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2,6-ditert-butyl-4-methyl-cyclohexanol
2,6-ditert-butyl-4-methyl-cyclohexanol ID: AN-31145
CAS:163119-16-2
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1C(CC(CC1C(C)(C)C)C)C(C)(C)C	2782298
FORMULA: C15H30O
MASS: 226.3981
EXACT MASS: 226.2296656
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7321     0.0000 
   C   3    1.7320     1.7321     0.0000 
   C   4    1.0000     1.0001     1.0000     0.0000 
   C   5    2.6458     1.0000     2.0000     1.7321     0.0000 
   C   6    2.6458     2.0000     1.0001     1.7321     1.7320     0.0000 
   C   7    3.0000     1.7320     1.7321     2.0000     1.0000     1.0000 
   C   8    2.0000     1.0000     2.6458     1.7321     1.7320     3.0000 
   C   9    2.0000     2.6458     1.0000     1.7320     3.0000     1.7321 
   C  10    4.0000     2.6457     2.6458     3.0000     1.7320     1.7320 
   C  11    2.6458     2.0000     3.6056     2.6458     2.6457     4.0000 
   C  12    2.9094     1.4142     3.1197     2.3942     1.5060     3.1623 
   C  13    1.2393     1.4142     2.5036     1.5060     2.3942     3.1623 
   C  14    2.6457     3.6056     2.0000     2.6457     4.0000     2.6458 
   C  15    2.9093     3.1196     1.4142     2.3941     3.1623     1.5060 
   C  16    1.2393     2.5036     1.4142     1.5060     3.1623     2.3942 
   H  17    2.2901     0.6200     2.2901     1.6200     0.8743     2.3716 
   H  18    2.2901     2.2901     0.6200     1.6200     2.3716     0.8744 
   H  19    0.8743     0.8744     1.6200     0.6200     1.8397     2.2901 
   H  20    3.2657     1.5967     2.5069     2.3452     0.6200     2.0296 
   H  21    2.8114     1.0813     2.5069     2.0296     0.6200     2.3451 
   H  22    2.8113     2.5068     1.0812     2.0295     2.3450     0.6199 
   H  23    3.2657     2.5068     1.5968     2.3451     2.0295     0.6199 
   H  24    3.3533     2.2901     1.8397     2.3716     1.6200     0.8743 
   H  25    4.0477     2.9083     2.5121     3.0634     2.1114     1.5200 
   H  26    4.6201     3.2380     3.2380     3.6201     2.2901     2.2901 
   H  27    4.0477     2.5120     2.9083     3.0634     1.5200     2.1114 
   H  28    3.1762     3.6354     1.9037     2.8242     3.7556     2.1242 
   H  29    3.4981     3.5257     1.9038     2.9035     3.4095     1.6789 
   H  30    2.2883     3.5086     2.0938     2.5120     4.0477     2.9083 
   H  31    3.1407     4.2100     2.6199     3.2379     4.6200     3.2380 
   H  32    3.0874     3.8024     2.0938     2.9083     4.0477     2.5121 
   H  33    1.7777     1.9038     3.1229     2.1242     2.8242     3.7556 
   H  34    1.0063     1.9038     2.6112     1.6788     2.9035     3.4095 
   H  35    0.8248     1.0698     1.8848     0.8901     2.0631     2.5815 
   H  36    2.7584     1.0698     2.6489     2.0632     0.8901     2.5815 
   H  37    3.4981     1.9038     3.5257     2.9036     1.6788     3.4095 
   H  38    3.1763     1.9038     3.6355     2.8243     2.1242     3.7556 
   H  39    3.0875     2.0939     3.8024     2.9083     2.5121     4.0478 
   H  40    3.1408     2.6200     4.2101     3.2380     3.2380     4.6200 
   H  41    2.2884     2.0939     3.5086     2.5121     2.9083     4.0478 
   H  42    2.7584     2.6488     1.0698     2.0631     2.5815     0.8901 
   H  43    0.8248     1.8848     1.0697     0.8901     2.5815     2.0631 
   H  44    1.0062     2.6113     1.9038     1.6788     3.4095     2.9036 
   H  45    1.7777     3.1229     1.9037     2.1242     3.7556     2.8243 
   H  46    0.6200     1.8397     2.2901     1.4158     2.8292     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.6458     3.4641     0.0000 
   C  10    1.0000     3.4641     3.4641     0.0000 
   C  11    3.6055     1.0000     4.3589     4.3589     0.0000 
