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citric acid; 2-(diethylamino)ethyl pyridine-3-carboxylate
citric acid; 2-(diethylamino)ethyl pyridine-3-carboxylate ID: AN-49604
CAS:1641-74-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(CC(=O)O)(CC(=O)O)C(=O)O.O(CCN(CC)CC)C(=O)c1cccnc1	92897
FORMULA: C18H26N2O9
MASS: 414.4070
EXACT MASS: 414.1638304
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.1604     0.0000 
   O   3    1.5060     8.3539     0.0000 
   O   4    2.3941     7.6593     1.7321     0.0000 
   O   5    3.6056     4.9767     4.1145     2.8754     0.0000 
   O   6    2.5036     5.2396     4.0000     4.3589     3.7417     0.0000 
   O   7    1.2393     6.8840     2.6458     3.6055     4.2342     1.7320 
   O   8    2.6457     4.6224     3.7321     3.2348     1.7321     2.0179 
   O   9    8.8849     1.7321    10.0859     9.3596     6.6163     6.8841 
   N  10    7.0492     2.6457     7.8576     6.6798     3.8113     5.9505 
   N  11    7.4679     3.0000     8.9152     8.7953     6.6972     5.0146 
   C  12    1.0000     6.6220     1.7321     1.7320     2.6458     2.6457 
   C  13    6.6475     1.7320     7.6140     6.6220     3.7711     5.2573 
   C  14    6.5656     3.4641     7.2221     5.9192     3.1104     5.8159 
   C  15    8.0483     3.0000     8.8371     7.6139     4.7625     6.9109 
   C  16    1.4142     5.7678     2.6458     2.6457     2.5036     1.7320 
   C  17    2.0000     6.1992     2.3942     1.5060     1.7321     3.1196 
   C  18    7.3330     1.0000     8.3998     7.5123     4.6981     5.6765 
   C  19    7.1839     4.3589     7.6765     6.2294     3.6027     6.6779 
   C  20    8.5601     4.0000     9.2121     7.8575     5.0977     7.6505 
   C  21    1.4142     7.5123     1.0001     1.0000     3.1196     3.6055 
   C  22    1.5060     5.9192     3.0000     3.4641     3.4253     1.0000 
   C  23    2.6457     5.2142     3.3461     2.4495     1.0001     2.8754 
   C  24    7.9909     1.0000     9.2396     8.6167     5.9681     5.9192 
   C  25    8.0221     1.7320     9.3596     8.9151     6.4276     5.7678 
   C  26    8.9408     2.6458    10.3047     9.9027     7.4274     6.6221 
   C  27    7.2298     2.0000     8.6168     8.3143     6.0131     4.8904 
   C  28    9.1344     3.4641    10.5555    10.3099     7.9913     6.7144 
   C  29    8.4470     3.6055     9.9027     9.7949     7.6619     5.9774 
   H  30    6.2689     1.4156     7.3191     6.4468     3.6630     4.7301 
   H  31    6.1172     2.1829     7.0365     6.0104     3.1535     4.8826 
   H  32    8.6408     3.1671     9.4499     8.2339     5.3812     7.4275 
   H  33    7.9881     2.4267     8.8691     7.7407     4.8666     6.6729 
   H  34    6.0693     3.1022     6.8098     5.6006     2.7369     5.2133 
   H  35    6.1416     3.8917     6.7141     5.3564     2.6036     5.6041 
   H  36    1.8412     5.5465     2.8113     2.4059     1.8897     2.1829 
   H  37    1.9934     5.1679     3.2657     3.1512     2.3976     1.4155 
   H  38    1.9884     6.8090     1.9706     0.8898     2.1829     3.5732 
   H  39    2.5912     6.2206     2.7667     1.4738     1.4156     3.6539 
   H  40    7.6953     1.5967     8.6899     7.6992     4.8404     6.1678 
   H  41    7.9042     1.0812     8.9973     8.1298     5.3181     6.1609 
   H  42    8.0517     4.0478     8.6539     7.2692     4.5432     7.2699 
   H  43    6.7313     4.6402     7.1486     5.6616     3.1275     6.4081 
   H  44    7.6081     4.9340     8.0081     6.4921     4.0041     7.2302 
   H  45    7.6600     4.1517     8.2172     6.8064     4.1165     6.9924 
