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tris(2-butoxyethyl) phosphate
tris(2-butoxyethyl) phosphate ID: AN-42105
CAS:78-51-3
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OCCOCCCC)(OCCOCCCC)OCCOCCCC	6540
FORMULA: C18H39O7P
MASS: 398.4718
EXACT MASS: 398.2433402
INTERATOMIC DISTANCES

              P   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    1.0000     1.4142     1.4142     0.0000 
   O   5    3.4641     2.6458     4.3589     4.0576     0.0000 
   O   6    3.4641     4.3589     2.6458     3.0880     6.9282     0.0000 
   O   7    3.4641     3.0880     4.0576     2.6458     4.8990     4.8990 
   O   8    1.0000     1.4142     1.4142     2.0000     3.0880     4.0576 
   C   9    5.1962     4.7754     5.7617     4.3590     6.2450     6.2450 
   C  10    5.1962     6.0828     4.3590     4.7754     8.6603     1.7321 
   C  11    5.1962     4.3590     6.0828     5.7617     1.7321     8.6603 
   C  12    4.3589     3.4641     5.2915     4.8439     1.0000     7.8102 
   C  13    4.3589     5.2915     3.4641     4.0664     7.8102     1.0000 
   C  14    4.3589     4.0664     4.8439     3.4641     5.8706     5.2474 
   C  15    6.0828     5.1962     7.0000     6.5724     2.6458     9.5394 
   C  16    6.0828     7.0000     5.1962     5.7275     9.5394     2.6458 
   C  17    6.0828     5.7275     6.5724     5.1962     7.2432     6.7480 
   C  18    1.7321     1.5060     2.3942     1.0001     3.8730     3.8730 
   C  19    1.7320     2.6457     1.0000     1.5059     5.1961     1.7321 
   C  20    1.7321     1.0001     2.6458     2.3942     1.7320     5.1962 
   C  21    2.6458     1.7321     3.6055     3.1196     1.0000     6.0828 
   C  22    2.6458     3.6055     1.7321     2.5036     6.0828     1.0000 
   C  23    2.6458     2.5036     3.1196     1.7321     4.7396     3.9416 
   C  24    6.9282     6.0828     7.8102     7.4785     3.4641    10.3923 
   C  25    6.9282     7.8102     6.0828     6.4863    10.3923     3.4641 
   C  26    6.9282     6.4863     7.4785     6.0828     7.7460     7.7460 
   H  27    4.8211     4.3154     5.4647     4.0507     5.6526     6.2075 
   H  28    5.6148     5.1097     6.2405     4.8282     6.3431     6.8423 
   H  29    4.8211     5.6637     4.0507     4.3154     8.2753     1.4156 
   H  30    5.6148     6.4607     4.8282     5.1097     9.0712     2.1829 
   H  31    4.8210     4.0507     5.6637     5.4647     1.4155     8.2753 
   H  32    5.6148     4.8282     6.4607     6.2405     2.1829     9.0712 
   H  33    4.8282     3.8918     5.7859     5.2298     1.5968     8.2506 
   H  34    4.0507     3.1022     5.0192     4.4329     1.0813     7.4597 
   H  35    4.8281     5.7857     3.8917     4.6119     8.2505     1.5967 
   H  36    4.0507     5.0192     3.1022     3.8942     7.4597     1.0812 
   H  37    4.8282     4.6120     5.2298     3.8918     6.4858     5.3438 
   H  38    4.0507     3.8942     4.4329     3.1022     5.9298     4.6533 
   H  39    6.5338     6.2385     6.9616     5.6148     7.8387     6.9236 
   H  40    5.7470     5.4820     6.1647     4.8211     7.1960     6.1866 
   H  41    6.5338     7.4737     5.6148     6.2385     9.9726     3.1512 
   H  42    5.7469     6.6941     4.8210     5.4819     9.1796     2.4059 
   H  43    6.5339     5.6148     7.4737     6.9616     3.1512     9.9726 
   H  44    5.7470     4.8212     6.6942     6.1647     2.4060     9.1797 
   H  45    1.4156     0.9207     2.2716     1.0813     3.2731     4.1587 
   H  46    2.1829     1.6768     2.9527     1.5968     3.6707     4.4784 
   H  47    1.4156     2.1996     1.0813     0.9207     4.8211     2.1829 
   H  48    2.1829     2.9967     1.5968     1.6768     5.6148     1.4156 
   H  49    1.4155     1.0812     2.1996     2.2715     2.1829     4.8210 
   H  50    2.1829     1.5968     2.9967     2.9526     1.4155     5.6148 
   H  51    3.1512     3.1019     3.4983     2.1829     5.3558     3.8956 
   H  52    2.4060     2.5055     2.7018     1.4156     4.9541     3.3218 
   H  53    3.1512     4.1346     2.1829     3.1019     6.5338     1.0812 
   H  54    2.4059     3.4019     1.4155     2.5054     5.7469     1.5968 
   H  55    3.1512     2.1829     4.1346     3.4983     1.0813     6.5339 
   H  56    2.4060     1.4157     3.4020     2.7018     1.5967     5.7470 
   H  57    6.6399     5.8449     7.4843     7.2551     3.1995    10.0966 
   H  58    7.4715     6.6486     8.3333     8.0514     4.0130    10.9336 
   H  59    7.2581     6.3723     8.1703     7.7452     3.8121    10.7158 
   H  60    6.6399     7.4843     5.8449     6.1270    10.0966     3.1995 
   H  61    7.4715     8.3333     6.6486     6.9873    10.9336     4.0130 
   H  62    7.2581     8.1703     6.3723     6.8827    10.7158     3.8121 
   H  63    6.6399     6.1270     7.2551     5.8449     7.2366     7.7336 
