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Ondansetron hydrochloride
Ondansetron hydrochloride ID: API-28970
CAS:103639-04-9
Supplier:APIchem

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SMILES:Cl.O=C1C(CCc2n(c3c(c12)cccc3)C)Cn1c(ncc1)C.O.O	ChemMol.com
FORMULA: C18H24ClN3O3
MASS: 365.8545
EXACT MASS: 365.1506193
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    7.1306     0.0000 
   O   3    9.2888     6.7633     0.0000 
   O   4    8.0277     4.2290     2.5416     0.0000 
   N   5    7.6077     3.3834    10.1022     7.5875     0.0000 
   N   6   10.1775     3.0483     7.8050     5.4714     4.6781     0.0000 
   N   7   11.7386     4.6151     8.3221     6.2584     6.1500     1.6180 
   C   8    8.6931     1.7702     7.9625     5.4468     3.0557     1.7321 
   C   9    9.3103     2.7151     8.9864     6.4796     2.7662     2.0245 
   C  10    8.9813     3.0692     9.6825     7.1466     1.8587     3.0659 
   C  11    7.9760     2.6838     9.4456     6.9081     1.0000     3.6785 
   C  12    7.2766     1.7701     8.5181     5.9913     1.6181     3.5322 
   C  13    7.6544     1.0000     7.6991     5.1577     2.6083     2.6864 
   C  14    9.1780     2.0483     7.3387     4.8901     4.0534     1.0000 
   C  15    6.3730     2.2053     8.6658     6.1995     1.6181     4.4920 
   C  16    6.6077     3.1626     9.6606     7.1993     1.0000     5.0983 
   C  17    8.2333     4.3577    11.0950     8.5750     1.0000     5.3102 
   C  18    5.4185     2.2583     8.0803     5.7112     2.6083     5.0467 
   C  19    5.9718     3.9664    10.1496     7.7676     1.8587     6.1238 
   C  20   10.8168     3.7267     7.4727     5.3175     5.6709     1.0000 
   C  21   10.7742     3.7233     8.8018     6.4694     4.6043     1.0000 
   C  22    4.6008     3.2809     8.6371     6.3925     3.0557     6.0804 
   C  23    4.9336     4.0145     9.6740     7.4038     2.7661     6.5595 
   C  24   11.7144     4.6135     9.0898     6.8963     5.5722     1.6181 
   C  25   10.6503     3.7676     6.5432     4.5056     6.2275     1.7820 
   H  26    9.3118     2.3323     8.1818     5.7060     3.4435     1.2355 
   H  27    9.7298     2.8871     8.7958     6.3299     3.3850     1.4645 
   H  28    9.8452     3.3352     9.5302     7.0400     2.9749     2.2323 
   H  29    9.5987     3.5713    10.0585     7.5364     2.3469     3.0339 
   H  30    9.0503     3.5608    10.2434     7.7034     1.5995     3.6589 
   H  31    8.6052     1.4821     6.9191     4.4261     3.9567     1.5968 
   H  32    9.3242     2.2429     6.8360     4.4400     4.6293     1.0812 
   H  33    8.7074     4.2780    11.0413     8.5054     1.1766     4.8793 
   H  34    8.6566     4.9669    11.7112     9.1887     1.6200     5.7547 
   H  35    7.7798     4.5218    11.1829     8.6885     1.1766     5.7756 
   H  36    5.4053     1.8863     7.4604     5.0961     3.0736     4.8440 
   H  37    6.2686     4.5346    10.7696     8.3844     2.0230     6.5350 
   H  38   10.6283     3.7146     9.2153     6.8241     4.1330     1.4537 
   H  39    4.0144     3.5520     8.3990     6.2577     3.6741     6.4698 
   H  40    4.6031     4.6017    10.0453     7.8403     3.2869     7.1794 
   H  41   12.2278     5.1603     9.6867     7.5121     5.8404     2.2160 
   H  42   10.0351     3.1588     6.3247     4.1410     5.7496     1.5990 
   H  43   10.5933     3.9229     5.9783     4.0448     6.6250     2.3513 
