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Catharanthine
Catharanthine ID: API-45802
CAS:2468-21-5
Supplier:APIchem

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SMILES:O(C(=O)[C@@]12[C@@H]3N(C[C@@H](C1)C=C3CC)CCc1c2[nH]c2c1cccc2)C	ChemMol.com
FORMULA: C21H24N2O2
MASS: 336.4275
EXACT MASS: 336.1837780
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.8794     0.0000 
   N   3    3.5315     2.8043     0.0000 
   N   4    1.5655     0.5269     3.2383     0.0000 
   C   5    1.7321     1.5320     1.8019     1.7572     0.0000 
   C   6    2.6457     2.3862     1.0000     2.7046     1.0000     0.0000 
   C   7    1.7493     3.0140     3.0611     2.9604     1.8002     2.0694 
   C   8    0.9657     1.9844     2.7324     1.9210     1.0417     1.7761 
   C   9    3.0489     3.3577     1.7673     3.5787     1.8330     1.1255 
   C  10    3.0347     3.2960     1.6781     3.5267     1.7760     1.0416 
   C  11    1.8665     0.5863     2.2469     0.9940     1.0000     1.8019 
   C  12    2.6882     3.5454     2.6512     3.6287     2.0693     1.8001 
   C  13    3.9108     2.6877     1.0000     3.1961     2.2470     1.8019 
   C  14    2.8438     1.0922     2.2469     1.6117     1.8019     2.2469 
   C  15    3.6528     2.0627     1.8018     2.5892     2.2469     2.2469 
   C  16    1.0000     1.0000     2.7375     0.9274     1.0001     2.0000 
   C  17    4.0346     4.1517     1.8974     4.4382     2.6838     1.7703 
   C  18    3.1400     1.2822     3.2384     1.6095     2.5892     3.1961 
   C  19    2.5265     1.0391     3.7204     0.9941     2.5702     3.4078 
   C  20    4.6283     5.0231     2.8970     5.2577     3.5080     2.6865 
   C  21    4.1497     2.3139     3.9557     2.5937     3.5855     4.0911 
   C  22    3.1664     2.0460     4.7527     1.8471     3.5570     4.4306 
   C  23    4.5836     2.9186     4.9415     3.0378     4.3573     4.9823 
   C  24    1.0001     2.2771     4.4406     1.7953     2.6458     3.6056 
   C  25    4.1699     2.8161     5.2832     2.7494     4.3456     5.1263 
   H  26    3.4601     3.1799     0.8141     3.5328     1.8500     0.8500 
   H  27    1.5119     3.2023     3.8208     3.0073     2.3255     2.8209 
   H  28    0.6224     1.4838     2.9192     1.3321     1.1174     2.0633 
   H  29    0.6435     2.2779     3.3521     2.0716     1.6387     2.3901 
   H  30    3.3099     3.8731     2.3594     4.0442     2.3419     1.7373 
   H  31    3.6614     3.8320     1.7684     4.0994     2.3423     1.4710 
   H  32    3.1914     4.1603     3.1311     4.2273     2.6893     2.3594 
   H  33    4.3905     3.2865     1.0528     3.7866     2.6778     2.0319 
   H  34    4.4328     3.0417     1.5815     3.5657     2.8184     2.4218 
   H  35    4.2705     2.6649     2.0318     3.1894     2.8184     2.6777 
   H  36    3.8916     2.1247     2.4218     2.6275     2.6777     2.8184 
   H  37    4.6191     4.5941     2.0769     4.9198     3.1846     2.2164 
   H  38    3.9644     3.8072     1.3218     4.1482     2.4352     1.4459 
   H  39    1.1170     1.1183     3.6095     0.6200     1.9397     2.9373 
   H  40    4.1848     4.7792     2.9762     4.9599     3.2473     2.5539 
   H  41    5.0610     5.5849     3.5168     5.7942     4.0588     3.2792 
   H  42    5.1087     5.3282     2.9490     5.6085     3.8518     2.9463 
   H  43    4.5829     2.7090     3.8934     3.0594     3.8115     4.1793 
   H  44    3.0780     2.3381     5.1268     2.0115     3.7686     4.7014 
   H  45    5.2036     3.5228     5.4053     3.6563     4.9350     5.5161 
   H  46    1.1766     1.8095     4.2496     1.2929     2.5121     3.5086 
