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Taltirelin
Taltirelin ID: API-28934
CAS:103300-74-9
Supplier:APIchem

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SMILES:O=C(N1[C@@H](CCC1)C(=O)N)[C@@H](NC(=O)[C@H]1NC(=O)N(C(=O)C1)C)Cc1[nH]cnc1	ChemMol.com
FORMULA: C17H23N7O5
MASS: 405.4084
EXACT MASS: 405.1760669
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.3620     0.0000 
   O   3    3.6056     4.9083     0.0000 
   O   4    6.0000     6.6711     4.3589     0.0000 
   O   5    6.9283     8.0700     3.6055     3.4641     0.0000 
   N   6    1.7321     2.0886     3.6056     4.5826     6.2450     0.0000 
   N   7    2.6458     3.7122     1.7321     3.6056     4.3590     2.0000 
   N   8    2.9449     1.7321     6.1573     6.8557     8.9084     2.6768 
   N   9    5.1962     6.3488     2.0000     3.0000     1.7321     4.5826 
   N  10    6.2450     7.1982     3.6055     1.7320     1.7321     5.1961 
   N  11    2.6081     3.7855     3.0884     7.0609     6.6522     3.9959 
   N  12    1.9713     2.6650     4.2636     7.6388     7.8624     3.6928 
   C  13    2.0886     1.7321     4.5981     5.2194     7.1814     1.0000 
   C  14    3.0609     2.6768     5.0903     4.8303     7.2317     1.6181 
   C  15    2.6767     3.0608     3.5687     3.6373     5.6529     1.0000 
   C  16    3.3318     3.3318     4.5513     3.8303     6.3382     1.6181 
   C  17    1.0001     1.9908     3.0000     5.0000     6.0828     1.0000 
   C  18    1.7321     2.9449     2.0000     4.5826     5.1962     1.7320 
   C  19    1.9908     1.0000     5.1687     6.2114     8.0220     1.7820 
   C  20    2.0000     3.3576     1.7321     5.2915     5.2915     2.6457 
   C  21    4.3590     5.4404     1.7320     2.6457     2.6458     3.6055 
   C  22    3.4642     4.6358     1.0000     3.4641     3.4641     3.0000 
   C  23    4.5826     5.4769     2.6457     1.7320     3.0000     3.4641 
   C  24    1.7321     3.0275     2.6458     6.2450     6.2450     3.0000 
   C  25    5.5678     6.4113     3.4641     1.0000     2.6458     4.3589 
   C  26    6.0828     7.1704     2.9999     2.6457     1.0001     5.2915 
   C  27    1.0943     2.1676     3.5129     6.6522     7.0610     2.7495 
   C  28    7.2112     8.1193     4.5826     2.0000     2.0000     6.0828 
   C  29    2.7111     3.6131     4.0554     7.8623     7.6389     4.3396 
   H  30    1.4759     1.2583     4.2903     5.4535     7.1227     0.9063 
   H  31    3.6808     3.2404     5.5565     4.8102     7.4551     2.1990 
   H  32    3.1769     2.5191     5.5763     5.4392     7.8374     2.0015 
   H  33    2.5191     3.1769     2.9487     3.5229     5.1808     1.1202 
   H  34    3.2404     3.6808     3.5568     3.0275     5.2385     1.6116 
   H  35    3.7317     3.8802     4.4267     3.2281     5.8817     2.0014 
   H  36    3.8802     3.7317     5.1334     3.9497     6.7101     2.1990 
   H  37    2.2901     3.5491     1.3801     4.4187     4.6696     2.2900 
   H  38    2.5069     3.8676     1.6278     5.6192     5.2293     3.2657 
   H  39    2.5069     3.8381     1.1267     4.8262     4.6716     2.8113 
   H  40    2.8292     3.7138     2.2901     3.2069     4.4727     1.7732 
   H  41    4.3319     5.5096     1.2346     3.2380     2.6009     3.8242 
   H  42    4.6148     5.3751     3.1512     1.4156     3.4978     3.3038 
