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tetrabutylammonium bromide
tetrabutylammonium bromide ID: AN-20668
CAS:1643-19-2
Supplier:AN PharmaTech Co Ltd

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SMILES:[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC	74236
FORMULA: C16H36BrN
MASS: 322.3677
EXACT MASS: 321.2031122
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    6.5058     0.0000 
   C   3    7.0894     1.0001     0.0000 
   C   4    6.0325     1.0000     2.0000     0.0000 
   C   5    7.3713     1.0001     1.4143     1.4143     0.0000 
   C   6    5.6847     1.0000     1.4142     1.4142     2.0000     0.0000 
   C   7    6.7964     1.7321     1.0000     2.6458     2.3942     1.5060 
   C   8    6.6678     1.7320     2.6458     1.0000     1.5060     2.3941 
   C   9    8.2369     1.7321     1.5061     2.3942     1.0000     2.6458 
   C  10    4.7755     1.7320     2.3941     1.5059     2.6458     1.0000 
   C  11    7.5582     2.6458     1.7320     3.6055     3.1197     2.5036 
   C  12    6.4440     2.6457     3.6055     1.7320     2.5036     3.1195 
   C  13    9.1025     2.6458     2.5036     3.1196     1.7320     3.6055 
   C  14    3.9744     2.6457     3.1196     2.5035     3.6055     1.7320 
   C  15    7.4872     3.4641     2.6457     4.3589     4.0576     3.0880 
   C  16    7.2521     3.4641     4.3590     2.6458     3.0880     4.0576 
   C  17    9.9682     3.4641     3.0880     4.0576     2.6457     4.3589 
   C  18    3.0472     3.4641     4.0576     3.0880     4.3590     2.6458 
   H  19    7.6279     1.5968     0.6200     2.5913     1.7680     1.9935 
   H  20    7.5104     1.0813     0.6201     1.9884     0.9736     1.8413 
   H  21    5.6185     1.5967     2.5913     0.6199     1.9934     1.7679 
   H  22    5.5304     1.0812     1.9884     0.6199     1.8413     0.9736 
   H  23    7.7994     1.5968     1.9935     1.7680     0.6199     2.5913 
   H  24    7.0061     1.0812     1.8413     0.9736     0.6200     1.9884 
   H  25    5.3779     1.5967     1.7679     1.9934     2.5913     0.6200 
   H  26    6.1566     1.0813     0.9736     1.8413     1.9885     0.6200 
   H  27    5.1724     1.4155     2.2716     0.9207     2.1997     1.0812 
   H  28    4.3763     2.1828     2.9526     1.6767     2.9967     1.5967 
   H  29    7.8681     1.4157     0.9208     2.2716     1.0813     2.1997 
   H  30    8.6620     2.1829     1.6768     2.9527     1.5967     2.9967 
   H  31    7.0596     1.4156     2.1997     1.0813     0.9207     2.2716 
   H  32    7.2250     2.1828     2.9967     1.5967     1.6767     2.9526 
   H  33    6.2307     1.4156     1.0812     2.1997     2.2716     0.9208 
   H  34    6.4793     2.1829     1.5967     2.9967     2.9527     1.6768 
   H  35    3.7123     3.1512     3.4983     3.1020     4.1347     2.1829 
   H  36    4.4725     2.4059     2.7017     2.5055     3.4020     1.4156 
   H  37    9.5252     3.1512     3.1020     3.4983     2.1828     4.1346 
   H  38    8.7307     2.4060     2.5056     2.7018     1.4155     3.4019 
   H  39    6.1710     3.1512     4.1347     2.1829     3.1020     3.4983 
   H  40    5.8599     2.4059     3.4019     1.4155     2.5055     2.7017 
   H  41    8.1505     3.1512     2.1828     4.1346     3.4983     3.1020 
   H  42    7.8671     2.4060     1.4156     3.4020     2.7018     2.5056 
   H  43    6.8672     3.1995     2.5120     4.0203     3.9142     2.6744 
   H  44    7.5100     4.0131     3.2380     4.8708     4.6522     3.5450 
   H  45    8.1072     3.8121     2.9082     4.7546     4.2868     3.5620 
   H  46    7.6136     3.1995     4.0204     2.5121     2.6744     3.9142 
