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1-[4-hydroxy-5-(trityloxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
1-[4-hydroxy-5-(trityloxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione ID: AN-7533
CAS:7791-71-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C(C(O)CC1n1cc(c(=O)[nH]c1=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1	98082
FORMULA: C29H28N2O5
MASS: 484.5430
EXACT MASS: 484.1998220
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0886     0.0000 
   O   3    2.5876     3.1718     0.0000 
   O   4    2.9964     5.0069     3.4093     0.0000 
   O   5    4.6586     6.5815     6.4404     3.4641     0.0000 
   N   6    1.7821     3.8544     3.5202     1.7320     3.0000     0.0000 
   N   7    3.5129     5.5851     4.8530     1.7320     1.7320     1.7320 
   C   8    1.0001     1.7321     1.7819     3.3805     5.5614     2.5877 
   C   9    1.6181     2.6768     0.9999     2.8220     5.5614     2.5877 
   C  10    1.6181     3.3318     1.7820     1.8366     4.6586     1.7820 
   C  11    1.0001     3.0609     2.5876     2.0000     4.0000     1.0000 
   C  12    1.7820     1.0001     2.1755     4.3772     6.4404     3.5202 
   C  13    3.0883     0.9999     3.8233     5.9833     7.5409     4.8530 
   C  14    4.0882     1.9999     4.6016     6.9665     8.5097     5.8521 
   C  15    3.2637     1.4142     4.5684     6.2578     7.3414     4.9100 
   C  16    3.2286     1.4142     3.2195     5.8687     7.8636     4.9995 
   C  17    2.0886     3.9360     4.3155     2.6458     2.6458     1.0001 
   C  18    2.6767     4.7651     3.8543     1.0000     2.6457     1.0000 
   C  19    3.0883     4.8969     5.2268     3.0000     1.7321     1.7321 
   C  20    4.6586     2.6458     4.6266     7.3727     9.2266     6.4405 
   C  21    4.2493     2.3941     5.5053     7.2456     8.1554     5.8551 
   C  22    2.6492     1.5059     2.2196     5.0102     7.2952     4.3382 
   C  23    4.6797     2.6457     5.5229     7.6447     8.8460     6.3805 
   C  24    2.7130     1.5059     4.5478     5.6726     6.4273     4.1820 
   C  25    4.2089     2.3942     3.8147     6.7396     8.8556     5.9677 
   C  26    3.6779     5.6418     5.4574     2.6457     1.0000     2.0000 
   C  27    3.7046     5.2551     6.0458     4.0000     2.0000     2.6458 
   C  28    5.6461     3.6055     5.5645     8.3719    10.1823     7.4280 
   C  29    4.7086     3.1196     6.2897     7.6719     8.1573     6.1514 
   C  30    3.3022     2.5036     1.9169     5.1714     7.8224     4.8232 
   C  31    5.6635     3.6055     6.3293     8.6124     9.8388     7.3761 
   C  32    3.3873     2.5035     5.4713     6.2078     6.4296     4.5875 
   C  33    4.6477     3.1196     3.6469     6.8603     9.2947     6.3291 
   C  34    6.0880     3.9999     6.3474     8.9440    10.4649     7.8510 
   C  35    4.3451     3.1623     6.2749     7.2026     7.3454     5.5876 
   C  36    4.2656     3.1622     2.8038     6.1419     8.8191     5.8208 
   H  37    0.9750     1.1194     2.6037     3.9017     5.5694     2.7537 
   H  38    1.9419     2.1971     0.9750     3.6719     6.2972     3.2982 
   H  39    2.0015     3.8802     2.2972     1.2166     4.2026     1.5351 
   H  40    2.1990     3.7317     1.5351     1.8742     5.0316     2.2972 
   H  41    0.9751     2.9443     3.2982     2.5640     3.6926     0.9751 
   H  42    2.0509     1.5968     1.6410     4.2687     6.6409     3.6584 
   H  43    2.3986     1.0813     2.4209     4.9496     7.0571     4.1399 
   H  44    3.0317     3.7869     0.6200     3.2832     6.5101     3.6991 
   H  45    1.8744     3.5000     4.3267     3.1408     3.1408     1.4158 
   H  46    4.0544     6.1387     5.1675     1.8397     1.8396     2.2900 
   H  47    4.4846     2.6009     4.1530     7.0595     9.1179     6.2527 
   H  48    4.6606     2.6814     5.6612     7.6453     8.7142     6.3254 
   H  49    2.0303     1.2564     1.9888     4.4630     6.6754     3.7230 
   H  50    4.5200     2.6008     5.6554     7.5137     8.4850     6.1524 
   H  51    2.0961     1.2564     4.0565     5.0530     5.9256     3.5784 
   H  52    4.6315     2.6815     4.4214     7.2689     9.2406     6.4083 