   H  47    1.6200     2.6859     5.0215     2.1694     3.2380     4.2100 
   H  48    1.1766     2.8043     4.7060     2.3545     2.9083     3.8024 
   H  49    4.6123     3.3864     5.9007     3.2702     4.9184     5.7237 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0416     0.0000 
   C   9    1.7673     2.0832     0.0000 
   C  10    1.8002     2.0693     0.0907     0.0000 
   C  11    2.6513     1.6782     2.7977     2.7323     0.0000 
   C  12    1.0417     1.8001     0.9708     1.0416     3.0610     0.0000 
   C  13    3.8305     3.2822     2.7445     2.6541     2.2469     3.5770 
   C  14    3.5770     2.6541     3.3621     3.2821     0.9999     3.8303 
   C  15    4.0245     3.2535     3.3425     3.2534     1.8019     4.0244 
   C  16    2.0491     1.0078     2.7301     2.6877     0.8678     2.7062 
   C  17    2.7152     3.0693     0.9932     1.0001     3.5698     1.7701 
   C  18    4.2479     3.2396     4.2899     4.2143     1.6117     4.6585 
   C  19    3.9444     2.9028     4.3967     4.3345     1.6094     4.5578 
   C  20    3.0660     3.6785     1.6792     1.7322     4.4529     2.0246 
   C  21    5.2779     4.2743     5.2089     5.1286     2.6315     5.6479 
   C  22    4.7656     3.7402     5.3900     5.3318     2.6286     5.4753 
   C  23    5.9308     4.8955     6.0794     6.0036     3.3620     6.4229 
   C  24    2.6493     1.9656     4.0484     4.0348     2.4974     3.6427 
   C  25    5.7083     4.6702     6.1583     6.0921     3.3608     6.3472 
   H  26    2.5962     2.5467     1.0295     0.9479     2.5941     1.9817 
   H  27    0.8499     1.3207     2.6172     2.6495     2.9784     1.8380 
   H  28    1.6387     0.6200     2.5986     2.5711     1.3271     2.4124 
   H  29    1.1173     0.6200     2.5783     2.5785     2.1059     2.0981 
   H  30    1.7684     2.3679     0.6199     0.7094     3.3330     0.7470 
   H  31    2.3594     2.6960     0.6200     0.6267     3.2547     1.4511 
   H  32    1.4559     2.3593     1.3687     1.4559     3.6806     0.6200 
   H  33    4.1012     3.6821     2.7813     2.6949     2.8184     3.6947 
   H  34    4.4439     3.8595     3.3450     3.2551     2.6777     4.1932 
   H  35    4.5665     3.8419     3.7182     3.6276     2.4219     4.4773 
   H  36    4.4774     3.6277     3.9298     3.8418     2.0318     4.5664 
   H  37    3.3351     3.6566     1.6004     1.5968     4.0079     2.3823 
   H  38    2.8790     3.0190     1.1259     1.0813     3.2210     2.0709 
   H  39    2.7407     1.7531     3.6637     3.6251     1.4479     3.5467 
   H  40    2.5452     3.2610     1.4443     1.5201     4.2304     1.5127 
   H  41    3.4149     4.1332     2.2272     2.2901     5.0224     2.3878 
   H  42    3.6181     4.1469     2.0790     2.1116     4.7464     2.5842 
   H  43    5.5676     4.6006     5.3047     5.2199     2.9247     5.8360 
   H  44    4.7699     3.7823     5.5872     5.5367     2.9207     5.5662 
   H  45    6.5368     5.5041     6.6249     6.5469     3.9461     7.0039 
   H  46    2.9259     2.0694     4.1133     4.0863     2.1396     3.8485 
   H  47    3.2368     2.5855     4.6681     4.6547     2.9913     4.2448 
   H  48    2.4989     2.0526     4.0776     4.0778     2.9436     3.5348 
   H  49    6.2111     5.1809     6.7408     6.6766     3.9446     6.8924 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8019     0.0000 
   C  15    0.9999     1.0000     0.0000 
   C  16    2.9751     1.8561     2.6550     0.0000 
   C  17    2.8724     3.9475     3.6855     3.6431     0.0000 