   C  12    2.5036     1.0000     4.0576     3.0880     1.4142     0.0000 
   C  13    3.1196     1.0000     3.0880     4.0576     1.4142     2.0000 
   C  14    3.6055     4.3589     1.0000     4.3589     5.1962     5.0196 
   C  15    2.5036     4.0576     1.0000     3.0880     5.0196     4.4641 
   C  16    3.1196     3.0881     1.0000     4.0576     3.8476     3.8730 
   H  17    1.8397     0.8743     3.2380     2.6008     1.7732     0.8310 
   H  18    1.8397     3.2380     0.8743     2.6009     4.2101     3.6355 
   H  19    2.3716     1.2347     2.2901     3.3533     2.0699     2.0632 
   H  20    1.0813     2.1828     3.4978     1.4156     2.9967     1.6768 
   H  21    1.5967     1.4156     3.4978     2.1828     2.1997     0.9207 
   H  22    1.5967     3.4977     1.4156     2.1828     4.4926     3.7458 
   H  23    1.0812     3.4977     2.1829     1.4155     4.4926     3.5266 
   H  24    0.6200     3.2380     2.6009     0.8743     4.2100     3.1229 
   H  25    1.1766     3.8121     3.1995     0.6200     4.7545     3.5620 
   H  26    1.6200     4.0130     4.0131     0.6201     4.8708     3.5449 
   H  27    1.1766     3.1994     3.8121     0.6201     4.0202     2.6743 
   H  28    3.1229     4.5352     1.1766     3.6932     5.4699     5.0106 
   H  29    2.6113     4.4985     1.6200     3.0021     5.4811     4.8043 
   H  30    3.8024     4.1517     1.1766     4.6402     4.9155     4.9043 
   H  31    4.2100     4.9340     1.6199     4.9339     5.7415     5.6227 
   H  32    3.5086     4.6403     1.1766     4.1517     5.5322     5.2066 
   H  33    3.6354     1.1766     3.6933     4.5352     1.0698     2.0939 
   H  34    3.5256     1.6200     3.0021     4.4984     1.9038     2.6200 
   H  35    2.6488     1.1766     2.4901     3.6233     1.9038     2.0939 
   H  36    1.8848     1.1766     3.6234     2.4900     1.9038     0.6200 
   H  37    2.6112     1.6200     4.4985     3.0021     1.9038     0.6200 
   H  38    3.1229     1.1766     4.5353     3.6933     1.0698     0.6200 
   H  39    3.5086     1.1766     4.6403     4.1517     0.6200     1.0698 
   H  40    4.2100     1.6200     4.9340     4.9340     0.6200     1.9038 
   H  41    3.8024     1.1766     4.1517     4.6402     0.6200     1.9038 
   H  42    1.8847     3.6233     1.1766     2.4900     4.6087     3.9394 
   H  43    2.6488     2.4900     1.1766     3.6233     3.2937     3.2543 
   H  44    3.5257     3.0021     1.6200     4.4985     3.6341     3.8855 
   H  45    3.6354     3.6933     1.1766     4.5352     4.4191     4.4920 
   H  46    3.3533     1.7733     2.6200     4.3433     2.2146     2.7584 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.8476     0.0000 
   C  15    3.8730     1.4142     0.0000 
   C  16    2.4641     1.4142     2.0000     0.0000 
   H  17    1.6847     4.2100     3.6354     3.1229     0.0000 
   H  18    3.1229     1.7732     0.8309     1.6847     2.8059     0.0000 
   H  19    0.8901     3.1407     3.0083     1.8543     1.4158     2.2400 
   H  20    2.9526     4.4927     3.5267     3.7459     1.3134     2.7885 
   H  21    2.2716     4.4927     3.7458     3.5267     0.5870     2.9379 
   H  22    3.5266     2.1997     0.9208     2.2716     2.9378     0.5870 
   H  23    3.7458     2.9967     1.6768     2.9526     2.7883     1.3135 
   H  24    3.6354     3.4849     2.2268     3.2512     2.4522     1.7321 
   H  25    4.2867     4.0203     2.6744     3.9142     2.9813     2.3258 
   H  26    4.6521     4.8708     3.5450     4.6522     3.1408     3.1409 
   H  27    3.9141     4.7546     3.5620     4.2867     2.3257     2.9814 
   H  28    4.2462     1.0698     0.6200     2.0939     4.1796     1.3894 
   H  29    4.4037     1.9038     0.6201     2.6200     3.9894     1.2842 
   H  30    3.5242     0.6201     1.9038     1.0697     4.1273     2.0480 
   H  31    4.3674     0.6200     1.9037     1.9037     4.8184     2.3715 