   H  53    3.2905     4.7066     5.7394     4.0477     2.5559     2.5121 
   H  54    4.1622     5.5565     6.5787     4.6200     2.3716     3.2380 
   H  55    4.1700     5.8179     6.3977     4.0477     1.4956     2.9083 
   H  56    6.0495     4.0601     5.7210     8.6789    10.6389     7.8284 
   H  57    5.3279     3.6973     6.8584     8.2917     8.7170     6.7655 
   H  58    3.2276     2.8387     1.3880     4.7515     7.5811     4.5890 
   H  59    6.0758     4.0600     6.8896     9.0521    10.1018     7.7485 
   H  60    3.3253     2.8387     5.6074     5.9861     5.9296     4.3089 
   H  61    5.2675     3.6973     4.1857     7.4496     9.9146     6.9473 
   H  62    6.7080     4.6199     6.9166     9.5590    11.0743     8.4708 
   H  63    4.8015     3.7556     6.8363     7.5792     7.4564     5.9204 
   H  64    4.7149     3.7556     2.9512     6.3534     9.1838     6.1856 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.2636     0.0000 
   C   9    4.0554     1.0000     0.0000 
   C  10    3.0883     1.6180     1.0000     0.0000 
   C  11    2.6457     1.6181     1.6181     1.0000     0.0000 
   C  12    5.2268     1.0000     1.7820     2.5876     2.5877     0.0000 
   C  13    6.5828     2.6458     3.5129     4.2636     4.0554     1.7320 
   C  14    7.5812     3.6056     4.4177     5.2207     5.0522     2.6458 
   C  15    6.5976     3.1197     4.0855     4.6809     4.2637     2.3942 
   C  16    6.7186     2.5036     3.1607     4.0554     4.0884     1.5060 
   C  17    2.0000     3.0609     3.3318     2.6767     1.7321     3.8543 
   C  18    1.0000     3.3318     3.0609     2.0886     1.7320     4.3155 
   C  19    1.7321     4.0555     4.2637     3.5129     2.6458     4.8530 
   C  20    8.1697     4.0001     4.6586     5.5614     5.5615     3.0001 
   C  21    7.5170     4.1144     5.0709     5.6808     5.2479     3.3461 
   C  22    6.0134     1.7526     2.2286     3.1757     3.3694     0.8965 
   C  23    8.0837     4.3589     5.2445     5.9717     5.6743     3.4641 
   C  24    5.8090     2.8754     3.8752     4.2756     3.6809     2.4495 
   C  25    7.6761     3.4252     3.9577     4.9067     5.0343     2.4495 
   C  26    1.0000     4.5664     4.5664     3.6779     3.0000     5.4574 
   C  27    2.6458     4.7032     5.0581     4.3965     3.4641     5.3866 
   C  28    9.1588     5.0001     5.6461     6.5580     6.5580     4.0001 
   C  29    7.7266     4.7603     5.7501     6.2453     5.6809     4.1144 
   C  30    6.4005     2.3107     2.3700     3.3694     3.8237     1.7526 
   C  31    9.0823     5.2915     6.1384     6.9093     6.6539     4.3589 
   C  32    6.0777     3.7417     4.7294     5.0013     4.2756     3.4252 
   C  33    7.9830     3.7417     4.0390     5.0343     5.3490     2.8754 
   C  34    9.5789     5.5678     6.3140     7.1702     7.0484     4.5826 
   C  35    7.0651     4.6040     5.6028     5.9477     5.2577     4.1469 
   C  36    7.3993     3.2869     3.3600     4.3568     4.8218     2.6084 
   H  37    4.4856     0.8501     1.8444     2.2991     1.9419     0.9751 
   H  38    4.8548     0.9750     0.8500     1.8443     2.2990     1.2030 
   H  39    2.5634     2.1989     1.6116     0.6200     1.1202     3.1853 
   H  40    3.3786     2.0014     1.1202     0.6200     1.6116     2.8881 
   H  41    2.6655     1.9419     2.2991     1.8444     0.8500     2.7537 
   H  42    5.3068     1.0812     1.4934     2.4338     2.6729     0.6200 
   H  43    5.8438     1.5968     2.2510     3.1347     3.2017     0.6200 
   H  44    4.8560     2.3265     1.4157     1.9172     2.8491     2.7929 
   H  45    2.6200     2.8744     3.3269     2.8379     1.8397     3.5519 
   H  46    0.6200     4.7470     4.4416     3.4493     3.1407     5.7278 
   H  47    7.9678     3.7289     4.2865     5.2291     5.3308     2.7431 
   H  48    8.0122     4.4114     5.3269     6.0122     5.6599     3.5573 
   H  49    5.4074     1.1439     1.7533     2.6418     2.7617     0.3381 
   H  50    7.8246     4.3318     5.2701     5.9168     5.5200     3.5192 
   H  51    5.2271     2.3304     3.3237     3.6717     3.0609     2.0583 
   H  52    8.1310     3.9164     4.5169     5.4447     5.5039     2.9210 