   C  18    2.7046     0.9941     1.7572     2.2788     4.9263     0.0000 
   C  19    3.4078     1.6095     2.5702     1.8970     5.1776     0.9941 
   C  20    3.8662     4.9109     4.6845     4.4041     1.0000     5.8777 
   C  21    3.2259     1.8471     2.2274     3.3127     5.7583     1.0355 
   C  22    4.3932     2.5937     3.4988     2.7702     6.1976     1.7656 
   C  23    4.2517     2.7494     3.2518     3.8922     6.6967     1.7895 
   C  24    4.7007     3.3593     4.2829     1.7320     5.0347     3.3687 
   C  25    4.7491     3.0378     3.7734     3.6727     6.8913     2.0571 
   H  26    1.8133     2.8553     2.5732     2.8501     1.1168     3.8435 
   H  27    4.5090     3.9670     4.5648     2.2042     3.5593     4.4829 
   H  28    3.2911     2.3258     3.0734     0.4894     3.5608     2.7652 
   H  29    3.8857     3.1053     3.7932     1.2876     3.5714     3.5601 
   H  30    3.3483     3.9566     3.9624     3.1545     1.0593     4.8656 
   H  31    2.7661     3.6930     3.5113     3.2877     0.3739     4.6590 
   H  32    4.0931     4.4446     4.6023     3.3013     1.8858     5.2784 
   H  33    0.6201     2.4219     1.5816     3.4947     2.6887     3.3157 
   H  34    0.6199     2.0318     1.0528     3.4672     3.3929     2.7962 
   H  35    1.0528     1.5816     0.6200     3.2737     3.9210     2.1812 
   H  36    1.5816     1.0528     0.6200     2.8978     4.3034     1.4294 
   H  37    2.9657     4.2682     3.8708     4.1679     0.6199     5.2605 
   H  38    2.2712     3.4752     3.1234     3.4308     0.6201     4.4663 
   H  39    3.6948     2.2101     3.1665     0.9470     4.5882     2.2072 
   H  40    3.9739     4.7999     4.7013     4.0703     1.1766     5.7340 
   H  41    4.4837     5.5147     5.3041     4.9189     1.6200     6.4750 
   H  42    3.8564     5.0955     4.7493     4.7950     1.1766     6.0815 
   H  43    3.0565     2.0114     2.0968     3.6862     5.7577     1.4501 
   H  44    4.8577     3.0594     4.0082     2.8810     6.4476     2.3196 
   H  45    4.6515     3.2701     3.6596     4.5035     7.2032     2.3488 
   H  46    4.3850     2.9013     3.8649     1.5200     5.0747     2.8019 
   H  47    5.2267     3.7779     4.7379     2.2900     5.6546     3.6436 
   H  48    5.0728     3.8629     4.7453     2.1114     5.0707     3.9515 
   H  49    5.3677     3.6563     4.3894     4.1976     7.4916     2.6771 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.0600     0.0000 
   C  21    1.7656     6.7364     0.0000 
   C  22    1.0355     7.0625     2.0571     0.0000 
   C  23    2.0571     7.6585     1.0354     1.7895     0.0000 
   C  24    2.5250     5.6135     4.2822     2.8368     4.4913     0.0000 
   C  25    1.7894     7.8049     1.7895     1.0354     1.0355     3.8719 
   H  26    4.1764     2.1127     4.6487     5.2090     5.5998     4.4354 
   H  27    3.9960     3.8457     5.5162     4.6782     6.0450     2.1764 
   H  28    2.3248     4.2386     3.7977     3.1279     4.3501     1.5423 
   H  29    3.0617     4.0837     4.5906     3.7741     5.1090     1.5450 
   H  30    4.9098     1.3221     5.8032     5.8798     6.6537     4.2922 
   H  31    4.8641     1.2188     5.5226     5.8771     6.4398     4.6615 
   H  32    5.1672     1.8116     6.2663     6.0713     7.0426     4.1051 
   H  33    4.0274     3.6460     3.7835     5.0128     4.8164     5.2267 
   H  34    3.6214     4.3713     3.1193     4.5485     4.1542     5.1699 
   H  35    3.0804     4.9169     2.4056     3.9468     3.4387     4.9000 
   H  36    2.3702     5.3019     1.6691     3.1910     2.7041     4.4013 