   H  43    3.9716     4.8577     2.4059     2.1829     3.4977     2.8555 
   H  44    5.2331     6.4563     1.7732     3.6200     1.8397     4.8212 
   H  45    3.1701     1.8397     6.5568     7.4602     9.4290     3.1840 
   H  46    3.4065     2.2901     6.4158     6.7046     8.9724     2.8379 
   H  47    3.1557     4.3779     2.9448     7.1213     6.4049     4.4238 
   H  48    0.5178     1.5855     3.6766     6.4049     7.1214     2.2437 
   H  49    7.3847     8.3665     4.5067     2.5558     1.4956     6.3723 
   H  50    7.8144     8.6991     5.1927     2.3716     2.3716     6.6486 
   H  51    7.0879     7.9130     4.7390     1.4956     2.5558     5.8449 
   H  52    3.3022     4.1184     4.5405     8.4493     8.0872     4.9521 

              N   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    4.6618     0.0000 
   N   9    2.6458     7.2586     0.0000 
   N  10    3.6055     7.7575     1.7320     0.0000 
   N  11    3.5129     5.4937     5.0881     6.6373     0.0000 
   N  12    4.0554     4.3821     6.1914     7.5554     1.6180     0.0000 
   C  13    2.9963     1.7321     5.5470     6.0338     4.6361     3.9997 
   C  14    3.3805     2.0887     5.7066     5.9003     5.5475     4.9941 
   C  15    1.8366     3.3318     4.0935     4.4263     4.6725     4.5956 
   C  16    2.8220     3.0609     4.8892     4.9418     5.5663     5.3015 
   C  17    1.7320     3.1719     4.3589     5.2915     2.9963     2.8220 
   C  18    1.0000     4.1647     3.4641     4.5826     2.6767     3.0608 
   C  19    3.7189     1.0000     6.3447     6.9618     4.5828     3.6195 
   C  20    1.7320     4.8208     3.6055     5.0000     1.7820     2.5876 
   C  21    1.7321     6.2773     1.0000     2.0000     4.6586     5.5614 
   C  22    1.0001     5.6583     1.7320     2.9999     3.6779     4.5663 
   C  23    2.0000     6.0422     1.7320     1.7320     5.3565     6.0499 
   C  24    2.6457     4.6747     4.5826     6.0000     1.0000     1.6181 
   C  25    3.0000     6.8481     2.0000     1.0000     6.3140     7.0483 
   C  26    3.4641     7.9420     1.0000     1.0000     6.0881     7.1701 
   C  27    3.0883     3.8817     5.3565     6.6373     1.6180     0.9999 
   C  28    4.5826     8.5772     2.6458     1.0001     7.6309     8.5535 
   C  29    4.2636     5.3426     6.0499     7.5554     1.0000     1.0000 
   H  30    2.8126     1.8701     5.4400     6.1021     4.0500     3.3802 
   H  31    3.8280     2.3949     6.0059     6.0297     6.1589     5.6105 
   H  32    3.8954     1.5714     6.2922     6.5195     5.7503     5.0268 
   H  33    1.2166     3.7317     3.5660     4.0774     4.2264     4.3328 
   H  34    1.8742     3.8802     3.7691     3.9119     5.0560     5.1179 
   H  35    2.7402     3.6808     4.5196     4.4167     5.7904     5.6810 
   H  36    3.4116     3.1770     5.3416     5.2261     6.1736     5.8509 
   H  37    0.8743     4.7817     2.9436     4.2029     2.6542     3.3532 
   H  38    2.1828     5.3918     3.6166     5.1440     1.4934     2.6729 
   H  39    1.4155     5.1958     2.9898     4.4224     2.2511     3.2017 
   H  40    0.6200     4.4386     2.8292     3.4849     4.0543     4.4416 
   H  41    1.8397     6.4965     0.8743     2.3715     4.2865     5.3307 
   H  42    2.1943     5.7669     2.3451     2.0295     5.6760     6.2236 
