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(2-benzyloxy-2-oxo-ethyl)-triphenyl-phosphonium bromide
(2-benzyloxy-2-oxo-ethyl)-triphenyl-phosphonium bromide ID: AN-36713
CAS:78385-36-1
Supplier:AN PharmaTech Co Ltd

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SMILES:[Br-].[P+](CC(=O)OCc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1	11214019
FORMULA: C27H24BrO2P
MASS: 491.3560
EXACT MASS: 490.0697286
INTERATOMIC DISTANCES

             Br   1      P   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   P   2    6.3764     0.0000 
   O   3    5.8908     2.7224     0.0000 
   O   4    7.4538     2.4953     1.7321     0.0000 
   C   5    6.1708     1.0000     1.7320     1.7320     0.0000 
   C   6    5.4238     1.0000     2.7946     3.1433     1.4142     0.0000 
   C   7    7.3415     1.0000     3.0021     2.1384     1.4142     2.0000 
   C   8    6.7259     1.0000     3.7179     3.3842     2.0000     1.4142 
   C   9    4.7115     1.7320     2.1960     3.0898     1.5060     1.0000 
   C  10    8.0696     1.7320     4.0000     2.9843     2.3942     2.6457 
   C  11    6.1990     1.7320     4.2435     4.2266     2.6457     1.5060 
   C  12    5.3290     1.7320     3.7676     4.1069     2.3942     1.0000 
   C  13    7.6758     1.7320     2.5744     1.2593     1.5060     2.6457 
   C  14    7.7219     1.7320     4.3646     3.6426     2.6457     2.3942 
   C  15    6.4637     1.9696     1.0000     1.0000     1.0000     2.3587 
   C  16    3.7360     2.6457     2.8672     4.0249     2.5036     1.7320 
   C  17    9.0199     2.6457     4.5389     3.2020     3.1196     3.6055 
   C  18    6.7829     2.6457     5.2363     5.1079     3.6055     2.5036 
   C  19    4.4898     2.6457     4.1945     4.8498     3.1196     1.7320 
   C  20    8.6694     2.6457     3.3510     1.7124     2.5036     3.6055 
   C  21    8.1980     2.6457     5.3349     4.6363     3.6055     3.1196 
   C  22    7.7716     3.0000     5.7136     5.2826     4.0000     3.1623 
   C  23    3.5970     3.0000     3.8218     4.8153     3.1623     2.0000 
   C  24    9.2940     3.0000     4.2680     2.6955     3.1623     4.0000 
   C  25    6.4345     3.6456     1.0000     2.0000     2.6457     3.7912 
   C  26    6.1095     4.4522     1.7320     2.9999     3.4640     4.4294 
   C  27    6.8577     5.3575     2.6458     3.6056     4.3589     5.4022 
   C  28    5.1523     4.5250     2.0000     3.6055     3.6055     4.2782 
   C  29    6.7786     6.1834     3.4641     4.5826     5.1961     6.1180 
   C  30    5.0466     5.4779     2.9999     4.5825     4.5825     5.1525 
   C  31    5.9304     6.2359     3.6055     5.0000     5.2914     6.0093 
   H  32    5.6807     1.4950     1.2891     1.9062     0.6200     1.5275 
   H  33    6.7902     1.0812     2.0295     1.4156     0.6200     1.8413 
   H  34    4.9452     1.8396     1.5773     2.6151     1.2564     1.4157 
   H  35    7.9769     1.8397     4.3708     3.5190     2.6815     2.6009 
   H  36    5.5794     1.8397     4.0486     4.2853     2.6009     1.2564 
   H  37    5.8736     1.8397     4.2038     4.3242     2.6815     1.4158 
   H  38    7.3202     1.8396     1.9798     0.7235     1.2564     2.6008 
   H  39    8.0917     1.8397     4.2520     3.3042     2.6009     2.6815 
   H  40    3.3325     3.1407     2.8273     4.1974     2.8387     2.2900 
   H  41    9.4836     3.1408     5.1535     3.8163     3.6974     4.0601 
   H  42    6.5886     3.1408     5.6247     5.6294     4.0601     2.8388 
   H  43    4.5990     3.1408     4.8143     5.4293     3.6974     2.2901 
   H  44    8.9384     3.1407     3.3726     1.6446     2.8387     4.0601 
