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Methoxydienone
Methoxydienone ID: API-45538
CAS:2322-77-2
Supplier:APIchem

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SMILES:O=C1[C@@]2([C@H]([C@H]3[C@H](CC2)C2=C(CC3)CC(=CC2)OC)CC1)CC	ChemMol.com
FORMULA: C20H28O2
MASS: 300.4351
EXACT MASS: 300.2089301
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.9232     0.0000 
   C   3    2.5818     5.7704     0.0000 
   C   4    1.7763     6.1969     1.0000     0.0000 
   C   5    3.4782     4.7858     1.0000     1.7320     0.0000 
   C   6    3.7443     4.1970     1.7321     2.0000     1.0001     0.0000 
   C   7    2.2532     5.7544     1.7320     1.0000     2.0000     1.7321 
   C   8    3.2419     4.7665     2.0000     1.7321     1.7321     1.0000 
   C   9    2.5787     6.5758     0.9941     1.6117     1.8227     2.6956 
   C  10    4.3421     4.5717     1.7603     2.6799     1.0416     1.7760 
   C  11    1.0000     7.1733     1.6117     0.9941     2.5575     2.9792 
   C  12    1.7763     7.3784     1.6094     1.6094     2.5961     3.3000 
   C  13    1.2825     6.7459     2.0000     1.0000     2.6457     2.6458 
   C  14    4.7782     3.1554     2.6903     3.0416     1.7761     1.0417 
   C  15    5.2660     3.6451     2.7088     3.5322     1.8002     2.0694 
   C  16    5.4528     2.7889     3.0693     3.6767     2.0694     1.8002 
   C  17    5.3028     2.7889     3.5694     3.6913     2.7597     1.8377 
   C  18    2.1370     6.4201     2.6457     1.7320     3.0000     2.6458 
   C  19    6.5116     1.8082     4.1543     4.7386     3.1543     2.7996 
   C  20    6.3848     1.8081     4.5413     4.7502     3.6509     2.8242 
   C  21    6.9250     0.9999     4.7851     5.1970     3.8084     3.1971 
   C  22    8.4222     1.0000     6.4461     6.7565     5.4923     4.7829 
   H  23    3.3128     5.6143     0.8500     1.8474     1.0163     2.0085 
   H  24    3.4629     5.3869     0.9280     1.9235     0.8499     1.8500 
   H  25    2.9026     5.0469     1.0829     1.1501     0.9341     0.8500 
   H  26    1.7470     6.3624     2.0295     1.0812     2.5068     2.3451 
   H  27    2.5370     5.7674     2.3451     1.5968     2.5068     2.0295 
   H  28    3.2709     5.0108     2.5068     2.0295     2.3451     1.5967 
   H  29    3.8490     4.2398     2.5069     2.3452     2.0296     1.0812 
   H  30    3.1769     6.2017     1.1149     1.9965     1.6048     2.5790 
   H  31    2.8781     7.0255     1.6056     2.1923     2.3524     3.2738 
   H  32    4.7673     4.7616     2.2140     3.1852     1.6387     2.3901 
   H  33    3.9742     5.1902     1.4462     2.4379     1.1173     2.0634 
   H  34    2.2906     7.6870     1.9925     2.1908     2.9160     3.7238 
   H  35    1.5282     7.9576     2.1908     1.9925     3.1878     3.8335 
   H  36    0.7412     7.1836     1.9884     1.0812     2.8113     3.0115 
   H  37    1.0950     7.2732     2.5913     1.5967     3.2657     3.2325 
   H  38    5.8839     3.2850     3.3288     4.1438     2.4124     2.5786 
   H  39    5.4586     4.0756     2.8771     3.7897     2.0981     2.5712 
   H  40    4.7447     3.4089     3.2038     3.1964     2.5128     1.5216 
   H  41    5.4907     2.9620     3.9954     3.9855     3.2628     2.2911 
   H  42    1.9742     7.0212     3.0874     2.1114     3.5505     3.2567 
   H  43    2.7171     6.2899     3.1408     2.2901     3.3533     2.8292 
   H  44    2.4504     5.8230     2.2884     1.5200     2.4825     2.0403 
   H  45    7.1258     1.5038     4.7423     5.3514     3.7439     3.4194 
   H  46    6.5590     2.2686     4.0929     4.7848     3.1089     2.9530 
   H  47    6.7517     1.9285     5.0525     5.1804     4.1983     3.3216 