   H  43    1.4332     5.4598     2.0295     2.3451     4.8844     5.4867 
   H  44    2.8292     7.4905     0.6200     2.2901     4.8146     6.0366 
   H  45    5.1346     0.6200     7.7583     8.3234     5.6125     4.3624 
   H  46    4.8360     0.6201     7.3674     7.7283     5.9952     4.9544 
   H  47    3.6765     6.0727     4.9251     6.5473     0.6201     2.2160 
   H  48    2.9448     3.2782     5.3946     6.5473     2.2160     1.4537 
   H  49    4.7391     8.9300     2.5121     1.1767     7.5902     8.6120 
   H  50    5.1928     9.1034     3.2380     1.6200     8.2476     9.1725 
   H  51    4.5068     8.2560     2.9083     1.1766     7.7212     8.5397 
   H  52    4.8590     5.8349     6.5404     8.0867     1.4537     1.4537 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.6180     1.6180     0.0000 
   C  16    1.6180     1.0000     1.0000     0.0000 
   C  17    1.7820     2.5877     1.7820     2.5877     0.0000 
   C  18    2.6767     3.3318     2.0886     3.0609     1.0000     0.0000 
   C  19    1.0000     1.7821     2.5876     2.5876     2.1756     3.1718 
   C  20    3.5129     4.2636     3.0883     4.0554     1.7320     1.0000 
   C  21    4.5586     4.7075     3.0936     3.9028     3.4641     2.6458 
   C  22    3.9959     4.3397     2.7495     3.6928     2.6458     1.7321 
   C  23    4.3133     4.2523     2.7194     3.3398     3.6055     3.0000 
   C  24    3.6779     4.5664     3.6779     4.5664     2.0000     1.7320 
   C  25    5.1398     4.9406     3.5222     3.9685     4.5826     4.0000 
   C  26    6.2115     6.2363     4.6656     5.3385     5.1961     4.3589 
   C  27    3.1828     4.1528     3.6176     4.3673     1.8366     2.0886 
   C  28    6.8718     6.6439     5.2539     5.6584     6.2450     5.5678 
   C  29    4.7980     5.7708     5.1502     5.9555     3.3805     3.3317 
   H  30    0.6200     1.6154     1.8211     2.1027     1.3313     2.3058 
   H  31    1.6116     0.6200     2.0014     1.1202     3.1854     3.8802 
   H  32    1.1202     0.6200     2.1990     1.6117     2.8882     3.7317 
   H  33    2.0014     2.1989     0.6200     1.6116     1.5351     1.5714 
   H  34    2.1989     2.0014     0.6200     1.1202     2.2972     2.3948 
   H  35    2.1989     1.6116     1.1202     0.6199     2.8881     3.1769 
   H  36    2.0014     1.1202     1.6116     0.6200     3.1854     3.6808 
   H  37    3.2622     3.8518     2.4703     3.4685     1.6199     0.6200 
   H  38    4.1271     4.8835     3.6803     4.6575     2.3451     1.5967 
   H  39    3.7557     4.4001     3.0540     4.0507     2.0295     1.0812 
   H  40    2.7191     2.9435     1.3374     2.2804     1.8396     1.4158 
   H  41    4.8098     5.0688     3.4531     4.3318     3.5191     2.6009 
   H  42    4.0610     3.8720     2.4430     2.9134     3.6166     3.1671 
   H  43    3.7280     3.7359     2.1596     2.8723     2.9898     2.4267 
   H  44    5.8088     6.0595     4.4419     5.2969     4.4726     3.5191 
   H  45    2.2901     2.7084     3.9055     3.6771     3.5568     4.5567 
   H  46    1.8397     1.8744     3.3268     2.8743     3.4874     4.4530 
   H  47    5.1312     6.0096     5.0177     5.9500     3.4280     2.9537 
   H  48    2.5852     3.5672     3.1712     3.8484     1.4355     1.9696 
   H  49    7.2083     7.0506     5.5982     6.0800     6.4446     5.6973 