   H  44   11.2660     4.3795     6.8112     4.9216     6.7285     2.1361 
   H  45    9.5498     6.5096     0.6200     2.2953     9.8787     7.3460 
   H  46    8.6735     6.4426     0.6200     2.2953     9.7398     7.7141 
   H  47    8.4224     4.0116     2.9017     0.6200     7.3946     4.9556 
   H  48    7.4140     3.9019     2.9017     0.6200     7.2079     5.4865 
   H  49    1.0000     6.1468     8.5094     7.1114     6.8223     9.1950 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.3317     0.0000 
   C   9    3.3928     1.0416     0.0000 
   C  10    4.3981     1.8001     1.0417     0.0000 
   C  11    5.1633     2.0694     1.8002     1.0416     0.0000 
   C  12    5.1250     1.8001     2.0694     1.7760     1.0000     0.0000 
   C  13    4.3043     1.0416     1.8001     2.0693     1.7761     1.0416 
   C  14    2.5876     1.0000     1.7701     2.7152     3.0693     2.7152 
   C  15    6.0978     2.7661     3.0557     2.6083     1.6180     1.0000 
   C  16    6.6578     3.3792     3.3793     2.6436     1.6180     1.6180 
   C  17    6.6697     3.8167     3.3016     2.2729     1.7820     2.5877 
   C  18    6.6636     3.3969     3.9013     3.5958     2.6437     1.8588 
   C  19    7.6930     4.3972     4.4192     3.6488     2.6436     2.6083 
   C  20    1.0000     2.6767     3.0196     4.0613     4.6709     4.4656 
   C  21    1.6180     2.0886     1.8412     2.8047     3.6406     3.7666 
   C  22    7.6982     4.4110     4.8355     4.3972     3.3792     2.7661 
   C  23    8.1670     4.8354     5.0547     4.4191     3.3792     3.0556 
   C  24    1.0000     3.0608     2.8233     3.7432     4.6226     4.7655 
   C  25    1.7820     3.1718     3.7487     4.7754     5.2389     4.8593 
   H  26    2.7785     0.6200     0.9087     1.9073     2.4436     2.3553 
   H  27    2.7734     1.1174     0.6200     1.6387     2.4125     2.5786 
   H  28    3.3686     1.6387     0.6201     1.1174     2.0981     2.5712 
   H  29    4.1934     2.0981     1.1174     0.6200     1.6387     2.3902 
   H  30    4.9297     2.4124     1.6388     0.6201     1.1173     2.0634 
   H  31    3.1347     1.0813     2.0710     2.8790     3.0191     2.4738 
   H  32    2.4337     1.5968     2.3824     3.3351     3.6567     3.2202 
   H  33    6.1726     3.4952     2.8550     1.8133     1.5990     2.5417 
   H  34    7.0442     4.3375     3.7308     2.6891     2.3514     3.1982 
   H  35    7.1861     4.2055     3.7972     2.7951     2.1362     2.7750 
   H  36    6.4463     3.2899     3.9421     3.7989     2.9362     2.0230 
   H  37    8.0740     4.8262     4.7362     3.8790     2.9362     3.0737 
   H  38    2.2160     1.9696     1.4280     2.2923     3.2043     3.4690 
   H  39    8.0818     4.8462     5.3472     4.9675     3.9631     3.2869 
   H  40    8.7870     5.4554     5.6622     4.9985     3.9631     3.6741 
   H  41    1.4537     3.5404     3.1558     3.9849     4.9290     5.1737 
   H  42    2.1362     2.7094     3.4054     4.4021     4.7749     4.3258 
   H  43    2.3513     3.5861     4.2564     5.2651     5.6516     5.1858 
   H  44    1.5991     3.6809     4.1566     5.1961     5.7325     5.4111 
   H  45    7.7901     7.6078     8.6181     9.3566     9.1787     8.2770 
   H  46    8.3477     7.7388     8.7735     9.4201     9.1247     8.1766 
   H  47    5.6719     5.0715     6.0892     6.8150     6.6579     5.7812 
   H  48    6.4163     5.2660     6.3071     6.9019     6.5832     5.6365 