   H  47    7.7756     4.0130     4.8708     3.2380     3.5449     4.6521 
   H  48    6.9275     3.8121     4.7546     2.9083     3.5620     4.2868 
   H  49    9.6871     3.1995     2.6744     3.9142     2.5120     4.0203 
   H  50   10.5170     4.0131     3.5450     4.6522     3.2380     4.8708 
   H  51   10.2791     3.8121     3.5620     4.2868     2.9082     4.7545 
   H  52    3.3592     3.1995     3.9142     2.6744     4.0204     2.5121 
   H  53    2.5007     4.0130     4.6521     3.5449     4.8708     3.2380 
   H  54    2.8382     3.8121     4.2868     3.5620     4.7547     2.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    2.4496     2.4495     0.0000 
   C  10    2.4495     2.4494     3.4641     0.0000 
   C  11    1.0000     4.3589     2.8754     3.4252     0.0000 
   C  12    4.3589     1.0000     3.4252     2.8753     5.2915     0.0000 
   C  13    3.4253     2.8754     1.0000     4.3589     3.7417     3.7416 
   C  14    2.8754     3.4251     4.3589     1.0000     3.7416     3.7416 
   C  15    1.7320     5.1961     3.8730     3.8730     1.0000     6.0827 
   C  16    5.1962     1.7321     3.8730     3.8730     6.0828     1.0001 
   C  17    3.8730     3.8730     1.7320     5.1961     3.9416     4.7396 
   C  18    3.8730     3.8730     5.1962     1.7321     4.7396     3.9415 
   H  19    1.0813     3.1512     1.4739     2.9878     1.4156     4.1346 
   H  20    1.5968     2.4059     0.8898     2.7471     2.1829     3.4019 
   H  21    3.1512     1.0812     2.9878     1.4738     4.1346     1.4155 
   H  22    2.4060     1.5967     2.7471     0.8898     3.4019     2.1828 
   H  23    2.9878     1.4739     1.0812     3.1512     3.6539     2.3976 
   H  24    2.7471     0.8898     1.5968     2.4059     3.5731     1.8896 
   H  25    1.4738     2.9878     3.1512     1.0813     2.3975     3.6539 
   H  26    0.8898     2.7471     2.4060     1.5967     1.8896     3.5731 
   H  27    2.5786     1.8326     3.1022     0.6199     3.5784     2.2808 
   H  28    3.0676     2.4737     3.8917     0.6199     4.0451     2.6770 
   H  29    1.8327     2.5786     0.6200     3.1022     2.2809     3.5785 
   H  30    2.4738     3.0676     0.6200     3.8917     2.6770     4.0452 
   H  31    3.1022     0.6200     1.8326     2.5786     3.9317     1.5967 
   H  32    3.8917     0.6200     2.4737     3.0676     4.7287     1.0813 
   H  33    0.6199     3.1022     2.5786     1.8327     1.5967     3.9317 
   H  34    0.6199     3.8917     3.0676     2.4738     1.0812     4.7287 
   H  35    3.0908     4.0382     4.8282     1.5968     3.8550     4.3588 
   H  36    2.3262     3.4879     4.0507     1.0813     3.1499     3.9566 
   H  37    4.0382     3.0908     1.5967     4.8281     4.3588     3.8550 
   H  38    3.4880     2.3263     1.0812     4.0507     3.9566     3.1500 
   H  39    4.8282     1.5968     4.0382     3.0908     5.7858     0.6200 
   H  40    4.0507     1.0812     3.4879     2.3262     5.0192     0.6199 
   H  41    1.5967     4.8281     3.0908     4.0382     0.6200     5.7858 
   H  42    1.0813     4.0507     2.3263     3.4880     0.6200     5.0192 
   H  43    1.5200     4.9155     3.8854     3.3729     1.1766     5.7522 
   H  44    2.2901     5.7415     4.4921     4.2463     1.6200     6.6018 
   H  45    2.1114     5.5322     3.9588     4.4037     1.1766     6.4559 
   H  46    4.9156     1.5201     3.3729     3.8854     5.7523     1.1767 
   H  47    5.7415     2.2901     4.2462     4.4920     6.6018     1.6200 
   H  48    5.5323     2.1115     4.4037     3.9588     6.4560     1.1767 
   H  49    3.3729     3.8854     1.5200     4.9155     3.3604     4.8146 