   H  48    7.9090     1.1765     6.0308     6.2768     5.1050     4.3331 
   H  49    8.7746     1.6200     6.9046     7.1517     5.9725     5.2098 
   H  50    8.9490     1.1766     6.8921     7.2575     5.9194     5.2673 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    2.5575     2.9792     0.0000 
   C  10    3.0415     2.6902     2.1808     0.0000 
   C  11    1.8227     2.6956     1.6094     3.3656     0.0000 
   C  12    2.5961     3.3000     0.9940     3.1355     0.9940     0.0000 
   C  13    1.0000     2.0000     2.4914     3.6421     1.1742     2.1425 
   C  14    2.6800     1.7604     3.5940     2.0693     4.0197     4.2917 
   C  15    3.6767     3.0693     3.2206     1.0416     4.3177     4.1648 
   C  16    3.5322     2.7088     3.8053     1.8001     4.5907     4.6549 
   C  17    3.0639     2.0646     4.5296     3.1541     4.6843     5.1179 
   C  18    1.0000     1.7321     3.3392     4.0415     2.1709     3.1209 
   C  19    4.5103     3.6103     4.8737     2.7916     5.6671     5.7373 
   C  20    4.1487     3.1492     5.4655     3.8200     5.7443     6.1240 
   C  21    4.7673     3.7859     5.6126     3.6752     6.1740     6.3944 
   C  22    6.1937     5.1936     7.3101     5.4072     7.7481     8.0521 
   H  23    2.5325     2.5932     1.0126     1.1697     2.3142     1.9705 
   H  24    2.5297     2.5022     1.2365     0.9541     2.4693     2.1814 
   H  25    1.0828     0.9341     2.0748     1.9719     2.1321     2.5269 
   H  26    0.6199     1.5968     2.6824     3.5371     1.5645     2.4828 
   H  27    0.6200     1.0812     3.1756     3.5408     2.3102     3.1597 
   H  28    1.0813     0.6200     3.4519     3.3101     2.9036     3.6387 
   H  29    1.5969     0.6200     3.5000     2.8551     3.3147     3.8923 
   H  30    2.8393     3.0651     0.6200     1.6842     2.1907     1.6056 
   H  31    3.1606     3.5980     0.6201     2.5112     1.9925     1.1150 
   H  32    3.6295     3.3101     2.4069     0.6200     3.7726     3.3982 
   H  33    2.9920     2.8477     1.6329     0.6201     2.9775     2.6162 
   H  34    3.1878     3.8335     1.1149     3.2735     1.6056     0.6200 
   H  35    2.9160     3.7238     1.6056     3.7553     1.1149     0.6200 
   H  36    1.5278     2.5069     2.2225     3.7315     0.6767     1.6684 
   H  37    1.5278     2.5068     2.9792     4.2586     1.4738     2.4645 
   H  38    4.2428     3.5693     3.8181     1.6387     4.9376     4.7729 
   H  39    4.0707     3.5631     3.2040     1.1174     4.4786     4.1871 
   H  40    2.4937     1.5058     4.1897     3.0992     4.1805     4.6906 
   H  41    3.2386     2.2739     4.9771     3.7409     4.9644     5.4887 
   H  42    1.5679     2.3521     3.6637     4.5878     2.2928     3.2843 
   H  43    1.4158     1.8397     3.9013     4.3865     2.7901     3.7333 
   H  44    0.5573     1.1121     3.1059     3.5197     2.2220     3.0760 
   H  45    5.1297     4.2238     5.4264     3.2986     6.2722     6.3119 
   H  46    4.6851     3.8552     4.7117     2.5516     5.6644     5.6265 
   H  47    4.4993     3.5131     5.9982     4.4232     6.1713     6.6124 
   H  48    5.6669     4.6693     6.9276     5.1224     7.2707     7.6265 
   H  49    6.5283     5.5331     7.7950     5.9507     8.1458     8.5020 
   H  50    6.7363     5.7371     7.7234     5.7450     8.2444     8.5015 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6421     0.0000 
   C  15    4.4288     1.8001     0.0000 
   C  16    4.4289     1.0416     1.0416     0.0000 
   C  17    4.0634     1.0850     2.7996     1.8500     0.0000 
   C  18    1.0000     3.4923     4.6536     4.4242     3.6432     0.0000 
   C  19    5.4453     1.8499     1.8377     1.0850     2.1555     5.3422 