   H  45    8.8179     3.1408     5.7729     4.9239     4.0601     3.6974 
   H  46    8.1683     3.6200     6.3328     5.8848     4.6200     3.7556 
   H  47    3.0747     3.6200     4.2823     5.3793     3.7556     2.6200 
   H  48    9.9031     3.6200     4.7638     3.1185     3.7556     4.6200 
   H  49    6.8742     3.3851     1.0813     1.4332     2.4059     3.6899 
   H  50    6.9615     4.1438     1.5968     2.1944     3.1512     4.3647 
   H  51    7.4388     5.4701     2.8292     3.4849     4.4726     5.6235 
   H  52    4.7070     4.0737     1.7732     3.4849     3.2069     3.7414 
   H  53    7.3205     6.7353     4.0130     5.0104     5.7414     6.7070 
   H  54    4.5177     5.6601     3.3533     5.0104     4.8212     5.2304 
   H  55    6.0105     6.8133     4.2100     5.6200     5.8808     6.5460 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4142     0.0000 
   C   9    2.6457     2.3942     0.0000 
   C  10    1.0000     1.5060     3.4641     0.0000 
   C  11    2.3942     1.0000     2.4495     2.4495     0.0000 
   C  12    2.6457     1.5060     1.7320     3.0000     0.8966     0.0000 
   C  13    1.0000     2.3942     3.0000     1.7320     3.3460     3.4641 
   C  14    1.5060     1.0000     3.3460     0.8966     1.7320     2.4495 
   C  15    2.0483     2.9595     2.1321     3.0353     3.6457     3.3563 
   C  16    3.6055     3.1196     1.0000     4.3589     2.8754     2.0000 
   C  17    1.7320     2.5036     4.3589     1.0000     3.4252     4.0000 
   C  18    3.1196     1.7320     3.4252     2.8754     1.0000     1.7527 
   C  19    3.6055     2.5036     2.0000     4.0000     1.7527     1.0000 
   C  20    1.7320     3.1196     4.0000     2.0000     4.1144     4.3589 
   C  21    2.5036     1.7320     4.1144     1.7527     2.0000     2.8754 
   C  22    3.1623     2.0000     4.1468     2.6084     1.7320     2.6084 
   C  23    4.0000     3.1623     1.7320     4.5826     2.6084     1.7320 
   C  24    2.0000     3.1623     4.5826     1.7320     4.1468     4.5826 
   C  25    3.7694     4.6456     3.1781     4.7414     5.2248     4.7674 
   C  26    4.6931     5.4447     3.6575     5.6804     5.9173     5.3533 
   C  27    5.4974     6.3565     4.6536     6.4614     6.8780     6.3397 
   C  28    4.9647     5.4727     3.3729     5.9644     5.7828     5.1045 
   C  29    6.4062     7.1742     5.2851     7.3849     7.6173     7.0087 
   C  30    5.9553     6.4043     4.2015     6.9542     6.6451     5.9149 
   C  31    6.6076     7.1954     5.0922     7.6054     7.5132     6.8205 
   H  32    2.0340     2.4670     1.1888     3.0095     2.9547     2.5201 
   H  33    0.9736     1.9884     2.1108     1.9704     2.8113     2.7470 
   H  34    2.6008     2.6814     0.6200     3.5191     2.9209     2.2900 
   H  35    1.4158     1.2564     3.5192     0.6201     2.0583     2.7431 
   H  36    2.6815     1.4158     2.0583     2.9210     0.6201     0.3382 
   H  37    2.6009     1.2564     2.2901     2.7431     0.3382     0.6201 
   H  38    1.4157     2.6814     2.7431     2.2900     3.5572     3.5191 
   H  39    1.2564     1.4158     3.5573     0.3382     2.2901     2.9210 
   H  40    4.0601     3.6973     1.4158     4.8707     3.4937     2.6199 
   H  41    2.2901     2.8388     4.8708     1.4158     3.6773     4.3433 
   H  42    3.6974     2.2901     3.6773     3.4938     1.4158     1.9464 
   H  43    4.0601     2.8388     2.6200     4.3433     1.9464     1.4158 
   H  44    2.2900     3.6973     4.3433     2.6199     4.6840     4.8707 
   H  45    2.8388     2.2901     4.6841     1.9464     2.6200     3.4938 
