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Apafant
Apafant ID: API-28844
CAS:105219-56-5
Supplier:APIchem

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SMILES:Clc1c(C2=NCc3n(c4sc(CCC(=O)N5CCOCC5)cc24)c(nn3)C)cccc1	ChemMol.com
FORMULA: C22H22ClN5O2S
MASS: 455.9604
EXACT MASS: 455.1182736
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    4.5845     0.0000 
   O   3    9.7914     5.2992     0.0000 
   O   4    7.2186     3.6728     3.6056     0.0000 
   N   5    7.9820     3.7016     2.0000     1.7320     0.0000 
   N   6    3.8939     1.7572     6.7317     5.4292     5.3464     0.0000 
   N   7    1.6573     3.1962     8.4941     6.3508     6.8157     2.2470 
   N   8    4.2396     3.3485     7.9792     7.0173     6.7942     1.6117 
   N   9    5.0283     3.0691     7.2038     6.6304     6.1878     1.6094 
   C  10    8.8469     4.6765     1.7320     2.0000     1.0000     6.3409 
   C  11    8.0769     3.5672     1.7321     2.6458     1.0001     5.0325 
   C  12    5.3849     1.7764     4.5825     1.9999     2.6457     3.4971 
   C  13    6.2511     2.0845     3.6056     1.7320     1.7321     3.8204 
   C  14    4.5212     0.9941     5.2915     2.9999     3.4641     2.5703 
   C  15    2.9982     1.6117     6.8039     4.5573     5.0499     1.8019 
   C  16    3.7359     0.9941     6.2741     4.5573     4.6944     1.0000 
   C  17    7.1157     3.0843     3.0000     1.0000     0.9999     4.8186 
   C  18    9.0176     4.4626     1.0000     3.4641     1.7321     5.8045 
   C  19    9.7133     5.3907     1.0001     3.0000     1.7321     6.9695 
   C  20    3.6086     1.6094     6.2636     3.6729     4.3906     2.5893 
   C  21    2.0000     2.5893     7.8028     5.4292     6.0306     2.2470 
   C  22    3.4203     2.7047     7.7242     6.3508     6.3412     0.9999 
   C  23    2.4846     3.2384     8.4620     6.7204     6.9400     1.8019 
   C  24    4.8528     2.0996     6.3699     5.6365     5.2391     0.9940 
   C  25    1.7321     3.2702     8.2474     5.5048     6.3696     3.2296 
   C  26    5.6517     1.9849     5.4323     5.0974     4.4586     1.7763 
   C  27    1.0000     4.2251     9.2474     6.4512     7.3650     3.9354 
   C  28    2.6457     3.2448     7.7886     4.7764     5.8399     3.7088 
   C  29    1.7320     4.9841     9.7800     6.7412     7.8388     4.8855 
   C  30    3.0000     4.1856     8.4141     5.1614     6.4271     4.7049 
   C  31    2.6457     4.9675     9.3964     6.1608     7.4148     5.2147 
   H  32    8.4752     4.4872     2.3452     1.4332     1.0813     6.2041 
   H  33    9.2697     5.2155     2.0295     2.1944     1.5967     6.9057 
   H  34    7.9817     3.4072     2.0295     3.1512     1.5968     4.7239 
   H  35    7.4571     2.9582     2.3451     2.4059     1.0812     4.4683 
   H  36    5.0318     2.0449     5.1245     2.1943     3.1512     3.6432 
   H  37    5.8220     2.3930     4.3997     1.4331     2.4059     4.1170 
   H  38    6.6850     2.2920     3.1102     2.0295     1.4156     3.9352 
   H  39    5.8934     1.5256     3.8982     2.3451     2.1829     3.2294 
   H  40    9.9270     5.7309     1.5968     2.9561     2.0295     7.3657 
   H  41   10.3270     5.9752     1.0813     3.5890     2.3452     7.5236 
   H  42    9.5092     4.9314     1.0812     4.0761     2.3451     6.1708 
   H  43    8.7365     4.1535     1.5967     3.7221     2.0296     5.3741 
   H  44    3.5578     2.2072     6.5485     3.6663     4.6121     3.1666 