   H  50    4.2463     4.4921     2.2901     5.7415     4.1825     5.3588 
   H  51    4.4037     3.9588     2.1114     5.5322     4.5330     4.7451 
   H  52    3.8854     3.3729     4.9156     1.5201     4.8146     3.3604 
   H  53    4.4920     4.2462     5.7415     2.2901     5.3587     4.1823 
   H  54    3.9588     4.4037     5.5323     2.1115     4.7451     4.5330 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2915     0.0000 
   C  15    4.7396     3.9415     0.0000 
   C  16    3.9416     4.7396     6.9282     0.0000 
   C  17    1.0000     6.0827     4.8990     4.8990     0.0000 
   C  18    6.0828     1.0001     4.8990     4.8990     6.9282     0.0000 
   H  19    2.3976     3.6539     2.4059     4.8282     2.7919     4.6157 
   H  20    1.8896     3.5731     3.1512     4.0507     2.5326     4.4636 
   H  21    3.6539     2.3975     4.8281     2.4060     4.6156     2.7920 
   H  22    3.5731     1.8896     4.0507     3.1512     4.4635     2.5327 
   H  23    1.4155     4.1346     4.6156     2.7920     2.4059     4.8282 
   H  24    2.1829     3.4019     4.4635     2.5327     3.1512     4.0507 
   H  25    4.1346     1.4156     2.7919     4.6157     4.8281     2.4060 
   H  26    3.4020     2.1828     2.5326     4.4636     4.0507     3.1512 
   H  27    3.9317     1.5967     4.1586     3.2732     4.8210     2.1829 
   H  28    4.7287     1.0812     4.4783     3.6707     5.6147     1.4156 
   H  29    1.5967     3.9317     3.2731     4.1587     2.1828     4.8212 
   H  30    1.0813     4.7287     3.6707     4.4784     1.4156     5.6148 
   H  31    2.2808     3.5784     4.8211     2.1829     3.2731     4.1587 
   H  32    2.6770     4.0451     5.6147     1.4157     3.6707     4.4783 
   H  33    3.5785     2.2809     2.1828     4.8211     4.1586     3.2732 
   H  34    4.0452     2.6770     1.4155     5.6148     4.4783     3.6708 
   H  35    5.7859     0.6201     3.8955     5.3559     6.5339     1.0813 
   H  36    5.0192     0.6200     3.3217     4.9541     5.7469     1.5968 
   H  37    0.6199     5.7857     5.3558     3.8956     1.0812     6.5338 
   H  38    0.6199     5.0192     4.9541     3.3218     1.5967     5.7470 
   H  39    4.3588     3.8550     6.5338     1.0812     5.3558     3.8956 
   H  40    3.9566     3.1499     5.7469     1.5968     4.9540     3.3217 
   H  41    3.8550     4.3588     1.0813     6.5339     3.8955     5.3559 
   H  42    3.1500     3.9566     1.5967     5.7470     3.3217     4.9542 
   H  43    4.8146     3.3604     0.6200     6.6399     5.0947     4.3031 
   H  44    5.3588     4.1824     0.6201     7.4716     5.5002     5.0948 
   H  45    4.7451     4.5330     0.6201     7.2581     4.7762     5.5002 
   H  46    3.3604     4.8146     6.6400     0.6201     4.3031     5.0948 
   H  47    4.1824     5.3587     7.4715     0.6200     5.0947     5.5002 
   H  48    4.5330     4.7451     7.2581     0.6200     5.5002     4.7762 
   H  49    1.1766     5.7522     4.3031     5.0948     0.6201     6.6400 
   H  50    1.6200     6.6018     5.0948     5.5002     0.6201     7.4716 
   H  51    1.1766     6.4559     5.5002     4.7762     0.6200     7.2581 
   H  52    5.7523     1.1766     5.0947     4.3031     6.6399     0.6200 
   H  53    6.6018     1.6200     5.5002     5.0947     7.4715     0.6200 
   H  54    6.4560     1.1767     4.7762     5.5002     7.2581     0.6201 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.1935     2.6081     0.0000 
   H  22    2.6081     2.1625     0.7970     0.0000 
   H  23    2.2581     1.4712     2.2581     2.2963     0.0000 
   H  24    2.2963     1.5291     1.4712     1.5290     0.7971     0.0000 