   H  46    8.9191     4.6200     9.4902     8.0674     5.3889     8.1370 
   H  47    9.0824     4.0478     9.7778     8.4504     5.6658     8.0608 
   H  48    0.6200     6.9316     2.0848     2.9806     3.8242     2.0126 
   H  49    2.1242     8.9002     0.6200     1.8397     4.4996     4.6200 
   H  50    2.8890     4.6281     4.3434     4.4726     3.4327     0.6201 
   H  51    3.8242     5.4773     4.1060     2.6692     0.6200     4.2692 
   H  52    9.4369     2.8292    10.7745    10.3008     7.7451     7.1606 
   H  53    6.6508     1.7732     8.0220     7.6961     5.4032     4.3564 
   H  54    9.7326     4.0130    11.1608    10.9289     8.6066     7.2986 
   H  55    8.6687     4.2100    10.1455    10.1325     8.1068     6.1739 

              O   7      O   8      O   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.8284     0.0000 
   O   9    8.5630     6.3541     0.0000 
   N  10    7.2349     4.4481     3.6056     0.0000 
   N  11    6.7143     5.5731     3.4641     5.5678     0.0000 
   C  12    2.0000     2.0000     8.3539     6.2294     7.3174     0.0000 
   C  13    6.6764     4.0021     3.0000     1.0000     4.5826     5.9192 
   C  14    6.9109     4.0825     4.5826     1.0000     6.2450     5.6765 
   C  15    8.2278     5.4474     3.4641     1.0000     6.0000     7.2220 
   C  16    1.7320     1.2393     7.4970     5.6765     6.3215     1.0000 
   C  17    2.9093     1.7320     7.9142     5.4700     7.3020     1.0000 
   C  18    7.2220     4.7049     2.0000     1.7320     4.0000     6.6798 
   C  19    7.6505     4.8410     5.2915     1.7320     7.2111     6.2443 
   C  20    8.8580     6.0368     4.3589     1.7320     7.0000     7.6764 
   C  21    2.6457     2.9093     9.2396     6.8840     8.3143     1.0000 
   C  22    1.0000     1.8804     7.6140     6.2443     5.9774     1.7320 
   C  23    3.2348     1.0000     6.9230     4.5178     6.4867     1.7320 
   C  24    7.6139     5.5214     1.0001     3.4641     2.6457     7.5123 
   C  25    7.4969     5.7199     1.7321     4.3589     1.7320     7.6593 
   C  26    8.3539     6.6961     2.0000     5.1962     2.0000     8.6168 
   C  27    6.6220     5.0822     2.6458     4.5826     1.0000     6.9508 
   C  28    8.4273     7.0759     3.0000     6.0828     1.7321     8.9152 
   C  29    7.6593     6.5711     3.6056     6.2450     1.0000     8.3143 
   H  30    6.2108     3.6325     2.9562     1.5967     4.0630     5.6006 
   H  31    6.2177     3.4805     3.5889     1.0812     4.8385     5.3564 
   H  32    8.7874     6.0268     3.3039     1.5968     6.1381     7.8262 
   H  33    8.0745     5.3533     2.8556     1.0813     5.4216     7.2104 
   H  34    6.3545     3.5305     4.3998     1.0813     5.7557     5.2127 
   H  35    6.5747     3.7609     5.1245     1.5968     6.5415     5.2209 
   H  36    2.3451     0.9257     7.2778     5.2128     6.3994     1.0812 
   H  37    2.0295     0.8020     6.8941     5.2209     5.7231     1.5968 
   H  38    3.0792     2.3451     8.5197     5.9820     7.9072     1.0813 
   H  39    3.5293     2.0296     7.9074     5.2269     7.5663     1.5967 
   H  40    7.6624     5.0509     2.1943     1.4156     4.5875     6.9888 
   H  41    7.7464     5.2890     1.4332     2.1829     3.9399     7.2732 
   H  42    8.4047     5.5765     4.6403     1.5200     7.0274     7.1485 
   H  43    7.2699     4.4986     5.7166     2.1114     7.3846     5.7718 
   H  44    8.1370     5.3513     5.7745     2.2901     7.8144     6.6478 
   H  45    8.0608     5.2347     4.9080     1.5200     7.0878     6.7408 