   H  45    2.9021     3.6456     8.7633     7.2155     7.3297     2.0318 
   H  46    2.1404     3.8125     9.0638     7.2155     7.5102     2.4219 
   H  47    5.3318     1.3729     5.2306     4.5592     4.0650     1.5943 
   H  48    6.1765     2.1572     4.8635     4.8373     4.0237     2.3459 
   H  49    6.0187     2.6006     5.6946     5.6522     4.8992     2.1301 
   H  50    3.1408     2.7778     7.1721     4.1740     5.2203     3.4992 
   H  51    1.8396     5.5591    10.3981     7.3543     8.4586     5.3505 
   H  52    3.6200     4.3636     8.2377     4.8602     6.2387     5.0816 
   H  53    3.1407     5.5349     9.8082     6.4771     7.8148     5.8322 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.7047     0.0000 
   N   9    3.4079     0.9941     0.0000 
   C  10    7.7478     7.7942     7.1811     0.0000 
   C  11    6.7623     6.3503     5.6403     1.7320     0.0000 
   C  12    4.3803     5.1056     4.8378     3.4641     3.0000     0.0000 
   C  13    5.1023     5.3684     4.9201     2.6458     2.0000     0.9999 
   C  14    3.4079     4.1808     4.0157     4.3589     3.6056     1.0000 
   C  15    1.8020     3.1961     3.4078     5.9633     5.0830     2.5788 
   C  16    2.2470     2.5892     2.5702     5.6654     4.5433     2.5788 
   C  17    6.0505     6.3568     5.8725     1.7320     1.7320     1.7321 
   C  18    7.6535     7.0057     6.2142     2.0000     1.0000     4.0000 
   C  19    8.5367     8.3369     7.6401     0.9999     2.0000     4.3588 
   C  20    2.7047     4.1065     4.1807     5.2388     4.5922     1.7764 
   C  21    1.0000     3.2384     3.7205     6.9276     6.0830     3.4971 
   C  22    1.8020     0.9941     1.6095     7.3338     6.0303     4.3803 
   C  23    1.0000     1.7572     2.5702     7.9123     6.7412     4.7205 
   C  24    3.1962     1.6094     0.9940     6.2368     4.7499     3.8562 
   C  25    1.6934     4.2144     4.7205     7.1938     6.5663     3.7345 
   C  26    4.0172     2.5787     1.7763     5.4419     3.8677     3.5374 
   C  27    1.9342     4.6373     5.2919     8.1785     7.5653     4.7255 
   C  28    2.6196     4.9287     5.2919     6.5857     6.1738     3.2062 
   C  29    2.9340     5.6372     6.2805     8.5818     8.1455     5.2006 
   C  30    3.4249     5.8792     6.2805     7.0802     6.8724     3.8725 
   C  31    3.5501     6.1894     6.7205     8.0789     7.8325     4.8353 
   H  32    7.4585     7.7127     7.1665     0.6201     2.0296     3.1021 
   H  33    8.2332     8.3801     7.7845     0.6200     2.3451     3.8917 
   H  34    6.5882     5.9501     5.1880     2.3451     0.6200     3.1670 
   H  35    6.1504     5.8362     5.1736     2.0295     0.6199     2.4267 
   H  36    4.1891     5.2501     5.0946     3.8917     3.5889     0.6201 
   H  37    4.9178     5.7256     5.4474     3.1021     2.9561     0.6200 
   H  38    5.4412     5.4090     4.8570     2.4059     1.4331     1.5967 
   H  39    4.6465     4.7600     4.3001     3.1512     2.1944     1.0812 
   H  40    8.8242     8.7804     8.1202     1.0812     2.5069     4.5429 
   H  41    9.1349     8.8566     8.1295     1.5968     2.5069     4.9780 
   H  42    8.1021     7.2811     6.4417     2.5068     1.5968     4.5875 
   H  43    7.3135     6.5017     5.6793     2.5068     1.0813     3.9399 
   H  44    2.9374     4.6371     4.7695     5.3901     4.9290     1.9694 
   H  45    1.5816     1.4294     2.3702     8.3147     7.0604     5.2195 
