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D-Prallethrin
D-Prallethrin ID: API-29009
CAS:103065-19-6
Supplier:APIchem

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SMILES:O(C(=O)[C@@H]1C([C@@H]1C=C(C)C)(C)C)C1CC(=O)C(=C1C)CC#C	ChemMol.com
FORMULA: C19H24O3
MASS: 300.3921
EXACT MASS: 300.1725446
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.5202     3.4093     0.0000 
   C   4    2.7320     2.3941     5.7207     0.0000 
   C   5    2.3941     2.7320     5.7593     1.0000     0.0000 
   C   6    1.7320     1.7320     4.8530     1.0000     1.0000     0.0000 
   C   7    3.6326     3.3858     6.7197     1.0000     1.4142     1.9318 
   C   8    2.9093     1.9318     5.3380     1.0000     1.9318     1.4142 
   C   9    2.9093     3.6326     6.4136     1.9318     1.0000     1.9318 
   C  10    1.0000     1.0000     3.8543     1.9318     1.9318     1.0000 
   C  11    3.8982     4.4641     7.3866     2.3942     1.7320     2.7320 
   C  12    1.0000     2.0000     2.5877     3.6326     3.3858     2.6457 
   C  13    4.5747     5.3535     8.0948     3.3859     2.6458     3.6327 
   C  14    4.3813     4.5747     7.7476     2.2361     2.0000     2.9093 
   C  15    1.7820     1.8366     1.7820     3.9928     3.9785     3.0883 
   C  16    1.7820     2.9963     2.5876     4.5126     4.1247     3.5129 
   C  17    2.5877     3.3805     1.7820     5.2479     4.9808     4.2636 
   C  18    2.5877     2.8220     1.0000     4.9808     4.9067     4.0554 
   C  19    2.1756     3.7189     3.5202     4.8018     4.2196     3.8234 
   C  20    3.5202     4.3772     2.1756     6.2185     5.8959     5.2268 
   C  21    4.3155     4.8972     1.9909     6.9364     6.7096     5.9655 
   C  22    5.1823     5.5503     2.2789     7.7173     7.5681     6.7717 
   H  23    3.0113     3.2006     6.3377     1.0312     0.6200     1.5037 
   H  24    1.9850     1.3659     4.7025     1.0313     1.5038     0.6200 
   H  25    3.9082     3.3756     6.7737     1.1766     1.9038     2.1763 
   H  26    4.2136     4.0028     7.3392     1.6200     1.9038     2.5358 
   H  27    3.4477     3.5074     6.7226     1.1766     1.0698     1.8699 
   H  28    2.3368     1.3426     4.7508     1.1766     1.8698     1.0697 
   H  29    3.1762     1.8699     5.1841     1.6200     2.5358     1.9038 
   H  30    3.4980     2.5358     5.9318     1.1766     2.1763     1.9037 
   H  31    2.7584     3.7684     6.2746     2.4105     1.4158     2.1764 
   H  32    0.9750     1.1520     2.7537     3.0416     3.0057     2.1169 
   H  33    2.2972     1.8742     1.5351     4.2060     4.3254     3.3786 
   H  34    1.5351     1.2166     2.2972     3.4258     3.4989     2.5634 
   H  35    5.0154     5.6402     8.5248     3.5075     2.9083     3.9082 
   H  36    5.0484     5.9227     8.5632     4.0028     3.2380     4.2136 
   H  37    3.8883     3.9720     7.1888     1.6176     1.4956     2.3368 
   H  38    4.7624     4.7489     8.0260     2.3560     2.3716     3.1762 
   H  39    4.9032     5.1814     8.3151     2.8552     2.5558     3.4980 
   H  40    4.1799     5.1261     7.6908     3.3757     2.5121     3.4477 
   H  41    1.7132     3.3717     3.7583     4.2362     3.6161     3.2740 
   H  42    2.5891     4.2241     4.1143     5.0726     4.3932     4.1273 
   H  43    2.7019     4.1305     3.3804     5.3794     4.8273     4.3916 
   H  44    3.2752     4.3574     2.6442     6.0059     5.5948     5.0063 
   H  45    4.0269     4.9764     2.7119     6.7482     6.3721     5.7510 
   H  46    5.7414     6.0034     2.6384     8.2254     8.1167     7.2957 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.9318     2.9093     0.0000 
   C  10    2.9093     1.9318     2.7320     0.0000 
   C  11    1.9318     3.3858     1.0000     3.6326     0.0000 