   H  46    3.7556     2.6200     4.7301     3.1360     2.2901     3.1360 
   H  47    4.6200     3.7556     2.2901     5.1927     3.1360     2.2901 
   H  48    2.6200     3.7556     5.1927     2.2901     4.7301     5.1927 
   H  49    3.3620     4.3738     3.2275     4.3013     5.0465     4.6873 
   H  50    4.1583     5.1393     3.7887     5.0979     5.7701     5.3504 
   H  51    5.4972     6.4683     4.9518     6.4283     7.0644     6.5901 
   H  52    4.6034     4.9905     2.8051     5.5965     5.2388     4.5310 
   H  53    6.9097     7.7307     5.8897     7.8764     8.2017     7.6090 
   H  54    6.2222     6.5444     4.2470     7.2136     6.6938     5.9159 
   H  55    7.2106     7.7626     5.6078     8.2094     8.0447     7.3267 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.4495     0.0000 
   C  15    1.5792     3.4794     0.0000 
   C  16    4.0000     4.1144     3.0381     0.0000 
   C  17    2.0000     1.7527     3.5396     5.2915     0.0000 
   C  18    4.1144     2.0000     4.6011     3.7416     3.7416     0.0000 
   C  19    4.3589     3.4252     3.9936     1.7320     5.0000     2.3108 
   C  20    1.0000     2.8754     2.4104     5.0000     1.7320     4.7602 
   C  21    3.4252     1.0000     4.4705     4.7602     2.3108     1.7320 
   C  22    4.1468     1.7320     4.9515     4.6039     3.2869     1.0000 
   C  23    4.5826     4.1468     3.8641     1.0000     5.5678     3.2869 
   C  24    1.7320     2.6084     3.2905     5.5678     1.0000     4.6039 
   C  25    3.1390     5.2111     1.7320     3.7660     5.1379     6.2120 
   C  26    4.1214     6.0908     2.6457     4.0217     6.1213     6.9165 
   C  27    4.8180     6.9430     3.4641     5.0137     6.8021     7.8746 
   C  28    4.5710     6.2399     2.9999     3.4934     6.5381     6.7762 
   C  29    5.7746     7.8198     4.3589     5.4889     7.7679     8.6173 
   C  30    5.5702     7.2027     3.9999     4.1467     7.5378     7.6266 
   C  31    6.1036     7.9363     4.5825     5.1144     8.1004     8.5050 
   H  32    2.0296     3.2082     0.9452     2.1240     3.7362     3.9473 
   H  33    0.8898     2.4059     1.0813     3.1107     2.5810     3.6997 
   H  34    2.7431     3.5572     1.6233     1.4158     4.3317     3.9163 
   H  35    2.2901     0.3382     3.4486     4.3318     1.4158     2.3304 
   H  36    3.5573     2.2901     3.5833     2.3304     3.9164     1.4158 
   H  37    3.5192     2.0583     3.6770     2.6200     3.7289     1.1438 
   H  38    0.6200     2.9209     1.0036     3.7289     2.6199     4.4113 
   H  39    2.0583     0.6201     3.3047     4.4114     1.1438     2.6200 
   H  40    4.3433     4.6840     3.1974     0.6200     5.7744     4.3602 
   H  41    2.6200     1.9464     4.1551     5.7745     0.6201     3.8362 
   H  42    4.6841     2.6200     5.0601     3.8362     4.3603     0.6201 
   H  43    4.8708     3.6773     4.5944     2.2901     5.3371     2.2322 
   H  44    1.4158     3.4937     2.5257     5.3371     2.2900     5.3615 
   H  45    3.6773     1.4158     4.8668     5.3616     2.2322     2.2901 
   H  46    4.7301     2.2901     5.5702     5.1356     3.7195     1.4158 
   H  47    5.1927     4.7301     4.4113     1.4158     6.1810     3.7195 
   H  48    2.2901     3.1360     3.8089     6.1810     1.4158     5.1356 
   H  49    2.6358     4.8440     1.4155     3.9463     4.6201     6.0115 
   H  50    3.4227     5.6365     2.1829     4.3856     5.3952     6.7479 
   H  51    4.7343     6.9778     3.5191     5.4058     6.6799     8.0513 
   H  52    4.3196     5.8030     2.7430     2.8761     6.2384     6.2254 
   H  53    6.2314     8.3462     4.8707     6.1081     8.2109     9.2015 