   H  49   10.7491     7.7347     8.3841     8.1044     7.1180     6.3730 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7702     0.0000 
   C  15    1.8588     3.6216     0.0000 
   C  16    2.6437     4.3260     1.0000     0.0000 
   C  17    3.5285     4.8116     2.5877     1.7820     0.0000 
   C  18    2.3700     4.0922     1.0416     1.7761     3.5285     0.0000 
   C  19    3.5958     5.3225     1.7760     1.0416     2.2729     2.0693 
   C  20    3.5514     1.7820     5.3967     6.0560     6.3100     5.8631 
   C  21    3.1300     1.7820     4.7654     5.2003     5.0684     5.4767 
   C  22    3.3969     5.1318     1.8001     2.0694     3.8167     1.0416 
   C  23    3.9012     5.6714     2.0693     1.8001     3.3015     1.8000 
   C  24    4.0972     2.5876     5.7637     6.1947     5.9796     6.4573 
   C  25    3.8564     2.1756     5.7077     6.4771     6.9589     6.0101 
   H  26    1.6616     0.8754     3.3424     3.8822     4.1027     4.0113 
   H  27    2.0981     1.4610     3.5778     3.9715     3.9098     4.3566 
   H  28    2.4124     2.2272     3.5248     3.7159     3.3343     4.4268 
   H  29    2.5786     2.8871     3.2259     3.2062     2.5595     4.2158 
   H  30    2.5712     3.3352     2.7253     2.5252     1.7680     3.7580 
   H  31    1.4459     0.6201     3.2877     4.0869     4.7990     3.6338 
   H  32    2.2164     0.6200     4.0711     4.8383     5.4132     4.4289 
   H  33    3.3713     4.4693     2.7750     2.1362     0.6200     3.7821 
   H  34    4.1178     5.3219     3.1982     2.3514     0.6200     4.1178 
   H  35    3.7821     5.2055     2.5417     1.5990     0.6200     3.3713 
   H  36    2.2496     3.8587     1.4558     2.3300     4.0335     0.6200 
   H  37    4.0934     5.7806     2.3300     1.4559     2.1494     2.6893 
   H  38    2.9850     1.9762     4.4654     4.8020     4.5271     5.2581 
   H  39    3.8120     5.4977     2.3594     2.6893     4.4332     1.4559 
   H  40    4.5187     6.2888     2.6893     2.3594     3.7134     2.3593 
   H  41    4.5821     3.1609     6.1734     6.5306     6.1561     6.9195 
   H  42    3.3049     1.7132     5.1425     5.9424     6.5245     5.4083 
   H  43    4.1566     2.5890     5.9770     6.7992     7.4006     6.1812 
   H  44    4.4261     2.7018     6.2832     7.0258     7.4197     6.6152 
   H  45    7.4147     6.9340     8.4924     9.4918    10.8634     7.9711 
   H  46    7.4025     7.1779     8.2657     9.2537    10.7372     7.6333 
   H  47    4.8866     4.4398     6.0856     7.0832     8.3678     5.6956 
   H  48    4.8681     4.8118     5.7649     6.7608     8.2034     5.2124 
   H  49    6.6998     8.1951     5.5030     5.8263     7.5136     4.5163 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.0710     0.0000 
   C  21    6.2419     1.6181     0.0000 
   C  22    1.8001     6.9043     6.4771     0.0000 
   C  23    1.0416     7.4520     6.8166     1.0416     0.0000 
   C  24    7.2361     1.6180     1.0000     7.4652     7.8164     0.0000 
   C  25    7.4511     1.0000     2.5876     7.0433     7.7053     2.5876 
   H  26    4.9153     2.2281     1.4690     5.0193     5.4088     2.4466 
   H  27    5.0130     2.4419     1.2306     5.3274     5.6104     2.2233 
   H  28    4.7392     3.1781     1.7516     5.3224     5.4560     2.6461 
   H  29    4.1846     3.9967     2.5754     5.0105     4.9973     3.4368 
   H  30    3.4568     4.6481     3.3176     4.4498     4.3251     4.2134 
