5129 
   C  24    5.1962     1.0000     2.6457     3.4641     3.0000     6.1232 
   C  25    2.0000     4.5826     6.2450     7.0000     6.5574     2.9963 
   C  26    4.3589     1.7321     3.4641     4.3589     3.6056     5.2445 
   C  27    5.2915     1.7320     3.0000     3.6055     3.6055     6.2696 
   H  28    7.3023     1.2346     0.6201     1.6200     0.8743     8.1808 
   H  29    7.8630     2.1944     1.5968     2.3451     0.6200     8.6595 
   H  30    7.3173     1.4332     1.0813     2.0295     0.6200     8.1570 
   H  31    8.2753     2.4059     1.0812     0.6200     2.0294     9.2175 
   H  32    9.0713     3.1512     1.5968     0.6200     2.3451    10.0113 
   H  33    0.9063     6.5007     8.2313     9.1268     8.2559     0.6200 
   H  34    9.3908     3.5889     2.3451     2.5068     1.5967    10.1845 
   H  35    8.6245     2.9561     2.0296     2.5068     1.0813     9.4056 
   H  36    9.7387     3.7221     2.0296     1.0813     2.5068    10.6632 
   H  37   10.1550     4.0760     2.3451     1.5967     2.5067    11.0522 
   H  38    2.0014     8.0685     9.7989    10.6585     9.8879     1.1201 
   H  39    2.1989     8.2344     9.9512    10.7673    10.1207     1.6116 
   H  40   10.2321     4.1713     2.5069     2.0296     2.3451    11.0943 
   H  41    9.9586     4.0024     2.5069     2.3452     2.0296    10.7829 
   H  42    2.1989     7.9551     9.6434    10.4114     9.8947     2.0014 
   H  43    2.0013     7.3213     8.9826     9.7180     9.2883     2.1988 
   H  44    1.6116     6.4567     8.1134     8.8478     8.4291     2.1989 
   H  45    1.1202     5.7445     7.4306     8.2052     7.6943     2.0014 
   H  46    1.2346     4.9340     6.6486     7.4716     6.8428     2.2271 
   H  47    6.1648     0.6201     1.8397     2.8292     1.7733     7.0121 
   H  48    3.1512     3.1022     4.8211     5.7470     4.8263     3.9512 
   H  49    2.4060     3.8917     5.6148     6.5338     5.6192     3.1646 
   H  50    5.2652     0.9341     2.6216     3.5669     2.6782     6.1257 
   H  51    1.4955     5.1724     6.8484     7.6141     7.1345     2.4661 
   H  52    2.3716     4.8212     6.4222     7.1151     6.8179     3.3327 
   H  53    2.5558     4.0018     5.6451     6.3869     5.9889     3.5557 
   H  54    4.6842     2.1114     3.5505     4.2047     4.0750     5.6671 
   H  55    5.4428     2.2900     3.3533     3.8242     4.0601     6.4371 
   H  56    5.9015     1.5200     2.4824     3.0147     3.1878     6.8752 
   H  57    3.1840     8.4575    10.1565    11.1026    10.0277     2.2901 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15   10.5060    11.1403     0.0000 
   C  16    1.0000     1.0000    11.2597     0.0000 
   C  17   10.2557    10.7446     1.0000    10.9477     0.0000 
   C  18    9.2622     9.7461     1.6180     9.9486     0.9999     0.0000 
   C  19    2.6457     2.6457     8.5175     3.0000     8.1006     7.1027 
   C  20    7.9373     8.6602     2.5876     8.7178     2.5876     1.7820 
   C  21    7.2111     7.8102     3.3317     7.9373     3.0608     2.0886 
   C  22    9.8011    10.6845     1.7820    10.6484     2.5876     2.5876 
   C  23    6.2450     6.9282     4.2636     7.0000     4.0553     3.0883 
   C  24    4.0000     4.3589     6.7871     4.5826     6.3929     5.3932 
   C  25    7.5498     7.9373     3.3804     8.1854     2.8219     1.8366 
   C  26    4.5826     5.1962     5.9716     5.2915     5.6742     4.6797 
   C  27    4.5826     4.5826     6.8112     5.0000     6.2821     5.3007 
   H  28    1.8397     2.2901     8.9139     2.3716     8.5793     7.5798 
   H  29    1.0812     2.5068     9.4787     2.0295     9.2667     8.2798 