   H  46    1.0528     2.1813     3.0805     8.4743     7.3395     5.2196 
   H  47    3.7408     2.7666     2.1302     5.0617     3.5839     2.9312 
   H  48    4.5622     3.1892     2.3459     4.9862     3.3541     3.4721 
   H  49    4.3647     2.5326     1.5943     5.8630     4.2240     4.1475 
   H  50    2.8188     4.8575     5.1070     5.9674     5.5666     2.5896 
   H  51    3.2825     5.9769     6.6795     9.2010     8.7594     5.8197 
   H  52    3.9789     6.3435     6.6795     6.8235     6.7642     3.7878 
   H  53    4.1528     6.8046     7.3405     8.4311     8.2839     5.2848 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    3.3235     1.6095     0.0000 
   C  16    3.0518     1.6095     1.0000     0.0000 
   C  17    1.0001     2.6458     4.2551     4.0465     0.0000 
   C  18    3.0001     4.5826     6.0194     5.4135     2.6458     0.0000 
   C  19    3.4641     5.1961     6.7791     6.3844     2.6457     1.7321 
   C  20    2.6707     0.9941     0.9941     1.6117     3.5073     5.5737 
   C  21    4.2996     2.5703     1.0001     1.8020     5.2069     7.0186 
   C  22    4.7867     3.4079     2.2469     1.8019     5.7867     6.7890 
   C  23    5.2917     3.7205     2.2469     2.2469     6.2805     7.5607 
   C  24    3.9286     3.0692     2.7047     1.7572     4.8872     5.3969 
   C  25    4.6550     2.9610     1.6934     2.6579     5.4634     7.5393 
   C  26    3.3657     2.9628     3.1323     2.1343     4.2502     4.4469 
   C  27    5.6537     3.9605     2.6196     3.5241     6.4506     8.5364 
   C  28    4.1902     2.6481     1.9343     2.9202     4.8812     7.1690 
   C  29    6.1763     4.5658     3.4249     4.3860     6.8809     9.1351 
   C  30    4.8724     3.4891     2.9341     3.9173     5.4372     7.8724 
   C  31    5.8340     4.3694     3.5502     4.5497     6.4284     8.8320 
   H  32    2.4060     4.0507     5.6595     5.4577     1.4156     2.5069 
   H  33    3.1512     4.8281     6.4376     6.1970     2.1828     2.5068 
   H  34    2.1943     3.6167     4.9863     4.3439     2.1828     1.0813 
   H  35    1.4332     2.9898     4.4637     3.9403     1.4156     1.5968 
   H  36    1.5967     1.0812     2.4247     2.6647     2.1830     4.5876 
   H  37    1.0812     1.5967     3.1258     3.1929     1.4156     3.9399 
   H  38    0.6201     2.1829     3.7082     3.2860     1.0813     2.4267 
   H  39    0.6200     1.4155     2.9119     2.5145     1.5968     3.1672 
   H  40    3.7221     5.4395     7.0427     6.7231     2.8113     2.3451 
   H  41    4.0762     5.8078     7.3851     6.9675     3.2657     2.0296 
   H  42    3.5889     5.1245     6.5141     5.8553     3.2657     0.6200 
   H  43    2.9562     4.3998     5.7464     5.0664     2.8114     0.6200 
   H  44    2.9468     1.4478     1.4480     2.2101     3.6696     5.9246 
   H  45    5.7252     4.2229     2.8184     2.6777     6.7223     7.8349 
   H  46    5.8411     4.2230     2.6778     2.8184     6.8213     8.1697 
   H  47    2.8301     2.3442     2.6406     1.6674     3.7559     4.2734 
   H  48    3.1284     3.0634     3.5162     2.5435     3.9318     3.8706 
   H  49    3.9262     3.5818     3.6632     2.6645     4.7738     4.6964 
   H  50    3.5776     2.0851     1.6998     2.6138     4.2613     6.5636 
   H  51    6.7937     5.1730     3.9788     4.9174     7.5009     9.7475 
   H  52    4.7766     3.5651     3.2826     4.2281     5.2397     7.7604 