   H  25    2.2581     2.2963     2.2581     1.4713     3.1935     2.6081 
   H  26    1.4713     1.5292     2.2963     1.5291     2.6081     2.1625 
   H  27    2.8905     2.4934     0.8672     0.3587     2.6458     1.8691 
   H  28    3.5595     3.2453     1.3996     1.1556     3.4317     2.6457 
   H  29    0.8672     0.3587     2.8905     2.4935     1.4515     1.6889 
   H  30    1.3996     1.1556     3.5595     3.2454     1.6888     2.2064 
   H  31    2.6458     1.8691     1.4515     1.6888     0.8672     0.3587 
   H  32    3.4317     2.6457     1.6888     2.2063     1.3996     1.1556 
   H  33    1.4515     1.6889     2.6458     1.8692     2.8905     2.4934 
   H  34    1.6888     2.2064     3.4317     2.6458     3.5595     3.2453 
   H  35    3.9821     4.0039     3.0171     2.4836     4.6861     3.9752 
   H  36    3.1877     3.2148     2.5525     1.8922     3.9752     3.3038 
   H  37    3.0170     2.4834     3.9820     4.0038     1.7320     2.5291 
   H  38    2.5525     1.8921     3.1877     3.2148     0.9350     1.7321 
   H  39    4.6861     3.9752     1.7321     2.5291     3.0171     2.4835 
   H  40    3.9752     3.3038     0.9350     1.7320     2.5525     1.8921 
   H  41    1.7320     2.5291     4.6861     3.9752     3.9820     4.0038 
   H  42    0.9350     1.7321     3.9752     3.3039     3.1877     3.2148 
   H  43    2.4199     3.0828     4.4403     3.6480     4.5049     4.2494 
   H  44    3.0232     3.7600     5.3074     4.5178     5.2192     5.0364 
   H  45    2.5474     3.3355     5.2605     4.5030     4.8044     4.7495 
   H  46    4.4404     3.6480     2.4200     3.0828     2.2975     2.1803 
   H  47    5.3074     4.5177     3.0231     3.7599     3.1731     3.0302 
   H  48    5.2606     4.5030     2.5475     3.3355     3.3288     2.9739 
   H  49    2.2974     2.1802     4.5049     4.2494     2.4199     3.0828 
   H  50    3.1731     3.0302     5.2192     5.0364     3.0231     3.7600 
   H  51    3.3287     2.9738     4.8044     4.7495     2.5474     3.3355 
   H  52    4.5050     4.2495     2.2975     2.1803     4.4404     3.6480 
   H  53    5.2192     5.0364     3.1731     3.0302     5.3074     4.5177 
   H  54    4.8045     4.7496     3.3288     2.9740     5.2606     4.5030 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    1.4515     1.6888     0.0000 
   H  28    1.6888     2.2063     0.7970     0.0000 
   H  29    2.6458     1.8692     2.8312     3.5920     0.0000 
   H  30    3.4317     2.6458     3.5920     4.3657     0.7970     0.0000 
   H  31    2.8905     2.4935     2.0020     2.7433     2.0020     2.4519 
   H  32    3.5595     3.2454     2.4519     3.0870     2.7433     3.0870 
   H  33    0.8672     0.3587     2.0020     2.4519     2.0020     2.7433 
   H  34    1.3996     1.1556     2.7433     3.0870     2.4519     3.0870 
   H  35    1.7321     2.5291     2.2064     1.6889     4.3590     5.1515 
   H  36    0.9350     1.7320     1.6888     1.4515     3.5683     4.3589 
   H  37    4.6861     3.9752     4.3589     5.1514     2.2063     1.6888 
   H  38    3.9752     3.3039     3.5683     4.3589     1.6888     1.4515 
   H  39    3.9821     4.0039     2.5471     2.7739     4.1691     4.6579 
   H  40    3.1877     3.2148     1.7615     2.0760     3.5330     4.0984 
   H  41    3.0170     2.4835     4.1690     4.6578     2.5470     2.7738 
   H  42    2.5525     1.8922     3.5330     4.0984     1.7615     2.0760 
   H  43    2.2974     2.1802     3.7154     3.9635     3.2675     3.7806 
   H  44    3.1731     3.0302     4.5915     4.8321     3.8903     4.2883 
   H  45    3.3287     2.9739     4.6425     5.0169     3.3939     3.6638 