   H  32    4.2374     0.6200     1.0697     1.9037     4.3798     1.6920 
   H  33    0.6200     4.4191     4.4920     3.0170     2.0194     3.7424 
   H  34    0.6200     3.6341     3.8854     2.2201     2.2646     3.2098 
   H  35    0.6200     3.2937     3.2543     1.9520     1.5385     2.5036 
   H  36    2.0939     4.6088     3.9394     3.5691     0.4684     3.1197 
   H  37    2.6200     5.4811     4.8042     4.4037     1.2842     3.9894 
   H  38    2.0939     5.4700     5.0106     4.2463     1.3894     4.1797 
   H  39    1.9038     5.5323     5.2066     4.2375     1.6920     4.3798 
   H  40    1.9038     5.7415     5.6227     4.3675     2.3716     4.8185 
   H  41    1.0698     4.9156     4.9043     3.5243     2.0481     4.1273 
   H  42    3.5690     1.9038     0.6201     2.0939     3.1196     0.4683 
   H  43    1.9520     1.9038     2.0938     0.6201     2.5036     1.5385 
   H  44    2.2200     1.9038     2.6200     0.6201     3.2098     2.2646 
   H  45    3.0170     1.0697     2.0938     0.6200     3.7424     2.0194 
   H  46    0.8248     3.2380     3.5217     1.8239     2.2901     2.8736 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.4531     0.0000 
   H  21    1.9446     0.7970     0.0000 
   H  22    2.6367     2.6463     2.9532     0.0000 
   H  23    2.8866     2.1562     2.6463     0.7970     0.0000 
   H  24    2.8316     1.6310     2.2128     1.3134     0.5869     0.0000 
   H  25    3.5064     1.9301     2.6420     1.8216     1.0254     0.6949 
   H  26    3.9666     1.8778     2.6726     2.6726     1.8778     1.4158 
   H  27    3.3110     1.0254     1.8215     2.6420     1.9300     1.3471 
   H  28    3.4174     4.1389     4.3272     1.5394     2.2781     2.8387 
   H  29    3.5234     3.6835     4.0187     1.0656     1.6141     2.2008 
   H  30    2.9170     4.5894     4.4804     2.5613     3.3460     3.7774 
   H  31    3.7058     5.1105     5.1105     2.7569     3.5494     4.0601 
   H  32    3.4624     4.4805     4.5894     1.9714     2.7448     3.2847 
   H  33    1.5060     3.3310     2.5850     4.1388     4.3271     4.1797 
   H  34    1.1588     3.4890     2.8498     3.6833     4.0186     3.9893 
   H  35    0.2925     2.6663     2.0993     2.9176     3.1790     3.1196 
   H  36    1.8841     1.0966     0.3075     3.1790     2.9176     2.5036 
   H  37    2.6373     1.6140     1.0655     4.0186     3.6833     3.2098 
   H  38    2.3942     2.2780     1.5394     4.3271     4.1388     3.7424 
   H  39    2.3964     2.7447     1.9714     4.5893     4.4804     4.1273 
   H  40    2.6458     3.5493     2.7569     5.1105     5.1105     4.8185 
   H  41    1.8960     3.3459     2.5612     4.4804     4.5893     4.3798 
   H  42    2.6815     2.9176     3.1791     0.3075     1.0966     1.6208 
   H  43    1.2563     3.1791     2.9176     2.0992     2.6662     2.8703 
   H  44    1.8229     4.0187     3.6834     2.8498     3.4891     3.7329 
   H  45    2.4632     4.3272     4.1389     2.5850     3.3310     3.6973 
   H  46    1.0000     3.4355     2.8611     3.3700     3.7574     3.7759 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    3.2544     4.1298     4.1783     0.0000 
   H  29    2.4990     3.3731     3.5425     0.8768     0.0000 
   H  30    4.3680     5.1887     4.9753     1.6640     2.4531     0.0000 
   H  31    4.5652     5.4271     5.3494     1.4142     2.2910     0.8769 
   H  32    3.7436     4.6147     4.6073     0.5374     1.4142     1.2400 
   H  33    4.8110     5.1119     4.3311     4.8573     5.0236     4.0594 
   H  34    4.6651     5.1069     4.4132     4.1787     4.4580     3.2309 
   H  35    3.7914     4.2335     3.5567     3.6382     3.7838     3.0217 
   H  36    2.9473     2.9743     2.1172     4.5069     4.2433     4.5566 
   H  37    3.5424     3.3730     2.4989     5.3781     5.0842     5.4114 