   C  20    5.1484     1.8750     3.1972     2.1555     1.0850     4.7067 
   C  21    5.7550     2.1555     2.8243     1.8751     1.8751     5.4625 
   C  22    7.1936     3.7623     4.5391     3.6071     3.1316     6.7424 
   H  23    2.8466     2.7529     2.2082     2.8288     3.7684     3.4791 
   H  24    2.9220     2.5490     1.9877     2.6007     3.5780     3.4983 
   H  25    1.8635     1.8916     2.6052     2.5750     2.5991     2.0791 
   H  26    0.4682     3.2997     4.2421     4.1446     3.6464     0.6592 
   H  27    1.2648     2.8385     4.0730     3.7860     2.9979     0.6593 
   H  28    1.9884     2.2030     3.6572     3.2097     2.2286     1.4156 
   H  29    2.5914     1.4309     3.0207     2.4601     1.4836     2.1830 
   H  30    2.9546     3.3572     2.7210     3.4131     4.3641     3.7155 
   H  31    3.0057     4.1271     3.5442     4.2380     5.0969     3.9010 
   H  32    4.1701     2.5785     1.1172     2.0980     3.6570     4.6278 
   H  33    3.4345     2.5712     1.6387     2.4124     3.6436     3.9755 
   H  34    2.7621     4.6705     4.3151     4.9200     5.5597     3.7405 
   H  35    2.2673     4.8460     4.7835     5.2540     5.6253     3.2671 
   H  36    0.6200     4.0418     4.6106     4.7404     4.5646     1.5968 
   H  37    0.6200     4.2061     5.0479     5.0257     4.5467     1.0812 
   H  38    5.0261     2.0981     0.6200     1.1173     2.9664     5.2050 
   H  39    4.7377     2.4124     0.6200     1.6387     3.4195     5.0651 
   H  40    3.4884     1.1539     2.9530     2.1344     0.6200     3.0283 
   H  41    4.2197     1.6817     3.4194     2.4641     0.6200     3.6619 
   H  42    1.1766     4.1122     5.2435     5.0409     4.2375     0.6200 
   H  43    1.6200     3.5408     4.8915     4.5334     3.5027     0.6201 
   H  44    1.1766     2.8723     4.0728     3.8085     3.0592     0.6200 
   H  45    6.0651     2.4640     2.2911     1.6817     2.6638     5.9550 
   H  46    5.5711     2.1343     1.5217     1.1539     2.6562     5.5760 
   H  47    5.4905     2.4336     3.8171     2.7755     1.4963     4.9551 
   H  48    6.6651     3.3416     4.3279     3.3382     2.6062     6.1758 
   H  49    7.5247     4.2145     5.1131     4.1545     3.4740     7.0066 
   H  50    7.7357     4.2323     4.8213     3.9557     3.6865     7.3176 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8751     0.0000 
   C  21    1.0851     1.0850     0.0000 
   C  22    2.7276     2.0474     1.7320     0.0000 
   H  23    3.8831     4.6219     4.6695     6.3860     0.0000 
   H  24    3.6542     4.4130     4.4443     6.1628     0.2289     0.0000 
   H  25    3.6155     3.6329     4.0470     5.6193     1.6711     1.6009 
   H  26    5.1295     4.7305     5.3787     6.7778     2.8747     2.9142 
   H  27    4.6879     4.0691     4.8059     6.1110     3.1285     3.1099 
   H  28    4.0302     3.2916     4.0634     5.3301     3.1672     3.0923 
   H  29    3.2385     2.5660     3.2796     4.6134     2.9894     2.8623 
   H  30    4.4530     5.2274     5.2650     6.9853     0.6059     0.8233 
   H  31    5.2819     6.0021     6.0821     7.7971     1.4127     1.6390 
   H  32    2.9536     4.2212     3.9342     5.6543     1.4667     1.3044 
   H  33    3.4116     4.3814     4.2864     6.0177     0.6683     0.5194 
   H  34    5.9885     6.5312     6.7194     8.4083     2.1163     2.3436 
   H  35    6.3381     6.6533     6.9685     8.6080     2.5904     2.8012 
   H  36    5.7906     5.6457     6.1859     7.6817     2.7866     2.9067 
   H  37    6.0275     5.6289     6.2902     7.6760     3.4300     3.5182 
   H  38    1.5080     3.1509     2.5774     4.2309     2.8083     2.5920 
   H  39    2.2820     3.7866     3.3277     5.0095     2.2237     2.0306 
