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3-(tert-butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
3-(tert-butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid ID: AN-7795
CAS:162558-25-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)O	3605438
FORMULA: C23H26N2O6
MASS: 426.4623
EXACT MASS: 426.1790866
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.0828     0.0000 
   O   3    1.7320     5.2915     0.0000 
   O   4    4.0000     3.0000     2.6457     0.0000 
   O   5    5.2915     1.7320     5.0000     3.4641     0.0000 
   O   6    2.6457     4.5826     1.0000     1.7320     4.5826     0.0000 
   N   7    1.7320     4.3589     1.7320     2.6457     3.6056     2.0000 
   N   8    4.3589     1.7321     3.6055     1.7320     1.7321     2.9999 
   C   9    1.7320     7.8102     3.0000     5.5678     7.0000     4.0000 
   C  10    2.0886     8.0389     3.6779     6.0881     7.0327     4.6586 
   C  11    2.6767     8.7083     3.6779     6.3141     7.9670     4.6586 
   C  12    3.0609     9.0387     4.5664     7.0484     8.0135     5.5614 
   C  13    3.3318     9.4142     4.5664     7.1702     8.5367     5.5614 
   C  14    1.0000     6.9282     2.0000     4.5826     6.2450     3.0000 
   C  15    3.2683     9.0595     3.8195     6.4441     8.4951     4.7223 
   C  16    2.0885     7.5361     3.8195     5.9335     6.3692     4.7223 
   C  17    3.8369     9.5981     5.4539     7.8301     8.4321     6.4337 
   C  18    4.3390    10.4184     5.4539     8.0880     9.5721     6.4337 
   C  19    3.1059     8.1780     4.8370     6.8293     6.8651     5.7136 
   C  20    4.2897    10.0946     4.8370     7.4428     9.5344     5.7136 
   C  21    4.7436    10.7343     5.5701     8.2110    10.0350     6.5005 
   C  22    3.8551     9.2014     5.5701     7.7318     7.9058     6.5004 
   C  23    6.9282     1.0000     6.2450     4.0000     2.0000     5.5677 
   C  24    1.0000     5.1962     1.0000     3.0000     4.5826     1.7320 
   C  25    2.6457     3.4641     2.0000     1.7320     3.0000     1.7320 
   C  26    3.4641     2.6458     2.9999     2.0000     2.0000     2.6457 
   C  27    7.8102     2.0000     7.2111     5.0000     2.6457     6.5574 
   C  28    7.4785     1.4142     6.5927     4.1231     2.9093     5.8079 
   C  29    6.4863     1.4142     6.0445     4.1231     1.2393     5.5016 
   C  30    3.0000     3.6056     1.7320     1.0000     3.6055     1.0000 
   C  31    5.1962     1.0000     4.5826     2.6458     1.0000     4.0000 
   H  32    1.2583     7.3224     2.7742     5.2280     6.4424     3.7594 
   H  33    1.0813     6.5470     1.4332     4.0630     5.9981     2.4267 
   H  34    1.5968     7.3422     2.1944     4.8385     6.7558     3.1671 
   H  35    3.1407     8.7008     3.4169     5.9978     8.2397     4.2664 
   H  36    1.7040     6.9184     3.4168     5.3864     5.7527     4.2664 
   H  37    4.7842    10.8645     5.9928     8.6126     9.9505     6.9811 
   H  38    4.4126    10.2160     5.9928     8.4119     9.0512     6.9811 
   H  39    4.7128    10.3641     5.0757     7.6259     9.8926     5.8948 
   H  40    3.3698     7.9998     5.0756     6.8775     6.6024     5.8947 
   H  41    5.3634    11.3456     6.1613     8.7968    10.6548     7.0793 
   H  42    4.4379     9.6145     6.1613     8.2651     8.2566     7.0793 
   H  43    2.6009     3.5191     2.3716     2.2901     2.7430     2.2901 
   H  44    1.8397     4.4726     2.2901     3.1408     3.4849     2.6200 
   H  45    3.1022     3.1512     2.9561     2.5068     2.1943     2.8113 
   H  46    3.8917     2.4060     3.5888     2.5068     1.4332     3.2656 