   H  30    1.5967     2.5068     8.9351     2.3451     8.6640     7.6691 
   H  31    2.5067     1.5967     9.8453     2.3451     9.3726     8.3824 
   H  32    2.5068     1.0812    10.6424     2.0295    10.1675     9.1781 
   H  33    9.1712     9.9624     1.6153     9.9828     2.1026     1.8211 
   H  34    0.6200     2.0295    11.0065     1.0813    10.7875     9.7981 
   H  35    0.6200     2.3451    10.2380     1.5967    10.0420     9.0572 
   H  36    2.3451     0.6200    11.3239     1.5967    10.8788     9.8851 
   H  37    2.0294     0.6200    11.7574     1.0812    11.3645    10.3659 
   H  38   10.8216    11.5299     0.6200    11.6056     1.6117     2.1989 
   H  39   11.0787    11.6724     0.6200    11.8173     1.1202     2.0014 
   H  40    1.5967     1.0813    11.8464     0.6200    11.5157    10.5159 
   H  41    1.0812     1.5968    11.5766     0.6201    11.3087    10.3127 
   H  42   10.8727    11.3449     1.1202    11.5593     0.6200     1.6116 
   H  43   10.2765    10.6665     1.6116    10.9251     0.6199     1.1201 
   H  44    9.4196     9.7961     2.0014    10.0591     1.1202     0.6200 
   H  45    8.6778     9.1339     2.1989     9.3497     1.6116     0.6201 
   H  46    7.8144     8.3704     2.7779     8.5255     2.4463     1.4689 
   H  47    2.7431     3.5192     7.7823     3.4849     7.5128     6.5192 
   H  48    5.7557     6.5470     4.7633     6.5508     4.6240     3.6737 
   H  49    6.5415     7.3421     4.0031     7.3455     3.9388     3.0312 
   H  50    3.6500     4.3443     6.8818     4.3787     6.6057     5.6124 
   H  51    8.1225     8.5469     2.7752     8.7777     2.2040     1.2166 
   H  52    7.8169     8.0774     3.5546     8.3955     2.8455     1.9402 
   H  53    6.9852     7.3293     3.9903     7.5973     3.4407     2.4566 
   H  54    5.0675     5.1724     6.1945     5.5456     5.6624     4.6807 
   H  55    5.0104     4.8212     6.8992     5.3371     6.2926     5.3375 
   H  56    4.1338     4.0018     7.4285     4.4738     6.9018     5.9208 
   H  57   10.8658    11.8651     2.7084    11.7550     3.6771     3.9055 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.0828     0.0000 
   C  21    5.1962     1.0000     0.0000 
   C  22    8.1680     2.1756     3.1718     0.0000 
   C  23    4.3589     1.7320     1.0000     3.8234     0.0000 
   C  24    1.7320     4.3589     3.4641     6.4677     2.6458     0.0000 
   C  25    5.2915     1.7320     1.0000     3.7189     1.7320     3.6056 
   C  26    2.6458     3.4641     2.6457     5.5229     1.7320     1.0001 
   C  27    2.0000     4.5826     3.6056     6.7528     3.0000     1.0000 
   H  28    0.8743     6.3988     5.5843     8.3985     4.6695     2.2146 
   H  29    2.1829     6.9001     6.2098     8.7316     5.2294     3.1671 
   H  30    1.4156     6.3803     5.6266     8.3051     4.6716     2.4267 
   H  31    1.4155     7.4596     6.5469     9.5657     5.7469     3.1021 
   H  32    2.1829     8.2506     7.3422    10.3488     6.5339     3.8917 
   H  33    7.4029     1.3313     2.3058     0.9064     3.0443     5.6840 
   H  34    3.2657     8.4274     7.7334    10.2385     6.7558     4.5875 
   H  35    2.8114     7.6549     6.9830     9.4464     5.9982     3.9400 
   H  36    2.8114     8.8915     8.0068    10.9586     7.1640     4.5430 
   H  37    3.2657     9.2714     8.4267    11.2851     7.5395     4.9779 
   H  38    8.9266     2.8881     3.7316     1.5350     4.6109     7.1948 
   H  39    9.0396     3.1853     3.8801     2.2972     4.8338     7.3140 
   H  40    3.4978     9.3137     8.5194    11.2584     7.5915     5.1332 