   H  46    9.2815     6.4532     4.9340     2.2901     7.6200     8.0080 
   H  47    9.3306     6.5236     4.1517     2.1114     7.0274     8.2171 
   H  48    0.6266     2.6008     8.6396     7.0489     7.0230     1.4157 
   H  49    3.2380     4.2802    10.6306     8.2878     9.5271     2.2901 
   H  50    2.2901     1.7113     6.2845     5.3623     4.5795     2.8292 
   H  51    4.5913     2.2901     7.0769     4.0666     7.3012     2.8292 
   H  52    8.8921     7.1226     1.7732     5.2330     2.6200     9.0715 
   H  53    6.0872     4.4654     2.8292     4.2029     1.4158     6.3463 
   H  54    9.0036     7.6946     3.3533     6.6018     2.2901     9.5271 
   H  55    7.8136     6.9316     4.2101     6.8428     1.4158     8.6020 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.7320     1.7320     0.0000 
   C  16    5.2396     5.2573     6.6764     0.0000 
   C  17    5.2805     4.8309     6.4452     1.4142     0.0000 
   C  18    1.0000     2.6457     2.0000     5.9192     6.1210     0.0000 
   C  19    2.6457     1.0000     2.0000     5.9505     5.3268     3.4641 
   C  20    2.6457     2.0000     1.0000     7.2349     6.8248     3.0000 
   C  21    6.6798     6.2294     7.8575     2.0000     1.4142     7.4969 
   C  22    5.6765     5.9505     7.2349     1.0000     2.3941     6.2294 
   C  23    4.2865     3.9446     5.5045     1.5060     1.0000     5.1210 
   C  24    2.6457     4.3589     3.6055     6.6220     7.1423     1.7320 
   C  25    3.4641     5.1961     4.5826     6.7143     7.4146     2.6457 
   C  26    4.3589     6.0828     5.2915     7.6594     8.4000     3.4641 
   C  27    3.6055     5.2915     5.0000     5.9774     6.8085     3.0000 
   C  28    5.1962     6.9282     6.2450     7.9308     8.8047     4.3589 
   C  29    5.2915     7.0000     6.5574     7.3174     8.3007     4.5826 
   H  30    0.6200     2.1828     2.3451     4.8547     5.0433     1.0813 
   H  31    0.6200     1.4155     2.0295     4.7195     4.6864     1.5968 
   H  32    2.1829     2.3451     0.6200     7.2606     7.0594     2.1944 
   H  33    1.4156     2.0295     0.6200     6.5922     6.4938     1.4332 
   H  34    1.4156     0.6200     2.0295     4.7301     4.4168     2.4059 
   H  35    2.1829     0.6200     2.3451     4.8826     4.3356     3.1512 
   H  36    4.8548     4.7302     6.2109     0.6200     0.9735     5.6007 
   H  37    4.7195     4.8826     6.2177     0.6200     1.7679     5.3564 
   H  38    5.8456     5.2896     6.9427     1.8413     0.6200     6.7064 
   H  39    5.1482     4.5069     6.1760     1.9934     0.6200     6.0425 
   H  40    1.0813     2.4059     1.4332     6.2830     6.3616     0.6200 
   H  41    1.5968     3.1512     2.1944     6.4924     6.7322     0.6200 
   H  42    2.5121     1.4955     1.1766     6.7522     6.2747     3.0634 
   H  43    2.9083     1.1766     2.5558     5.5502     4.8287     3.8121 
   H  44    3.2380     1.6200     2.3715     6.4210     5.7011     4.0130 
   H  45    2.5121     1.1766     1.4955     6.3860     5.8482     3.1995 
   H  46    3.2380     2.3715     1.6200     7.6266     7.1208     3.6200 
   H  47    2.9083     2.5558     1.1766     7.7372     7.3860     3.0634 
   H  48    6.5660     6.6467     8.0481     1.3894     2.3715     7.1848 
   H  49    8.0956     7.6069     9.2553     3.2380     2.8243     8.9085 
   H  50    4.6481     5.2717     6.3139     1.8397     3.1085     5.0565 
   H  51    4.1601     3.2577     4.9693     2.8890     1.8397     5.1217 
   H  52    4.4726     6.1647     5.2100     8.1295     8.8051     3.5192 