   H  64    7.4715     6.9873     8.0514     6.6486     8.1041     8.3649 
   H  65    7.2581     6.8827     7.7452     6.3723     8.2704     7.8077 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.3589     0.0000 
   C   9    1.7321     6.0828     0.0000 
   C  10    6.2450     5.7617     7.3485     0.0000 
   C  11    6.2450     4.7754     7.3485    10.3924     0.0000 
   C  12    5.2474     4.0664     6.3878     9.5394     1.0001     0.0000 
   C  13    5.8706     4.8439     7.1552     1.0001     9.5394     8.7177 
   C  14    1.0000     5.2915     1.0001     6.3878     7.1552     6.1644 
   C  15    6.7480     5.7275     7.6684    11.2695     1.0000     1.7321 
   C  16    7.2432     6.5724     8.3185     1.0000    11.2695    10.4403 
   C  17    2.6458     7.0000     1.0000     7.6684     8.3185     7.3667 
   C  18    1.7320     2.6458     3.4641     5.4773     5.4773     4.5020 
   C  19    3.8730     2.3941     5.4773     3.4642     6.9282     6.0827 
   C  20    3.8730     1.5060     5.4773     6.9283     3.4641     2.6457 
   C  21    3.9416     2.5036     5.3670     7.8103     2.6458     1.7320 
   C  22    4.7396     3.1196     6.2607     2.6458     7.8103     7.0000 
   C  23    1.0000     3.6055     2.6458     5.3670     6.2607     5.2661 
   C  24    7.7460     6.4863     8.6603    12.1244     1.7320     2.6458 
   C  25    7.7460     7.4785     8.6603     1.7320    12.1244    11.2694 
   C  26    3.4641     7.8102     1.7320     8.6603     8.6603     7.7506 
   H  27    1.4156     5.6637     0.6201     7.4283     6.7310     5.7733 
   H  28    2.1829     6.4607     0.6200     7.9664     7.3205     6.3889 
   H  29    5.6526     5.4647     6.7310     0.6201    10.0051     9.1277 
   H  30    6.3431     6.2405     7.3205     0.6200    10.8013     9.9248 
   H  31    6.2075     4.3154     7.4282    10.0051     0.6200     1.0812 
   H  32    6.8423     5.1097     7.9663    10.8013     0.6199     1.5968 
   H  33    5.3438     4.6121     6.3387     9.9727     1.0813     0.6201 
   H  34    4.6533     3.8942     5.7685     9.1797     1.5968     0.6200 
   H  35    6.4857     5.2297     7.7745     1.0812     9.9726     9.1780 
   H  36    5.9298     4.4329     7.3171     1.5968     9.1797     8.3923 
   H  37    1.5968     5.7858     1.0812     6.3388     7.7745     6.7842 
   H  38    1.0812     5.0192     1.5968     5.7686     7.3171     6.3181 
   H  39    3.1512     7.4737     1.5967     7.7175     8.9344     7.9795 
   H  40    2.4060     6.6942     1.0812     7.0638     8.3762     7.4032 
   H  41    7.8387     6.9616     8.9344     1.5967    11.6976    10.8911 
   H  42    7.1959     6.1646     8.3761     1.0812    10.9035    10.1019 
   H  43    6.9236     6.2385     7.7175    11.6976     1.5967     2.1829 
   H  44    6.1865     5.4821     7.0637    10.9036     1.0813     1.4157 
   H  45    2.1829     2.1996     3.8918     5.8259     4.9059     3.9442 
   H  46    1.4156     2.9967     3.1022     6.0582     5.1797     4.1858 
   H  47    3.2731     2.2716     4.9059     3.8918     6.5470     5.6637 
   H  48    3.6707     2.9527     5.1797     3.1022     7.3422     6.4607 
   H  49    4.1586     0.9207     5.8258     6.5469     3.8918     3.1512 
   H  50    4.4783     1.6768     6.0581     7.3422     3.1022     2.4059 
   H  51    1.0812     4.1346     2.4060     5.1768     6.8602     5.8631 
   H  52    1.5967     3.4019     3.1512     4.7600     6.5514     5.5706 
   H  53    5.3558     3.4983     6.8602     2.4060     8.2506     7.4737 
   H  54    4.9540     2.7017     6.5514     3.1513     7.4597     6.6941 
   H  55    3.8955     3.1020     5.1767     8.2506     2.4060     1.4156 
   H  56    3.3217     2.5056     4.7599     7.4598     3.1512     2.1828 
   H  57    7.7336     6.1270     8.7561    11.8266     1.5200     2.5121 
   H  58    8.3649     6.9873     9.2761    12.6651     2.2900     3.2380 
   H  59    7.8077     6.8827     8.6082    12.4460     2.1114     2.9083 
   H  60    7.2366     7.2551     8.0938     1.5200    11.8266    10.9484 
   H  61    8.1041     8.0514     8.9220     2.2900    12.6651    11.7967 
   H  62    8.2704     7.7452     9.2336     2.1114    12.4460    11.6147 
   H  63    3.1995     7.4843     1.5200     8.7561     8.0938     7.1987 
   H  64    4.0130     8.3333     2.2900     9.2761     8.9220     8.0420 
   H  65    3.8121     8.1703     2.1114     8.6082     9.2336     8.3121 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.1644     0.0000 
   C  15   10.4403     7.5982     0.0000 
   C  16    1.7321     7.3667    12.1656     0.0000 
   C  17    7.5982     1.7321     8.6024     8.6024     0.0000 
   C  18    4.8716     2.6457     6.1861     6.4601     4.3589     0.0000 
   C  19    2.6458     4.5020     7.8102     4.3590     6.1861     2.4495 