   H  37    5.6005     1.0812     6.0276     6.6312     7.0004     5.6184 
   H  38    4.8076     1.5968     5.2491     5.8396     6.2130     4.9555 
   H  39    1.4478     5.3299     3.1581     2.0566     3.4948     1.1756 
   H  40    5.8174     0.6201     6.6450     6.7933     7.5235     5.1513 
   H  41    6.6238     0.6200     7.3457     7.6154     8.2592     6.0280 
   H  42    6.3539     0.6200     6.8825     7.3741     7.8402     6.1038 
   H  43    2.3196     6.7517     0.6200     2.6771     1.4501     4.8024 
   H  44    1.4502     7.2664     2.6771     0.6200     2.3488     2.5635 
   H  45    2.6771     8.1768     1.4501     2.3488     0.6200     5.0994 
   H  46    1.9210     5.7430     3.6847     2.2287     3.8714     0.6200 
   H  47    2.7158     6.2266     4.4761     2.7975     4.5450     0.6199 
   H  48    3.1353     5.5505     4.8854     3.4492     5.1112     0.6200 
   H  49    2.3488     8.3959     2.3488     1.4502     1.4502     4.2074 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    5.8428     0.0000 
   H  27    5.6781     3.4200     0.0000 
   H  28    4.0729     2.8961     1.7187     0.0000 
   H  29    4.7606     3.1398     0.9361     0.7982     0.0000 
   H  30    6.6874     1.5793     2.5828     2.9450     2.7618     0.0000 
   H  31    6.5959     0.9549     3.2068     3.1926     3.1982     0.7970 
   H  32    6.9561     2.3923     2.1124     2.9787     2.5701     0.8596 
   H  33    5.3517     1.7651     4.8388     3.7681     4.2985     3.3442 
   H  34    4.7722     2.3816     5.1078     3.8202     4.4529     3.9410 
   H  35    4.0930     2.8436     5.1436     3.6866     4.3949     4.3339 
   H  36    3.3219     3.1895     4.9483     3.3564     4.1200     4.5485 
   H  37    7.2699     1.4282     4.1791     4.1228     4.1753     1.6551 
   H  38    6.4728     0.6319     3.7269     3.4311     3.5803     1.4720 
   H  39    3.0533     3.7863     2.6255     1.1350     1.7177     4.0573 
   H  40    7.5898     2.1624     3.2886     3.8501     3.6083     0.9162 
   H  41    8.3813     2.7317     4.1363     4.7166     4.4847     1.7721 
   H  42    8.0621     2.2406     4.4196     4.6772     4.5937     1.8508 
   H  43    2.3488     4.6409     5.8819     4.1756     4.9738     5.9147 
   H  44    1.4500     5.5129     4.5723     3.1624     3.7138     6.0348 
   H  45    1.4502     6.0961     6.6630     4.9649     5.7269     7.2087 
   H  46    3.2640     4.3570     2.6011     1.5152     1.8149     4.4369 
   H  47    3.8094     5.0449     2.6945     2.1488     2.1481     4.9046 
   H  48    4.4832     4.5968     1.8644     1.7972     1.4995     4.2341 
   H  49    0.6201     6.4513     6.1240     4.5725     5.2237     7.2587 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6552     0.0000 
   H  33    2.6633     4.1500     0.0000 
   H  34    3.3227     4.7014     0.7731     0.0000 
   H  35    3.7984     5.0310     1.4597     0.7241     0.0000 
   H  36    4.1227     5.1573     2.1172     1.4597     0.7731     0.0000 
   H  37    0.9829     2.4435     2.6560     3.4106     4.0142     4.4896 
   H  38    0.6807     2.3316     2.0687     2.7776     3.3233     3.7433 
   H  39    4.2307     4.1123     4.2626     4.1087     3.7759     3.2397 
   H  40    1.2078     1.2104     3.8469     4.5256     5.0052     5.3067 
   H  41    1.8232     2.0287     4.2494     4.9821     5.5351     5.9211 
   H  42    1.5103     2.4222     3.5435     4.3015     4.9059     5.3691 
   H  43    5.5552     6.4470     3.5590     2.8370     2.1136     1.4815 
   H  44    6.1106     6.1408     5.4771     5.0609     4.4899     3.7484 