   H  41    3.4978     9.0124     8.2728    10.8822     7.3136     4.9969 
   H  42    8.6997     3.1853     3.6807     2.8881     4.6753     6.9980 
   H  43    8.0220     2.8880     3.1768     3.1853     4.1746     6.3455 
   H  44    7.1517     2.2972     2.3947     3.1853     3.3785     5.4781 
   H  45    6.4894     1.5350     1.5713     2.8881     2.5633     4.7851 
   H  46    5.7415     0.8743     0.6200     2.8704     1.6200     4.0131 
   H  47    1.4158     5.2330     4.4726     7.1885     3.5191     1.4158 
   H  48    4.0507     2.1828     1.5967     4.1384     0.6200     2.4060 
   H  49    4.8281     1.4156     1.0813     3.3463     0.6200     3.1512 
   H  50    1.9294     4.3442     3.5669     6.3402     2.6215     0.8501 
   H  51    5.9015     1.5200     1.1766     3.2674     2.1114     4.2047 
   H  52    5.4428     2.2901     1.6200     4.1439     2.2901     3.8242 
   H  53    4.6841     2.1114     1.1766     4.2134     1.5200     3.0147 
   H  54    2.5558     4.0019     3.0148     6.1767     2.4825     1.1766 
   H  55    2.3716     4.8212     3.8242     6.9958     3.3533     1.6199 
   H  56    1.4955     5.1724     4.2048     7.3362     3.5506     1.1766 
   H  57    9.4150     3.5568     4.5567     1.4158     5.1260     7.7470 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.0000     0.0000 
   C  27    3.4641     1.7321     0.0000 
   H  28    5.8142     2.9435     2.7431     0.0000 
   H  29    6.6126     3.6167     3.8982     1.3134     0.0000 
   H  30    5.9534     2.9898     3.1102     0.5869     0.7971     0.0000 
   H  31    6.5507     4.0507     3.1102     1.6309     2.6462     2.1561 
   H  32    7.3456     4.8282     3.8982     2.2129     2.9532     2.6463 
   H  33    2.8126     4.7710     5.9078     7.6890     8.1164     7.6386 
   H  34    8.1090     5.1245     5.1957     2.4530     1.5278     2.1652 
   H  35    7.3968     4.3998     4.6340     1.9445     0.7847     1.5279 
   H  36    8.0587     5.4396     4.6340     2.6368     3.0557     2.9499 
   H  37    8.5572     5.8077     5.1957     2.8867     2.9498     3.0556 
   H  38    3.8953     6.3388     7.2810     9.2801     9.7778     9.2683 
   H  39    3.8280     6.5258     7.2865     9.4629    10.0592     9.5013 
   H  40    8.7387     5.8750     5.4895     2.9379     2.6463     2.9532 
   H  41    8.5793     5.6351     5.4895     2.7884     2.1561     2.6463 
   H  42    3.4115     6.2905     6.8603     9.1897     9.8857     9.2802 
   H  43    2.7401     5.7021     6.1385     8.5537     9.3172     8.6799 
   H  44    1.8741     4.8530     5.2714     7.6881     8.4697     7.8229 
   H  45    1.2165     4.0969     4.6806     6.9791     7.7076     7.0825 
   H  46    0.8743     3.2380     4.0601     6.1648     6.8205     6.2258 
   H  47    4.8212     1.8397     2.2901     1.2346     1.7992     1.1541 
   H  48    2.3451     1.4156     2.9562     4.2639     4.7175     4.2078 
   H  49    2.0296     2.1828     3.5889     5.0604     5.4954     5.0015 
   H  50    3.9271     0.9341     1.8500     2.0615     2.6856     2.0602 
   H  51    0.6200     3.5505     4.0841     6.4062     7.1669     6.5259 
   H  52    0.6201     3.3533     3.5191     6.0360     6.9234     6.2285 
   H  53    0.6201     2.4824     2.8441     5.2285     6.0709     5.3914 
   H  54    2.8442     1.5201     0.6200     3.2349     4.3057     3.5387 
   H  55    3.5192     2.2901     0.6200     3.1864     4.4048     3.6089 
   H  56    4.0842     2.1115     0.6201     2.3136     3.5526     2.7556 
   H  57    5.1346     6.7751     8.1004     9.5754     9.7861     9.4289 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    8.7859     9.5753     0.0000 