   H  46    4.5050     4.2495     3.2675     3.7807     3.7155     3.9636 
   H  47    5.2192     5.0364     3.8903     4.2883     4.5916     4.8321 
   H  48    4.8045     4.7496     3.3940     3.6639     4.6426     5.0170 
   H  49    4.4403     3.6480     4.6003     5.3806     1.8216     1.0254 
   H  50    5.3074     4.5178     5.3920     6.1816     2.6726     1.8778 
   H  51    5.2605     4.5030     5.1080     5.9049     2.6420     1.9300 
   H  52    2.4200     3.0828     1.8217     1.0255     4.6004     5.3807 
   H  53    3.0232     3.7599     2.6726     1.8778     5.3920     6.1816 
   H  54    2.5475     3.3355     2.6421     1.9301     5.1081     5.9050 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    2.8312     3.5920     0.0000 
   H  34    3.5920     4.3657     0.7970     0.0000 
   H  35    4.1691     4.6579     2.5471     2.7739     0.0000 
   H  36    3.5330     4.0984     1.7615     2.0760     0.7971     0.0000 
   H  37    2.5470     2.7738     4.1690     4.6578     6.3024     5.5499 
   H  38    1.7615     2.0760     3.5330     4.0984     5.5500     4.8119 
   H  39    2.2064     1.6889     4.3590     5.1515     4.4566     4.1561 
   H  40    1.6888     1.4515     3.5683     4.3589     3.7636     3.4025 
   H  41    4.3589     5.1514     2.2063     1.6888     4.4565     3.7636 
   H  42    3.5683     4.3589     1.6888     1.4515     4.1561     3.4025 
   H  43    4.6003     5.3806     1.8216     1.0254     3.2861     2.7409 
   H  44    5.3920     6.1816     2.6726     1.8778     4.0466     3.5676 
   H  45    5.1080     5.9049     2.6420     1.9300     4.5079     3.9145 
   H  46    1.8217     1.0255     4.6004     5.3807     5.4347     4.9536 
   H  47    2.6726     1.8778     5.3920     6.1816     5.9745     5.5730 
   H  48    2.6421     1.9301     5.1081     5.9050     5.3483     5.0317 
   H  49    3.2675     3.7806     3.7154     3.9635     6.1663     5.3715 
   H  50    3.8903     4.2883     4.5916     4.8321     7.0292     6.2362 
   H  51    3.3939     3.6638     4.6425     5.0169     6.9375     6.1620 
   H  52    3.7155     3.9636     3.2675     3.7807     1.5201     1.7880 
   H  53    4.5915     4.8321     3.8903     4.2883     1.6310     2.2128 
   H  54    4.6426     5.0170     3.3940     3.6639     0.8924     1.6344 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    4.4565     3.7636     0.0000 
   H  40    4.1560     3.4025     0.7971     0.0000 
   H  41    4.4564     4.1560     6.3024     5.5499     0.0000 
   H  42    3.7636     3.4025     5.5500     4.8119     0.7970     0.0000 
   H  43    5.4345     4.9535     6.1663     5.3715     1.5201     1.7880 
   H  44    5.9745     5.5730     7.0292     6.2361     1.6310     2.2128 
   H  45    5.3481     5.0316     6.9375     6.1620     0.8924     1.6343 
   H  46    3.2861     2.7410     1.5201     1.7880     6.1663     5.3716 
   H  47    4.0466     3.5676     1.6309     2.2128     7.0291     6.2362 
   H  48    4.5079     3.9146     0.8924     1.6344     6.9375     6.1621 
   H  49    1.5201     1.7880     5.4346     4.9535     3.2860     2.7409 
   H  50    1.6309     2.2128     5.9745     5.5730     4.0466     3.5676 
   H  51    0.8924     1.6343     5.3482     5.0316     4.5078     3.9145 
   H  52    6.1663     5.3716     3.2862     2.7410     5.4346     4.9536 
   H  53    7.0291     6.2361     4.0466     3.5676     5.9745     5.5730 
   H  54    6.9375     6.1621     4.5080     3.9146     5.3482     5.0317 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8769     0.0000 
   H  45    1.2400     0.8769     0.0000 
   H  46    6.3990     7.2052     6.9282     0.0000 