   H  53    2.9083     4.2887     4.7410     4.1757     3.1995     4.9046 
   H  54    3.2380     5.1615     5.5838     4.9666     4.0130     5.7799 
   H  55    2.5121     5.1589     5.4275     4.6895     3.8121     5.8943 
   H  56    9.5527     5.3371     5.9041     6.8490     6.9270     4.3434 
   H  57    8.3288     5.3616     6.3469     6.8595     6.3009     4.6841 
   H  58    6.0848     2.2321     2.0314     3.0055     3.5945     1.9463 
   H  59    9.4336     5.7745     6.6527     7.3874     7.0737     4.8708 
   H  60    5.7006     3.8362     4.7911     4.9383     4.1274     3.6773 
   H  61    8.5964     4.3603     4.6319     5.6302     5.9655     3.4938 
   H  62   10.1984     6.1810     6.9138     7.7797     7.6676     5.1927 
   H  63    7.3158     5.1357     6.1297     6.4166     5.6746     4.7302 
   H  64    7.7042     3.7195     3.6493     4.6253     5.1866     3.1360 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0001     1.4142     0.0000 
   C  16    1.0000     1.4142     2.0001     0.0000 
   C  17    4.8968     5.8707     4.7483     5.2356     0.0000 
   C  18    5.7644     6.7640     5.8821     5.8188     1.7321     0.0000 
   C  19    5.8381     6.7962     5.6103     6.2203     1.0000     2.0000 
   C  20    1.7321     1.0000     2.3942     1.5060     6.5815     7.2934 
   C  21    1.7321     1.5060     0.9999     2.6458     5.6165     6.8383 
   C  22    1.7320     2.3941     2.6458     1.0000     4.7341     5.0689 
   C  23    1.7320     1.0000     1.5059     2.3941     6.2532     7.3371 
   C  24    1.7320     2.3941     1.0000     2.6458     3.8877     5.1773 
   C  25    1.7320     1.5060     2.6458     1.0000     6.2325     6.7567 
   C  26    6.6152     7.5956     6.4782     6.8961     1.7321     1.7320 
   C  27    6.1247     7.0290     5.7371     6.6415     1.7320     3.0000 
   C  28    2.6458     1.7321     3.1197     2.5036     7.5368     8.2895 
   C  29    2.6458     2.5036     1.7320     3.6055     5.7544     7.1507 
   C  30    2.6457     3.1196     3.6055     1.7320     5.3707     5.4152 
   C  31    2.6458     1.7320     2.5036     3.1196     7.2518     8.3280 
   C  32    2.6458     3.1196     1.7320     3.6056     4.0843     5.5834 
   C  33    2.6458     2.5036     3.6056     1.7320     6.7288     7.0202 
   C  34    3.0000     2.0000     3.1622     3.1623     7.8383     8.7634 
   C  35    3.0001     3.1623     2.0000     4.0001     5.0676     6.5832 
   C  36    2.9999     3.1622     4.0000     1.9999     6.3464     6.4123 
   H  37    2.1169     3.1160     2.3872     2.2944     2.9442     3.6481 
   H  38    2.8851     3.7176     3.5972     2.3891     3.9207     3.8699 
   H  39    4.8339     5.8032     5.1932     4.6652     2.5191     1.5714 
   H  40    4.6109     5.5314     5.1192     4.2797     3.2404     2.3948 
   H  41    3.9345     4.9287     3.9413     4.1746     1.1194     1.9689 
   H  42    2.1828     2.9967     2.9527     1.6768     4.1333     4.3500 
   H  43    1.4156     2.1997     2.2716     0.9207     4.4612     4.9257 
   H  44    4.4415     5.2072     5.1867     3.8149     4.5737     3.8749 
   H  45    4.4276     5.3812     4.2032     4.8519     0.6200     2.2901 
   H  46    7.1384     8.1382     7.1872     7.2290     2.6200     1.4158 
   H  47    1.8397     1.4158     2.6815     1.2564     6.4858     7.0574 
   H  48    1.8397     1.2564     1.4157     2.6009     6.1463     7.2951 
   H  49    1.8396     2.6814     2.6009     1.4158     4.1168     4.4728 
   H  50    1.8397     1.4158     1.2563     2.6815     5.9363     7.1305 
   H  51    1.8397     2.6815     1.4158     2.6009     3.3405     4.5702 
   H  52    1.8397     1.2564     2.6009     1.4158     6.6006     7.2346 
   H  53    5.5510     6.4402     5.1329     6.1059     1.5200     3.0634 
   H  54    6.3750     7.2393     5.9000     6.9622     2.2900     3.6200 
   H  55    6.7064     7.6227     6.3443     7.1905     2.1114     3.0634 
   H  56    3.1408     2.2901     3.6974     2.8388     7.9946     8.6576 
   H  57    3.1408     2.8388     2.2900     4.0601     6.3495     7.7652 
   H  58    3.1407     3.6973     4.0601     2.2900     5.2315     5.0879 