   H  45    6.9605     7.6239     5.1869     4.4849     3.7609     3.0740 
   H  46    4.7073     4.3655     4.9448     4.8073     4.4725     3.9198 
   H  47    5.2814     4.6891     5.7714     5.6675     5.3473     4.7955 
   H  48    4.6976     3.9259     5.5637     5.5779     5.3652     4.9140 
   H  49    7.1909     7.4956     5.9690     5.3810     4.6950     3.9265 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    5.1148     4.3745     0.0000 
   H  40    1.5201     1.7881     4.9687     0.0000 
   H  41    1.6309     2.2128     5.8286     0.8768     0.0000 
   H  42    0.8924     1.6344     5.7355     1.2401     0.8769     0.0000 
   H  43    5.9668     5.2119     3.6517     6.7172     7.3687     6.8424 
   H  44    6.9174     6.1368     2.0322     6.9509     7.7952     7.6192 
   H  45    7.4777     6.6987     4.1141     8.0666     8.7833     8.3317 
   H  46    5.6302     4.9199     0.6997     5.3290     6.2023     6.1915 
   H  47    6.2380     5.5715     1.5716     5.7561     6.6323     6.7213 
   H  48    5.6746     5.0672     1.7445     5.0438     5.9137     6.0782 
   H  49    7.8792     7.0821     3.5061     8.1656     8.9667     8.6645 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.2970     0.0000 
   H  45    1.6596     2.8681     0.0000 
   H  46    4.2194     2.0011     4.4794     0.0000 
   H  47    5.0344     2.4037     5.1325     0.8768     0.0000 
   H  48    5.3937     3.1478     5.7194     1.2400     0.8768     0.0000 
   H  49    2.8682     1.6596     1.6596     3.6220     4.0612     4.8015 

              H  49
              -----------
   H  49    0.0000 



ATOMIC CHARGES
   O   1   -0.4672333730
   O   2   -0.2497301771
   N   3   -0.2934471591
   N   4   -0.3567620708
   C   5    0.1272751936
   C   6    0.0528788736
   C   7   -0.0083959967
   C   8   -0.0224878869
   C   9    0.0058195097
   C  10   -0.0549856859
   C  11    0.0391318172
   C  12   -0.0789088089
   C  13    0.0035759986
   C  14   -0.0167632782
   C  15   -0.0125610799
   C  16    0.3207784558
   C  17   -0.0330654825
   C  18    0.0031650908
   C  19    0.0469543464
   C  20   -0.0615176619
   C  21   -0.0523165645
   C  22   -0.0377841014
   C  23   -0.0610663149
   C  24    0.0816862233
   C  25   -0.0597837492
   H  26    0.0523588565
   H  27    0.0355819135
   H  28    0.0286124431
   H  29    0.0286124431
   H  30    0.0432413537
   H  31    0.0432413537
   H  32    0.0575310149
   H  33    0.0429872082
   H  34    0.0429872082
   H  35    0.0326301528
   H  36    0.0326301528
   H  37    0.0307826987
   H  38    0.0307826987
   H  39    0.1656276298
   H  40    0.0232785831
   H  41    0.0232785831
   H  42    0.0232785831
   H  43    0.0624171574
   H  44    0.0638211384
   H  45    0.0617775404
   H  46    0.0660877357
   H  47    0.0660877357
   H  48    0.0660877357
   H  49    0.0618219613


BOND ANGLES
  16    1   24   C2   O3   C3    119.992
   6    3    9   C3   N3   C3     36.078
   6    3   13   C3   N3   C3    128.573
   9    3   13   C3   N3   C3    164.651
  11    4   19  Car  Nar  Car    108.096
  11    4   39  Car  Nar   HC    125.966
  19    4   39  Car  Nar   HC    125.938
   6    5    8   C3   C3   C3    120.883
   6    5   11   C3   C3  Car    128.571
   6    5   16   C3   C3   C2    179.974
   8    5   11   C3   C3  Car    110.546
   8    5   16   C3   C3   C2     59.115
  11    5   16  Car   C3   C2     51.431
   3    6    5   N3   C3   C3    128.571
   3    6   10   N3   C3   C2    110.549
   3    6   26   N3   C3   HC     51.434
   5    6   10   C3   C3   C2    120.881