   C  12    4.5747     3.6326     3.8982     1.7320     4.8916     0.0000 
   C  13    2.9094     4.3814     1.7321     4.4641     1.0001     5.5372 
   C  14    1.4142     3.1196     1.7320     3.8982     1.0000     5.3785 
   C  15    4.9850     3.7355     4.6422     2.0886     5.6087     1.0000 
   C  16    5.4102     4.6018     4.4645     2.6767     5.4625     1.0000 
   C  17    6.1927     5.1833     5.4049     3.3318     6.4049     1.6181 
   C  18    5.9681     4.7332     5.4966     3.0609     6.4825     1.6181 
   C  19    5.5988     5.0820     4.3321     3.1718     5.2969     1.7820 
   C  20    7.1483     6.1811     6.2416     4.3155     7.2378     2.5877 
   C  21    7.8973     6.7846     7.1297     5.0064     8.1294     3.3318 
   C  22    8.6971     7.4738     8.0442     5.7884     9.0438     4.1840 
   H  23    0.9304     2.0289     1.0313     2.4882     1.3659     3.9997 
   H  24    2.0289     0.9304     2.4882     1.0312     3.2006     2.7603 
   H  25    0.6200     1.5200     2.5358     3.0771     2.5358     4.7965 
   H  26    0.6200     2.2901     2.1763     3.5217     1.8699     5.1697 
   H  27    0.6200     2.1114     1.3426     2.8685     1.3426     4.4293 
   H  28    2.1114     0.6200     2.8685     1.3426     3.5074     3.0197 
   H  29    2.2901     0.6201     3.5217     2.1764     4.0028     3.7684 
   H  30    1.5200     0.6200     3.0770     2.5357     3.3756     4.2475 
   H  31    2.5358     3.3410     0.6201     2.8015     1.4158     3.7041 
   H  32    4.0264     2.8854     3.7003     1.1194     4.6532     0.8500 
   H  33    5.2060     3.8037     5.0659     2.3948     6.0063     1.6116 
   H  34    4.4238     3.1220     4.2383     1.5714     5.1766     1.1202 
   H  35    2.8686     4.4760     2.1114     4.8042     1.1766     5.9966 
   H  36    3.5217     4.9994     2.2901     5.0106     1.6200     5.9865 
   H  37    0.8310     2.5050     1.5200     3.3345     1.1766     4.8762 
   H  38    1.3894     3.1085     2.2900     4.1762     1.6199     5.7474 
   H  39    2.0194     3.7360     2.1114     4.4768     1.1766     5.9032 
   H  40    3.0771     4.3734     1.5201     4.1887     1.1767     5.1117 
   H  41    5.0056     4.5796     3.7123     2.7094     4.6788     1.5990 
   H  42    5.7998     5.4511     4.3646     3.5862     5.2873     2.3514 
   H  43    6.1973     5.6080     4.9521     3.6809     5.9154     2.1362 
   H  44    6.8998     6.0662     5.8571     4.1544     6.8441     2.4337 
   H  45    7.6590     6.7541     6.6525     4.8667     7.6405     3.1347 
   H  46    9.2126     7.9344     8.6207     6.3043     9.6193     4.7415 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    6.3387     5.9703     0.0000 
   C  16    5.9798     6.0686     1.6180     0.0000 
   C  17    6.9590     6.9590     1.6180     1.0000     0.0000 
   C  18    7.1526     6.9062     1.0000     1.6180     1.0000     0.0000 
   C  19    5.6585     6.0319     2.5876     1.0000     1.7821     2.5876 
   C  20    7.7189     7.8497     2.5876     1.7820     1.0000     1.7820 
   C  21    8.6546     8.6907     3.0608     2.6767     1.7320     2.0885 
   C  22    9.6033     9.5625     3.7472     3.6268     2.6457     2.7475 
   H  23    2.3548     1.4103     4.5615     4.7445     5.5987     5.5039 
   H  24    4.1442     3.2198     2.9999     3.7067     4.3477     3.9966 
   H  25    3.4981     1.9038     5.0917     5.6879     6.4069     6.0890 
   H  26    2.7584     1.0698     5.6016     5.9831     6.7865     6.5821 
   H  27    2.3369     1.0698     4.9542     5.1921     6.0349     5.9100 
   H  28    4.4760     3.4123     3.1220     3.9958     4.5637     4.1211 
   H  29    4.9995     3.6974     3.7047     4.7629     5.2397     4.6815 
   H  30    4.3734     2.9307     4.3507     5.2110     5.8030     5.3471 