   H  34    3.0556     2.9499     9.6377     0.0000 
   H  35    2.9498     3.0557     8.8539     0.7970     0.0000 
   H  36    1.5279     0.7847    10.2080     2.6463     2.9532     0.0000 
   H  37    2.1652     1.5278    10.5702     2.1561     2.6462     0.7970 
   H  38   10.2767    11.0726     1.7041    11.3034    10.5251    11.7377 
   H  39   10.3484    11.1453     2.2303    11.5867    10.8225    11.8388 
   H  40    2.6463     2.1562    10.5853     1.5278     2.1652     1.5278 
   H  41    2.9532     2.6464    10.2510     0.7847     1.5278     2.1653 
   H  42    9.9590    10.7526     2.5595    11.4061    10.6614    11.4698 
   H  43    9.2471    10.0367     2.6294    10.8262    10.0986    10.7660 
   H  44    8.3788     9.1691     2.4397     9.9738     9.2526     9.8968 
   H  45    7.7636     8.5591     2.0264     9.2209     8.4878     9.2678 
   H  46    7.0685     7.8654     1.9677     8.3422     7.5957     8.5463 
   H  47    2.7169     3.3947     6.5019     3.2887     2.5834     3.8679 
   H  48    5.4611     6.2332     3.4329     6.2450     5.4747     6.8243 
   H  49    6.2331     7.0108     2.6373     7.0213     6.2450     7.6126 
   H  50    3.3396     4.0836     5.6281     4.1905     3.4697     4.6370 
   H  51    7.1689     7.9641     2.3689     8.6732     7.9494     8.6750 
   H  52    6.6293     7.4157     3.2440     8.3934     7.7075     8.1526 
   H  53    5.9329     6.7272     3.3133     7.5534     6.8556     7.4430 
   H  54    3.7227     4.5133     5.3205     5.6718     5.0655     5.2431 
   H  55    3.2724     4.0288     6.1249     5.6292     5.1153     4.7954 
   H  56    2.5012     3.2848     6.5012     4.7528     4.2492     4.0280 
   H  57   10.8249    11.5972     2.3221    11.2615    10.4647    12.1753 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38   12.1440     0.0000 
   H  39   12.2909     0.8298     0.0000 
   H  40    0.7847    12.2005    12.3991     0.0000 
   H  41    1.5278    11.8981    12.1458     0.7971     0.0000 
   H  42   11.9649     1.6170     0.8704    12.1249    11.9241     0.0000 
   H  43   11.2860     2.2129     1.6169    11.4785    11.3136     0.8297 
   H  44   10.4156     2.6163     2.2380    10.6105    10.4524     1.6169 
   H  45    9.7538     2.7509     2.6163     9.9130     9.7226     2.2129 
   H  46    8.9887     3.2220     3.3025     9.1024     8.8720     3.0658 
   H  47    4.1067     8.1209     8.3474     4.0838     3.8001     8.1296 
   H  48    7.1497     5.0660     5.3500     7.1525     6.8322     5.2426 
   H  49    7.9457     4.2824     4.5999     7.9483     7.6197     4.5514 
   H  50    4.9466     7.2302     7.4437     4.9704     4.7065     7.2227 
   H  51    9.1668     3.3066     3.2103     9.3365     9.1605     2.7983 
   H  52    8.6950     4.1174     3.9254     8.9284     8.8210     3.3851 
   H  53    7.9490     4.4926     4.4464     8.1441     8.0037     4.0269 
   H  54    5.7884     6.6692     6.6671     6.0535     6.0126     6.2418 
   H  55    5.4197     7.4021     7.3382     5.7867     5.8602     6.8472 
   H  56    4.6100     7.8942     7.9061     4.9388     4.9886     7.4791 
   H  57   12.4538     2.1855     3.0035    12.3717    11.9417     3.7954 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8704     0.0000 
   H  45    1.6169     0.8297     0.0000 
   H  46    2.5590     1.7938     0.9646     0.0000 
   H  47    7.5384     6.6852     5.9360     5.0728     0.0000 
   H  48    4.7718     3.9883     3.1677     2.2128     3.0690     0.0000 
   H  49    4.1483     3.4208     2.5913     1.6310     3.8653     0.7970 
   H  50    6.6358     5.7854     5.0310     4.1658     0.9071     2.2031 