   H  54    5.9225     7.3921     4.3433     4.0445     7.8559     7.6550 
   H  55    6.7202     8.5226     5.1927     5.5566     8.7158     9.0308 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.2915     0.0000 
   C  21    3.7416     3.7416     0.0000 
   C  22    3.2869     4.6039     1.0000     0.0000 
   C  23    1.0000     5.5678     4.6039     4.2426     0.0000 
   C  24    5.5678     1.0000     3.2869     4.2426     6.0000     0.0000 
   C  25    5.1779     3.7109     6.2005     6.6455     4.7474     4.6950 
   C  26    5.6085     4.7105     7.0655     7.4358     5.0213     5.6948 
   C  27    6.6086     5.2661     7.9315     8.3552     6.0121     6.2658 
   C  28    5.1849     5.2978     7.1702     7.4096     4.4674     6.2444 
   C  29    7.1636     6.2571     8.7968     9.1617     6.4669     7.2559 
   C  30    5.8760     6.2838     8.1171     8.3084     5.0628     7.2375 
   C  31    6.8370     6.7103     8.8810     9.1404     6.0468     7.6947 
   H  32    3.0739     3.0036     4.1404     4.4483     2.9205     3.7338 
   H  33    3.5732     1.8896     3.4019     3.9399     3.7192     2.5506 
   H  34    2.6199     3.7289     4.4113     4.5609     2.2900     4.4186 
   H  35    3.7289     2.6200     1.1438     1.9916     4.4187     2.2901 
   H  36    1.1438     4.4114     2.6200     2.2901     1.9916     4.5610 
   H  37    1.4158     4.3318     2.3304     1.9916     2.2901     4.4187 
   H  38    4.3317     1.4158     3.9163     4.5609     4.4186     2.2900 
   H  39    3.9164     2.3304     1.4158     2.2901     4.5610     1.9916 
   H  40    2.2900     5.3371     5.3615     5.2232     1.4157     5.9770 
   H  41    5.3371     2.2901     2.2322     3.2321     5.9770     1.4158 
   H  42    2.2322     5.3616     2.2901     1.4158     3.2321     5.2233 
   H  43    0.6201     5.7745     3.8362     3.2321     1.4158     5.9770 
   H  44    5.7744     0.6200     4.3602     5.2232     5.9770     1.4157 
   H  45    4.3603     3.8362     0.6201     1.4158     5.2233     3.2321 
   H  46    3.7195     5.1356     1.4158     0.6200     4.7015     4.7015 
   H  47    1.4158     6.1810     5.1356     4.7015     0.6200     6.6200 
   H  48    6.1810     1.4158     3.7195     4.7015     6.6200     0.6200 
   H  49    5.2084     3.1291     5.8425     6.3617     4.8917     4.1219 
   H  50    5.7885     3.8517     6.6341     7.1340     5.3675     4.8510 
   H  51    6.9377     5.0707     7.9754     8.4661     6.4053     6.0676 
   H  52    4.5753     5.1240     6.7071     6.8939     3.8476     6.0320 
   H  53    7.7792     6.6491     9.3305     9.7243     7.0868     7.6488 
   H  54    5.7722     6.6899     8.2726     8.3913     4.8988     7.6207 
   H  55    7.2877     7.3302     9.4590     9.6919     6.4581     8.3147 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.9999     0.0000 
   C  27    1.7321     1.0001     0.0000 
   C  28    1.7320     1.0000     1.7321     0.0000 
   C  29    2.6457     1.7321     1.0000     2.0000     0.0000 
   C  30    2.6457     1.7321     2.0000     1.0000     1.7321     0.0000 
   C  31    2.9999     2.0000     1.7320     1.7320     1.0000     1.0000 
   H  32    2.2739     2.9898     3.9305     3.0329     4.7135     3.9958 
   H  33    2.8114     3.7220     4.5430     4.0023     5.4395     4.9968 
   H  34    2.5583     3.0655     4.0565     2.8625     4.7231     3.7478 
   H  35    5.1775     6.0841     6.9080     6.2870     7.8058     7.2620 
   H  36    5.0465     5.6585     6.6404     5.4309     7.3243     6.2486 
   H  37    5.1964     5.8441     6.8180     5.6547     7.5257     6.4905 