   H  47    7.5557     2.0938     7.0877     5.0382     2.2883     6.5046 
   H  48    8.3704     2.6199     7.8143     5.6199     3.1407     7.1724 
   H  49    8.1043     2.0938     7.3845     5.0383     3.0874     6.6676 
   H  50    7.9845     1.9037     7.1615     4.7269     3.1762     6.3981 
   H  51    7.8643     1.9037     6.8728     4.3156     3.4980     6.0357 
   H  52    6.9909     1.0697     6.0339     3.5248     2.7583     5.2246 
   H  53    5.9175     1.0698     5.4296     3.5249     0.8248     4.8819 
   H  54    6.2770     1.9038     6.0010     4.3156     1.0062     5.5514 
   H  55    7.0637     1.9037     6.6603     4.7270     1.7777     6.1214 
   H  56    4.4726     1.8397     3.4849     1.2347     2.2901     2.7430 
   H  57    4.3433     3.3533     2.8292     0.6201     4.0131     1.8397 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.6457     0.0000 
   C   9    3.4641     6.0827     0.0000 
   C  10    3.7046     6.3452     1.0000     0.0000 
   C  11    4.3965     6.9764     1.0001     1.6181     0.0000 
   C  12    4.7031     7.3449     1.6181     1.0000     1.6181     0.0000 
   C  13    5.0580     7.6905     1.6181     1.6180     1.0001     1.0000 
   C  14    2.6457     5.1961     1.0000     1.7820     1.7821     2.5877 
   C  15    4.8897     7.3380     1.8588     2.6437     1.0416     2.6084 
   C  16    3.3569     5.9065     1.8587     1.0416     2.6437     1.7760 
   C  17    5.3516     7.9502     2.6083     1.7760     2.6437     1.0416 
   C  18    6.0704     8.6902     2.6083     2.6437     1.7760     1.8588 
   C  19    4.2002     6.6246     2.7661     1.8001     3.3792     2.0693 
   C  20    5.9289     8.3755     2.7661     3.3792     1.8001     3.0557 
   C  21    6.4549     9.0034     3.0557     3.3792     2.0693     2.7661 
   C  22    5.1368     7.6250     3.0556     2.0693     3.3792     1.8000 
   C  23    5.1962     2.6458     8.6602     8.8210     9.5825     9.8169 
   C  24    1.0000     3.4641     2.6457     3.0883     3.5129     4.0554 
   C  25    1.0000     1.7320     4.3589     4.6797     5.2445     5.6743 
   C  26    1.7320     1.0000     5.1961     5.3932     6.1232     6.3930 
   C  27    6.0828     3.6056     9.5394     9.6435    10.4792    10.6322 
   C  28    5.7616     3.1196     9.2011     9.4497    10.0843    10.4497 
   C  29    4.7754     2.5036     8.2061     8.2658     9.1627     9.2491 
   C  30    1.7320     2.0000     4.5826     5.0881     5.3565     6.0500 
   C  31    3.4641     1.0001     6.9282     7.1027     7.8523     8.1007 
   H  32    2.9635     5.6052     0.6199     0.9063     1.6153     1.8211 
   H  33    2.4059     4.8211     1.5967     2.3986     2.2510     3.2017 
   H  34    3.1512     5.6148     1.0812     2.0508     1.4934     2.6729 
   H  35    4.6513     6.9952     2.0230     2.9362     1.4558     3.0737 
   H  36    2.7776     5.2965     2.0229     1.4558     2.9362     2.3300 
   H  37    6.5062     9.1430     3.0736     2.9362     2.3300     2.0230 
   H  38    5.9578     8.5640     3.0736     2.3300     2.9362     1.4558 
   H  39    6.2941     8.6607     3.2870     3.9632     2.3594     3.6742 
   H  40    4.2317     6.5150     3.2869     2.3594     3.9632     2.6893 
   H  41    7.0734     9.6153     3.6741     3.9631     2.6892     3.2869 
   H  42    5.6472     8.0772     3.6740     2.6892     3.9631     2.3593 
   H  43    0.8743     1.8397     4.3318     4.5201     5.2701     5.5200 
   H  44    0.6201     2.8292     3.5192     3.5883     4.4965     4.5840 
   H  45    1.4156     1.5967     4.8211     4.9296     5.7789     5.9252 