   C  20    6.0828     4.8716     4.3589     7.8103     6.4601     2.4496 
   C  21    7.0000     4.9262     3.4641     8.7178     6.3668     2.8754 
   C  22    1.7320     5.2661     8.7178     3.4641     6.8894     3.4253 
   C  23    4.9262     1.7320     6.8894     6.3668     3.4641     1.0000 
   C  24   11.2694     8.5981     1.0000    13.0000     9.5879     7.1414 
   C  25    2.6458     7.7506    13.0000     1.0000     8.8358     7.1414 
   C  26    8.5981     2.6458     8.8358     9.5879     1.0000     5.1961 
   H  27    7.1522     1.0813     7.0488     8.4142     1.5968     3.1021 
   H  28    7.7611     1.5968     7.5613     8.9376     1.0813     3.8917 
   H  29    1.0813     5.7733    10.8598     1.5968     7.0488     4.9596 
   H  30    1.5968     6.3889    11.6569     1.0813     7.5613     5.7342 
   H  31    9.1277     7.1521     1.5968    10.8598     8.4142     5.2809 
   H  32    9.9248     7.7610     1.0812    11.6569     8.9375     6.0143 
   H  33    9.1781     6.2126     1.4156    10.8912     7.2951     4.7889 
   H  34    8.3923     5.5584     2.1829    10.1021     6.7468     4.0038 
   H  35    0.6199     6.7841    10.8911     1.4156     8.2099     5.4486 
   H  36    0.6199     6.3181    10.1020     2.1829     7.8292     4.7734 
   H  37    6.2126     0.6200     8.2099     7.2952     1.4155     3.1512 
   H  38    5.5585     0.6199     7.8292     6.7468     2.1829     2.4059 
   H  39    7.7271     2.1829     9.2223     8.6216     0.6199     4.8281 
   H  40    7.0177     1.4156     8.7284     7.9920     0.6199     4.0507 
   H  41    2.1829     7.9795    12.6095     0.6199     9.2223     7.0049 
   H  42    1.4155     7.4031    11.8182     0.6200     8.7283     6.2773 
   H  43   10.8911     7.7271     0.6200    12.6095     8.6215     6.5049 
   H  44   10.1021     7.0177     0.6200    11.8183     7.9919     5.7141 
   H  45    5.1430     3.1512     5.6490     6.7895     4.8282     0.6201 
   H  46    5.4781     2.4059     5.8203     7.0466     4.0507     0.6200 
   H  47    3.1512     3.9442     7.3957     4.8282     5.6490     1.8326 
   H  48    2.4059     4.1858     8.1928     4.0507     5.8203     2.4738 
   H  49    5.6637     5.1429     4.8282     7.3957     6.7894     2.5786 
   H  50    6.4607     5.4780     4.0507     8.1928     7.0465     3.0676 
   H  51    4.8460     1.4155     7.4668     6.1731     3.1022     1.5967 
   H  52    4.3064     2.1828     7.2394     5.7592     3.8917     1.0812 
   H  53    1.4155     5.8631     9.1781     3.1022     7.4668     4.0382 
   H  54    2.1829     5.5706     8.3923     3.8918     7.2394     3.4879 
   H  55    7.4737     4.8459     3.1022     9.1781     6.1730     3.0908 
   H  56    6.6942     4.3063     3.8917     8.3924     5.7591     2.3263 
   H  57   10.9484     8.6230     1.1766    12.6805     9.7065     6.9964 
   H  58   11.7967     9.2181     1.6199    13.5286    10.2004     7.7394 
   H  59   11.6147     8.6179     1.1766    13.3408     9.5083     7.3362 
   H  60    2.5121     7.1987    12.6805     1.1766     8.2439     6.7253 
   H  61    3.2380     8.0420    13.5286     1.6199     9.0333     7.5993 
   H  62    2.9083     8.3121    13.3408     1.1766     9.4314     7.5855 
   H  63    8.6230     2.5121     8.2439     9.7065     1.1766     4.9155 
   H  64    9.2181     3.2380     9.0333    10.2004     1.6199     5.7414 
   H  65    8.6179     2.9083     9.4314     9.5083     1.1766     5.5322 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.4641     0.0000 
   C  21    4.3589     1.0000     0.0000 
   C  22    1.0001     4.3590     5.2915     0.0000 
   C  23    2.8754     3.4253     3.7417     3.7417     0.0000 
   C  24    8.6602     5.1961     4.3589     9.5394     7.8695     0.0000 
   C  25    5.1962     8.6603     9.5394     4.3589     6.9334    13.8564 
   C  26    7.1414     7.1414     6.9334     7.8695     4.3589     9.7980 
   H  27    5.2809     4.9596     4.7934     6.1244     2.4059     8.0412 
   H  28    6.0143     5.7342     5.5194     6.8256     3.1512     8.5408 
   H  29    3.1022     6.5470     7.3957     2.4059     4.7934    11.7354 
   H  30    3.8918     7.3422     8.1928     3.1512     5.5194    12.5319 
   H  31    6.5468     3.1021     2.4059     7.3957     6.1244     2.1829 
   H  32    7.3421     3.8917     3.1512     8.1928     6.8256     1.4155 
   H  33    6.5339     3.1512     2.1829     7.4738     5.4748     2.4059 
   H  34    5.7469     2.4059     1.4156     6.6942     4.7195     3.1512 
   H  35    3.1512     6.5338     7.4737     2.1828     5.5360    11.6975 
   H  36    2.4060     5.7470     6.6942     1.4155     4.9540    10.9035 
   H  37    4.7889     5.4487     5.5361     5.4749     2.1829     9.2098 
   H  38    4.0038     4.7734     4.9540     4.7195     1.4155     8.8270 