   H  38    2.5196     3.5015     4.2060     3.9679     5.1577     4.9656 
   H  39    5.0235     5.9493     6.7492     6.1965     7.6622     7.1802 
   H  40    3.6274     3.7321     4.7004     3.0877     5.0857     3.6475 
   H  41    5.7578     6.7413     7.4190     7.1516     8.3866     8.1510 
   H  42    6.6150     7.2657     8.2409     7.0502     8.9412     7.8573 
   H  43    5.7979     6.2197     7.2197     5.7720     7.7584     6.4331 
   H  44    3.5630     4.5486     5.0011     5.2311     6.0005     6.1935 
   H  45    6.5975     7.4944     8.3288     7.6555     9.2200     8.6167 
   H  46    7.2655     8.0539     8.9750     8.0163     9.7789     8.9072 
   H  47    5.1666     5.3453     6.3189     4.7005     6.6937     5.1935 
   H  48    5.1085     6.1059     6.6095     6.7130     7.6073     7.6974 
   H  49    0.6201     1.5967     2.1829     2.3451     3.1512     3.2657 
   H  50    0.6201     1.0812     1.4156     2.0295     2.4059     2.8113 
   H  51    1.8397     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  52    1.8396     1.4158     2.2901     0.6200     2.6200     1.4157 
   H  53    3.1407     2.2901     1.4157     2.6200     0.6200     2.2901 
   H  54    3.1407     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  55    3.6200     2.6200     2.2900     2.2901     1.4157     1.4158 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    4.7408     0.0000 
   H  33    5.6350     1.1879     0.0000 
   H  34    4.5938     0.7393     1.8716     0.0000 
   H  35    7.9649     3.2700     2.3673     3.6793     0.0000 
   H  36    7.1499     2.7833     2.8966     2.6016     2.6017     0.0000 
   H  37    7.3795     2.9233     2.9173     2.8059     2.3800     0.3012 
   H  38    5.4850     1.6412     0.7723     2.3800     2.8059     3.6670 
   H  39    7.8557     3.2059     2.2280     3.6670     0.3012     2.8060 
   H  40    4.6334     2.3591     3.4585     1.6200     4.8860     2.9500 
   H  41    8.7197     4.3167     3.1790     4.8860     1.6200     4.2184 
   H  42    8.7669     4.3411     4.2145     4.2183     2.9501     1.6200 
   H  43    7.4042     3.6830     4.1193     3.2400     4.0000     1.4230 
   H  44    6.5330     3.2611     2.2579     4.0000     3.2400     4.9470 
   H  45    9.3514     4.6234     3.7861     4.9469     1.4230     3.2401 
   H  46    9.7479     5.0655     4.5534     5.1619     2.5162     2.8059 
   H  47    6.1910     3.4748     4.3237     2.8059     5.0104     2.5162 
   H  48    8.1027     4.3133     3.1389     5.0104     2.8059     5.1620 
   H  49    3.5889     2.1696     2.4433     2.6194     4.7777     4.9401 
   H  50    2.9560     2.8384     3.2326     3.1688     5.5741     5.6211 
   H  51    2.2901     4.1124     4.5739     4.3388     6.9129     6.8763 
   H  52    2.2900     2.6053     3.6656     2.3330     5.8750     4.8613 
   H  53    1.4158     5.2798     5.9514     5.3204     8.3181     7.9219 
   H  54    1.4157     4.2134     5.2854     3.8632     7.4779     6.2535 
   H  55    0.6200     5.3195     6.2391     5.1339     8.5590     7.6595 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.6793     0.0000 
   H  39    2.6017     2.6016     0.0000 
   H  40    3.2400     4.0000     4.9470     0.0000 
   H  41    4.0000     3.2400     1.4230     6.2815     0.0000 
   H  42    1.4230     4.9469     3.2401     4.4416     4.4417     0.0000 
   H  43    1.6200     4.8860     4.2184     2.8059     5.6200     1.9898 
   H  44    4.8860     1.6200     2.9500     5.6200     2.8059     5.9580 
   H  45    2.9501     4.2183     1.6200     5.9580     1.9898     2.8060 
   H  46    2.5162     5.1619     2.8059     5.7555     3.5793     1.6200 