   H  59    3.1408     2.2901     2.8387     3.6973     7.5556     8.7173 
   H  60    3.1408     3.6973     2.2900     4.0601     3.7010     5.2883 
   H  61    3.1408     2.8388     4.0602     2.2901     7.3477     7.6302 
   H  62    3.6200     2.6200     3.7555     3.7555     8.4513     9.3832 
   H  63    3.6201     3.7556     2.6200     4.6201     5.3176     6.9045 
   H  64    3.6200     3.7556     4.6201     2.6200     6.7742     6.7078 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.5410     0.0000 
   C  21    6.4256     2.4496     0.0000 
   C  22    5.7340     2.4495     3.4641     0.0000 
   C  23    7.1145     1.7320     0.8966     3.3460     0.0000 
   C  24    4.6962     3.3461     1.7320     2.9999     2.4495     0.0000 
   C  25    7.2189     0.8966     3.0001     1.7320     2.4495     3.4641 
   C  26    1.0001     8.2813     7.3327     6.3050     7.9836     5.6009 
   C  27    1.0000     7.8551     6.4460     6.2826     7.2116     4.7623 
   C  28    8.4836     1.0000     2.8755     3.4253     2.0000     4.1144 
   C  29    6.4560     3.4252     0.9999     4.3588     1.7527     2.0000 
   C  30    6.3629     2.8754     4.3589     1.0000     4.1143     3.9999 
   C  31    8.1068     2.0000     1.7527     4.1144     1.0000     3.4252 
   C  32    4.7377     4.1144     2.0000     3.9999     2.8754     1.0000 
   C  33    7.7280     1.7527     4.0001     2.0000     3.4252     4.3589 
   C  34    8.7405     1.7320     2.6084     4.1468     1.7320     4.1468 
   C  35    5.6797     4.1469     1.7320     4.5826     2.6085     1.7321 
   C  36    7.3422     2.6084     4.5826     1.7320     4.1468     4.5825 
   H  37    3.9345     3.6927     3.3866     1.8691     3.7432     2.0360 
   H  38    4.8953     3.8649     4.5433     1.4162     4.6043     3.5852 
   H  39    3.2323     6.1709     6.1914     3.7946     6.5258     4.7124 
   H  40    4.0224     5.7748     6.1153     3.3354     6.3388     4.7916 
   H  41    2.1169     5.5695     4.8811     3.6243     5.4201     3.2085 
   H  42    5.1307     3.1671     3.8703     0.7420     3.8917     3.0676 
   H  43    5.4580     2.4267     3.1348     0.4250     3.1021     2.5786 
   H  44    5.4300     5.1925     6.1253     2.8170     6.1363     5.1436 
   H  45    1.4158     6.1383     5.0431     4.4468     5.7088     3.3111 
   H  46    2.2901     8.6965     8.1158     6.4844     8.6664     6.4143 
   H  47    7.4663     0.6200     2.9210     2.0584     2.2900     3.5573 
   H  48    6.9823     2.0584     0.6200     3.5191     0.3383     2.2900 
   H  49    5.1168     2.9210     3.5191     0.6200     3.5573     2.7430 
   H  50    6.7543     2.2901     0.3382     3.5573     0.6200     2.0583 
   H  51    4.1946     3.5574     2.2901     2.7430     2.9210     0.6200 
   H  52    7.5724     0.3382     2.7431     2.2901     2.0583     3.5192 
   H  53    1.1766     7.2831     5.8292     5.8006     6.6010     4.1527 
   H  54    1.6199     8.1059     6.5359     6.6755     7.3400     4.9063 
   H  55    1.1766     8.4339     7.0632     6.7869     7.8237     5.3742 
   H  56    8.9563     1.4158     3.4938     3.6774     2.6200     4.6841 
   H  57    7.0277     3.6773     1.4158     4.8707     1.9465     2.6200 
   H  58    6.2054     3.4937     4.8707     1.4158     4.6840     4.3432 
   H  59    8.3720     2.6200     1.9464     4.6840     1.4158     3.6773 
   H  60    4.2696     4.6841     2.6200     4.3432     3.4938     1.4158 
   H  61    8.3467     1.9464     4.3434     2.6200     3.6773     4.8708 
   H  62    9.3481     2.2900     3.1360     4.7301     2.2900     4.7301 
   H  63    5.8418     4.7302     2.2900     5.1927     3.1360     2.2901 
   H  64    7.7621     3.1360     5.1928     2.2901     4.7301     5.1927 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.8837     0.0000 
   C  27    7.6383     1.7321     0.0000 
   C  28    1.7527     9.2473     8.7521     0.0000 
   C  29    4.0000     7.4145     6.3210     3.7416     0.0000 
   C  30    1.9999     6.8226     7.0049     3.7417     5.2914     0.0000 
   C  31    2.8754     8.9817     8.1794     1.7320     2.3108     4.7602 
   C  32    4.3589     5.7074     4.5915     4.7603     1.7321     4.9999 