   H  47    7.2050     8.0261     7.7784     0.8768     0.0000 
   H  48    6.9282     7.7785     7.6242     1.2400     0.8768     0.0000 
   H  49    4.5247     4.8990     4.1627     4.5248     5.3556     5.6753 
   H  50    5.3556     5.6754     4.8990     4.8990     5.6753     6.1052 
   H  51    5.6752     6.1052     5.3911     4.1628     4.8990     5.3911 
   H  52    4.5247     5.3556     5.6753     4.5248     4.8990     4.1628 
   H  53    4.8990     5.6753     6.1052     5.3556     5.6752     4.8990 
   H  54    4.1628     4.8990     5.3911     5.6754     6.1052     5.3912 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8769     0.0000 
   H  51    1.2400     0.8768     0.0000 
   H  52    6.3990     7.2051     6.9282     0.0000 
   H  53    7.2051     8.0261     7.7784     0.8768     0.0000 
   H  54    6.9282     7.7785     7.6242     1.2400     0.8769     0.0000 




ATOMIC CHARGES
  Br   1    0.0000000000
   N   2    0.2432985997
   C   3   -0.0300948115
   C   4   -0.0300948115
   C   5   -0.0300948115
   C   6   -0.0300948115
   C   7   -0.0126930918
   C   8   -0.0126930918
   C   9   -0.0126930918
   C  10   -0.0126930918
   C  11   -0.0511034870
   C  12   -0.0511034870
   C  13   -0.0511034870
   C  14   -0.0511034870
   C  15   -0.0650957293
   C  16   -0.0650957293
   C  17   -0.0650957293
   C  18   -0.0650957293
   H  19    0.0814993007
   H  20    0.0814993007
   H  21    0.0814993007
   H  22    0.0814993007
   H  23    0.0814993007
   H  24    0.0814993007
   H  25    0.0814993007
   H  26    0.0814993007
   H  27    0.0316682957
   H  28    0.0316682957
   H  29    0.0316682957
   H  30    0.0316682957
   H  31    0.0316682957
   H  32    0.0316682957
   H  33    0.0316682957
   H  34    0.0316682957
   H  35    0.0264438425
   H  36    0.0264438425
   H  37    0.0264438425
   H  38    0.0264438425
   H  39    0.0264438425
   H  40    0.0264438425
   H  41    0.0264438425
   H  42    0.0264438425
   H  43    0.0229798640
   H  44    0.0229798640
   H  45    0.0229798640
   H  46    0.0229798640
   H  47    0.0229798640
   H  48    0.0229798640
   H  49    0.0229798640
   H  50    0.0229798640
   H  51    0.0229798640
   H  52    0.0229798640
   H  53    0.0229798640
   H  54    0.0229798640


BOND ANGLES
   3    2    4   C3  N3+   C3    179.974
   3    2    5   C3  N3+   C3     90.000
   3    2    6   C3  N3+   C3     89.997
   4    2    5   C3  N3+   C3     90.003
   4    2    6   C3  N3+   C3     90.000
   5    2    6   C3  N3+   C3    179.974
   2    3    7  N3+   C3   C3    120.001
   2    3   19  N3+   C3   HC    159.993
   2    3   20  N3+   C3   HC     79.996
   7    3   19   C3   C3   HC     80.006
   7    3   20   C3   C3   HC    160.003
  19    3   20   HC   C3   HC     79.997
   2    4    8  N3+   C3   C3    119.999
   2    4   21  N3+   C3   HC    160.002
   2    4   22  N3+   C3   HC     80.000
   8    4   21   C3   C3   HC     80.000
   8    4   22   C3   C3   HC    160.002
  21    4   22   HC   C3   HC     80.002
   2    5    9  N3+   C3   C3    120.001
   2    5   23  N3+   C3   HC    159.999
   2    5   24  N3+   C3   HC     79.990
   9    5   23   C3   C3   HC     80.000
   9    5   24   C3   C3   HC    160.009
  23    5   24   HC   C3   HC     80.009
   2    6   10  N3+   C3   C3    119.999
   2    6   25  N3+   C3   HC    159.996
   2    6   26  N3+   C3   HC     80.006
  10    6   25   C3   C3   HC     80.006
  10    6   26   C3   C3   HC    159.996
  25    6   26   HC   C3   HC     79.990
   3    7   11   C3   C3   C3    119.999
   3    7   33   C3   C3   HC     80.000
   3    7   34   C3   C3   HC    160.002