   H  40    2.6563     1.6817     2.4873     3.7263     3.5272     3.3598 
   H  41    2.6638     1.1539     2.1702     3.1054     4.2789     4.1003 
   H  42    5.9621     5.2907     6.0701     7.3167     3.9355     3.9794 
   H  43    5.3716     4.5231     5.3673     6.5241     3.9483     3.9417 
   H  44    4.7223     4.1333     4.8579     6.1768     3.0804     3.0675 
   H  45    0.6200     2.1702     1.1539     2.4948     4.4245     4.1962 
   H  46    0.6200     2.4873     1.6817     3.2381     3.7015     3.4755 
   H  47    2.4337     0.6200     1.4963     1.8444     5.1862     4.9824 
   H  48    2.5971     1.5279     1.5200     0.6200     6.0373     5.8192 
   H  49    3.3210     2.4016     2.2900     0.6200     6.8939     6.6738 
   H  50    2.9838     2.6111     2.1114     0.6200     6.7736     6.5472 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6375     0.0000 
   H  27    1.5730     0.7971     0.0000 
   H  28    1.4963     1.5278     0.7846     0.0000 
   H  29    1.4255     2.1653     1.5278     0.7971     0.0000 
   H  30    2.1310     3.0748     3.4559     3.6040     3.5129     0.0000 
   H  31    2.6885     3.2418     3.7756     4.0711     4.1121     0.8294 
   H  32    2.5728     4.1001     4.1454     3.9300     3.4658     1.8234 
   H  33    1.9991     3.4084     3.5517     3.4573     3.1293     1.0879 
   H  34    3.0060     3.1005     3.7640     4.2101     4.4079     1.6106 
   H  35    3.0266     2.6771     3.4236     3.9911     4.3335     2.2066 
   H  36    2.1758     1.0813     1.8770     2.5734     3.1180     2.7652 
   H  37    2.4728     0.9116     1.5968     2.3767     3.0633     3.4878 
   H  38    3.1849     4.8215     4.6052     4.1328     3.4433     3.2969 
   H  39    2.9879     4.6019     4.5179     4.1678     3.5759     2.6385 
   H  40    2.1670     3.0592     2.3876     1.6127     0.8971     4.1007 
   H  41    2.9650     3.7749     3.0528     2.2688     1.6542     4.8632 
   H  42    2.6487     1.0657     1.2767     2.0104     2.7913     4.1039 
   H  43    2.4195     1.2540     0.8465     1.3414     2.1356     4.2375 
   H  44    1.5486     0.7086     0.0894     0.8572     1.5836     3.3966 
   H  45    4.2328     5.7491     5.2993     4.6298     3.8349     4.9782 
   H  46    3.7103     5.2961     4.9348     4.3350     3.5643     4.2357 
   H  47    4.0953     5.0532     4.3433     3.5588     2.9027     5.7899 
   H  48    5.1539     6.2397     5.5531     4.7693     4.0754     6.6418 
   H  49    6.0304     7.0941     6.3936     5.6090     4.9333     7.4970 
   H  50    6.1123     7.3289     6.6798     5.9027     5.1698     7.3651 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.5980     0.0000 
   H  33    1.9060     0.7983     0.0000 
   H  34    0.8638     3.4279     2.6951     0.0000 
   H  35    1.6106     4.0124     3.2340     0.8294     0.0000 
   H  36    2.6540     4.2021     3.4258     2.2737     1.6913     0.0000 
   H  37    3.4402     4.7796     4.0341     3.0660     2.4384     0.7971 
   H  38    4.1108     1.5714     2.2091     4.9017     5.3924     5.2237 
   H  39    3.4250     0.8295     1.5716     4.2479     4.8053     4.8474 
   H  40    4.7817     3.6599     3.5111     5.1700     5.1662     4.0119 
   H  41    5.5633     4.2602     4.2055     5.9668     5.9613     4.7655 
   H  42    4.1820     5.1594     4.4740     3.8984     3.3150     1.6343 
   H  43    4.4784     4.9918     4.3925     4.3521     3.8871     2.2129 
   H  44    3.7034     4.1211     3.5158     3.6816     3.3357     1.7880 
   H  45    5.8072     3.3812     3.9142     6.5388     6.9177     6.4069 
   H  46    5.0619     2.5918     3.1587     5.8172     6.2398     5.8588 