   H  50    7.4114     7.1364     5.7944     6.1425     6.8428     6.1810 
   H  51    6.5766     6.2723     4.9636     5.2761     6.1022     5.5055 
   H  52    5.3824     6.3627     5.7697     6.5692     3.9982     3.9407 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.8234     0.0000 
   C  21    5.3784     3.0000     0.0000 
   C  22    4.7072     2.0000     1.0000     0.0000 
   C  23    5.2316     3.6056     1.0000     1.7320     0.0000 
   C  24    3.7214     1.0000     4.0000     3.0000     4.5826     0.0000 
   C  25    6.0942     4.5826     1.7320     2.6457     1.0000     5.5677 
   C  26    7.0728     4.5826     1.7320     2.6457     2.0000     5.5677 
   C  27    2.9942     1.7820     4.6586     3.6780     5.0882     1.0000 
   C  28    7.8254     6.0000     3.0000     4.0000     2.6458     7.0000 
   C  29    4.5321     2.5876     5.5614     4.5663     6.1914     1.6180 
   H  30    0.9064     3.0443     4.4776     3.8020     4.3702     3.1103 
   H  31    2.2973     4.8339     5.0161     4.7501     4.4554     5.1738 
   H  32    1.5351     4.6110     5.2922     4.8743     4.8654     4.7972 
   H  33    2.8881     2.5634     2.5698     2.1431     2.3457     3.2496 
   H  34    3.1853     3.3786     2.7836     2.6402     2.2513     4.0789 
   H  35    3.1853     4.1747     3.5603     3.5014     2.8880     4.7971 
   H  36    2.8881     4.6754     4.3739     4.2474     3.7176     5.1738 
   H  37    3.7905     0.8743     2.2146     1.2347     2.7431     1.8396 
   H  38    4.3994     0.6200     3.1671     2.1943     3.8981     1.0813 
   H  39    4.1965     0.6200     2.4267     1.4332     3.1102     1.5968 
   H  40    3.5537     2.2901     1.8397     1.4158     1.7733     3.1407 
   H  41    5.5586     2.7431     0.6200     0.8743     1.6200     3.7289 
   H  42    5.0213     3.8981     1.5967     2.1828     0.6200     4.8384 
   H  43    4.6298     3.1102     1.0812     1.4155     0.6200     4.0630 
   H  44    6.5456     3.4849     1.4158     1.8396     2.2901     4.4186 
   H  45    1.4158     5.1260     6.7881     6.1220     6.6005     4.8658 
   H  46    1.4158     5.1902     6.3727     5.8356     6.0418     5.1361 
   H  47    5.1437     1.9763     4.6134     3.6730     5.3946     1.4537 
   H  48    2.3765     1.9763     4.6134     3.6730     4.9251     1.4537 
   H  49    8.1384     6.0320     3.0634     4.0478     2.9083     7.0274 
   H  50    8.3761     6.6200     3.6200     4.6200     3.2380     7.6200 
   H  51    7.5505     6.0320     3.0634     4.0477     2.5121     7.0274 
   H  52    5.0655     3.1609     6.1020     5.1141     6.7655     2.2160 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    6.0881     6.3140     0.0000 
   C  28    1.7321     1.7321     7.6309     0.0000 
   C  29    7.1701     7.0483     1.6180     8.5535     0.0000 
   H  30    5.2623     6.1796     2.5687     6.9879     4.1815     0.0000 
   H  31    5.0447     6.4551     4.7728     6.7050     6.3908     2.2304 
   H  32    5.5606     6.8440     4.2655     7.2632     5.8702     1.7042 
   H  33    3.2424     4.2104     3.3352     4.9636     4.7894     2.0264 
   H  34    2.9742     4.2407     4.1264     4.6991     5.6096     2.4397 
   H  35    3.4287     4.8829     4.7157     5.0915     6.2651     2.6294 
   H  36    4.2321     5.7117     4.9366     5.8655     6.5366     2.5596 