   H  53    3.2069     4.8399     4.7206     5.3789     6.1902     2.7431 
   H  54    5.7415     7.4716     6.7056     8.5407     9.4239     4.8708 
   H  55    5.8808     7.5792     7.1725     7.6021     8.6512     5.1927 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    6.6764     8.2164     0.0000 
   C  22    6.7214     7.8812     2.6457     0.0000 
   C  23    4.5384     5.9444     2.3941     2.4495     0.0000 
   C  24    5.1961     4.5826     8.4272     6.6798     6.1676     0.0000 
   C  25    6.0827     5.5678     8.6167     6.6220     6.4809     1.0000 
   C  26    6.9282     6.2450     9.5829     7.5124     7.4736     1.7321 
   C  27    6.2450     6.0000     7.9307     5.7878     5.9257     1.7320 
   C  28    7.8102     7.2111     9.9027     7.6594     7.9257     2.6458 
   C  29    7.9372     7.5498     9.3118     6.9508     7.4785     3.0000 
   H  30    3.1512     3.2657     6.4160     5.2127     4.0434     2.4059 
   H  31    2.4059     2.8113     6.0917     5.2209     3.6978     3.1512 
   H  32    2.5068     1.0812     8.4724     7.7911     6.1133     3.6167 
   H  33    2.5068     1.5967     7.9071     7.0754     5.5230     2.9898 
   H  34    1.5967     2.5068     5.8284     5.3831     3.4863     4.0507 
   H  35    1.0812     2.5068     5.7163     5.6413     3.4986     4.8281 
   H  36    5.3831     6.7216     1.9883     1.5967     0.8898     6.4469 
   H  37    5.6413     6.8297     2.5913     1.0812     1.4739     6.0104 
   H  38    5.7090     7.2673     0.9736     2.7471     1.5967     7.7567 
   H  39    4.9121     6.4776     1.7678     2.9878     1.0813     7.1905 
   H  40    3.1022     2.4267     7.7596     6.6641     5.3669     2.1828 
   H  41    3.8917     3.1671     8.1023     6.7605     5.7323     1.4155 
   H  42    1.1120     0.6200     7.6558     7.4405     5.4194     4.7390 
   H  43    0.6200     2.3520     6.1500     6.3697     4.0962     5.5322 
   H  44    0.6200     1.8396     7.0111     7.2276     4.9723     5.7414 
   H  45    0.6200     1.1120     7.2177     7.1099     5.0183     4.9155 
   H  46    1.8396     0.6200     8.4907     8.3171     6.2820     5.1927 
   H  47    2.3520     0.6200     8.7851     8.3447     6.4862     4.5067 
   H  48    7.3316     8.6224     2.0194     1.0605     2.8291     7.7173 
   H  49    8.0009     9.5817     1.4158     3.6200     3.8098     9.7998 
   H  50    6.1595     7.0721     3.8242     1.4158     2.6692     5.3275 
   H  51    3.5838     5.1889     3.1085     3.8580     1.4158     6.4750 
   H  52    6.9559     6.1257    10.0247     8.0298     7.8581     1.8397 
   H  53    5.8142     5.7153     7.3225     5.2270     5.3057     1.8396 
   H  54    8.3333     7.6540    10.5161     8.2518     8.5457     3.1408 
   H  55    8.5255     8.1660     9.6020     7.1638     7.8657     3.6200 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0001     0.0000 
   C  27    1.0000     1.7321     0.0000 
   C  28    1.7321     1.0000     2.0000     0.0000 
   C  29    2.0000     1.7321     1.7320     1.0001     0.0000 
   H  30    3.1022     4.0507     3.1102     4.8211     4.8263     0.0000 
   H  31    3.8917     4.8282     3.8982     5.6149     5.6193     0.7971 
   H  32    4.6148     5.2294     5.1441     6.2098     6.6126     2.7657 
   H  33    3.9716     4.6716     4.4225     5.6266     5.9534     1.9785 
   H  34    4.8211     5.7470     4.8263     6.5470     6.5507     1.7320 
   H  35    5.6148     6.5339     5.6193     7.3422     7.3455     2.5291 
   H  36    6.6301     7.5999     5.9629     7.9470     7.3994     4.5225 