   C  33    1.0000     8.3034     8.2426     2.3109     5.0000     1.7320 
   C  34    2.6085     9.5685     8.8993     1.0000     3.2868     4.6039 
   C  35    4.5826     6.6616     5.4516     4.6040     1.0001     5.5677 
   C  36    1.7320     7.8195     7.9563     3.2870     5.5677     1.0000 
   H  37    3.2889     4.6050     4.4233     4.6759     3.9606     2.6974 
   H  38    3.1295     5.2974     5.6088     4.8409     5.3158     1.5458 
   H  39    5.5250     3.2496     4.1757     7.1687     6.7034     3.9745 
   H  40    5.0559     4.0789     4.9399     6.7590     6.7337     3.3436 
   H  41    5.1639     2.7216     2.7899     6.5445     5.1844     4.2524 
   H  42    2.4738     5.6447     5.7467     4.1528     4.6832     1.2638 
   H  43    1.8326     6.0757     5.9627     3.4240     3.9979     1.4228 
   H  44    4.3587     5.5512     6.3024     6.1114     6.9060     2.4004 
   H  45    5.8518     2.2901     1.8397     7.0734     5.1474     5.1683 
   H  46    8.1713     1.4157     3.1408     9.6904     8.3406     6.8080 
   H  47    0.3383     8.1520     7.8559     1.4158     3.9164     2.3304 
   H  48    2.7431     7.8716     7.0371     2.3304     1.4157     4.3317 
   H  49    2.2901     5.6858     5.6806     3.9164     4.3317     1.4158 
   H  50    2.9210     7.6560     6.7830     2.6200     1.1439     4.4113 
   H  51    3.5192     5.0672     4.3530     4.4114     2.6200     3.7288 
   H  52    0.6200     8.2834     7.9274     1.1439     3.7289     2.6199 
   H  53    7.0981     2.1115     0.6201     8.1673     5.7020     6.5662 
   H  54    7.9505     2.2901     0.6200     8.9706     6.3158     7.4426 
   H  55    8.1897     1.5201     0.6200     9.3412     6.9400     7.4692 
   H  56    1.9465     9.6895     9.2653     0.6200     4.3603     3.8362 
   H  57    4.3434     7.9947     6.8508     3.8363     0.6200     5.7744 
   H  58    2.6199     6.5829     6.9150     4.3603     5.7744     0.6200 
   H  59    3.4938     9.2759     8.3750     2.2900     2.2321     5.3615 
   H  60    4.8708     5.2564     4.0449     5.3616     2.2901     5.3370 
   H  61    1.4158     8.9231     8.8538     2.2322     5.3371     2.2901 
   H  62    3.1360    10.1822     9.4899     1.4157     3.7194     5.1355 
   H  63    5.1928     6.8373     5.5094     5.1356     1.4158     6.1809 
   H  64    2.2900     8.1843     8.4189     3.7195     6.1809     1.4158 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.7417     0.0000 
   C  33    3.7417     5.2915     0.0000 
   C  34    0.9999     4.6039     3.2870     0.0000 
   C  35    3.2870     1.0000     5.5678     4.2426     0.0000 
   C  36    4.6039     5.5677     1.0000     4.2426     6.0000     0.0000 
   H  37    4.7159     2.8918     3.8210     5.1152     3.7594     3.5818 
   H  38    5.4495     4.5243     3.1903     5.5510     5.3077     2.5447 
   H  39    7.4764     5.3674     5.6501     7.7652     6.3383     4.9557 
   H  40    7.2468     5.5592     5.0614     7.4342     6.4882     4.2925 
   H  41    6.4179     3.6534     5.6226     6.9221     4.6518     5.2270 
   H  42    4.7287     4.0451     2.6770     4.8384     4.7565     2.2147 
   H  43    3.9317     3.5784     2.2809     4.0630     4.1800     2.1296 
   H  44    6.9312     6.0522     4.1018     6.9202     6.8738     3.1948 
   H  45    6.7041     3.4679     6.4172     7.3256     4.4489     6.1167 
   H  46    9.6633     6.6964     8.4304    10.1379     7.6846     7.8013 
   H  47    2.6200     4.4114     1.1439     2.2900     4.5610     1.9916 
   H  48    1.1439     2.6200     3.7289     1.9916     2.2901     4.4186 
   H  49    4.4113     3.7288     2.6200     4.5609     4.4186     2.2901 
   H  50    1.4158     2.3304     3.9164     2.2900     1.9917     4.5609 
   H  51    3.9164     1.4158     4.3318     4.5609     2.2901     4.4186 
   H  52    2.3304     4.3318     1.4158     1.9917     4.4187     2.2900 
   H  53    7.5654     3.9720     7.7363     8.2946     4.8385     7.4977 
   H  54    8.2850     4.6088     8.6047     9.0520     5.3990     8.3744 
   H  55    8.7942     5.2111     8.7634     9.5059     6.0659     8.4354 
   H  56    2.2901     5.3616     2.2322     1.4158     5.2233     3.2322 