   H  37    3.7289     3.8787     2.4453     5.2005     3.4499     2.9187 
   H  38    4.8384     4.6147     2.0509     6.1381     2.4337     3.6453 
   H  39    4.0630     3.9715     2.3986     5.4215     3.1347     3.3590 
   H  40    2.7431     3.5191     3.4493     4.4187     4.7469     2.6618 
   H  41    2.2901     1.8396     4.4846     3.3533     5.2290     4.6522 
   H  42    1.0813     2.5068     5.2382     2.8114     6.4565     4.2021 
   H  43    1.5968     2.5068     4.5132     3.2657     5.6798     3.7604 
   H  44    2.6200     1.4158     5.2650     3.1408     5.7996     5.6398 
   H  45    7.4274     8.4730     3.9961     9.1587     5.3507     2.3221 
   H  46    6.7868     7.9897     4.3974     8.5021     5.8999     2.1562 
   H  47    6.3162     5.9202     2.2160     7.5273     1.4537     4.5629 
   H  48    5.9202     6.3162     0.6200     7.5273     2.2160     1.9669 
   H  49    2.1115     1.5201     7.7213     0.6200     8.5397     7.2782 
   H  50    2.2901     2.2901     8.2476     0.6200     9.1725     7.5514 
   H  51    1.5201     2.1114     7.5902     0.6200     8.6120     6.7423 
   H  52    7.7364     7.5404     2.2159     9.0817     0.6200     4.7635 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8298     0.0000 
   H  33    2.6163     2.7509     0.0000 
   H  34    2.2380     2.6163     0.8297     0.0000 
   H  35    1.6169     2.2129     1.6169     0.8704     0.0000 
   H  36    0.8704     1.6170     2.2129     1.6169     0.8297     0.0000 
   H  37    4.3708     4.2886     1.8824     2.6501     3.4904     4.0819 
   H  38    5.4523     5.2286     3.1338     3.9339     4.7505     5.2774 
   H  39    4.9333     4.8122     2.4692     3.2339     4.0769     4.6655 
   H  40    3.3355     3.5001     0.7493     1.2710     2.1412     2.8479 
   H  41    5.4276     5.6303     2.8795     3.2271     4.0458     4.8403 
   H  42    4.0087     4.4916     2.1983     1.8942     2.4044     3.2262 
   H  43    3.9922     4.3398     1.7417     1.7558     2.4909     3.3121 
   H  44    6.4022     6.6260     3.8761     4.1823     4.9739     5.7836 
   H  45    3.0035     2.1855     4.2706     4.4691     4.2971     3.7954 
   H  46    2.0301     1.2729     3.8031     3.8171     3.4825     2.8731 
   H  47    6.6124     6.2507     4.5251     5.3474     6.1233     6.5654 
   H  48    4.1866     3.6552     2.9706     3.7198     4.2396     4.3980 
   H  49    7.1517     7.6705     5.2539     5.0732     5.5349     6.3289 
   H  50    7.1618     7.7532     5.5324     5.2238     5.5593     6.3090 
   H  51    6.2877     6.8877     4.7370     4.3812     4.6884     5.4334 
   H  52    6.9825     6.4407     5.4084     6.2293     6.8840     7.1470 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.3134     0.0000 
   H  39    0.5869     0.7971     0.0000 
   H  40    1.4674     2.7806     2.0284     0.0000 
   H  41    2.0699     2.7986     2.1323     2.1302     0.0000 
   H  42    3.0239     4.2614     3.4644     1.7992     2.2128     0.0000 
   H  43    2.2365     3.4644     2.6674     1.1541     1.6309     0.7971 
   H  44    2.9436     3.3915     2.8665     3.1269     1.0000     2.9097 
   H  45    5.1767     5.6687     5.5492     4.9569     6.9743     6.3473 
   H  46    5.0583     5.7811     5.5142     4.5391     6.6456     5.7096 