  11    7   33   C3   C3   HC    160.002
  11    7   34   C3   C3   HC     80.000
  33    7   34   HC   C3   HC     80.002
   4    8   12   C3   C3   C3    119.999
   4    8   31   C3   C3   HC     80.006
   4    8   32   C3   C3   HC    159.996
  12    8   31   C3   C3   HC    159.996
  12    8   32   C3   C3   HC     80.006
  31    8   32   HC   C3   HC     79.990
   5    9   13   C3   C3   C3    119.999
   5    9   29   C3   C3   HC     80.006
   5    9   30   C3   C3   HC    159.996
  13    9   29   C3   C3   HC    159.996
  13    9   30   C3   C3   HC     80.006
  29    9   30   HC   C3   HC     79.990
   6   10   14   C3   C3   C3    119.999
   6   10   27   C3   C3   HC     80.000
   6   10   28   C3   C3   HC    160.002
  14   10   27   C3   C3   HC    160.002
  14   10   28   C3   C3   HC     80.000
  27   10   28   HC   C3   HC     80.002
   7   11   15   C3   C3   C3    119.999
   7   11   41   C3   C3   HC    159.996
   7   11   42   C3   C3   HC     80.006
  15   11   41   C3   C3   HC     80.006
  15   11   42   C3   C3   HC    159.996
  41   11   42   HC   C3   HC     79.990
   8   12   16   C3   C3   C3    120.001
   8   12   39   C3   C3   HC    160.009
   8   12   40   C3   C3   HC     80.000
  16   12   39   C3   C3   HC     79.990
  16   12   40   C3   C3   HC    159.999
  39   12   40   HC   C3   HC     80.009
   9   13   17   C3   C3   C3    119.999
   9   13   37   C3   C3   HC    160.002
   9   13   38   C3   C3   HC     80.000
  17   13   37   C3   C3   HC     80.000
  17   13   38   C3   C3   HC    160.002
  37   13   38   HC   C3   HC     80.002
  10   14   18   C3   C3   C3    120.001
  10   14   35   C3   C3   HC    160.003
  10   14   36   C3   C3   HC     80.006
  18   14   35   C3   C3   HC     79.996
  18   14   36   C3   C3   HC    159.993
  35   14   36   HC   C3   HC     79.997
  11   15   43   C3   C3   HC     89.999
  11   15   44   C3   C3   HC    179.974
  11   15   45   C3   C3   HC     89.996
  43   15   44   HC   C3   HC     90.005
  43   15   45   HC   C3   HC    179.974
  44   15   45   HC   C3   HC     90.000
  12   16   46   C3   C3   HC     90.001
  12   16   47   C3   C3   HC    179.974
  12   16   48   C3   C3   HC     90.004
  46   16   47   HC   C3   HC     89.995
  46   16   48   HC   C3   HC    179.974
  47   16   48   HC   C3   HC     90.000
  13   17   49   C3   C3   HC     90.004
  13   17   50   C3   C3   HC    179.974
  13   17   51   C3   C3   HC     90.001
  49   17   50   HC   C3   HC     90.000
  49   17   51   HC   C3   HC    179.974
  50   17   51   HC   C3   HC     89.995
  14   18   52   C3   C3   HC     89.996
  14   18   53   C3   C3   HC    179.974
  14   18   54   C3   C3   HC     89.999
  52   18   53   HC   C3   HC     90.000
  52   18   54   HC   C3   HC    179.974
  53   18   54   HC   C3   HC     90.005


TORSION ANGLES
   4    2    3    7      0.026
   4    2    3   19    179.974
   4    2    3   20    179.974
   5    2    3    7    179.974
   5    2    3   19      0.026
   5    2    3   20      0.026
   6    2    3    7      0.026
   6    2    3   19    179.974
   6    2    3   20    179.974
   3    2    4    8    179.974
   3    2    4   21      0.026
   3    2    4   22      0.026
   5    2    4    8      0.026
   5    2    4   21    179.974
   5    2    4   22    179.974
   6    2    4    8    179.974
   6    2    4   21      0.026
   6    2    4   22      0.026
   3    2    5    9      0.026
   3    2    5   23    179.974
   3    2    5   24    179.974
   4    2    5    9    179.974
   4    2    5   23      0.026
   4    2    5   24      0.026
   6    2    5    9      0.026
   6    2    5   23    179.974