   H  31    5.0398     2.2510     2.3987     4.6748     5.2907     3.2017 
   H  32    5.8102     1.4934     2.0509     5.4694     6.0854     2.6729 
   H  33    2.7951     5.8743     4.5595     4.2055     3.7971     5.4427 
   H  34    2.6891     6.7504     5.4292     4.3375     3.7307     6.2990 
   H  35    1.8133     6.7745     5.5997     3.4952     2.8549     6.5311 
   H  36    2.6892     5.5935     5.3757     1.4558     2.3592     6.3307 
   H  37    0.6201     7.5016     6.5756     2.3594     1.4559     7.5588 
   H  38    5.8397     2.2160     0.6200     6.2252     6.4808     1.4538 
   H  39    2.3593     7.2489     6.9298     0.6200     1.4558     7.9069 
   H  40    1.4558     8.0699     7.4324     1.4558     0.6201     8.4324 
   H  41    7.5676     2.2160     1.4537     7.9101     8.2034     0.6200 
   H  42    6.8989     1.1766     2.5417     6.4382     7.1193     2.7749 
   H  43    7.7424     1.6199     3.1981     7.1983     7.9219     3.1981 
   H  44    8.0132     1.1766     2.7749     7.6507     8.2962     2.5417 
   H  45   10.0363     6.9648     8.3373     8.5914     9.6193     8.5828 
   H  46    9.6996     7.4595     8.7141     8.1455     9.1857     9.0678 
   H  47    7.7217     4.7454     5.9556     6.4539     7.4388     6.3383 
   H  48    7.2788     5.4455     6.4726     5.8473     6.8690     6.9809 
   H  49    5.2894     9.8227     9.8096     3.7743     4.2499    10.7417 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    2.8715     0.0000 
   H  27    3.2313     0.6309     0.0000 
   H  28    4.0116     1.3568     0.7983     0.0000 
   H  29    4.8022     2.0199     1.5715     0.8295     0.0000 
   H  30    5.3852     2.5223     2.2091     1.5715     0.7983     0.0000 
   H  31    2.4210     1.2878     1.9180     2.6146     3.1656     3.4873 
   H  32    1.6410     1.4779     2.0227     2.8095     3.4973     3.9552 
   H  33    6.5766     3.7053     3.4434     2.8103     2.0064     1.2430 
   H  34    7.4438     4.5739     4.3202     3.6780     2.8640     2.1171 
   H  35    7.3736     4.5501     4.4141     3.8866     3.1378     2.3399 
   H  36    5.6487     3.9095     4.3293     4.5103     4.4114     4.0487 
   H  37    7.9329     5.3094     5.3459     4.9922     4.3636     3.5941 
   H  38    3.1609     1.3824     0.9016     1.1929     1.9959     2.7627 
   H  39    7.3128     5.4628     5.8118     5.8570     5.5845     5.0470 
   H  40    8.3122     6.0281     6.2232     6.0506     5.5655     4.8706 
   H  41    3.1610     2.9204     2.5962     2.8676     3.5969     4.3926 
   H  42    0.6201     2.5013     2.9495     3.7467     4.4983     5.0202 
   H  43    0.6200     3.3591     3.7711     4.5620     5.3348     5.8813 
   H  44    0.6200     3.3171     3.5987     4.3492     5.1630     5.7937 
   H  45    6.0177     7.7902     8.3948     9.1450     9.7057     9.9310 
   H  46    6.5662     8.0001     8.6228     9.3352     9.8242     9.9650 
   H  47    3.9085     5.2801     5.8950     6.6289     7.1694     7.3902 
   H  48    4.7094     5.5851     6.2154     6.8890     7.3290     7.4359 
   H  49    9.6504     8.3518     8.7854     8.9320     8.7240     8.2101 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    4.5285     5.0834     0.0000 
   H  34    5.3485     5.9320     0.8768     0.0000 
   H  35    5.1305     5.7908     1.2400     0.8768     0.0000 
   H  36    3.3427     4.1220     4.2281     4.6372     3.9281     0.0000 