   H  57    2.2322     2.2901     5.3371     3.2321     1.4158     5.9770 
   H  58    5.3615     5.3370     2.2901     5.2232     5.9770     1.4158 
   H  59    0.6200     3.8362     4.3603     1.4157     3.2322     5.2232 
   H  60    4.3603     0.6200     5.7745     5.2232     1.4158     5.9769 
   H  61    3.8362     5.7745     0.6200     3.2322     5.9771     1.4158 
   H  62    1.4157     5.1356     3.7195     0.6200     4.7015     4.7015 
   H  63    3.7195     1.4158     6.1810     4.7015     0.6200     6.6200 
   H  64    5.1356     6.1810     1.4157     4.7015     6.6200     0.6201 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.7047     0.0000 
   H  39    2.8073     2.4599     0.0000 
   H  40    2.7733     1.9265     0.8297     0.0000 
   H  41    1.8840     2.8201     1.9266     2.4600     0.0000 
   H  42    1.4587     0.7213     3.0529     2.6077     3.0141     0.0000 
   H  43    1.5401     1.5179     3.7447     3.3712     3.3673     0.7970 
   H  44    3.1678     1.5903     2.3077     1.4801     3.6309     2.2601 
   H  45    2.5967     3.8020     2.8108     3.4410     1.0312     3.9083 
   H  46    5.0294     5.2663     2.8750     3.6501     3.2470     5.7637 
   H  47    3.5486     3.4621     5.8464     5.3880     5.4305     2.7987 
   H  48    3.7491     4.7244     6.5506     6.4058     5.3570     4.0217 
   H  49    1.2942     1.0472     3.2544     2.8734     3.0053     0.3522 
   H  50    3.6335     4.7045     6.4406     6.3324     5.1800     4.0148 
   H  51    1.4806     3.1149     4.0969     4.2006     2.6035     2.6744 
   H  52    3.6796     3.7032     6.0594     5.6254     5.5634     3.0242 
   H  53    3.9322     5.2249     4.0388     4.7528     2.4423     5.3027 
   H  54    4.8066     6.0917     4.7722     5.5231     3.2917     6.1793 
   H  55    4.9435     6.0320     4.3965     5.1945     3.2203     6.2208 
   H  56    5.0914     5.0745     7.4662     7.0010     6.9732     4.4183 
   H  57    4.5703     5.8871     7.3216     7.3420     5.8002     5.2382 
   H  58    2.7933     1.3109     3.5854     2.8888     4.1287     1.3490 
   H  59    5.1509     5.9914     7.9401     7.7513     6.7799     5.2732 
   H  60    3.0040     4.6947     5.2422     5.5241     3.4240     4.2914 
   H  61    4.4348     3.7863     6.2435     5.6333     6.2423     3.2927 
   H  62    5.7351     6.1405     8.3771     8.0336     7.5408     5.4321 
   H  63    4.2863     5.8752     6.7744     6.9747     5.0156     5.3442 
   H  64    4.0987     2.8876     5.2010     4.4816     5.6580     2.6793 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.0358     0.0000 
   H  45    4.1364     4.6602     0.0000 
   H  46    6.3397     5.1020     3.2400     0.0000 
   H  47    2.1323     4.6959     6.0869     8.4706     0.0000 
   H  48    3.2447     6.2785     5.5868     8.6028     2.6017     0.0000 
   H  49    0.4983     2.6085     3.8422     5.8885     2.6017     3.6793 
   H  50    3.2553     6.2749     5.3674     8.4205     2.8059     0.3011 
   H  51    2.3195     4.6365     2.7879     5.8273     3.6670     2.8059 
   H  52    2.3230     4.9725     6.1809     8.6444     0.3011     2.3801 
   H  53    5.4634     6.0466     1.4244     3.4624     7.3053     6.4224 
   H  54    6.3350     6.8607     2.2901     3.7058     8.1499     7.1415 
   H  55    6.4829     6.6066     2.3470     2.9170     8.4160     7.6525 
   H  56    3.7416     6.2353     7.5540    10.0675     1.6200     2.9502 
   H  57    4.5278     7.4767     5.7389     8.9443     4.2184     1.6200 
   H  58    1.7986     1.8119     5.0990     6.4531     2.9501     4.8860 
   H  59    4.4776     7.4967     6.9873    10.0254     3.2400     1.4231 
   H  60    3.9183     6.1627     3.0813     6.3205     4.9470     3.2400 
   H  61    2.8954     4.6049     7.0314     9.0385     1.4231     4.0001 
   H  62    4.6637     7.4802     7.9340    10.7579     2.8059     2.5162 
   H  63    4.7869     7.4284     4.6985     7.9354     5.1620     2.8059 
   H  64    2.7024     3.2378     6.5833     8.0717     2.5162     5.0104 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.6670     0.0000 
   H  51    2.3799     2.6017     0.0000 