   H  53    6.2844     4.8904     4.1529     5.1528     6.8196     9.2838 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.1174     0.0000 
   C  21    7.7620     1.7572     0.0000 
   C  22    7.9694     3.1961     2.2470     0.0000 
   C  23    8.6212     3.2384     1.8019     1.0000     0.0000 
   C  24    6.7426     3.3485     3.2385     1.6117     2.5892     0.0000 
   C  25    8.0916     1.9849     0.9999     3.2295     2.6579     4.2144 
   C  26    5.8677     3.5213     3.8686     2.5818     3.5274     1.0000 
   C  27    9.0842     2.9845     1.7320     3.7088     2.9202     4.9287 
   C  28    7.5266     1.6810     1.7321     3.9353     3.5241     4.6373 
   C  29    9.5261     3.5720     2.6457     4.7049     3.9173     5.8792 
   C  30    8.0544     2.5841     2.6457     4.8855     4.3859     5.6372 
   C  31    9.0512     3.4125     3.0000     5.2147     4.5497     6.1894 
   H  32    1.5967     4.8729     6.5978     7.1823     7.6950     6.1975 
   H  33    1.0812     5.6652     7.3837     7.8935     8.4410     6.8336 
   H  34    2.5069     4.6103     5.9818     5.7100     6.4799     4.3409 
   H  35    2.5068     3.9789     5.4636     5.4681     6.1521     4.2511 
   H  36    4.8281     1.4887     3.2449     4.4439     4.6530     4.1402 
   H  37    4.0506     2.2459     3.9996     4.9948     5.3073     4.4620 
   H  38    3.1021     3.1633     4.7034     4.9279     5.5289     3.8854 
   H  39    3.8918     2.4079     3.9082     4.2076     4.7614     3.3088 
   H  40    0.6200     6.3185     8.0086     8.3629     8.9692     7.2006 
   H  41    0.6201     6.7342     8.3709     8.5232     9.1973     7.2541 
   H  42    2.0295     6.1184     7.5094     7.1385     7.9515     5.6819 
   H  43    2.3451     5.3931     6.7381     6.3433     7.1545     4.8984 
   H  44    6.3134     0.6201     1.9397     3.6948     3.6096     3.9585 
   H  45    8.9817     3.8124     2.4219     1.0528     0.6200     2.6275 
   H  46    9.2026     3.6456     2.0318     1.5817     0.6201     3.1894 
   H  47    5.5713     2.9382     3.4588     2.5372     3.3961     1.1767 
   H  48    5.3473     3.7603     4.3298     3.1925     4.1237     1.6200 
   H  49    6.2120     4.1151     4.3288     2.7682     3.7578     1.1766 
   H  50    6.9067     1.1706     1.8397     3.8794     3.6244     4.3680 
   H  51   10.1461     4.1789     3.1407     5.0815     4.2281     6.3434 
   H  52    7.8120     2.7589     3.1408     5.3505     4.9175     5.9769 
   H  53    9.4153     3.9570     3.6200     5.8321     5.1528     6.8046 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.7813     0.0000 
   C  27    1.0000     5.5990     0.0000 
   C  28    1.0000     5.0268     1.7320     0.0000 
   C  29    1.7320     6.4995     0.9999     1.9999     0.0000 
   C  30    1.7321     6.0136     2.0000     0.9999     1.7320     0.0000 
   C  31    2.0001     6.6822     1.7321     1.7320     1.0000     1.0000 
   H  32    6.7931     5.4715     7.7651     6.1330     8.1186     6.5748 
   H  33    7.5898     6.0525     8.5621     6.9274     8.9104     7.3535 
   H  34    6.5487     3.4126     7.5398     6.2471     8.1823     7.0092 
   H  35    5.9497     3.4197     6.9483     5.5741     7.5384     6.2944 
   H  36    3.3321     3.9493     4.3009     2.6985     4.6980     3.2948 
   H  37    4.1280     4.0952     5.0980     3.4836     5.4803     4.0223 
   H  38    5.1427     3.1903     6.1425     4.7424     6.7123     5.4603 
   H  39    4.3736     2.7611     5.3720     4.0319     5.9760     4.8074 