   H  47    6.5498     4.8363     4.9745     7.0449     7.1215     6.0194 
   H  48    7.4394     5.4275     5.7192     8.0115     8.1666     7.1708 
   H  49    8.2999     6.2241     6.5548     8.8826     9.0433     8.0376 
   H  50    8.1861     5.9374     6.3627     8.8308     9.0703     8.2078 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.6438     0.0000 
   H  39    5.3567     0.7982     0.0000 
   H  40    3.9514     3.2328     3.5623     0.0000 
   H  41    4.6444     3.5782     4.0394     0.7982     0.0000 
   H  42    0.8923     5.8040     5.6349     3.6193     4.2210     0.0000 
   H  43    1.6309     5.4065     5.3525     2.8837     3.4188     0.8769 
   H  44    1.5200     4.6114     4.5085     2.4516     3.1259     1.2399 
   H  45    6.6475     1.8377     2.6359     3.2053     3.1136     6.5748 
   H  46    6.1723     1.0396     1.8377     3.0951     3.2053     6.1935 
   H  47    5.9314     3.7622     4.4061     2.0075     1.2932     5.5120 
   H  48    7.1302     4.0970     4.8455     3.1805     2.5211     6.7414 
   H  49    7.9785     4.8283     5.6000     4.0365     3.3447     7.5607 
   H  50    8.2322     4.4479     5.2422     4.2922     3.7014     7.8988 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    5.9703     5.3353     0.0000 
   H  46    5.6684     4.9592     0.7982     0.0000 
   H  47    4.7000     4.4151     2.6446     3.0529     0.0000 
   H  48    5.9370     5.6217     2.5074     3.1697     1.2404     0.0000 
   H  49    6.7401     6.4645     3.1121     3.8471     2.0516     0.8768 
   H  50    7.1168     6.7433     2.6324     3.4195     2.4563     1.2400 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2968107013
   O   2   -0.4993501888
   C   3   -0.0249331536
   C   4    0.0318542460
   C   5   -0.0304842894
   C   6   -0.0161968569
   C   7   -0.0398544875
   C   8   -0.0453328279
   C   9   -0.0423467328
   C  10   -0.0456781361
   C  11    0.1397242432
   C  12    0.0066767019
   C  13   -0.0432430078
   C  14   -0.0626957945
   C  15   -0.0307836138
   C  16   -0.0624822796
   C  17   -0.0095975608
   C  18   -0.0643764311
   C  19    0.0260158389
   C  20   -0.0421657296
   C  21    0.0976603285
   C  22    0.0783236194
   H  23    0.0313120627
   H  24    0.0309528854
   H  25    0.0348543967
   H  26    0.0274902192
   H  27    0.0274902192
   H  28    0.0271338886
   H  29    0.0271338886
   H  30    0.0272292749
   H  31    0.0272292749
   H  32    0.0271225500
   H  33    0.0271225500
   H  34    0.0341806916
   H  35    0.0341806916
   H  36    0.0272076716
   H  37    0.0272076716
   H  38    0.0310266344
   H  39    0.0310266344
   H  40    0.0353602560
   H  41    0.0353602560
   H  42    0.0230050378
   H  43    0.0230050378
   H  44    0.0230050378
   H  45    0.0388483455
   H  46    0.0388483455
   H  47    0.0608102136
   H  48    0.0659776926
   H  49    0.0659776926
   H  50    0.0659776926


BOND ANGLES
  21    2   22   C2   O2   C3    120.004
   4    3    5   C3   C3   C3    120.001
   4    3    9   C3   C3   C3    107.850
   4    3   23   C3   C3   HC    173.929
   5    3    9   C3   C3   C3    132.149
   5    3   23   C3   C3   HC     66.071
   9    3   23   C3   C3   HC     66.079
   3    4    7   C3   C3   C3    120.001
   3    4   11   C3   C3   C2    107.850
   3    4   13   C3   C3   C3    179.974
   7    4   11   C3   C3   C2    132.149
   7    4   13   C3   C3   C3     59.999
  11    4   13   C2   C3   C3     72.150
   3    5    6   C3   C3   C3    120.001
   3    5   10   C3   C3   C3    119.121
   3    5   24   C3   C3   HC     59.561
   6    5   10   C3   C3   C3    120.878
   6    5   24   C3   C3   HC    179.562
  10    5   24   C3   C3   HC     59.560
   5    6    8   C3   C3   C3    119.998