   H  52    2.8059     2.6017     3.6794     0.0000 
   H  53    5.2104     6.1665     3.7598     7.3662     0.0000 
   H  54    6.0867     6.8742     4.5599     8.2011     0.8769     0.0000 
   H  55    6.1773     7.4000     4.9527     8.4966     1.2400     0.8768 
   H  56    4.2184     3.2400     4.9470     1.4231     8.6891     9.5048 
   H  57    4.8860     1.4231     3.2400     4.0001     6.2346     6.8129 
   H  58    1.6200     4.9469     3.9999     3.2400     6.5181     7.3887 
   H  59    4.9469     1.6200     4.2184     2.9501     7.7562     8.4365 
   H  60    3.9999     2.9501     1.6200     4.8860     3.4291     4.0258 
   H  61    3.2400     4.2184     4.8860     1.6200     8.3426     9.2089 
   H  62    5.1620     2.8059     5.1620     2.5162     8.8823     9.6290 
   H  63    5.0104     2.5163     2.8060     5.0105     4.9118     5.3870 
   H  64    2.8060     5.1620     5.0104     2.8059     7.9819     8.8584 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    9.8467     0.0000 
   H  57    7.4675     4.4418     0.0000 
   H  58    7.3427     4.4417     6.2815     0.0000 
   H  59    8.9938     2.8059     1.9899     5.9580     0.0000 
   H  60    4.6618     5.9580     2.8059     5.6199     4.4417     0.0000 
   H  61    9.3781     1.9899     5.6200     2.8059     4.4417     6.2815 
   H  62   10.0988     1.6200     3.5793     5.7555     1.6200     5.7555 
   H  63    6.1114     5.7556     1.6200     6.5812     3.5793     1.6200 
   H  64    8.8776     3.5793     6.5813     1.6201     5.7555     6.5813 

              H  61      H  62      H  63      H  64
              --------------------------------------------
   H  61    0.0000 
   H  62    3.5793     0.0000 
   H  63    6.5813     5.1194     0.0000 
   H  64    1.6200     5.1194     7.2400     0.0000 



ATOMIC CHARGES
   O   1   -0.3483298897
   O   2   -0.3568771725
   O   3   -0.3889983837
   O   4   -0.2463962402
   O   5   -0.2674397050
   N   6   -0.2737053467
   N   7   -0.2746535450
   C   8    0.1103451005
   C   9    0.0876524801
   C  10    0.0213761004
   C  11    0.1422189318
   C  12    0.0783644630
   C  13    0.1444934158
   C  14   -0.0070042898
   C  15   -0.0070042898
   C  16   -0.0070042898
   C  17    0.0198836180
   C  18    0.3313341326
   C  19    0.0302286907
   C  20   -0.0551846009
   C  21   -0.0551846009
   C  22   -0.0551846009
   C  23   -0.0551846009
   C  24   -0.0551846009
   C  25   -0.0551846009
   C  26    0.2568332386
   C  27   -0.0331857335
   C  28   -0.0613909416
   C  29   -0.0613909416
   C  30   -0.0613909416
   C  31   -0.0613909416
   C  32   -0.0613909416
   C  33   -0.0613909416
   C  34   -0.0617389239
   C  35   -0.0617389239
   C  36   -0.0617389239
   H  37    0.0645701140
   H  38    0.0621238069
   H  39    0.0334598308
   H  40    0.0334598308
   H  41    0.0840079474
   H  42    0.0587065829
   H  43    0.0587065829
   H  44    0.2098917869
   H  45    0.0815553581
   H  46    0.1734380846
   H  47    0.0621401580
   H  48    0.0621401580
   H  49    0.0621401580
   H  50    0.0621401580
   H  51    0.0621401580
   H  52    0.0621401580
   H  53    0.0279652786
   H  54    0.0279652786
   H  55    0.0279652786
   H  56    0.0617678221
   H  57    0.0617678221
   H  58    0.0617678221
   H  59    0.0617678221
   H  60    0.0617678221
   H  61    0.0617678221
   H  62    0.0617583663
   H  63    0.0617583663
   H  64    0.0617583663


BOND ANGLES
   8    1   11   C3   O3   C3    107.994
  12    2   13   C3   O3   C3    119.999
   9    3   44   C3   O3   HO    119.997
  11    6   17   C3  Nar  Car    119.998
  11    6   18   C3  Nar  Car    120.001
  17    6   18  Car  Nar  Car    120.001
  18    7   26  Car  Nar  Car    120.001
  18    7   46  Car  Nar   HC    120.002
  26    7   46  Car  Nar   HC    119.998
   1    8    9   O3   C3   C3    108.004
   1    8   12   O3   C3   C3    125.995
   1    8   37   O3   C3   HC     62.995
   9    8   12   C3   C3   C3    126.001
   9    8   37   C3   C3   HC    170.999
  12    8   37   C3   C3   HC     63.000
   3    9    8   O3   C3   C3    125.997
   3    9   10   O3   C3   C3    126.005
   3    9   38   O3   C3   HC     62.999
   8    9   10   C3   C3   C3    107.998