   H  39    6.5049     7.0049     6.9496     7.1475     3.8917    10.2078 
   H  40    5.7141     6.2774     6.2793     6.3739     3.1022     9.7230 
   H  41    4.8282     8.2506     9.1781     3.8917     6.9496    13.4243 
   H  42    4.0507     7.4597     8.3923     3.1021     6.2793    12.6295 
   H  43    8.2505     4.8281     3.8917     9.1781     7.1474     1.0813 
   H  44    7.4597     4.0507     3.1022     8.3924     6.3738     1.5967 
   H  45    2.5786     1.8326     2.2808     3.5785     1.5968     6.5895 
   H  46    3.0676     2.4738     2.6770     4.0452     1.0813     6.7958 
   H  47    0.6200     3.1022     3.9317     1.5968     2.2808     8.2753 
   H  48    0.6201     3.8918     4.7288     1.0813     2.6770     9.0712 
   H  49    3.1021     0.6200     1.5968     3.9317     3.5784     5.6148 
   H  50    3.8917     0.6199     1.0812     4.7288     4.0452     4.8210 
   H  51    3.0908     4.0382     4.3588     3.8550     0.6199     8.4521 
   H  52    2.3263     3.4880     3.9566     3.1500     0.6199     8.2035 
   H  53    1.5968     4.8282     5.7858     0.6199     4.3588     9.9726 
   H  54    1.0812     4.0507     5.0192     0.6200     3.9566     9.1796 
   H  55    4.8281     1.5967     0.6200     5.7859     3.8550     4.0507 
   H  56    4.0507     1.0813     0.6200     5.0193     3.1500     4.8281 
   H  57    8.3674     4.9155     4.1517     9.2164     7.7780     0.6200 
   H  58    9.2023     5.7414     4.9339    10.0650     8.4794     0.6200 
   H  59    8.9863     5.5322     4.6402     9.8908     8.0080     0.6200 
   H  60    4.9156     8.3675     9.2164     4.1517     6.4561    13.5570 
   H  61    5.7415     9.2024    10.0650     4.9339     7.3313    14.3966 
   H  62    5.5323     8.9864     9.8908     4.6402     7.4318    14.1766 
   H  63    6.9963     6.7253     6.4561     7.7780     4.1517     9.2005 
   H  64    7.7393     7.5993     7.3313     8.4794     4.9339     9.9764 
   H  65    7.3362     7.5855     7.4318     8.0080     4.6402    10.3980 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    9.7980     0.0000 
   H  27    8.8218     2.1829     0.0000 
   H  28    9.2794     1.4156     0.7971     0.0000 
   H  29    2.1829     8.0412     6.8180     7.3493     0.0000 
   H  30    1.4156     8.5408     7.4516     7.9406     0.7971     0.0000 
   H  31   11.7354     8.8217     6.8179     7.4515     9.6421    10.4356 
   H  32   12.5319     9.2794     7.3492     7.9405    10.4356    11.2296 
   H  33   11.6976     7.6027     5.7189     6.2798     9.5394    10.3355 
   H  34   10.9035     7.1343     5.1537     5.7697     8.7435     9.5394 
   H  35    2.4060     9.2097     7.7717     8.3808     1.4515     1.6889 
   H  36    3.1512     8.8270     7.2622     7.9106     1.6888     2.2064 
   H  37    7.6028     2.4059     1.4515     1.6888     5.7190     6.2798 
   H  38    7.1344     3.1512     1.6888     2.2064     5.1537     5.7698 
   H  39    8.7854     1.0812     2.2064     1.6888     7.1022     7.5612 
   H  40    8.2170     1.5967     1.6889     1.4515     6.4448     6.9473 
   H  41    1.0812    10.2078     9.0236     9.5532     2.2064     1.6888 
   H  42    1.5968     9.7229     8.4264     8.9912     1.6888     1.4515 
   H  43   13.4244     8.7853     7.1022     7.5611    11.2694    12.0658 
   H  44   12.6296     8.2169     6.4448     6.9472    10.4732    11.2695 
   H  45    7.5223     5.6148     3.4641     4.2612     5.3420     6.1301 
   H  46    7.7037     4.8211     2.6670     3.4641     5.5264     6.2914 
   H  47    5.6148     6.5895     4.6857     5.4297     3.4641     4.2612 
   H  48    4.8211     6.7958     5.0472     5.7446     2.6670     3.4641 
   H  49    8.2753     7.5222     5.3419     6.1300     6.2042     6.9930 
   H  50    9.0712     7.7036     5.5263     6.2913     6.9930     7.7835 
   H  51    6.6649     4.0507     2.3121     2.9753     4.5795     5.2632 
   H  52    6.3467     4.8281     2.9752     3.6917     4.1937     4.9312 
   H  53    4.0507     8.4521     6.7360     7.4305     2.3121     2.9753 
   H  54    4.8282     8.2035     6.3620     7.0931     2.9753     3.6918 
   H  55    9.9726     6.6648     4.5794     5.2631     7.8102     8.6058 
   H  56    9.1797     6.3466     4.1936     4.9311     7.0150     7.8103 
   H  57   13.5570     9.9764     8.1361     8.6796    11.4606    12.2547 
   H  58   14.3966    10.3980     8.6573     9.1502    12.2878    13.0834 
   H  59   14.1766     9.6561     7.9934     8.4452    12.0360    12.8330 
   H  60    0.6200     9.2005     8.2745     8.7118     1.8217     1.0254 
   H  61    0.6200     9.9764     9.1205     9.5380     2.6726     1.8777 
   H  62    0.6200    10.3980     9.3782     9.8534     2.6421     1.9300 
   H  63    9.9764     0.6200     1.8217     1.0254     8.1361     8.6796 