   5    6   14   C3   C3   C2    120.883
   5    6   25   C3   C3   HC     59.999
   8    6   14   C3   C3   C2    119.119
   8    6   25   C3   C3   HC     59.999
  14    6   25   C2   C3   HC    179.119
   4    7    8   C3   C3   C3    120.001
   4    7   26   C3   C3   HC     80.000
   4    7   27   C3   C3   HC    160.009
   8    7   26   C3   C3   HC    159.999
   8    7   27   C3   C3   HC     79.990
  26    7   27   HC   C3   HC     80.009
   6    8    7   C3   C3   C3    119.998
   6    8   28   C3   C3   HC    160.004
   6    8   29   C3   C3   HC     79.997
   7    8   28   C3   C3   HC     79.998
   7    8   29   C3   C3   HC    160.005
  28    8   29   HC   C3   HC     80.007
   3    9   12   C3   C3   C3    108.101
   3    9   30   C3   C3   HC     83.968
   3    9   31   C3   C3   HC    167.927
  12    9   30   C3   C3   HC    167.931
  12    9   31   C3   C3   HC     83.971
  30    9   31   HC   C3   HC     83.959
   5   10   15   C3   C3   C3    119.565
   5   10   32   C3   C3   HC    160.294
   5   10   33   C3   C3   HC     80.145
  15   10   32   C3   C3   HC     80.141
  15   10   33   C3   C3   HC    160.291
  32   10   33   HC   C3   HC     80.149
   1   11    4   O2   C2   C3    125.951
   1   11   12   O2   C2   C3    125.947
   4   11   12   C3   C2   C3    108.101
   9   12   11   C3   C3   C2    108.098
   9   12   34   C3   C3   HC     83.971
   9   12   35   C3   C3   HC    167.931
  11   12   34   C2   C3   HC    167.931
  11   12   35   C2   C3   HC     83.971
  34   12   35   HC   C3   HC     83.959
   4   13   18   C3   C3   C3    120.001
   4   13   36   C3   C3   HC     79.997
   4   13   37   C3   C3   HC    160.004
  18   13   36   C3   C3   HC    160.002
  18   13   37   C3   C3   HC     79.995
  36   13   37   HC   C3   HC     80.007
   6   14   16   C3   C2   C2    119.559
   6   14   17   C3   C2   C3    119.554
  16   14   17   C2   C2   C3    120.887
  10   15   16   C3   C3   C2    119.556
  10   15   38   C3   C3   HC    160.295
  10   15   39   C3   C3   HC     80.155
  16   15   38   C2   C3   HC     80.148
  16   15   39   C2   C3   HC    160.288
  38   15   39   HC   C3   HC     80.140
  14   16   15   C2   C2   C3    119.559
  14   16   19   C2   C2   C3    120.881
  15   16   19   C3   C2   C3    119.560
  14   17   20   C2   C3   C2    119.559
  14   17   40   C2   C3   HC     80.152
  14   17   41   C2   C3   HC    160.291
  20   17   40   C2   C3   HC    160.289
  20   17   41   C2   C3   HC     80.150
  40   17   41   HC   C3   HC     80.139
  13   18   42   C3   C3   HC     89.999
  13   18   43   C3   C3   HC    179.974
  13   18   44   C3   C3   HC     90.001
  42   18   43   HC   C3   HC     90.005
  42   18   44   HC   C3   HC    179.974
  43   18   44   HC   C3   HC     89.995
  16   19   21   C2   C3   C2    119.560
  16   19   45   C2   C3   HC    160.292
  16   19   46   C2   C3   HC     80.152
  21   19   45   C2   C3   HC     80.148
  21   19   46   C2   C3   HC    160.288
  45   19   46   HC   C3   HC     80.140
  17   20   21   C3   C2   C2    119.558
  17   20   47   C3   C2   HC    120.222
  21   20   47   C2   C2   HC    120.221
   2   21   19   O2   C2   C3    120.224
   2   21   20   O2   C2   C2    120.221
  19   21   20   C3   C2   C2    119.555
   2   22   48   O2   C3   HC     89.994
   2   22   49   O2   C3   HC    179.974
   2   22   50   O2   C3   HC     90.006
  48   22   49   HC   C3   HC     90.000
  48   22   50   HC   C3   HC    179.974
  49   22   50   HC   C3   HC     90.000


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


CHIRAL ATOMS
  47   20   21   19    179.974
  47   20   21   19    179.974
  47   20   21   19    179.974
  47   20   21   19    179.974