   H  51    2.1540     1.3038     0.5966     0.6949     5.3850     2.7298 
   H  52    2.6288     1.7718     1.3679     1.4158     5.1242     2.8867 
   H  53    3.3385     2.4686     1.8366     1.3471     4.2730     2.0774 
   H  54    5.5243     4.6561     4.0607     3.4508     2.5889     2.5290 
   H  55    6.0896     5.2358     4.7222     4.2100     2.8736     3.4018 
   H  56    6.7539     5.8877     5.3007     4.6723     2.1342     3.4425 
   H  57    4.2971     4.4691     4.2706     4.2837     8.3475     5.3643 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.9992     0.0000 
   H  51    2.2546     4.4835     0.0000 
   H  52    2.6368     4.2545     0.8769     0.0000 
   H  53    1.9808     3.3928     1.2400     0.8769     0.0000 
   H  54    3.0901     1.9511     3.4641     2.9109     2.2241     0.0000 
   H  55    3.9640     2.4700     4.1309     3.4641     2.9109     0.8768 
   H  56    4.1207     1.9512     4.7042     4.1309     3.4641     1.2400 
   H  57    4.5962     7.5384     4.6767     5.5535     5.6237     7.5385 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    8.3722     8.6703     0.0000 



ATOMIC CHARGES
   S   1   -0.0855314189
   O   2   -0.2754980251
   O   3   -0.2752612565
   O   4   -0.4793227275
   O   5   -0.2489070949
   O   6   -0.2832256538
   N   7   -0.2877704328
   N   8   -0.3048317837
   C   9    0.0355738260
   C  10   -0.0419263212
   C  11   -0.0419263212
   C  12    0.1227935026
   C  13   -0.0523666222
   C  14   -0.0523666222
   C  15   -0.0224841596
   C  16   -0.0530172020
   C  17   -0.0349246506
   C  18    0.0156018600
   C  19    0.2166680103
   C  20    0.2198594363
   C  21    0.0423258154
   C  22    0.3254600266
   C  23    0.0118359751
   C  24    0.0889116411
   C  25   -0.0533304555
   C  26    0.2091908439
   C  27   -0.0388496716
   H  28    0.0394047323
   H  29    0.0272478768
   H  30    0.0272478768
   H  31    0.0272478768
   H  32    0.0272478768
   H  33    0.0616299601
   H  34    0.0265480795
   H  35    0.0265480795
   H  36    0.0265480795
   H  37    0.0265480795
   H  38    0.0288960138
   H  39    0.0288960138
   H  40    0.0265289138
   H  41    0.0265289138
   H  42    0.0281056977
   H  43    0.0281056977
   H  44    0.0464644437
   H  45    0.0464644437
   H  46    0.0399558037
   H  47    0.1494153536
   H  48    0.0387777827
   H  49    0.0387777827
   H  50    0.0583405451
   H  51    0.0237191488
   H  52    0.0237191488
   H  53    0.0237191488
   H  54    0.0251910182
   H  55    0.0251910182
   H  56    0.0251910182
   H  57    0.2951130572


BOND ANGLES
  23    1   26   C3   S3   C2    120.001
  22    4   57   C2   O3   HO    120.001
  12    7   18   C3  Nam   C3    107.997
  12    7   20   C3  Nam   C2    126.001
  18    7   20   C3  Nam   C2    126.001
  19    8   24   C2  Nam   C3    120.001
  19    8   47   C2  Nam   HC    120.002
  24    8   47   C3  Nam   HC    119.997
  10    9   11   C3   C3   C3    119.999
  10    9   19   C3   C3   C2    120.001
  10    9   28   C3   C3   HC    179.974
  11    9   19   C3   C3   C2    120.001
  11    9   28   C3   C3   HC     59.998
  19    9   28   C2   C3   HC     60.003
   9   10   14   C3   C3   C3    120.001
   9   10   31   C3   C3   HC     79.995
   9   10   32   C3   C3   HC    160.002
  14   10   31   C3   C3   HC    160.004
  14   10   32   C3   C3   HC     79.997
  31   10   32   HC   C3   HC     80.007
   9   11   13   C3   C3   C3    120.001
   9   11   29   C3   C3   HC    160.002
   9   11   30   C3   C3   HC     80.004
  13   11   29   C3   C3   HC     79.997
  13   11   30   C3   C3   HC    159.996