   H  37    5.5387     6.2937     2.7379     2.4396     1.5853     3.3093 
   H  38    2.5515     2.3869     3.9971     4.8595     5.0775     5.2254 
   H  39    5.0006     5.7846     4.8254     4.9471     4.0977     1.6658 
   H  40    5.9011     6.6968     4.2496     4.0799     3.2076     2.8787 
   H  41    3.7796     3.2828     5.5901     6.4227     6.7317     6.8290 
   H  42    1.8593     1.1205     6.1773     7.0335     6.9100     5.0359 
   H  43    2.7125     1.9960     7.0483     7.9068     7.7865     5.7704 
   H  44    3.0056     2.2133     7.0081     7.8816     7.8587     6.2629 
   H  45    6.5472     6.4082    10.7777    11.4752    10.9835     7.3522 
   H  46    6.7213     6.7082    10.7128    11.3558    10.7972     7.0151 
   H  47    4.0196     3.9526     8.2562     8.9742     8.5232     5.0935 
   H  48    4.2974     4.4225     8.1714     8.8210     8.2818     4.5933 
   H  49    7.6176     8.3309     7.9527     7.9752     7.1015     4.4561 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.1343     0.0000 
   H  39    2.8787     6.7130     0.0000 
   H  40    1.6658     7.0895     1.6657     0.0000 
   H  41    7.8520     1.7289     8.3744     8.8141     0.0000 
   H  42    7.3959     3.0502     6.6987     7.7227     3.3835     0.0000 
   H  43    8.2500     3.7611     7.4202     8.5181     3.7611     0.8768 
   H  44    8.4812     3.3835     7.9278     8.9057     3.0503     1.2400 
   H  45   10.6550     8.7726     8.3956    10.0211     9.1728     5.8328 
   H  46   10.3193     9.0951     7.8827     9.5377     9.6745     6.2928 
   H  47    8.3318     6.3388     6.3779     7.9095     6.9509     3.5698 
   H  48    7.8980     6.7782     5.6858     7.2874     7.6007     4.2804 
   H  49    5.6551     9.6810     3.1654     4.0152    11.2624     9.0353 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8767     0.0000 
   H  45    5.4401     6.2588     0.0000 
   H  46    6.0292     6.8846     1.0738     0.0000 
   H  47    3.4337     4.3101     2.5416     2.7591     0.0000 
   H  48    4.3067     5.1771     2.7591     2.5416     1.0738     0.0000 
   H  49    9.5945    10.2660     8.7323     7.9014     7.4827     6.4938 

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



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.2916203404
   O   3   -0.4104664878
   O   4   -0.4104664878
   N   5   -0.3461506097
   N   6   -0.3338386701
   N   7   -0.2409053071
   C   8    0.0404710769
   C   9   -0.0361547145
   C  10   -0.0109035668
   C  11    0.0299972762
   C  12    0.0461326566
   C  13    0.1701930544
   C  14    0.0342276113
   C  15    0.0106139003
   C  16    0.0497112995
   C  17    0.0121439631
   C  18   -0.0518987696
   C  19   -0.0375867864
   C  20    0.1065117165
   C  21    0.0242648228
   C  22   -0.0610552975
   C  23   -0.0597776917
   C  24    0.0456904283
   C  25   -0.0062826065
   H  26    0.0398423738
   H  27    0.0276199986
   H  28    0.0276199986
   H  29    0.0327950398
   H  30    0.0327950398
   H  31    0.0498978389
   H  32    0.0498978389
   H  33    0.0455708688
   H  34    0.0455708688
   H  35    0.0455708688
   H  36    0.0624281665
   H  37    0.0638271181
   H  38    0.0824709451
   H  39    0.0617776628
   H  40    0.0618220328
   H  41    0.0844847163
   H  42    0.0307417261
   H  43    0.0307417261
   H  44    0.0307417261
   H  45    0.2052332439
   H  46    0.2052332439
   H  47    0.2052332439
   H  48    0.2052332439
   H  49    0.1453996612