   H  46    2.1828     1.0813     5.6147     5.7228     6.5677     6.7168 
   H  47    5.8448     3.5086     9.2743     9.3208    10.2322    10.3003 
   H  48    6.6486     4.2100    10.0957    10.1694    11.0440    11.1528 
   H  49    6.3723     3.8024     9.8363     9.9941    10.7562    10.9891 
   H  50    6.2578     3.6354     9.7131     9.9236    10.6118    10.9224 
   H  51    6.1678     3.5256     9.5735     9.8703    10.4315    10.8698 
   H  52    5.2915     2.6489     8.7031     8.9937     9.5679     9.9932 
   H  53    4.1963     1.8849     7.6436     7.7403     8.5911     8.7300 
   H  54    4.6051     2.6113     7.9746     7.9652     8.9487     8.9352 
   H  55    5.3636     3.1229     8.7763     8.8036     9.7402     9.7799 
   H  56    2.8292     0.6200     6.1648     6.5192     7.0121     7.5129 
   H  57    3.1408     2.2901     5.8193     6.4158     6.4982     7.3509 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5877     0.0000 
   C  15    1.7761     2.2730     0.0000 
   C  16    2.6083     2.2729     3.6489     0.0000 
   C  17    1.8587     3.5285     3.5958     2.0693     0.0000 
   C  18    1.0416     3.5285     2.0693     3.5958     2.3699     0.0000 
   C  19    3.0556     3.3014     4.4192     1.0415     1.8002     3.9012 
   C  20    2.0694     3.3015     1.0415     4.4192     3.9012     1.8002 
   C  21    1.8001     3.8167     1.8001     4.3972     3.3968     1.0416 
   C  22    2.7660     3.8166     4.3972     1.8001     1.0416     3.3968 
   C  23   10.2485     7.8102     9.9795     8.2455    10.3148    11.2659 
   C  24    4.2636     1.7320     3.9234     3.0121     4.8341     5.2415 
   C  25    5.9717     3.4641     5.6232     4.3566     6.3472     6.9640 
   C  26    6.7872     4.3589     6.5678     4.9168     6.9684     7.8021 
   C  27   11.1102     8.7178    10.9135     9.0102    11.0755    12.1365 
   C  28   10.8100     8.3023    10.3943     8.9493    11.0120    11.8076 
   C  29    9.7574     7.4210     9.6508     7.6085     9.6709    10.7898 
   C  30    6.1915     3.6055     5.5512     4.9493     6.8310     7.1252 
   C  31    8.5176     6.0828     8.2682     6.5637     8.6300     9.5340 
   H  32    2.1026     0.9064     2.4608     1.4226     2.6807     3.1312 
   H  33    3.1347     0.6200     2.5212     2.8114     4.1485     4.0255 
   H  34    2.4337     0.6200     1.7409     2.7361     3.6832     3.2668 
   H  35    2.3300     2.1494     0.6200     3.8790     4.0933     2.6893 
   H  36    3.0736     2.1494     3.8790     0.6200     2.6893     4.0933 
   H  37    1.4558     4.0335     2.6893     3.7989     2.2495     0.6200 
   H  38    2.0230     4.0335     3.7989     2.6893     0.6200     2.2495 
   H  39    2.6894     3.7135     1.4558     4.9986     4.5187     2.3594 
   H  40    3.6741     3.7134     4.9986     1.4558     2.3594     4.5187 
   H  41    2.3594     4.4332     2.3593     4.9675     3.8119     1.4559 
   H  42    3.2868     4.4332     4.9675     2.3593     1.4559     3.8119 
   H  43    5.9168     3.5192     5.7553     4.0700     6.1105     6.9349 
   H  44    5.0548     2.8292     5.1022     3.0779     5.1295     6.0882 
   H  45    6.3818     4.0507     6.3038     4.3852     6.4491     7.4102 
   H  46    7.1787     4.8280     7.0686     5.1526     7.2206     8.2064 
   H  47   10.8216     8.4904    10.7177     8.6421    10.6981    11.8553 
   H  48   11.6555     9.2900    11.4982     9.5063    11.5654    12.6859 
   H  49   11.4251     8.9821    11.1404     9.4048    11.4739    12.4422 
   H  50   11.3151     8.8313    10.9501     9.3827    11.4506    12.3214 
   H  51   11.1889     8.6514    10.6904     9.4125    11.4668    12.1726 