   H  37    6.0943     7.0399     5.3608     7.3195     6.7210     4.3037 
   H  38    8.0346     9.0200     7.4255     9.4206     8.9067     5.6323 
   H  39    7.5424     8.5379     7.0046     9.0045     8.5590     4.9812 
   H  40    3.1512     3.8917     3.5889     4.8281     5.1245     1.4516 
   H  41    2.4059     3.1021     2.9561     4.0506     4.3997     1.6889 
   H  42    5.6972     6.4446     6.0319     7.3846     7.6458     3.1165 
   H  43    6.3722     7.2581     6.4445     8.1043     8.1612     3.3355 
   H  44    6.6486     7.4716     6.8428     8.3704     8.5255     3.7599 
   H  45    5.8449     6.6399     6.1022     7.5557     7.7564     3.0828 
   H  46    6.1810     6.8428     6.6200     7.8144     8.1660     3.8564 
   H  47    5.5055     6.1022     6.0319     7.0878     7.5040     3.5194 
   H  48    7.6799     8.5728     6.8482     8.7131     7.9895     6.1423 
   H  49    9.9442    10.8955     9.2149    11.1608    10.5161     7.8274 
   H  50    5.2185     6.0990     4.3728     6.2489     5.5619     4.1144 
   H  51    6.9781     7.9763     6.5984     8.5668     8.2603     4.1228 
   H  52    1.4158     0.6200     2.2901     1.4158     2.2901     4.2428 
   H  53    1.4157     2.2901     0.6200     2.6200     2.2900     2.6630 
   H  54    2.2901     1.4158     2.6200     0.6200     1.4158     5.3920 
   H  55    2.6200     2.2901     2.2901     1.4158     0.6200     5.3995 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.5703     0.0000 
   H  33    1.8728     0.7971     0.0000 
   H  34    0.9350     2.6463     2.1562     0.0000 
   H  35    1.7320     2.9532     2.6463     0.7971     0.0000 
   H  36    4.3038     6.8068     6.1682     4.2282     4.3253     0.0000 
   H  37    4.2264     6.7882     6.0957     4.3252     4.5617     0.7971 
   H  38    5.2434     7.5605     7.0231     4.9143     4.7626     1.5291 
   H  39    4.5368     6.7952     6.2800     4.1521     3.9714     1.4712 
   H  40    1.6889     1.5763     0.8348     2.3122     2.9753     5.9193 
   H  41    2.2064     2.2154     1.5763     2.9753     3.6918     6.1926 
   H  42    2.5410     1.5201     1.7880     2.0635     1.9400     6.2202 
   H  43    2.5474     3.0941     3.0132     1.6343     0.8923     4.9636 
   H  44    3.0231     2.7883     2.9379     2.2128     1.6309     5.8375 
   H  45    2.4199     1.9400     2.0635     1.7880     1.5201     5.8385 
   H  46    3.3547     1.6309     2.2128     2.9379     2.7883     7.0907 
   H  47    3.1810     0.8923     1.6343     3.0132     3.0941     7.2413 
   H  48    6.0694     8.6254     7.9404     6.1166     6.2677     1.9531 
   H  49    7.5071     9.8720     9.3175     7.2259     7.0755     3.3547 
   H  50    4.2889     6.8228     6.0635     4.6619     5.0952     2.1356 
   H  51    3.5407     5.5886     5.1432     2.9871     2.6875     2.2704 
   H  52    4.9904     5.0762     4.5936     5.8840     6.6547     8.0369 
   H  53    3.4290     4.9330     4.1751     4.3418     5.1263     5.3503 
   H  54    6.1817     6.6285     6.0856     7.1101     7.9028     8.5635 
   H  55    6.1882     7.2322     6.5700     7.1158     7.9079     7.7280 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2963     0.0000 
   H  39    2.2582     0.7970     0.0000 
   H  40    5.7443     6.9266     6.2255     0.0000 
   H  41    5.9192     7.3204     6.6609     0.7971     0.0000 
   H  42    6.3757     6.6997     5.9065     2.5566     3.3425     0.0000 
   H  43    5.2894     5.1781     4.3822     3.5240     4.2936     1.7320 
   H  44    6.1465     6.0380     5.2439     3.6063     4.4027     1.2732 