   8    9   38   C3   C3   HC     62.998
  10    9   38   C3   C3   HC    170.996
   9   10   11   C3   C3   C3    108.003
   9   10   39   C3   C3   HC    167.997
   9   10   40   C3   C3   HC     83.996
  11   10   39   C3   C3   HC     84.000
  11   10   40   C3   C3   HC    168.001
  39   10   40   HC   C3   HC     84.000
   1   11    6   O3   C3  Nar    125.998
   1   11   10   O3   C3   C3    108.001
   1   11   41   O3   C3   HC     62.997
   6   11   10  Nar   C3   C3    126.001
   6   11   41  Nar   C3   HC     63.001
  10   11   41   C3   C3   HC    170.998
   2   12    8   O3   C3   C3    120.003
   2   12   42   O3   C3   HC    159.995
   2   12   43   O3   C3   HC     79.998
   8   12   42   C3   C3   HC     80.002
   8   12   43   C3   C3   HC    159.999
  42   12   43   HC   C3   HC     79.997
   2   13   14   O3   C3  Car    179.974
   2   13   15   O3   C3  Car     89.999
   2   13   16   O3   C3  Car     90.005
  14   13   15  Car   C3  Car     89.997
  14   13   16  Car   C3  Car     90.000
  15   13   16  Car   C3  Car    179.974
  13   14   20   C3  Car  Car    120.002
  13   14   23   C3  Car  Car    120.003
  20   14   23  Car  Car  Car    119.995
  13   15   21   C3  Car  Car    120.003
  13   15   24   C3  Car  Car    119.994
  21   15   24  Car  Car  Car    120.003
  13   16   22   C3  Car  Car    119.994
  13   16   25   C3  Car  Car    120.003
  22   16   25  Car  Car  Car    120.003
   6   17   19  Nar  Car  Car    119.998
   6   17   45  Nar  Car   HC    120.000
  19   17   45  Car  Car   HC    120.002
   4   18    6   O2  Car  Nar    119.999
   4   18    7   O2  Car  Nar    120.001
   6   18    7  Nar  Car  Nar    120.001
  17   19   26  Car  Car  Car    119.998
  17   19   27  Car  Car   C3    120.001
  26   19   27  Car  Car   C3    120.001
  14   20   28  Car  Car  Car    120.002
  14   20   47  Car  Car   HC    119.996
  28   20   47  Car  Car   HC    120.002
  15   21   29  Car  Car  Car    120.004
  15   21   48  Car  Car   HC    119.998
  29   21   48  Car  Car   HC    119.997
  16   22   30  Car  Car  Car    119.994
  16   22   49  Car  Car   HC    120.004
  30   22   49  Car  Car   HC    120.002
  14   23   31  Car  Car  Car    120.003
  14   23   50  Car  Car   HC    120.000
  31   23   50  Car  Car   HC    119.997
  15   24   32  Car  Car  Car    119.997
  15   24   51  Car  Car   HC    120.006
  32   24   51  Car  Car   HC    119.997
  16   25   33  Car  Car  Car    120.003
  16   25   52  Car  Car   HC    120.000
  33   25   52  Car  Car   HC    119.997
   5   26    7   O2  Car  Nar    120.001
   5   26   19   O2  Car  Car    119.998
   7   26   19  Nar  Car  Car    120.001
  19   27   53  Car   C3   HC     89.996
  19   27   54  Car   C3   HC    179.974
  19   27   55  Car   C3   HC     89.999
  53   27   54   HC   C3   HC     90.005
  53   27   55   HC   C3   HC    179.974
  54   27   55   HC   C3   HC     90.000
  20   28   34  Car  Car  Car    119.997
  20   28   56  Car  Car   HC    119.997
  34   28   56  Car  Car   HC    120.006
  21   29   35  Car  Car  Car    119.999
  21   29   57  Car  Car   HC    120.010
  35   29   57  Car  Car   HC    119.991
  22   30   36  Car  Car  Car    120.003
  22   30   58  Car  Car   HC    119.997
  36   30   58  Car  Car   HC    120.000
  23   31   34  Car  Car  Car    120.000
  23   31   59  Car  Car   HC    120.002
  34   31   59  Car  Car   HC    119.998
  24   32   35  Car  Car  Car    120.002
  24   32   60  Car  Car   HC    120.002
  35   32   60  Car  Car   HC    119.996
  25   33   36  Car  Car  Car    119.994
  25   33   61  Car  Car   HC    120.002
  36   33   61  Car  Car   HC    120.004
  28   34   31  Car  Car  Car    120.003
  28   34   62  Car  Car   HC    119.993
  31   34   62  Car  Car   HC    120.003
  29   35   32  Car  Car  Car    119.995
  29   35   63  Car  Car   HC    120.000
  32   35   63  Car  Car   HC    120.006
  30   36   33  Car  Car  Car    120.003
  30   36   64  Car  Car   HC    120.006
  33   36   64  Car  Car   HC    119.991


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


CHIRAL ATOMS
  61   33   36   64      0.026
  61   33   36   64      0.026
  61   33   36   64      0.026