   H  47    2.8022     1.5105     2.3074     4.2578     4.1761     5.7711 
   H  48    2.4518     2.3870     2.5515     3.2062     4.5215     5.0045 
   H  49    5.2762     6.1077     5.4328     4.6529     3.3111     3.1811 
   H  50    5.8194     6.7553     6.0411     5.0105     3.9665     3.3548 
   H  51    5.1982     6.2304     5.4809     4.2626     3.5064     2.5411 
   H  52    4.0311     2.9438     3.6813     5.3542     5.7398     7.0482 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.4959     0.0000 
   H  45    6.0088     7.9608     0.0000 
   H  46    5.4857     7.6453     1.0739     0.0000 
   H  47    4.9740     4.5862     6.2113     6.5592     0.0000 
   H  48    4.3255     5.3743     3.4247     3.7834     2.7974     0.0000 
   H  49    3.5194     2.9171     9.4983     8.8901     7.4371     7.6668 
   H  50    3.8564     3.7058     9.6921     9.0042     8.1373     8.1373 
   H  51    3.1165     3.4624     8.8495     8.1430     7.6667     7.4371 
   H  52    6.2665     6.2537     5.7980     6.4081     1.7289     2.7973 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2399     0.8768     0.0000 
   H  52    9.0438     9.6990     9.1615     0.0000 



ATOMIC CHARGES
   O   1   -0.2735329572
   O   2   -0.2739888163
   O   3   -0.2737483277
   O   4   -0.2750719850
   O   5   -0.2522027604
   N   6   -0.2883950240
   N   7   -0.3020929874
   N   8   -0.3277911671
   N   9   -0.2871482204
   N  10   -0.2290831334
   N  11   -0.3481288170
   N  12   -0.2439864185
   C  13    0.1020413874
   C  14   -0.0243498903
   C  15    0.0155776341
   C  16   -0.0349883940
   C  17    0.2368856170
   C  18    0.1049617641
   C  19    0.2310351779
   C  20    0.0159831674
   C  21    0.1090461078
   C  22    0.2344797507
   C  23    0.0515293974
   C  24    0.0375496383
   C  25    0.2249654686
   C  26    0.3088695113
   C  27    0.0484653526
   C  28    0.0123179087
   C  29    0.0935050803
   H  30    0.0596525079
   H  31    0.0288330886
   H  32    0.0288330886
   H  33    0.0464641439
   H  34    0.0464641439
   H  35    0.0281048958
   H  36    0.0281048958
   H  37    0.0598260227
   H  38    0.0350797316
   H  39    0.0350797316
   H  40    0.1495187518
   H  41    0.0599695906
   H  42    0.0381530329
   H  43    0.0381530329
   H  44    0.1510325618
   H  45    0.1449873300
   H  46    0.1449873300
   H  47    0.1664842584
   H  48    0.0847559439
   H  49    0.0433867153
   H  50    0.0433867153
   H  51    0.0433867153
   H  52    0.1026517066


BOND ANGLES
  13    6   15   C3  Nam   C3    107.997
  13    6   17   C3  Nam   C2    126.001
  15    6   17   C3  Nam   C2    126.001
  18    7   22   C3  Nam   C2    120.001
  18    7   40   C3  Nam   HC    120.001
  22    7   40   C2  Nam   HC    119.998
  19    8   45   C2  Nam   HC    120.001
  19    8   46   C2  Nam   HC    119.989
  45    8   46   HC  Nam   HC    120.010
  21    9   26   C3  Nam   C2    119.999
  21    9   44   C3  Nam   HC    120.001
  26    9   44   C2  Nam   HC    120.001
  25   10   26   C2  Nam   C2    120.001
  25   10   28   C2  Nam   C3    120.001
  26   10   28   C2  Nam   C3    119.998
  24   11   29  Car  Nar  Car    108.004
  24   11   47  Car  Nar   HC    125.995
  29   11   47  Car  Nar   HC    126.001
  27   12   29  Car  Nar  Car    107.999
   6   13   14  Nam   C3   C3    108.003