   H  45    6.0366     6.2563     5.4609     2.7563     3.5532     0.4920 
   H  46    7.2525     7.5285     6.7327     3.0448     3.7774     0.8768 
   H  47    7.3081     7.8429     7.0569     2.4516     3.1077     1.2400 
   H  48    1.8466     2.4833     2.9879     7.5869     7.7351     8.1416 
   H  49    3.8564     2.3174     3.1042     9.1754     9.5121     9.0094 
   H  50    1.3414     3.6321     3.5760     5.5496     5.5419     6.7084 
   H  51    2.8846     2.1355     1.3414     5.2052     5.7390     4.6038 
   H  52    7.5095     9.4246     8.9090     3.8653     3.0690     6.3814 
   H  53    4.7606     6.8076     6.3847     3.3572     2.8258     5.6906 
   H  54    7.9309    10.0394     9.6244     5.3074     4.5177     7.8602 
   H  55    7.0204     9.2484     8.9417     5.7400     5.0188     8.2549 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8768     0.0000 
   H  46    2.4323     1.7320     1.2732     0.0000 
   H  47    2.9720     2.4323     1.7320     0.8768     0.0000 
   H  48    6.9166     7.7906     7.7740     9.0159     9.1201     0.0000 
   H  49    7.4513     8.2964     8.5600     9.8298    10.1596     2.6937 
   H  50    5.9224     6.7258     6.4477     7.5705     7.4697     2.4757 
   H  51    3.0432     3.9027     4.1466     5.4141     5.7813     4.1252 
   H  52    7.3301     7.4716     6.6187     6.7056     5.9241     9.0889 
   H  53    5.9725     6.4222     5.7190     6.3328     5.8064     6.2870 
   H  54    8.6481     8.8822     8.0540     8.2482     7.4937     9.3025 
   H  55    8.7344     9.1180     8.3574     8.7828     8.1237     8.1829 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.9592     0.0000 
   H  51    4.4172     4.0011     0.0000 
   H  52   11.3578     6.6220     8.2729     0.0000 
   H  53    8.6168     3.8168     5.9925     2.8059     0.0000 
   H  54   11.7676     6.8447     9.1797     1.6200     3.2400     0.0000 
   H  55   10.7630     5.8058     8.7128     2.8059     2.8059     1.6200 

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



ATOMIC CHARGES
   O   1   -0.3764967980
   O   2   -0.4598334827
   O   3   -0.4786038462
   O   4   -0.2477274955
   O   5   -0.4805347744
   O   6   -0.4805347744
   O   7   -0.2508993277
   O   8   -0.2508993277
   O   9   -0.2449063559
   N  10   -0.2996289062
   N  11   -0.2624475356
   C  12    0.1819527097
   C  13    0.0331976678
   C  14   -0.0038368796
   C  15   -0.0038368796
   C  16    0.0844825460
   C  17    0.0844825460
   C  18    0.1054455003
   C  19   -0.0523576795
   C  20   -0.0523576795
   C  21    0.3378726153
   C  22    0.3080377677
   C  23    0.3080377677
   C  24    0.3407008060
   C  25    0.0770282187
   C  26   -0.0448649535
   C  27    0.0415210527
   C  28   -0.0428193100
   C  29    0.0275961328
   H  30    0.0459821797
   H  31    0.0459821797
   H  32    0.0423802712
   H  33    0.0423802712
   H  34    0.0423802712
   H  35    0.0423802712
   H  36    0.0411627772
   H  37    0.0411627772
   H  38    0.0411627772
   H  39    0.0411627772
   H  40    0.0710368591
   H  41    0.0710368591
   H  42    0.0242002346
   H  43    0.0242002346
   H  44    0.0242002346
   H  45    0.0242002346
   H  46    0.0242002346
   H  47    0.0242002346
   H  48    0.2109274666
   H  49    0.2951467953
   H  50    0.2950525105
   H  51    0.2950525105
   H  52    0.0626573817
   H  53    0.0837630961
   H  54    0.0632855123
   H  55    0.0829337234


BOND ANGLES
  12    1   48   C3   O3   HO    119.998
  18    2   24   C3   O3   C2    120.001
  21    3   49   C2   O3   HO    120.000
  23    5   51   C2   O3   HO    120.000