   H  31    1.8397     2.2901     4.5364     4.1501     5.1231     5.3217 
   H  32    5.4139     4.9954     0.9751     1.8443     2.2991     1.9419 
   H  33    6.7846     6.2876     0.6200     2.1989     2.0014     1.1202 
   H  34    5.9597     5.4690     0.6200     2.0014     2.1989     1.6116 
   H  35    0.6200     1.5201     6.7534     6.4954     7.4625     7.6028 
   H  36    0.6200     2.2901     6.8257     6.3586     7.3500     7.6046 
   H  37    2.1115     0.6200     5.4185     5.6168     6.4757     6.3704 
   H  38    2.2901     0.6200     6.2645     6.4935     7.3500     7.2261 
   H  39    1.5201     0.6200     6.5342     6.5481     7.4625     7.4550 
   H  40    0.6200     2.1115     5.9597     5.4859     6.4757     6.7295 
   H  41    5.0593     5.4127     2.5417     1.1766     2.1361     2.7749 
   H  42    5.5412     6.0920     3.1982     1.6201     2.3514     3.1982 
   H  43    6.2619     6.6514     2.7749     1.1767     1.5990     2.5417 
   H  44    7.2695     7.5082     2.6728     1.4934     1.0813     2.0509 
   H  45    8.0640     8.2973     3.2017     2.2510     1.5967     2.3986 
   H  46   10.1964    10.1149     4.2360     4.2275     3.2379     3.2448 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1756     0.0000 
   C  21    3.1718     0.9999     0.0000 
   C  22    4.1699     2.0000     1.0001     0.0000 
   H  23    4.8205     6.5159     7.3265     8.1792     0.0000 
   H  24    4.1540     5.3374     5.9979     6.7427     1.8768     0.0000 
   H  25    5.9672     7.3841     8.0803     8.8350     1.5136     2.0924 
   H  26    6.1230     7.7335     8.4977     9.3067     1.3219     2.6483 
   H  27    5.2778     6.9598     7.7598     8.6017     0.4572     2.1502 
   H  28    4.5121     5.5618     6.1668     6.8649     2.1502     0.4572 
   H  29    5.3431     6.2388     6.7635     7.3870     2.6484     1.3219 
   H  30    5.6624     6.8005     7.4028     8.0843     2.0924     1.5136 
   H  31    3.9024     5.9041     6.8267     7.7685     1.6161     2.7820 
   H  32    2.6037     3.2982     3.9207     4.6761     3.5864     2.0778 
   H  33    3.1853     2.8881     3.1768     3.7207     4.8793     3.1808 
   H  34    2.8881     3.1853     3.6807     4.3531     4.0593     2.4153 
   H  35    6.2217     8.2509     9.1720    10.1082     2.5021     4.3650 
   H  36    5.9565     8.0652     9.0205     9.9847     2.9716     4.7408 
   H  37    5.6591     7.3906     8.2035     9.0541     0.8770     2.6116 
   H  38    6.5231     8.2672     9.0767     9.9211     1.7520     3.3835 
   H  39    6.4430     8.3297     9.1939    10.0833     1.9943     3.8318 
   H  40    5.1086     7.2011     8.1515     9.1126     2.3661     4.0080 
   H  41    0.6200     2.7018     3.6808     4.6688     4.2121     3.6493 
   H  42    0.6200     2.5891     3.5861     4.5845     4.9692     4.5212 
   H  43    0.6200     1.7132     2.7093     3.7076     5.4317     4.6866 
   H  44    1.6410     0.6200     1.5967     2.5913     6.2130     5.1856 
   H  45    2.4210     0.6200     1.0812     1.9884     6.9913     5.8946 
   H  46    4.7891     2.6200     1.6200     0.6200     8.7236     7.2354 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    2.0379     2.7145     2.3520     0.0000 
   H  29    1.9721     2.8059     2.7145     0.8769     0.0000 
   H  30    1.1121     1.9721     2.0379     1.2399     0.8768     0.0000 
   H  31    3.1296     2.7963     1.9584     3.2033     3.9352     3.5823 
   H  32    4.1654     4.6402     3.9801     2.2655     2.9591     3.5053 
   H  33    5.2417     5.8260     5.2439     3.2159     3.6708     4.4004 
   H  34    4.5012     5.0430     4.4326     2.5118     3.0852     3.7355 
   H  35    3.4083     2.5898     2.3685     4.6520     5.0826     4.3814 