   5    6   26   C3   C3   HC    179.974
  10    6   26   C2   C3   HC     59.115
   8    7    9   C3   C3   C3     92.048
   8    7   12   C3   C3   C2    119.550
   8    7   27   C3   C3   HC     87.954
   9    7   12   C3   C3   C2     27.503
   9    7   27   C3   C3   HC    179.974
  12    7   27   C2   C3   HC    152.496
   5    8    7   C3   C3   C3    119.562
   5    8   28   C3   C3   HC     80.148
   5    8   29   C3   C3   HC    160.288
   7    8   28   C3   C3   HC    160.291
   7    8   29   C3   C3   HC     80.150
  28    8   29   HC   C3   HC     80.141
   3    9    7   N3   C3   C3    120.000
   3    9   30   N3   C3   HC    159.997
   3    9   31   N3   C3   HC     80.001
   7    9   30   C3   C3   HC     80.003
   7    9   31   C3   C3   HC    160.000
  30    9   31   HC   C3   HC     79.997
   6   10   12   C3   C2   C2    119.563
   6   10   17   C3   C2   C3    120.222
  12   10   17   C2   C2   C3    120.215
   4   11    5  Nar  Car   C3    123.572
   4   11   14  Nar  Car  Car    107.859
   5   11   14   C3  Car  Car    128.569
   7   12   10   C3   C2   C2    119.561
   7   12   32   C3   C2   HC    120.211
  10   12   32   C2   C2   HC    120.228
   3   13   15   N3   C3   C3    128.569
   3   13   33   N3   C3   HC     77.140
   3   13   34   N3   C3   HC    154.282
  15   13   33   C3   C3   HC    154.291
  15   13   34   C3   C3   HC     77.149
  33   13   34   HC   C3   HC     77.142
  11   14   15  Car  Car   C3    128.573
  11   14   18  Car  Car  Car    107.848
  15   14   18   C3  Car  Car    123.578
  13   15   14   C3   C3  Car    128.575
  13   15   35   C3   C3   HC     77.145
  13   15   36   C3   C3   HC    154.282
  14   15   35  Car   C3   HC    154.280
  14   15   36  Car   C3   HC     77.143
  35   15   36   HC   C3   HC     77.138
   1   16    2   O3   C2   O2    140.014
   1   16    5   O3   C2   C3    119.997
   2   16    5   O2   C2   C3     99.989
  10   17   20   C2   C3   C3    120.004
  10   17   37   C2   C3   HC    159.996
  10   17   38   C2   C3   HC     79.993
  20   17   37   C3   C3   HC     80.000
  20   17   38   C3   C3   HC    160.003
  37   17   38   HC   C3   HC     80.004
  14   18   19  Car  Car  Car    108.101
  14   18   21  Car  Car  Car    131.019
  19   18   21  Car  Car  Car    120.880
   4   19   18  Nar  Car  Car    108.095
   4   19   22  Nar  Car  Car    131.019
  18   19   22  Car  Car  Car    120.886
  17   20   40   C3   C3   HC     89.998
  17   20   41   C3   C3   HC    179.974
  17   20   42   C3   C3   HC     90.000
  40   20   41   HC   C3   HC     89.994
  40   20   42   HC   C3   HC    179.974
  41   20   42   HC   C3   HC     90.009
  18   21   23  Car  Car  Car    119.558
  18   21   43  Car  Car   HC    120.215
  23   21   43  Car  Car   HC    120.227
  19   22   25  Car  Car  Car    119.558
  19   22   44  Car  Car   HC    120.228
  25   22   44  Car  Car   HC    120.215
  21   23   25  Car  Car  Car    119.558
  21   23   45  Car  Car   HC    120.219
  25   23   45  Car  Car   HC    120.223
   1   24   46   O3   C3   HC     89.999
   1   24   47   O3   C3   HC    179.974
   1   24   48   O3   C3   HC     89.990
  46   24   47   HC   C3   HC     90.009
  46   24   48   HC   C3   HC    179.974
  47   24   48   HC   C3   HC     90.002
  22   25   23  Car  Car  Car    119.560
  22   25   49  Car  Car   HC    120.224
  23   25   49  Car  Car   HC    120.216


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


CHIRAL ATOMS
  45   23   25   49      0.026
  45   23   25   49      0.026
  45   23   25   49      0.026
  45   23   25   49      0.026