   6   13   19  Nam   C3   C2    126.000
   6   13   30  Nam   C3   HC     62.999
  14   13   19   C3   C3   C2    125.997
  14   13   30   C3   C3   HC    171.002
  19   13   30   C2   C3   HC     63.001
  13   14   16   C3   C3   C3    107.998
  13   14   31   C3   C3   HC    168.001
  13   14   32   C3   C3   HC     84.000
  16   14   31   C3   C3   HC     84.001
  16   14   32   C3   C3   HC    168.001
  31   14   32   HC   C3   HC     84.001
   6   15   16  Nam   C3   C3    108.003
   6   15   33  Nam   C3   HC     84.000
   6   15   34  Nam   C3   HC    168.001
  16   15   33   C3   C3   HC    167.997
  16   15   34   C3   C3   HC     83.996
  33   15   34   HC   C3   HC     84.000
  14   16   15   C3   C3   C3    107.998
  14   16   35   C3   C3   HC    167.999
  14   16   36   C3   C3   HC     84.001
  15   16   35   C3   C3   HC     84.002
  15   16   36   C3   C3   HC    168.001
  35   16   36   HC   C3   HC     83.999
   1   17    6   O2   C2  Nam    119.998
   1   17   18   O2   C2   C3    120.001
   6   17   18  Nam   C2   C3    120.001
   7   18   17  Nam   C3   C2    119.999
   7   18   20  Nam   C3   C3    120.001
   7   18   37  Nam   C3   HC     60.002
  17   18   20   C2   C3   C3    120.001
  17   18   37   C2   C3   HC    179.974
  20   18   37   C3   C3   HC     59.998
   2   19    8   O2   C2  Nam    119.998
   2   19   13   O2   C2   C3    119.997
   8   19   13  Nam   C2   C3    120.005
  18   20   24   C3   C3  Car    120.001
  18   20   38   C3   C3   HC    159.996
  18   20   39   C3   C3   HC     79.997
  24   20   38  Car   C3   HC     80.004
  24   20   39  Car   C3   HC    160.002
  38   20   39   HC   C3   HC     79.999
   9   21   22  Nam   C3   C2    119.999
   9   21   23  Nam   C3   C3    120.001
   9   21   41  Nam   C3   HC     59.999
  22   21   23   C2   C3   C3    120.001
  22   21   41   C2   C3   HC     59.999
  23   21   41   C3   C3   HC    179.974
   3   22    7   O2   C2  Nam    119.998
   3   22   21   O2   C2   C3    120.001
   7   22   21  Nam   C2   C3    120.001
  21   23   25   C3   C3   C2    120.001
  21   23   42   C3   C3   HC    159.996
  21   23   43   C3   C3   HC     79.997
  25   23   42   C2   C3   HC     80.004
  25   23   43   C2   C3   HC    160.002
  42   23   43   HC   C3   HC     79.999
  11   24   20  Nar  Car   C3    126.005
  11   24   27  Nar  Car  Car    107.993
  20   24   27   C3  Car  Car    126.002
   4   25   10   O2   C2  Nam    120.001
   4   25   23   O2   C2   C3    120.001
  10   25   23  Nam   C2   C3    119.999
   5   26    9   O2   C2  Nam    120.001
   5   26   10   O2   C2  Nam    119.998
   9   26   10  Nam   C2  Nam    120.001
  12   27   24  Nar  Car  Car    108.004
  12   27   48  Nar  Car   HC    126.001
  24   27   48  Car  Car   HC    125.995
  10   28   49  Nam   C3   HC     90.004
  10   28   50  Nam   C3   HC    179.974
  10   28   51  Nam   C3   HC     89.996
  49   28   50   HC   C3   HC     90.000
  49   28   51   HC   C3   HC    179.974
  50   28   51   HC   C3   HC     90.000
  11   29   12  Nar  Car  Nar    108.001
  11   29   52  Nar  Car   HC    126.002
  12   29   52  Nar  Car   HC    125.997


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


CHIRAL ATOMS
  20   24   27   48      0.026
  20   24   27   48      0.026
  20   24   27   48      0.026