   H  52   10.3175     7.7867     9.8461     8.5389    10.5916    11.3044 
   H  53    9.2087     6.8393     9.0578     7.1212     9.1893    10.2368 
   H  54    9.4930     7.2388     9.4943     7.2546     9.3032    10.5315 
   H  55   10.3141     8.0085    10.2470     8.1138    10.1675    11.3498 
   H  56    7.7824     5.2330     7.2878     6.1701     8.1807     8.7574 
   H  57    7.3955     4.8212     6.5309     6.3444     8.1785     8.2733 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.0547     0.0000 
   C  21    4.8354     1.0417     0.0000 
   C  22    1.0417     4.8354     4.4109     0.0000 
   C  23    8.8106    11.0183    11.6258     9.8469     0.0000 
   C  24    3.9868     4.9649     5.5436     4.8053     6.0828     0.0000 
   C  25    5.1855     6.6633     7.2730     6.1332     4.3589     1.7320 
   C  26    5.6246     7.6093     8.1750     6.6265     3.4641     2.6457 
   C  27    9.5065    11.9542    12.5337    10.5478     1.0000     7.0000 
   C  28    9.5792    11.4229    12.0945    10.6061     1.0000     6.5724 
   C  29    8.0927    10.6922    11.2269     9.1341     1.0000     5.7275 
   C  30    5.8644     6.5686     7.2932     6.7491     4.5826     2.0000 
   C  31    7.1855     9.3087     9.8993     8.2119     1.7320     4.3589 
   H  32    2.4240     3.3854     3.6535     2.9111     8.1473     2.2407 
   H  33    3.8511     3.5619     4.2006     4.4177     7.4597     1.4156 
   H  34    3.7300     2.7822     3.4040     4.1198     8.2506     2.1829 
   H  35    4.7361     1.4558     2.3594     4.8261     9.6410     3.6594 
   H  36    1.4558     4.7361     4.8261     2.3594     7.6255     2.5359 
   H  37    3.9421     2.3594     1.4558     3.2898    11.6900     5.7194 
   H  38    2.3594     3.9421     3.2898     1.4558    10.9347     5.4123 
   H  39    5.6622     0.6200     1.4559     5.4554    11.3064     5.3100 
   H  40    0.6200     5.6622     5.4554     1.4559     8.5769     4.1643 
   H  41    5.3471     1.4559     0.6200     4.8461    12.2407     6.1580 
   H  42    1.4559     5.3471     4.8461     0.6200    10.2215     5.3711 
   H  43    4.8211     6.7957     7.3293     5.8052     4.3318     1.8397 
   H  44    3.8229     6.1281     6.5657     4.8053     5.2330     1.4158 
   H  45    5.0495     7.3421     7.8451     6.0625     3.8917     2.4059 
   H  46    5.7721     8.1090     8.6316     6.7969     3.1022     3.1512 
   H  47    9.0892    11.7591    12.2965    10.1307     1.1766     6.7943 
   H  48    9.9640    12.5395    13.1034    11.0056     1.6199     7.5792 
   H  49    9.9449    12.1777    12.7965    10.9839     1.1766     7.2530 
   H  50    9.9714    11.9823    12.6349    11.0053     1.1766     7.0993 
   H  51   10.0761    11.7096    12.4167    11.0960     1.6199     6.9312 
   H  52    9.2121    10.8699    11.5621    10.2289     1.1766     6.0630 
   H  53    7.6547    10.0993    10.6512     8.6933     1.1766     5.1350 
   H  54    7.6794    10.5326    11.0179     8.7205     1.6200     5.5863 
   H  55    8.5533    11.2879    11.8070     9.5948     1.1766     6.3252 
   H  56    6.9499     8.3149     9.0004     7.9262     2.8292     3.5191 
   H  57    7.2743     7.4995     8.3203     8.1440     4.3434     3.3533 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    5.2915     4.3589     0.0000 
   C  28    4.8440     4.0576     1.4142     0.0000 
   C  29    4.0665     3.0881     1.4142     2.0000     0.0000 
   C  30    1.0000     1.7320     5.5677     4.8715     4.5020     0.0000 
   C  31    2.6458     1.7321     2.6457     2.3941     1.5060     3.0000 
   H  32    3.9012     4.6884     9.0078     8.7238     7.6586     4.2302 