   H  64   10.3980     0.6200     2.6726     1.8777     8.6573     9.1502 
   H  65    9.6561     0.6200     2.6421     1.9300     7.9934     8.4452 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.4515     1.6888     0.0000 
   H  34    1.6888     2.2064     0.7971     0.0000 
   H  35    9.5393    10.3354     9.6562     8.8770     0.0000 
   H  36    8.7435     9.5394     8.8771     8.1014     0.7970     0.0000 
   H  37    7.7717     8.3808     6.8280     6.1777     6.8280     6.4244 
   H  38    7.2622     7.9106     6.4244     5.7285     6.1777     5.7285 
   H  39    9.0235     9.5531     7.9135     7.3598     8.3294     8.0019 
   H  40    8.4264     8.9912     7.3834     6.7866     7.6264     7.2673 
   H  41   11.2694    12.0658    11.3580    10.5736     1.7321     2.5291 
   H  42   10.4731    11.2694    10.5736     9.7913     0.9350     1.7320 
   H  43    2.2064     1.6888     1.7320     2.5291    11.3579    10.5736 
   H  44    1.6889     1.4515     0.9350     1.7321    10.5736     9.7914 
   H  45    4.6856     5.4297     4.2688     3.4751     5.6926     4.9746 
   H  46    5.0471     5.7446     4.4079     3.6447     6.0598     5.3909 
   H  47    6.2042     6.9930     6.0828     5.2888     3.6917     2.9753 
   H  48    6.9930     7.7835     6.8775     6.0828     2.9752     2.3121 
   H  49    3.4641     4.2612     3.6918     2.9753     6.0827     5.2888 
   H  50    2.6670     3.4641     2.9753     2.3121     6.8774     6.0828 
   H  51    6.7360     7.4304     6.0513     5.3067     5.4647     4.9513 
   H  52    6.3620     7.0931     5.8336     5.0570     4.9161     4.3381 
   H  53    7.8102     8.6058     7.9676     7.1974     1.7320     0.9350 
   H  54    7.0149     7.8102     7.1974     6.4337     2.5291     1.7321 
   H  55    2.3121     2.9753     1.7321     0.9350     7.9675     7.1974 
   H  56    2.9752     3.6917     2.5291     1.7320     7.1974     6.4338 
   H  57    1.8217     1.0254     2.4199     3.0828    11.3553    10.5589 
   H  58    2.6726     1.8777     3.0231     3.7599    12.2118    11.4161 
   H  59    2.6420     1.9300     2.5475     3.3355    12.0619    11.2716 
   H  60   11.4606    12.2547    11.3554    10.5589     2.4199     3.0828 
   H  61   12.2878    13.0834    12.2119    11.4161     3.0231     3.7599 
   H  62   12.0360    12.8330    12.0620    11.2717     2.5475     3.3355 
   H  63    8.2744     8.7117     7.0297     6.5856     9.2402     8.8104 
   H  64    9.1204     9.5379     7.8515     7.4322     9.8296     9.4459 
   H  65    9.3781     9.8533     8.1826     7.6938     9.2209     8.8870 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    1.7320     2.5291     0.0000 
   H  40    0.9350     1.7321     0.7970     0.0000 
   H  41    7.9136     7.3599     9.2402     8.6119     0.0000 
   H  42    7.3834     6.7866     8.7905     8.1274     0.7971     0.0000 
   H  43    8.3294     8.0019     9.2402     8.7905    13.0677    12.2801 
   H  44    7.6264     7.2672     8.6118     8.1274    12.2802    11.4939 
   H  45    3.6918     2.9753     5.3283     4.5665     7.3098     6.5583 
   H  46    2.9753     2.3121     4.5664     3.8190     7.5992     6.8794 
   H  47    4.2688     3.4752     5.9964     5.2011     5.3283     4.5664 
   H  48    4.4079     3.6447     6.0962     5.3158     4.5664     3.8189 
   H  49    5.6926     4.9745     7.3097     6.5583     7.8102     7.0149 
   H  50    6.0598     5.3909     7.5991     6.8794     8.6058     7.8102 
   H  51    1.7321     0.9350     3.4641     2.6671     6.7725     6.1446 
   H  52    2.5291     1.7320     4.2611     3.4641     6.3381     5.6623 
   H  53    6.0513     5.3067     7.7055     6.9396     3.4641     2.6670 
   H  54    5.8336     5.0570     7.5358     6.7506     4.2612     3.4641 
   H  55    5.4647     4.9512     6.7724     6.1446     9.6562     8.8770 
   H  56    4.9161     4.3381     6.3380     5.6623     8.8771     8.1014 
   H  57    9.2402     8.8104    10.3258     9.8032    13.0862    12.2896 
   H  58    9.8297     9.4459    10.8202    10.3401    13.9417    13.1455 
   H  59    9.2210     8.8870    10.1265     9.6819    13.7821    12.9901 
   H  60    7.0298     6.5857     8.1816     7.6244     1.5200     1.7880 
   H  61    7.8516     7.4323     8.9417     8.4134     1.6309     2.2128 
   H  62    8.1826     7.6939     9.3912     8.8134     0.8924     1.6344 
   H  63    2.4199     3.0828     1.5200     1.7879    10.3258     9.8031 
   H  64    3.0231     3.7599     1.6309     2.2127    10.8202    10.3401 
   H  65    2.5474     3.3355     0.8924     1.6343    10.1265     9.6818 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7970     0.0000 
   H  45    5.9964     5.2011     0.0000 
   H  46    6.0962     5.3158     0.7971     0.0000 
   H  47    7.8102     7.0150     2.0019     2.4519     0.0000 