   H  36    4.1037     3.3410     2.9552     5.0826     5.6180     4.9925 
   H  37    1.3894     0.7076     0.4684     2.7933     3.0899     2.3486 
   H  38    1.6998     0.8310     1.3194     3.4986     3.6355     2.8024 
   H  39    2.4672     1.5990     1.6847     4.0316     4.3084     3.5256 
   H  40    3.6913     3.0461     2.4660     4.3814     4.9926     4.4527 
   H  41    5.3925     5.5199     4.6692     4.0320     4.8841     5.1437 
   H  42    6.2153     6.2884     5.4236     4.9078     5.7610     6.0092 
   H  43    6.5502     6.7292     5.8888     5.0230     5.8320     6.1999 
   H  44    7.1811     7.4675     6.6644     5.4533     6.1851     6.6805 
   H  45    7.9199     8.2340     7.4407     6.1363     6.8317     7.3723 
   H  46    9.3262     9.8260     9.1397     7.3329     7.8130     8.5384 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.6427     0.0000 
   H  33    5.0144     1.3729     0.0000 
   H  34    4.2021     0.5671     0.8297     0.0000 
   H  35    2.3470     5.8074     7.1679     6.3387     0.0000 
   H  36    2.2901     5.9213     7.2943     6.4753     0.8768     0.0000 
   H  37    2.1343     4.4439     5.7121     4.9001     2.0379     2.7145 
   H  38    2.8736     5.2921     6.5331     5.7310     1.9721     2.8059 
   H  39    2.5889     5.5614     6.8708     6.0480     1.1121     1.9721 
   H  40    1.4245     5.0659     6.4382     5.6238     1.2399     0.8768 
   H  41    3.2884     2.3270     3.1608     2.7117     5.6155     5.3756 
   H  42    3.8725     3.1429     3.8005     3.4690     6.1282     5.7805 
   H  43    4.5181     2.9853     3.3272     3.1777     6.8304     6.5447 
   H  44    5.4791     3.2270     3.0826     3.2222     7.8185     7.5876 
   H  45    6.2761     3.8801     3.5076     3.7937     8.6148     8.3760 
   H  46    8.3592     5.1862     4.1442     4.8273    10.6944    10.5858 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2399     0.8768     0.0000 
   H  40    2.3521     2.7145     2.0379     0.0000 
   H  41    5.0451     5.9070     5.8233     4.5196     0.0000 
   H  42    5.7728     6.6177     6.4552     4.9622     0.8768     0.0000 
   H  43    6.2743     7.1400     7.0628     5.7043     1.2400     0.8769 
   H  44    7.0797     7.9554     7.9620     6.7328     2.2133     1.9960 
   H  45    7.8609     8.7373     8.7559     7.5241     3.0056     2.7126 
   H  46    9.5959    10.4584    10.6446     9.7124     5.2835     5.2038 

              H  43      H  44      H  45      H  46
              --------------------------------------------
   H  43    0.0000 
   H  44    1.1205     0.0000 
   H  45    1.8593     0.7971     0.0000 
   H  46    4.3269     3.2096     2.5854     0.0000 



ATOMIC CHARGES
   O   1   -0.4562268016
   O   2   -0.2504757684
   O   3   -0.2922218690
   C   4   -0.0144083562
   C   5   -0.0033306105
   C   6    0.0688341963
   C   7   -0.0584785704
   C   8   -0.0584785704
   C   9   -0.0808647920
   C  10    0.3118965219
   C  11   -0.0793159852
   C  12    0.1315125296
   C  13   -0.0440403182
   C  14   -0.0440403182
   C  15    0.0512412892
   C  16   -0.0248765951
   C  17    0.0093080582
   C  18    0.1640276754
   C  19   -0.0396371704
   C  20    0.0373254643
   C  21   -0.1007899590
   C  22   -0.1188445897
   H  23    0.0356495764
   H  24    0.0424814585
   H  25    0.0235374146
   H  26    0.0235374146
   H  27    0.0235374146
   H  28    0.0235374146
   H  29    0.0235374146
   H  30    0.0235374146
   H  31    0.0574618589
   H  32    0.0786311928
   H  33    0.0384576634
   H  34    0.0384576634
   H  35    0.0274270395
   H  36    0.0274270395
   H  37    0.0274270395
   H  38    0.0274270395
   H  39    0.0274270395
   H  40    0.0274270395
   H  41    0.0275708913
   H  42    0.0275708913
   H  43    0.0275708913
   H  44    0.0447208393