   H  47    2.8059     5.0104     5.1620     1.6199     6.5813     3.5793 
   H  48    5.0104     2.8059     2.5162     6.5813     1.6200     5.7556 
   H  49    5.0576     2.0270     4.6000     3.9006     5.2377     6.4569 
   H  50    5.7588     2.8191     5.3970     4.2363     6.0105     7.1712 
   H  51    7.0327     4.1417     6.7315     5.1423     7.2891     8.4528 
   H  52    5.0947     3.7421     5.8073     2.4690     6.8427     6.4773 
   H  53    8.1182     5.6207     8.1627     5.7053     8.8265     9.5365 
   H  54    6.5116     5.3331     7.4191     3.4934     8.4616     7.8390 
   H  55    7.8979     6.1021     8.4555     5.0429     9.3349     9.2706 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.2815     0.0000 
   H  45    4.4417     4.4416     0.0000 
   H  46    3.5793     5.7555     1.6200     0.0000 
   H  47    1.6200     6.5813     5.7556     5.1195     0.0000 
   H  48    6.5813     1.6199     3.5793     5.1195     7.2400     0.0000 
   H  49    5.8251     2.9522     6.2005     6.9794     5.3619     4.5141 
   H  50    6.4085     3.6059     6.9970     7.7529     5.7844     5.2049 
   H  51    7.5549     4.7430     8.3354     9.0856     6.7504     6.3627 
   H  52    5.1584     5.1293     7.2144     7.4942     4.0840     6.5360 
   H  53    8.3755     6.3489     9.7374    10.3429     7.3124     7.9665 
   H  54    6.2993     6.6425     8.7969     8.9772     4.9580     8.1056 
   H  55    7.8391     7.1499     9.9384    10.2954     6.5557     8.7220 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    2.1355     1.3413     0.0000 
   H  52    2.3980     2.2860     2.8059     0.0000 
   H  53    3.5956     2.8161     1.6200     3.2400     0.0000 
   H  54    3.7574     3.3700     3.2400     1.6200     2.8059     0.0000 
   H  55    4.2080     3.5650     2.8059     2.8059     1.6200     1.6200 

              H  55
              -----------
   H  55    0.0000 



ATOMIC CHARGES
  Br   1    0.0000000000
   P   2    0.1234192377
   O   3   -0.4573237274
   O   4   -0.2466529404
   C   5    0.1710462710
   C   6    0.1067253680
   C   7    0.1067253680
   C   8    0.1067253680
   C   9   -0.0187792359
   C  10   -0.0187792359
   C  11   -0.0187792359
   C  12   -0.0187792359
   C  13   -0.0187792359
   C  14   -0.0187792359
   C  15    0.3464931417
   C  16   -0.0580443247
   C  17   -0.0580443247
   C  18   -0.0580443247
   C  19   -0.0580443247
   C  20   -0.0580443247
   C  21   -0.0580443247
   C  22   -0.0615133901
   C  23   -0.0615133901
   C  24   -0.0615133901
   C  25    0.1176371701
   C  26   -0.0103047583
   C  27   -0.0553579369
   C  28   -0.0553579369
   C  29   -0.0613951781
   C  30   -0.0613951781
   C  31   -0.0617390150
   H  32    0.0831458034
   H  33    0.0831458034
   H  34    0.0656800210
   H  35    0.0656800210
   H  36    0.0656800210
   H  37    0.0656800210
   H  38    0.0656800210
   H  39    0.0656800210
   H  40    0.0618816393
   H  41    0.0618816393
   H  42    0.0618816393
   H  43    0.0618816393
   H  44    0.0618816393
   H  45    0.0618816393
   H  46    0.0617612196
   H  47    0.0617612196
   H  48    0.0617612196
   H  49    0.0748626641
   H  50    0.0748626641
   H  51    0.0621359022
   H  52    0.0621359022
   H  53    0.0617677771
   H  54    0.0617677771
   H  55    0.0617583660


BOND ANGLES
   5    2    6   C3  P3+  Car     90.000
   5    2    7   C3  P3+  Car     90.000
   5    2    8   C3  P3+  Car    179.974
   6    2    7  Car  P3+  Car    179.974
   6    2    8  Car  P3+  Car     90.000
   7    2    8  Car  P3+  Car     90.000
  15    3   25   C2   O3   C3    119.999