   H  38    4.1783     4.1298     3.2543     5.5380     5.3782     5.3020 
   H  39    4.6072     4.6147     3.7436     5.7007     5.6188     5.3059 
   H  40    5.3494     5.4271     4.5652     6.0599     6.0932     5.4278 
   H  41    4.9753     5.1887     4.3679     5.3020     5.4114     4.5761 
   H  42    2.1172     2.9743     2.9473     1.2400     0.8769     2.2911 
   H  43    3.5567     4.2335     3.7913     2.3532     2.6924     1.6639 
   H  44    4.4133     5.1070     4.6652     2.6924     3.2401     1.4142 
   H  45    4.3312     5.1119     4.8110     2.0000     2.6923     0.5373 
   H  46    4.4626     4.9592     4.3108     3.7962     4.1037     2.8381 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    4.9176     4.8318     0.0000 
   H  34    4.1002     4.0918     0.8768     0.0000 
   H  35    3.8385     3.6516     1.2400     0.8768     0.0000 
   H  36    5.2225     4.7420     2.3532     2.6924     2.0000     0.0000 
   H  37    6.0931     5.6187     2.6924     3.2400     2.6924     0.8768 
   H  38    6.0600     5.7007     2.0000     2.6924     2.3532     1.2400 
   H  39    6.1021     5.8161     1.6640     2.4531     2.2910     1.6640 
   H  40    6.2700     6.1021     1.4142     2.2910     2.4531     2.4531 
   H  41    5.4278     5.3059     0.5374     1.4142     1.6640     2.2910 
   H  42    2.4531     1.6640     4.1871     3.6743     2.9518     3.3902 
   H  43    2.4531     2.2910     2.5409     1.8255     1.3902     2.9518 
   H  44    2.2910     2.4531     2.7006     1.8441     1.8255     3.6744 
   H  45    1.4142     1.6639     3.5380     2.7006     2.5409     4.1872 
   H  46    3.7058     3.6989     1.2393     0.3962     0.7704     2.7426 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.4142     0.5374     0.0000 
   H  40    2.2910     1.4142     0.8768     0.0000 
   H  41    2.4531     1.6640     1.2400     0.8768     0.0000 
   H  42    4.2432     4.5069     4.7420     5.2225     4.5566     0.0000 
   H  43    3.7838     3.6382     3.6517     3.8386     3.0217     2.0000 
   H  44    4.4580     4.1787     4.0919     4.1002     3.2309     2.6924 
   H  45    5.0236     4.8573     4.8318     4.9177     4.0595     2.3532 
   H  46    3.3736     2.9094     2.7270     2.6458     1.7723     3.3410 

              H  43      H  44      H  45      H  46
              --------------------------------------------
   H  43    0.0000 
   H  44    0.8769     0.0000 
   H  45    1.2400     0.8769     0.0000 
   H  46    1.4445     1.4619     2.3098     0.0000 



ATOMIC CHARGES
   O   1   -0.3912034838
   C   2   -0.0095508722
   C   3   -0.0095508722
   C   4    0.0618311470
   C   5   -0.0447715132
   C   6   -0.0447715132
   C   7   -0.0431843220
   C   8   -0.0325254553
   C   9   -0.0325254553
   C  10   -0.0623950768
   C  11   -0.0597288783
   C  12   -0.0597288783
   C  13   -0.0597288783
   C  14   -0.0597288783
   C  15   -0.0597288783
   C  16   -0.0597288783
   H  17    0.0330908654
   H  18    0.0330908654
   H  19    0.0598946138
   H  20    0.0271476685
   H  21    0.0271476685
   H  22    0.0271476685
   H  23    0.0271476685
   H  24    0.0298323927
   H  25    0.0232418721
   H  26    0.0232418721
   H  27    0.0232418721
   H  28    0.0234997269
   H  29    0.0234997269
   H  30    0.0234997269
   H  31    0.0234997269
   H  32    0.0234997269
   H  33    0.0234997269
   H  34    0.0234997269
   H  35    0.0234997269
   H  36    0.0234997269
   H  37    0.0234997269
   H  38    0.0234997269
   H  39    0.0234997269
   H  40    0.0234997269
   H  41    0.0234997269
   H  42    0.0234997269
   H  43    0.0234997269
   H  44    0.0234997269
   H  45    0.0234997269
   H  46    0.2098005754


BOND ANGLES
   4    1   46   C3   O3   HO    120.001
   4    2    5   C3   C3   C3    120.001