   H  45    0.0447208393
   H  46    0.1228040493


BOND ANGLES
  10    1   12   C2   O3   C3    120.001
   5    4    6   C3   C3   C3     59.999
   5    4    7   C3   C3   C3     90.000
   5    4    8   C3   C3   C3    149.999
   6    4    7   C3   C3   C3    149.999
   6    4    8   C3   C3   C3     90.000
   7    4    8   C3   C3   C3    120.001
   4    5    6   C3   C3   C3     59.999
   4    5    9   C3   C3   C2    149.999
   4    5   23   C3   C3   HC     74.998
   6    5    9   C3   C3   C2    150.001
   6    5   23   C3   C3   HC    134.997
   9    5   23   C2   C3   HC     75.002
   4    6    5   C3   C3   C3     60.001
   4    6   10   C3   C3   C2    149.999
   4    6   24   C3   C3   HC     75.002
   5    6   10   C3   C3   C2    149.999
   5    6   24   C3   C3   HC    135.003
  10    6   24   C2   C3   HC     74.998
   4    7   25   C3   C3   HC     90.000
   4    7   26   C3   C3   HC    179.974
   4    7   27   C3   C3   HC     90.000
  25    7   26   HC   C3   HC     90.000
  25    7   27   HC   C3   HC    179.974
  26    7   27   HC   C3   HC     90.000
   4    8   28   C3   C3   HC     89.999
   4    8   29   C3   C3   HC    179.974
   4    8   30   C3   C3   HC     90.001
  28    8   29   HC   C3   HC     90.005
  28    8   30   HC   C3   HC    179.974
  29    8   30   HC   C3   HC     89.995
   5    9   11   C3   C2   C2    120.001
   5    9   31   C3   C2   HC    120.002
  11    9   31   C2   C2   HC    119.997
   1   10    2   O3   C2   O2    119.999
   1   10    6   O3   C2   C3    120.001
   2   10    6   O2   C2   C3    120.001
   9   11   13   C2   C2   C3    119.998
   9   11   14   C2   C2   C3    120.001
  13   11   14   C3   C2   C3    120.001
   1   12   15   O3   C3   C3    126.001
   1   12   16   O3   C3   C2    126.001
   1   12   32   O3   C3   HC     62.998
  15   12   16   C3   C3   C2    107.997
  15   12   32   C3   C3   HC     63.003
  16   12   32   C2   C3   HC    171.001
  11   13   35   C2   C3   HC     89.996
  11   13   36   C2   C3   HC    179.974
  11   13   40   C2   C3   HC     90.004
  35   13   36   HC   C3   HC     90.000
  35   13   40   HC   C3   HC    179.974
  36   13   40   HC   C3   HC     90.000
  11   14   37   C2   C3   HC     90.001
  11   14   38   C2   C3   HC    179.974
  11   14   39   C2   C3   HC     89.999
  37   14   38   HC   C3   HC     90.000
  37   14   39   HC   C3   HC    179.974
  38   14   39   HC   C3   HC     90.000
  12   15   18   C3   C3   C2    108.003
  12   15   33   C3   C3   HC    168.001
  12   15   34   C3   C3   HC     84.000
  18   15   33   C2   C3   HC     83.996
  18   15   34   C2   C3   HC    167.997
  33   15   34   HC   C3   HC     84.000
  12   16   17   C3   C2   C2    108.003
  12   16   19   C3   C2   C3    126.000
  17   16   19   C2   C2   C3    125.997
  16   17   18   C2   C2   C2    107.998
  16   17   20   C2   C2   C3    126.000
  18   17   20   C2   C2   C3    126.001
   3   18   15   O2   C2   C3    126.000
   3   18   17   O2   C2   C2    126.001
  15   18   17   C3   C2   C2    107.998
  16   19   41   C2   C3   HC     89.996
  16   19   42   C2   C3   HC    179.974
  16   19   43   C2   C3   HC     90.001
  41   19   42   HC   C3   HC     90.003
  41   19   43   HC   C3   HC    179.974
  42   19   43   HC   C3   HC     90.000
  17   20   21   C2   C3   C1    120.000
  17   20   44   C2   C3   HC     80.001
  17   20   45   C2   C3   HC    160.001
  21   20   44   C1   C3   HC    159.999
  21   20   45   C1   C3   HC     79.999
  44   20   45   HC   C3   HC     80.000
  20   21   22   C3   C1   C1    179.974
  21   22   46   C1   C1   HC    179.974


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


CHIRAL ATOMS
  20   21   22   46    179.974
  20   21   22   46    179.974
  20   21   22   46    179.974