  29   11   30   HC   C3   HC     79.999
   7   12   15  Nam   C3   C3    108.001
   7   12   22  Nam   C3   C2    126.000
   7   12   33  Nam   C3   HC     62.999
  15   12   22   C3   C3   C2    125.998
  15   12   33   C3   C3   HC    171.000
  22   12   33   C2   C3   HC     63.001
  11   13   16   C3   C3   C3    120.001
  11   13   34   C3   C3   HC    159.996
  11   13   35   C3   C3   HC     80.006
  16   13   34   C3   C3   HC     80.004
  16   13   35   C3   C3   HC    159.993
  34   13   35   HC   C3   HC     79.990
  10   14   16   C3   C3   C3    120.001
  10   14   36   C3   C3   HC     80.006
  10   14   37   C3   C3   HC    160.004
  16   14   36   C3   C3   HC    159.993
  16   14   37   C3   C3   HC     79.995
  36   14   37   HC   C3   HC     79.998
  12   15   17   C3   C3   C3    108.000
  12   15   38   C3   C3   HC     83.999
  12   15   39   C3   C3   HC    167.999
  17   15   38   C3   C3   HC    168.001
  17   15   39   C3   C3   HC     84.001
  38   15   39   HC   C3   HC     84.001
  13   16   14   C3   C3   C3    119.999
  13   16   40   C3   C3   HC    159.996
  13   16   41   C3   C3   HC     79.999
  14   16   40   C3   C3   HC     80.006
  14   16   41   C3   C3   HC    160.003
  40   16   41   HC   C3   HC     79.997
  15   17   18   C3   C3   C3    108.000
  15   17   42   C3   C3   HC     84.001
  15   17   43   C3   C3   HC    167.999
  18   17   42   C3   C3   HC    167.999
  18   17   43   C3   C3   HC     84.000
  42   17   43   HC   C3   HC     83.999
   7   18   17  Nam   C3   C3    108.001
   7   18   44  Nam   C3   HC    167.992
   7   18   45  Nam   C3   HC     83.996
  17   18   44   C3   C3   HC     84.007
  17   18   45   C3   C3   HC    168.003
  44   18   45   HC   C3   HC     83.996
   2   19    8   O2   C2  Nam    119.999
   2   19    9   O2   C2   C3    120.001
   8   19    9  Nam   C2   C3    120.001
   3   20    7   O2   C2  Nam    119.998
   3   20   21   O2   C2   C3    120.001
   7   20   21  Nam   C2   C3    120.001
  20   21   23   C2   C3   C3    120.001
  20   21   25   C2   C3   C3    119.999
  20   21   46   C2   C3   HC     59.999
  23   21   25   C3   C3   C3    120.001
  23   21   46   C3   C3   HC    179.974
  25   21   46   C3   C3   HC     59.999
   4   22    5   O3   C2   O2    119.998
   4   22   12   O3   C2   C3    120.005
   5   22   12   O2   C2   C3    119.997
   1   23   21   S3   C3   C3    120.001
   1   23   48   S3   C3   HC     80.004
   1   23   49   S3   C3   HC    159.993
  21   23   48   C3   C3   HC    159.996
  21   23   49   C3   C3   HC     80.006
  48   23   49   HC   C3   HC     79.990
   8   24   26  Nam   C3   C2    119.998
   8   24   27  Nam   C3   C3    120.001
   8   24   50  Nam   C3   HC     60.003
  26   24   27   C2   C3   C3    120.001
  26   24   50   C2   C3   HC     59.995
  27   24   50   C3   C3   HC    179.974
  21   25   51   C3   C3   HC     89.999
  21   25   52   C3   C3   HC    179.974
  21   25   53   C3   C3   HC     89.996
  51   25   52   HC   C3   HC     90.005
  51   25   53   HC   C3   HC    179.974
  52   25   53   HC   C3   HC     90.000
   1   26    6   S3   C2   O2    120.001
   1   26   24   S3   C2   C3    119.998
   6   26   24   O2   C2   C3    120.001
  24   27   54   C3   C3   HC     89.999
  24   27   55   C3   C3   HC    179.974
  24   27   56   C3   C3   HC     89.996
  54   27   55   HC   C3   HC     90.000
  54   27   56   HC   C3   HC    179.974
  55   27   56   HC   C3   HC     90.005


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


CHIRAL ATOMS
  50   24   27   56    179.974
  50   24   27   56    179.974
  50   24   27   56    179.974