   H  48    8.6058     7.8103     2.7434     3.0871     0.7971     0.0000 
   H  49    5.3283     4.5665     2.0018     2.7433     2.8311     3.5920 
   H  50    4.5664     3.8190     2.4518     3.0870     3.5920     4.3658 
   H  51    7.7055     6.9396     2.2064     1.6888     2.5470     2.7738 
   H  52    7.5358     6.7506     1.6889     1.4515     1.7615     2.0760 
   H  53    9.6562     8.8771     4.1690     4.6579     2.2064     1.6888 
   H  54    8.8770     8.1014     3.5329     4.0984     1.6888     1.4515 
   H  55    3.4641     2.6671     2.5470     2.7738     4.3589     5.1515 
   H  56    4.2611     3.4641     1.7615     2.0760     3.5683     4.3590 
   H  57    1.5201     1.7880     6.4216     6.6973     8.0158     8.8071 
   H  58    1.6310     2.2128     7.1807     7.4039     8.8335     9.6278 
   H  59    0.8924     1.6343     6.8100     6.9484     8.5719     9.3690 
   H  60   13.0862    12.2897     7.1378     7.2700     5.2851     4.4880 
   H  61   13.9417    13.1456     8.0058     8.1462     6.1338     5.3371 
   H  62   13.7821    12.9902     7.9367     8.1614     5.9908     5.2069 
   H  63    8.1815     7.6243     5.2851     4.4880     6.4216     6.6973 
   H  64    8.9416     8.4133     6.1338     5.3371     7.1807     7.4039 
   H  65    9.3912     8.8133     5.9908     5.2069     6.8100     6.9484 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    4.1689     4.6578     0.0000 
   H  52    3.5329     4.0984     0.7970     0.0000 
   H  53    4.3589     5.1515     4.4565     3.7636     0.0000 
   H  54    3.5682     4.3589     4.1560     3.4025     0.7971     0.0000 
   H  55    2.2064     1.6888     4.4564     4.1560     6.3024     5.5499 
   H  56    1.6889     1.4515     3.7636     3.4025     5.5500     4.8119 
   H  57    5.2851     4.4880     8.3750     8.0712     9.6248     8.8286 
   H  58    6.1338     5.3370     9.0646     8.8052    10.4828     9.6874 
   H  59    5.9908     5.2069     8.5735     8.3797    10.3459     9.5580 
   H  60    8.0158     8.8071     6.1561     5.8831     3.9245     4.6702 
   H  61    8.8335     9.6277     7.0243     6.7597     4.6496     5.4201 
   H  62    8.5719     9.3690     7.1913     6.8350     4.2642     5.0577 
   H  63    7.1377     7.2699     3.9245     4.6701     8.3750     8.0711 
   H  64    8.0057     8.1461     4.6496     5.4200     9.0646     8.8052 
   H  65    7.9366     8.1613     4.2642     5.0576     8.5735     8.3797 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7970     0.0000 
   H  57    3.9245     4.6701     0.0000 
   H  58    4.6496     5.4200     0.8768     0.0000 
   H  59    4.2642     5.0576     1.2399     0.8768     0.0000 
   H  60    9.6248     8.8287    13.2799    14.1087    13.8564     0.0000 
   H  61   10.4828     9.6876    14.1087    14.9431    14.7051     0.8768 
   H  62   10.3459     9.5581    13.8564    14.7051    14.5162     1.2399 
   H  63    6.1560     5.8831     9.3903     9.7980     9.0493     9.3903 
   H  64    7.0242     6.7596    10.1895    10.5663     9.7980     9.7980 
   H  65    7.1912     6.8349    10.5663    11.0003    10.2645     9.0493 

              H  61      H  62      H  63      H  64      H  65
              -------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63   10.1895    10.5663     0.0000 
   H  64   10.5663    11.0003     0.8768     0.0000 
   H  65    9.7980    10.2645     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   P   1    0.4776804235
   O   2   -0.2842400839
   O   3   -0.2842400839
   O   4   -0.2842400839
   O   5   -0.3774850179
   O   6   -0.3774850179
   O   7   -0.3774850179
   O   8   -0.2271236556
   C   9   -0.0297104800
   C  10   -0.0297104800
   C  11   -0.0297104800
   C  12    0.0477510657
   C  13    0.0477510657
   C  14    0.0477510657
   C  15   -0.0538325643
   C  16   -0.0538325643
   C  17   -0.0538325643
   C  18    0.0824127434
   C  19    0.0824127434
   C  20    0.0824127434
   C  21    0.0715699791
   C  22    0.0715699791
   C  23    0.0715699791
   C  24   -0.0652053155
   C  25   -0.0652053155
   C  26   -0.0652053155
   H  27    0.0287228286
   H  28    0.0287228286
   H  29    0.0287228286
   H  30    0.0287228286
   H  31    0.0287228286
   H  32    0.0287228286
   H  33    0.0559646125
   H  34    0.0559646125
   H  35    0.0559646125
   H  36    0.0559646125
   H  37    0.0559646125
   H  38    0.0559646125
   H  39    0.0263349653
   H  40    0.0263349653
   H  41    0.0263349653
   H  42    0.0263349653
   H  43    0.0263349653
   H  44    0.0263349653
   H  45    0.0588474310
   H  46    0.0588474310
   H  47    0.0588474310
   H  48    0.0588474310
   H  49    0.0588474310
   H  50    0.0588474310
   H  51    0.0582729351
   H  52    0.0582729351
   H  53    0.0582729351
   H  54    0.0582729351
   H  55    0.0582729351
   H  56    0.0582729351