  22    6   50   C2   O3   HO    120.002
  13   10   14   C3   N3   C3    120.001
  13   10   15   C3   N3   C3    120.001
  14   10   15   C3   N3   C3    119.999
  27   11   29  Car  Nar  Car    120.001
   1   12   16   O3   C3   C3     90.000
   1   12   17   O3   C3   C3    179.974
   1   12   21   O3   C3   C2     90.000
  16   12   17   C3   C3   C3     90.000
  16   12   21   C3   C3   C2    179.974
  17   12   21   C3   C3   C2     90.000
  10   13   18   N3   C3   C3    120.001
  10   13   30   N3   C3   HC    159.996
  10   13   31   N3   C3   HC     79.997
  18   13   30   C3   C3   HC     80.004
  18   13   31   C3   C3   HC    160.002
  30   13   31   HC   C3   HC     79.999
  10   14   19   N3   C3   C3    120.001
  10   14   34   N3   C3   HC     80.004
  10   14   35   N3   C3   HC    160.002
  19   14   34   C3   C3   HC    159.996
  19   14   35   C3   C3   HC     79.997
  34   14   35   HC   C3   HC     79.999
  10   15   20   N3   C3   C3    120.001
  10   15   32   N3   C3   HC    160.002
  10   15   33   N3   C3   HC     80.004
  20   15   32   C3   C3   HC     79.997
  20   15   33   C3   C3   HC    159.996
  32   15   33   HC   C3   HC     79.999
  12   16   22   C3   C3   C2    120.001
  12   16   36   C3   C3   HC     79.995
  12   16   37   C3   C3   HC    160.002
  22   16   36   C2   C3   HC    160.004
  22   16   37   C2   C3   HC     79.997
  36   16   37   HC   C3   HC     80.007
  12   17   23   C3   C3   C2    120.001
  12   17   38   C3   C3   HC     80.004
  12   17   39   C3   C3   HC    159.993
  23   17   38   C2   C3   HC    159.996
  23   17   39   C2   C3   HC     80.006
  38   17   39   HC   C3   HC     79.990
   2   18   13   O3   C3   C3    120.001
   2   18   40   O3   C3   HC    159.996
   2   18   41   O3   C3   HC     79.997
  13   18   40   C3   C3   HC     80.004
  13   18   41   C3   C3   HC    160.002
  40   18   41   HC   C3   HC     79.999
  14   19   43   C3   C3   HC     90.000
  14   19   44   C3   C3   HC    179.974
  14   19   45   C3   C3   HC     90.000
  43   19   44   HC   C3   HC     90.000
  43   19   45   HC   C3   HC    179.974
  44   19   45   HC   C3   HC     90.000
  15   20   42   C3   C3   HC     90.000
  15   20   46   C3   C3   HC    179.974
  15   20   47   C3   C3   HC     90.000
  42   20   46   HC   C3   HC     90.000
  42   20   47   HC   C3   HC    179.974
  46   20   47   HC   C3   HC     90.000
   3   21    4   O3   C2   O2    119.998
   3   21   12   O3   C2   C3    120.001
   4   21   12   O2   C2   C3    120.001
   6   22    7   O3   C2   O2    119.999
   6   22   16   O3   C2   C3    120.001
   7   22   16   O2   C2   C3    120.001
   5   23    8   O3   C2   O2    120.001
   5   23   17   O3   C2   C3    119.998
   8   23   17   O2   C2   C3    120.001
   2   24    9   O3   C2   O2    120.001
   2   24   25   O3   C2  Car    120.001
   9   24   25   O2   C2  Car    119.998
  24   25   26   C2  Car  Car    119.998
  24   25   27   C2  Car  Car    120.001
  26   25   27  Car  Car  Car    120.001
  25   26   28  Car  Car  Car    119.998
  25   26   52  Car  Car   HC    120.000
  28   26   52  Car  Car   HC    120.002
  11   27   25  Nar  Car  Car    120.001
  11   27   53  Nar  Car   HC    120.002
  25   27   53  Car  Car   HC    119.998
  26   28   29  Car  Car  Car    119.998
  26   28   54  Car  Car   HC    120.002
  29   28   54  Car  Car   HC    120.000
  11   29   28  Nar  Car  Car    120.001
  11   29   55  Nar  Car   HC    120.001
  28   29   55  Car  Car   HC    119.998


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