   6    2    5   24    179.974
   3    2    6   10    179.974
   3    2    6   25      0.026
   3    2    6   26      0.026
   4    2    6   10      0.026
   4    2    6   25    179.974
   4    2    6   26    179.974
   5    2    6   10    179.974
   5    2    6   25      0.026
   5    2    6   26      0.026
   2    3    7   11    179.974
   2    3    7   33      0.026
   2    3    7   34      0.026
  19    3    7   11      0.026
  19    3    7   33    179.974
  19    3    7   34    179.974
  20    3    7   11      0.026
  20    3    7   33    179.974
  20    3    7   34    179.974
   2    4    8   12    179.974
   2    4    8   31      0.026
   2    4    8   32      0.026
  21    4    8   12      0.026
  21    4    8   31    179.974
  21    4    8   32    179.974
  22    4    8   12      0.026
  22    4    8   31    179.974
  22    4    8   32    179.974
   2    5    9   13    179.974
   2    5    9   29      0.026
   2    5    9   30      0.026
  23    5    9   13      0.026
  23    5    9   29    179.974
  23    5    9   30    179.974
  24    5    9   13      0.026
  24    5    9   29    179.974
  24    5    9   30    179.974
   2    6   10   14    179.974
   2    6   10   27      0.026
   2    6   10   28      0.026
  25    6   10   14      0.026
  25    6   10   27    179.974
  25    6   10   28    179.974
  26    6   10   14      0.026
  26    6   10   27    179.974
  26    6   10   28    179.974
   3    7   11   15    179.974
   3    7   11   41      0.026
   3    7   11   42      0.026
  33    7   11   15      0.026
  33    7   11   41    179.974
  33    7   11   42    179.974
  34    7   11   15      0.026
  34    7   11   41    179.974
  34    7   11   42    179.974
   4    8   12   16    179.974
   4    8   12   39      0.026
   4    8   12   40      0.026
  31    8   12   16      0.026
  31    8   12   39    179.974
  31    8   12   40    179.974
  32    8   12   16      0.026
  32    8   12   39    179.974
  32    8   12   40    179.974
   5    9   13   17    179.974
   5    9   13   37      0.026
   5    9   13   38      0.026
  29    9   13   17      0.026
  29    9   13   37    179.974
  29    9   13   38    179.974
  30    9   13   17      0.026
  30    9   13   37    179.974
  30    9   13   38    179.974
   6   10   14   18    179.974
   6   10   14   35      0.026
   6   10   14   36      0.026
  27   10   14   18      0.026
  27   10   14   35    179.974
  27   10   14   36    179.974
  28   10   14   18      0.026
  28   10   14   35    179.974
  28   10   14   36    179.974
   7   11   15   43      0.026
   7   11   15   44    179.974
   7   11   15   45    179.974
  41   11   15   43    179.974
  41   11   15   44      0.026
  41   11   15   45      0.026
  42   11   15   43    179.974
  42   11   15   44      0.026
  42   11   15   45      0.026
   8   12   16   46      0.026
   8   12   16   47      0.026
   8   12   16   48    179.974
  39   12   16   46    179.974
  39   12   16   47    179.974
  39   12   16   48      0.026
  40   12   16   46    179.974
  40   12   16   47    179.974
  40   12   16   48      0.026
   9   13   17   49      0.026
   9   13   17   50    179.974
   9   13   17   51    179.974
  37   13   17   49    179.974
  37   13   17   50      0.026
  37   13   17   51      0.026
  38   13   17   49    179.974
  38   13   17   50      0.026
  38   13   17   51      0.026
  10   14   18   52      0.026
  10   14   18   53      0.026
  10   14   18   54    179.974
  35   14   18   52    179.974
  35   14   18   53    179.974
  35   14   18   54      0.026
  36   14   18   52    179.974
  36   14   18   53    179.974
  36   14   18   54      0.026