   H  57    0.0229784021
   H  58    0.0229784021
   H  59    0.0229784021
   H  60    0.0229784021
   H  61    0.0229784021
   H  62    0.0229784021
   H  63    0.0229784021
   H  64    0.0229784021
   H  65    0.0229784021


BOND ANGLES
   2    1    3   O3    P   O3    179.974
   2    1    4   O3    P   O3     90.000
   2    1    8   O3    P   O2     90.000
   3    1    4   O3    P   O3     90.000
   3    1    8   O3    P   O2     90.000
   4    1    8   O3    P   O2    179.974
   1    2   20    P   O3   C3    120.001
   1    3   19    P   O3   C3    119.999
   1    4   18    P   O3   C3    120.001
  12    5   21   C3   O3   C3    119.999
  13    6   22   C3   O3   C3    119.999
  14    7   23   C3   O3   C3    119.999
  14    9   17   C3   C3   C3    120.001
  14    9   27   C3   C3   HC     79.996
  14    9   28   C3   C3   HC    159.993
  17    9   27   C3   C3   HC    160.003
  17    9   28   C3   C3   HC     80.006
  27    9   28   HC   C3   HC     79.997
  13   10   16   C3   C3   C3    120.001
  13   10   29   C3   C3   HC     79.996
  13   10   30   C3   C3   HC    159.993
  16   10   29   C3   C3   HC    160.003
  16   10   30   C3   C3   HC     80.006
  29   10   30   HC   C3   HC     79.997
  12   11   15   C3   C3   C3    120.001
  12   11   31   C3   C3   HC     79.990
  12   11   32   C3   C3   HC    159.999
  15   11   31   C3   C3   HC    160.009
  15   11   32   C3   C3   HC     80.000
  31   11   32   HC   C3   HC     80.009
   5   12   11   O3   C3   C3    120.001
   5   12   33   O3   C3   HC    160.003
   5   12   34   O3   C3   HC     80.006
  11   12   33   C3   C3   HC     79.996
  11   12   34   C3   C3   HC    159.993
  33   12   34   HC   C3   HC     79.997
   6   13   10   O3   C3   C3    120.001
   6   13   35   O3   C3   HC    160.002
   6   13   36   O3   C3   HC     80.000
  10   13   35   C3   C3   HC     79.997
  10   13   36   C3   C3   HC    159.999
  35   13   36   HC   C3   HC     80.002
   7   14    9   O3   C3   C3    120.001
   7   14   37   O3   C3   HC    160.009
   7   14   38   O3   C3   HC     80.000
   9   14   37   C3   C3   HC     79.990
   9   14   38   C3   C3   HC    159.999
  37   14   38   HC   C3   HC     80.009
  11   15   24   C3   C3   C3    119.999
  11   15   43   C3   C3   HC    159.996
  11   15   44   C3   C3   HC     80.006
  24   15   43   C3   C3   HC     80.006
  24   15   44   C3   C3   HC    159.996
  43   15   44   HC   C3   HC     79.990
  10   16   25   C3   C3   C3    119.999
  10   16   41   C3   C3   HC    160.002
  10   16   42   C3   C3   HC     79.993
  25   16   41   C3   C3   HC     80.000
  25   16   42   C3   C3   HC    160.009
  41   16   42   HC   C3   HC     80.009
   9   17   26   C3   C3   C3    119.999
   9   17   39   C3   C3   HC    160.002
   9   17   40   C3   C3   HC     80.000
  26   17   39   C3   C3   HC     80.000
  26   17   40   C3   C3   HC    160.002
  39   17   40   HC   C3   HC     80.002
   4   18   23   O3   C3   C3    120.001
   4   18   45   O3   C3   HC     79.996
   4   18   46   O3   C3   HC    159.993
  23   18   45   C3   C3   HC    160.003
  23   18   46   C3   C3   HC     80.006
  45   18   46   HC   C3   HC     79.997
   3   19   22   O3   C3   C3    120.001
   3   19   47   O3   C3   HC     80.006
   3   19   48   O3   C3   HC    160.003
  22   19   47   C3   C3   HC    159.993
  22   19   48   C3   C3   HC     79.996
  47   19   48   HC   C3   HC     79.997
   2   20   21   O3   C3   C3    120.001
   2   20   49   O3   C3   HC     79.990
   2   20   50   O3   C3   HC    159.999
  21   20   49   C3   C3   HC    160.009
  21   20   50   C3   C3   HC     80.000
  49   20   50   HC   C3   HC     80.009
   5   21   20   O3   C3   C3    119.999
   5   21   55   O3   C3   HC     80.006
   5   21   56   O3   C3   HC    159.996
  20   21   55   C3   C3   HC    159.996
  20   21   56   C3   C3   HC     80.006
  55   21   56   HC   C3   HC     79.990
   6   22   19   O3   C3   C3    120.001
   6   22   53   O3   C3   HC     80.000
   6   22   54   O3   C3   HC    160.009
  19   22   53   C3   C3   HC    159.999
  19   22   54   C3   C3   HC     79.990
  53   22   54   HC   C3   HC     80.009
   7   23   18   O3   C3   C3    119.999
   7   23   51   O3   C3   HC     80.000
   7   23   52   O3   C3   HC    160.002
  18   23   51   C3   C3   HC    160.002
  18   23   52   C3   C3   HC     80.000
  51   23   52   HC   C3   HC     80.002
  15   24   57   C3   C3   HC     89.999
  15   24   58   C3   C3   HC    179.974
  15   24   59   C3   C3   HC     90.001
  57   24   58   HC   C3   HC     90.000
  57   24   59   HC   C3   HC    179.974
  58   24   59   HC   C3   HC     90.000
  16   25   60   C3   C3   HC     89.999
  16   25   61   C3   C3   HC    179.974
  16   25   62   C3   C3   HC     90.001
  60   25   61   HC   C3   HC     90.000