BOND ANGLES
  45    3   46   HO   O3   HO    119.997
  47    4   48   HO   O3   HO    119.997
  11    5   16  Car  Nar  Car    107.997
  11    5   17  Car  Nar   C3    126.001
  16    5   17  Car  Nar   C3    126.001
  14    6   20   C3  Nar  Car    126.003
  14    6   21   C3  Nar  Car    126.000
  20    6   21  Car  Nar  Car    107.997
  20    7   24  Car  Nar  Car    108.005
   9    8   13   C3   C3   C2    119.560
   9    8   14   C3   C3   C3    120.217
   9    8   26   C3   C3   HC     60.112
  13    8   14   C2   C3   C3    120.223
  13    8   26   C2   C3   HC    179.672
  14    8   26   C3   C3   HC     60.105
   8    9   10   C3   C3   C3    119.554
   8    9   27   C3   C3   HC     80.155
   8    9   28   C3   C3   HC    160.300
  10    9   27   C3   C3   HC    160.290
  10    9   28   C3   C3   HC     80.145
  27    9   28   HC   C3   HC     80.145
   9   10   11   C3   C3  Car    119.563
   9   10   29   C3   C3   HC     80.149
   9   10   30   C3   C3   HC    160.288
  11   10   29  Car   C3   HC    160.288
  11   10   30  Car   C3   HC     80.149
  29   10   30   HC   C3   HC     80.138
   5   11   10  Nar  Car   C3    131.118
   5   11   12  Nar  Car  Car    108.003
  10   11   12   C3  Car  Car    120.879
  11   12   13  Car  Car   C2    120.883
  11   12   15  Car  Car  Car    107.998
  13   12   15   C2  Car  Car    131.119
   2   13    8   O2   C2   C3    120.221
   2   13   12   O2   C2  Car    120.218
   8   13   12   C3   C2  Car    119.561
   6   14    8  Nar   C3   C3    120.004
   6   14   31  Nar   C3   HC    159.994
   6   14   32  Nar   C3   HC     80.003
   8   14   31   C3   C3   HC     80.002
   8   14   32   C3   C3   HC    159.992
  31   14   32   HC   C3   HC     79.991
  12   15   16  Car  Car  Car    107.998
  12   15   18  Car  Car  Car    131.119
  16   15   18  Car  Car  Car    120.883
   5   16   15  Nar  Car  Car    108.003
   5   16   19  Nar  Car  Car    131.118
  15   16   19  Car  Car  Car    120.879
   5   17   33  Nar   C3   HC     90.000
   5   17   34  Nar   C3   HC    179.974
   5   17   35  Nar   C3   HC     90.000
  33   17   34   HC   C3   HC     90.000
  33   17   35   HC   C3   HC    179.974
  34   17   35   HC   C3   HC     90.000
  15   18   22  Car  Car  Car    119.561
  15   18   36  Car  Car   HC    120.218
  22   18   36  Car  Car   HC    120.221
  16   19   23  Car  Car  Car    119.559
  16   19   37  Car  Car   HC    120.220
  23   19   37  Car  Car   HC    120.221
   6   20    7  Nar  Car  Nar    107.998
   6   20   25  Nar  Car   C3    125.997
   7   20   25  Nar  Car   C3    126.006
   6   21   24  Nar  Car  Car    107.999
   6   21   38  Nar  Car   HC    125.991
  24   21   38  Car  Car   HC    126.009
  18   22   23  Car  Car  Car    119.555
  18   22   39  Car  Car   HC    120.225
  23   22   39  Car  Car   HC    120.220
  19   23   22  Car  Car  Car    119.564
  19   23   40  Car  Car   HC    120.215
  22   23   40  Car  Car   HC    120.222
   7   24   21  Nar  Car  Car    108.001
   7   24   41  Nar  Car   HC    126.007
  21   24   41  Car  Car   HC    125.992
  20   25   42  Car   C3   HC     90.001
  20   25   43  Car   C3   HC    179.974
  20   25   44  Car   C3   HC     90.000
  42   25   43   HC   C3   HC     89.999
  42   25   44   HC   C3   HC    179.974
  43   25   44   HC   C3   HC     90.000


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


CHIRAL ATOMS
  39   22   23   40      0.026