   H  40    8.2688     6.3570     9.2508     7.6425     9.6340     8.1021 
   H  41    8.7099     6.3533     9.7031     8.1465    10.1459     8.6692 
   H  42    8.0693     4.7033     9.0626     7.7345     9.6878     8.4584 
   H  43    7.3249     3.9274     8.3137     7.0319     8.9650     7.7910 
   H  44    1.8384     4.1391     2.7978     1.2449     3.2319     2.0413 
   H  45    3.2638     3.6161     3.4541     4.1427     4.4405     4.9948 
   H  46    2.7217     4.1401     2.7631     3.6689     3.7301     4.4430 
   H  47    4.3220     0.6201     5.1877     4.4905     6.0521     5.4663 
   H  48    5.1987     0.6200     6.0604     5.3485     6.9288     6.3156 
   H  49    5.2736     0.6200     6.0461     5.5805     6.9734     6.5738 
   H  50    1.4158     4.6509     2.2901     0.6200     2.6200     1.4157 
   H  51    2.2901     7.0093     1.4157     2.6200     0.6200     2.2901 
   H  52    2.2901     6.2675     2.6200     1.4158     2.2901     0.6200 
   H  53    2.6201     7.2822     2.2901     2.2901     1.4158     1.4158 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    7.5749     0.0000 
   H  33    8.3533     0.7970     0.0000 
   H  34    7.9431     2.6464     2.9532     0.0000 
   H  35    7.2456     2.1562     2.6462     0.7970     0.0000 
   H  36    4.2721     3.4641     4.2612     3.7808     3.0299     0.0000 
   H  37    5.0129     2.6670     3.4641     3.2390     2.4519     0.7971 
   H  38    6.4108     2.3122     2.9753     1.5762     0.8348     2.2064 
   H  39    5.7307     2.9754     3.6918     2.2153     1.5764     1.6889 
   H  40    9.1021     1.5278     0.7847     3.0557     2.9499     4.9563 
   H  41    9.6666     2.1653     1.5279     2.9500     3.0557     5.4480 
   H  42    9.4108     3.0557     2.9498     1.5279     2.1652     5.1826 
   H  43    8.7272     2.9500     3.0557     0.7848     1.5279     4.5500 
   H  44    2.9352     4.9674     5.7644     5.0115     4.3303     1.5036 
   H  45    5.1212     8.1308     8.8605     6.7548     6.4887     5.1941 
   H  46    4.4685     8.2368     8.9923     7.0895     6.7457     5.1025 
   H  47    6.1735     5.0363     5.6606     3.2027     3.0754     3.3310 
   H  48    7.0419     5.0685     5.6033     2.8614     2.9570     3.9552 
   H  49    7.2083     5.9396     6.4800     3.7151     3.8338     4.5680 
   H  50    2.2901     5.5194     6.3147     5.6563     4.9709     2.0788 
   H  51    1.4158     8.7355     9.5266     8.7882     8.1509     5.3180 
   H  52    1.4158     6.2899     7.0524     6.9543     6.2097     3.1799 
   H  53    0.6200     7.9048     8.6704     8.4250     7.7087     4.7002 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.6889     0.0000 
   H  39    1.4515     0.7971     0.0000 
   H  40    4.1621     3.4440     4.2097     0.0000 
   H  41    4.6694     3.6945     4.4884     0.7971     0.0000 
   H  42    4.5499     3.0000     3.7118     2.6463     2.1562     0.0000 
   H  43    3.9768     2.3439     3.0001     2.9532     2.6463     0.7970 
   H  44    2.3005     3.4979     2.7970     6.4581     6.9334     6.4922 
   H  45    5.8187     5.9141     5.1690     9.3574     9.5440     8.1902 
   H  46    5.7905     6.1042     5.3278     9.5375     9.7838     8.5663 
   H  47    3.5004     2.7276     2.2141     6.0245     6.0905     4.6031 
   H  48    3.9786     2.8519     2.5626     5.8587     5.8111     4.1016 
   H  49    4.6965     3.6993     3.3337     6.7303     6.6635     4.8807 