   4    2    8   C3   C3   C3    119.998
   4    2   17   C3   C3   HC    179.974
   5    2    8   C3   C3   C3    120.001
   5    2   17   C3   C3   HC     60.002
   8    2   17   C3   C3   HC     59.998
   4    3    6   C3   C3   C3    119.998
   4    3    9   C3   C3   C3    120.001
   4    3   18   C3   C3   HC    179.974
   6    3    9   C3   C3   C3    120.001
   6    3   18   C3   C3   HC     60.002
   9    3   18   C3   C3   HC     59.999
   1    4    2   O3   C3   C3    120.001
   1    4    3   O3   C3   C3    120.001
   1    4   19   O3   C3   HC     59.999
   2    4    3   C3   C3   C3    119.998
   2    4   19   C3   C3   HC     60.002
   3    4   19   C3   C3   HC    179.974
   2    5    7   C3   C3   C3    120.001
   2    5   20   C3   C3   HC    159.993
   2    5   21   C3   C3   HC     80.004
   7    5   20   C3   C3   HC     80.006
   7    5   21   C3   C3   HC    159.996
  20    5   21   HC   C3   HC     79.990
   3    6    7   C3   C3   C3    120.001
   3    6   22   C3   C3   HC     79.997
   3    6   23   C3   C3   HC    159.999
   7    6   22   C3   C3   HC    160.002
   7    6   23   C3   C3   HC     80.000
  22    6   23   HC   C3   HC     80.002
   5    7    6   C3   C3   C3    120.001
   5    7   10   C3   C3   C3    120.001
   5    7   24   C3   C3   HC    179.974
   6    7   10   C3   C3   C3    119.999
   6    7   24   C3   C3   HC     59.999
  10    7   24   C3   C3   HC     59.999
   2    8   11   C3   C3   C3    179.974
   2    8   12   C3   C3   C3     90.000
   2    8   13   C3   C3   C3     90.000
  11    8   12   C3   C3   C3     90.000
  11    8   13   C3   C3   C3     90.000
  12    8   13   C3   C3   C3    179.974
   3    9   14   C3   C3   C3    179.974
   3    9   15   C3   C3   C3     90.000
   3    9   16   C3   C3   C3     90.000
  14    9   15   C3   C3   C3     90.000
  14    9   16   C3   C3   C3     90.000
  15    9   16   C3   C3   C3    179.974
   7   10   25   C3   C3   HC     89.999
   7   10   26   C3   C3   HC    179.974
   7   10   27   C3   C3   HC     89.996
  25   10   26   HC   C3   HC     90.005
  25   10   27   HC   C3   HC    179.974
  26   10   27   HC   C3   HC     90.000
   8   11   39   C3   C3   HC     90.000
   8   11   40   C3   C3   HC    179.974
   8   11   41   C3   C3   HC     90.000
  39   11   40   HC   C3   HC     90.000
  39   11   41   HC   C3   HC    179.974
  40   11   41   HC   C3   HC     90.000
   8   12   36   C3   C3   HC     90.000
   8   12   37   C3   C3   HC    179.974
   8   12   38   C3   C3   HC     90.000
  36   12   37   HC   C3   HC     90.000
  36   12   38   HC   C3   HC    179.974
  37   12   38   HC   C3   HC     90.000
   8   13   33   C3   C3   HC     90.000
   8   13   34   C3   C3   HC    179.974
   8   13   35   C3   C3   HC     90.000
  33   13   34   HC   C3   HC     90.000
  33   13   35   HC   C3   HC    179.974
  34   13   35   HC   C3   HC     90.000
   9   14   30   C3   C3   HC     89.996
   9   14   31   C3   C3   HC    179.974
   9   14   32   C3   C3   HC     89.999
  30   14   31   HC   C3   HC     90.005
  30   14   32   HC   C3   HC    179.974
  31   14   32   HC   C3   HC     90.000
   9   15   28   C3   C3   HC     90.001
   9   15   29   C3   C3   HC    179.974
   9   15   42   C3   C3   HC     90.004
  28   15   29   HC   C3   HC     89.995
  28   15   42   HC   C3   HC    179.974
  29   15   42   HC   C3   HC     90.000
   9   16   43   C3   C3   HC     89.996
   9   16   44   C3   C3   HC    179.974
   9   16   45   C3   C3   HC     89.999
  43   16   44   HC   C3   HC     90.000
  43   16   45   HC   C3   HC    179.974
  44   16   45   HC   C3   HC     90.005


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


CHIRAL ATOMS
  15    9   16   45    179.974
  15    9   16   45    179.974
  15    9   16   45    179.974
  15    9   16   45    179.974