  60   25   62   HC   C3   HC    179.974
  61   25   62   HC   C3   HC     90.000
  17   26   63   C3   C3   HC     89.999
  17   26   64   C3   C3   HC    179.974
  17   26   65   C3   C3   HC     90.001
  63   26   64   HC   C3   HC     90.000
  63   26   65   HC   C3   HC    179.974
  64   26   65   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2   20    180.000
   4    1    2   20    179.974
   8    1    2   20      0.026
   2    1    3   19    180.000
   4    1    3   19      0.026
   8    1    3   19    179.974
   2    1    4   18      0.026
   3    1    4   18    179.974
   8    1    4   18    180.000
   1    2   20   21    179.974
   1    2   20   49      0.026
   1    2   20   50      0.026
   1    3   19   22    179.974
   1    3   19   47      0.026
   1    3   19   48      0.026
   1    4   18   23    179.974
   1    4   18   45      0.026
   1    4   18   46      0.026
  21    5   12   11    179.974
  21    5   12   33      0.026
  21    5   12   34      0.026
  12    5   21   20    179.974
  12    5   21   55      0.026
  12    5   21   56      0.026
  22    6   13   10    179.974
  22    6   13   35      0.026
  22    6   13   36      0.026
  13    6   22   19    179.974
  13    6   22   53      0.026
  13    6   22   54      0.026
  23    7   14    9    179.974
  23    7   14   37      0.026
  23    7   14   38      0.026
  14    7   23   18    179.974
  14    7   23   51      0.026
  14    7   23   52      0.026
  17    9   14    7    179.974
  17    9   14   37      0.026
  17    9   14   38      0.026
  27    9   14    7      0.026
  27    9   14   37    179.974
  27    9   14   38    179.974
  28    9   14    7      0.026
  28    9   14   37    179.974
  28    9   14   38    179.974
  14    9   17   26    179.974
  14    9   17   39      0.026
  14    9   17   40      0.026
  27    9   17   26      0.026
  27    9   17   39    179.974
  27    9   17   40    179.974
  28    9   17   26      0.026
  28    9   17   39    179.974
  28    9   17   40    179.974
  16   10   13    6    179.974
  16   10   13   35      0.026
  16   10   13   36      0.026
  29   10   13    6      0.026
  29   10   13   35    179.974
  29   10   13   36    179.974
  30   10   13    6      0.026
  30   10   13   35    179.974
  30   10   13   36    179.974
  13   10   16   25    179.974
  13   10   16   41      0.026
  13   10   16   42      0.026
  29   10   16   25      0.026
  29   10   16   41    179.974
  29   10   16   42    179.974
  30   10   16   25      0.026
  30   10   16   41    179.974
  30   10   16   42    179.974
  15   11   12    5    179.974
  15   11   12   33      0.026
  15   11   12   34      0.026
  31   11   12    5      0.026
  31   11   12   33    179.974
  31   11   12   34    179.974
  32   11   12    5      0.026
  32   11   12   33    179.974
  32   11   12   34    179.974
  12   11   15   24    179.974
  12   11   15   43      0.026
  12   11   15   44      0.026
  31   11   15   24      0.026
  31   11   15   43    179.974
  31   11   15   44    179.974
  32   11   15   24      0.026
  32   11   15   43    179.974
  32   11   15   44    179.974
  11   15   24   57      0.026
  11   15   24   58      0.026
  11   15   24   59    179.974
  43   15   24   57    179.974
  43   15   24   58    179.974
  43   15   24   59      0.026
  44   15   24   57    179.974
  44   15   24   58    179.974
  44   15   24   59      0.026
  10   16   25   60      0.026
  10   16   25   61      0.026
  10   16   25   62    179.974
  41   16   25   60    179.974
  41   16   25   61    179.974
  41   16   25   62      0.026
  42   16   25   60    179.974
  42   16   25   61    179.974
  42   16   25   62      0.026
   9   17   26   63      0.026
   9   17   26   64      0.026
   9   17   26   65    179.974
  39   17   26   63    179.974
  39   17   26   64    179.974
  39   17   26   65      0.026
  40   17   26   63    179.974
  40   17   26   64    179.974
  40   17   26   65      0.026
   4   18   23    7    179.974
   4   18   23   51      0.026
   4   18   23   52      0.026
  45   18   23    7      0.026
  45   18   23   51    179.974
  45   18   23   52    179.974
  46   18   23    7      0.026
  46   18   23   51    179.974
  46   18   23   52    179.974
   3   19   22    6    179.974
   3   19   22   53      0.026
   3   19   22   54      0.026
  47   19   22    6      0.026
  47   19   22   53    179.974
  47   19   22   54    179.974
  48   19   22    6      0.026
  48   19   22   53    179.974
  48   19   22   54    179.974
   2   20   21    5    179.974
   2   20   21   55      0.026
   2   20   21   56      0.026
  49   20   21    5      0.026
  49   20   21   55    179.974
  49   20   21   56    179.974
  50   20   21    5      0.026
  50   20   21   55    179.974
  50   20   21   56    179.974