   H  50    2.8655     4.1375     3.4421     7.0260     7.5267     7.1341 
   H  51    6.0998     7.3264     6.5856    10.2521    10.7658    10.2971 
   H  52    3.8422     5.3839     4.7911     7.8160     8.4197     8.3599 
   H  53    5.4093     6.8750     6.2222     9.4318    10.0259     9.8720 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    5.7961     0.0000 
   H  45    7.3946     4.2094     0.0000 
   H  46    7.7695     3.9451     0.7732     0.0000 
   H  47    3.8091     3.5520     3.5899     4.0162     0.0000 
   H  48    3.3340     4.3639     4.2318     4.7398     0.8768     0.0000 
   H  49    4.1362     4.7347     3.7463     4.3499     1.2400     0.8768 
   H  50    6.4408     0.6453     4.2419     3.8659     4.0847     4.9210 
   H  51    9.5699     3.8506     4.7047     3.9596     6.5845     7.4597 
   H  52    7.7276     2.1580     5.5325     5.0118     5.6943     6.5185 
   H  53    9.2068     3.4442     5.7166     5.0483     6.7647     7.6293 

              H  49      H  50      H  51      H  52      H  53
              -------------------------------------------------------
   H  49    0.0000 
   H  50    5.2293     0.0000 
   H  51    7.4615     3.2400     0.0000 
   H  52    6.8487     1.6200     2.8059     0.0000 
   H  53    7.8147     2.8059     1.6200     1.6200     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0828640990
   S   2   -0.0749420845
   O   3   -0.3766700018
   O   4   -0.2755912260
   N   5   -0.2970958539
   N   6   -0.2748941057
   N   7   -0.2747915884
   N   8   -0.1320725561
   N   9   -0.1342306623
   C  10    0.0381695118
   C  11    0.0381695118
   C  12   -0.0130787642
   C  13    0.0286095804
   C  14   -0.0071075059
   C  15    0.0320416403
   C  16    0.0966095189
   C  17    0.2160183026
   C  18    0.0634612875
   C  19    0.0634612875
   C  20   -0.0402526963
   C  21    0.0770798567
   C  22    0.1598482091
   C  23    0.1004227932
   C  24    0.1352952433
   C  25    0.0188979656
   C  26   -0.0040765248
   C  27    0.0501327535
   C  28   -0.0511587863
   C  29   -0.0427479174
   C  30   -0.0610507269
   C  31   -0.0603434610
   H  32    0.0487049986
   H  33    0.0487049986
   H  34    0.0487049986
   H  35    0.0487049986
   H  36    0.0322847070
   H  37    0.0322847070
   H  38    0.0361686054
   H  39    0.0361686054
   H  40    0.0575343334
   H  41    0.0575343334
   H  42    0.0575343334
   H  43    0.0575343334
   H  44    0.0632771597
   H  45    0.0589587015
   H  46    0.0589587015
   H  47    0.0308114080
   H  48    0.0308114080
   H  49    0.0308114080
   H  50    0.0624530017
   H  51    0.0632258486
   H  52    0.0617777137
   H  53    0.0618017948


BOND ANGLES
  14    2   16  Car   S2  Car    108.103
  18    3   19   C3   O3   C3    120.000
  10    5   11   C3  Nam   C3    119.994
  10    5   17   C3  Nam   C2    120.003
  11    5   17   C3  Nam   C2    120.003
  16    6   22  Car  Nar  Car    128.569
  16    6   24  Car  Nar  Car    123.578
  22    6   24  Car  Nar  Car    107.853
  21    7   23   C2   N2   C3    128.565
   9    8   22  Nar  Nar  Car    108.101
   8    9   24  Nar  Nar  Car    108.094
   5   10   19  Nam   C3   C3    120.008
   5   10   32  Nam   C3   HC     80.004
   5   10   33  Nam   C3   HC    159.995
  19   10   32   C3   C3   HC    159.988
  19   10   33   C3   C3   HC     79.997
  32   10   33   HC   C3   HC     79.991
   5   11   18  Nam   C3   C3    119.999