   2    5   15  P3+   C3   C2    160.001
   2    5   32  P3+   C3   HC    133.327
   2    5   33  P3+   C3   HC     79.997
  15    5   32   C2   C3   HC     66.672
  15    5   33   C2   C3   HC     80.004
  32    5   33   HC   C3   HC    146.676
   2    6    9  P3+  Car  Car    120.001
   2    6   12  P3+  Car  Car    120.001
   9    6   12  Car  Car  Car    119.999
   2    7   10  P3+  Car  Car    120.001
   2    7   13  P3+  Car  Car    120.001
  10    7   13  Car  Car  Car    119.999
   2    8   11  P3+  Car  Car    120.001
   2    8   14  P3+  Car  Car    120.001
  11    8   14  Car  Car  Car    119.999
   6    9   16  Car  Car  Car    120.001
   6    9   34  Car  Car   HC    119.998
  16    9   34  Car  Car   HC    120.002
   7   10   17  Car  Car  Car    120.001
   7   10   35  Car  Car   HC    120.002
  17   10   35  Car  Car   HC    119.997
   8   11   18  Car  Car  Car    120.001
   8   11   36  Car  Car   HC    120.002
  18   11   36  Car  Car   HC    119.997
   6   12   19  Car  Car  Car    120.001
   6   12   37  Car  Car   HC    120.002
  19   12   37  Car  Car   HC    119.997
   7   13   20  Car  Car  Car    120.001
   7   13   38  Car  Car   HC    119.998
  20   13   38  Car  Car   HC    120.002
   8   14   21  Car  Car  Car    120.001
   8   14   39  Car  Car   HC    120.002
  21   14   39  Car  Car   HC    119.997
   3   15    4   O3   C2   O2    120.005
   3   15    5   O3   C2   C3    119.999
   4   15    5   O2   C2   C3    119.996
   9   16   23  Car  Car  Car    120.001
   9   16   40  Car  Car   HC    120.002
  23   16   40  Car  Car   HC    119.998
  10   17   24  Car  Car  Car    120.001
  10   17   41  Car  Car   HC    119.997
  24   17   41  Car  Car   HC    120.002
  11   18   22  Car  Car  Car    120.001
  11   18   42  Car  Car   HC    119.997
  22   18   42  Car  Car   HC    120.002
  12   19   23  Car  Car  Car    120.001
  12   19   43  Car  Car   HC    119.997
  23   19   43  Car  Car   HC    120.002
  13   20   24  Car  Car  Car    120.001
  13   20   44  Car  Car   HC    120.002
  24   20   44  Car  Car   HC    119.998
  14   21   22  Car  Car  Car    120.001
  14   21   45  Car  Car   HC    119.997
  22   21   45  Car  Car   HC    120.002
  18   22   21  Car  Car  Car    119.999
  18   22   46  Car  Car   HC    120.001
  21   22   46  Car  Car   HC    120.001
  16   23   19  Car  Car  Car    119.999
  16   23   47  Car  Car   HC    120.001
  19   23   47  Car  Car   HC    120.001
  17   24   20  Car  Car  Car    119.999
  17   24   48  Car  Car   HC    120.001
  20   24   48  Car  Car   HC    120.001
   3   25   26   O3   C3  Car    120.003
   3   25   49   O3   C3   HC     80.002
   3   25   50   O3   C3   HC    159.997
  26   25   49  Car   C3   HC    159.995
  26   25   50  Car   C3   HC     80.000
  49   25   50   HC   C3   HC     79.995
  25   26   27   C3  Car  Car    120.005
  25   26   28   C3  Car  Car    120.000
  27   26   28  Car  Car  Car    119.994
  26   27   29  Car  Car  Car    120.001
  26   27   51  Car  Car   HC    119.991
  29   27   51  Car  Car   HC    120.008
  26   28   30  Car  Car  Car    120.005
  26   28   52  Car  Car   HC    120.002
  30   28   52  Car  Car   HC    119.993
  27   29   31  Car  Car  Car    119.999
  27   29   53  Car  Car   HC    119.993
  31   29   53  Car  Car   HC    120.007
  28   30   31  Car  Car  Car    119.999
  28   30   54  Car  Car   HC    120.008
  31   30   54  Car  Car   HC    119.993
  29   31   30  Car  Car  Car    120.002
  29   31   55  Car  Car   HC    119.992
  30   31   55  Car  Car   HC    120.006


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