   5   11   34  Nam   C3   HC    159.996
   5   11   35  Nam   C3   HC     79.996
  18   11   34   C3   C3   HC     80.005
  18   11   35   C3   C3   HC    160.005
  34   11   35   HC   C3   HC     80.000
  13   12   14   C3   C3  Car    120.003
  13   12   36   C3   C3   HC    160.003
  13   12   37   C3   C3   HC     80.002
  14   12   36  Car   C3   HC     79.994
  14   12   37  Car   C3   HC    159.995
  36   12   37   HC   C3   HC     80.000
  12   13   17   C3   C3   C2    120.002
  12   13   38   C3   C3   HC    160.003
  12   13   39   C3   C3   HC     80.002
  17   13   38   C2   C3   HC     79.996
  17   13   39   C2   C3   HC    159.996
  38   13   39   HC   C3   HC     80.000
   2   14   12   S2  Car   C3    125.947
   2   14   20   S2  Car  Car    108.092
  12   14   20   C3  Car  Car    125.961
  16   15   20  Car  Car  Car    107.854
  16   15   21  Car  Car   C2    128.574
  20   15   21  Car  Car   C2    123.572
   2   16    6   S2  Car  Nar    123.580
   2   16   15   S2  Car  Car    107.849
   6   16   15  Nar  Car  Car    128.571
   4   17    5   O2   C2  Nam    120.007
   4   17   13   O2   C2   C3    119.992
   5   17   13  Nam   C2   C3    120.002
   3   18   11   O3   C3   C3    120.001
   3   18   42   O3   C3   HC     80.001
   3   18   43   O3   C3   HC    160.000
  11   18   42   C3   C3   HC    159.998
  11   18   43   C3   C3   HC     79.999
  42   18   43   HC   C3   HC     80.000
   3   19   10   O3   C3   C3    119.997
   3   19   40   O3   C3   HC    159.996
   3   19   41   O3   C3   HC     79.998
  10   19   40   C3   C3   HC     80.007
  10   19   41   C3   C3   HC    160.005
  40   19   41   HC   C3   HC     79.998
  14   20   15  Car  Car  Car    108.101
  14   20   44  Car  Car   HC    125.939
  15   20   44  Car  Car   HC    125.960
   7   21   15   N2   C2  Car    128.569
   7   21   25   N2   C2  Car    115.717
  15   21   25  Car   C2  Car    115.714
   6   22    8  Nar  Car  Nar    107.848
   6   22   23  Nar  Car   C3    128.573
   8   22   23  Nar  Car   C3    123.578
   7   23   22   N2   C3  Car    128.579
   7   23   45   N2   C3   HC    154.279
   7   23   46   N2   C3   HC     77.135
  22   23   45  Car   C3   HC     77.143
  22   23   46  Car   C3   HC    154.286
  45   23   46   HC   C3   HC     77.143
   6   24    9  Nar  Car  Nar    108.103
   6   24   26  Nar  Car   C3    125.949
   9   24   26  Nar  Car   C3    125.948
  21   25   27   C2  Car  Car    120.000
  21   25   28   C2  Car  Car    120.007
  27   25   28  Car  Car  Car    119.993
  24   26   47  Car   C3   HC     90.004
  24   26   48  Car   C3   HC    179.974
  24   26   49  Car   C3   HC     90.002
  47   26   48   HC   C3   HC     89.993
  47   26   49   HC   C3   HC    179.974
  48   26   49   HC   C3   HC     90.000
   1   27   25   Cl  Car  Car    119.999
   1   27   29   Cl  Car  Car    120.001
  25   27   29  Car  Car  Car    120.000
  25   28   30  Car  Car  Car    120.007
  25   28   50  Car  Car   HC    119.997
  30   28   50  Car  Car   HC    119.996
  27   29   31  Car  Car  Car    120.007
  27   29   51  Car  Car   HC    119.996
  31   29   51  Car  Car   HC    119.997
  28   30   31  Car  Car  Car    120.000
  28   30   52  Car  Car   HC    120.009
  31   30   52  Car  Car   HC    119.991
  29   31   30  Car  Car  Car    119.993
  29   31   53  Car  Car   HC    120.003
  30   31   53  Car  Car   HC    120.004


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