   H  33    3.1022     4.0507     8.3924     7.8964     7.1373     3.1102 
   H  34    3.8917     4.8281     9.1781     8.6934     7.9100     3.8982 
   H  35    5.3068     6.2774    10.5920    10.0095     9.3652     5.1426 
   H  36    3.7739     4.3042     8.3924     8.3312     6.9920     4.4143 
   H  37    7.4265     8.2324    12.5410    12.2626    11.1777     7.6390 
   H  38    6.9511     7.5842    11.6949    11.6300    10.2898     7.4120 
   H  39    6.9715     7.9386    12.2578    11.6654    11.0267     6.7947 
   H  40    5.1859     5.5190     9.2265     9.3849     7.8135     5.9425 
   H  41    7.8859     8.7920    13.1509    12.7019    11.8461     7.8885 
   H  42    6.6367     7.0772    10.8867    11.0101     9.4730     7.2910 
   H  43    0.6201     0.8743     5.2100     4.9297     3.9021     1.6200 
   H  44    1.4158     1.8397     6.0633     5.8868     4.7026     2.2901 
   H  45    1.0813     0.6200     4.7287     4.5640     3.3853     2.0295 
   H  46    1.5967     0.6200     3.9317     3.8094     2.5953     2.3451 
   H  47    5.1221     4.1517     0.6201     1.9038     1.0697     5.5054 
   H  48    5.8808     4.9340     0.6200     1.9037     1.9037     6.1809 
   H  49    5.5256     4.6403     0.6200     1.0697     1.9037     5.6972 
   H  50    5.3673     4.5352     1.0698     0.6200     2.0939     5.4494 
   H  51    5.2188     4.4984     1.9037     0.6200     2.6199     5.1410 
   H  52    4.3461     3.6233     1.9037     0.6200     2.0938     4.3054 
   H  53    3.4584     2.4901     1.9037     2.0939     0.6200     3.8824 
   H  54    4.0016     3.0021     1.9038     2.6200     0.6201     4.5627 
   H  55    4.6776     3.6933     1.0697     2.0938     0.6200     5.1217 
   H  56    1.8397     1.4158     3.8242     3.1085     2.8890     1.7732 
   H  57    2.2901     2.6200     5.3371     4.3348     4.5759     1.4158 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    6.4172     0.0000 
   H  33    5.7470     1.5092     0.0000 
   H  34    6.5339     1.3137     0.7971     0.0000 
   H  35    7.9484     2.5620     2.2455     1.5448     0.0000 
   H  36    5.9445     1.4574     2.5974     2.7006     4.0183     0.0000 
   H  37    9.9607     3.5440     4.5599     3.8218     3.3093     4.3451 
   H  38    9.2490     3.2218     4.6507     4.1250     4.3451     3.3093 
   H  39    9.6140     3.8999     3.8946     3.1494     1.6658     5.2874 
   H  40    7.0008     2.8784     4.2220     4.1918     5.2874     1.6658 
   H  41   10.5151     4.2693     4.8057     4.0087     2.8787     5.4158 
   H  42    8.6188     3.5271     5.0315     4.7397     5.4158     2.8787 
   H  43    2.6008     3.8164     3.2553     4.0149     5.4983     3.4635 
   H  44    3.5191     2.9577     2.7170     3.3947     4.9319     2.4674 
   H  45    2.1829     4.2799     3.8190     4.5664     6.0643     3.7672 
   H  46    1.4156     5.0766     4.5664     5.3282     6.8069     4.5329 
   H  47    2.5120     8.7244     8.2023     8.9771    10.4262     8.0283 
   H  48    3.2379     9.5549     8.9779     9.7603    11.1860     8.8911 
   H  49    2.9083     9.3239     8.6229     9.4156    10.7910     8.7850 
   H  50    2.8242     9.2207     8.4430     9.2392    10.5775     8.7629 
   H  51    2.9034     9.1180     8.2168     9.0129    10.2802     8.7973 
   H  52    2.0631     8.2436     7.3615     8.1583     9.4479     7.9244 
   H  53    0.8902     7.1068     6.5405     7.3178     8.7624     6.5021 
   H  54    1.6788     7.4073     7.0018     7.7563     9.2445     6.6446 
   H  55    2.1242     8.2201     7.7376     8.5062     9.9700     7.5012 
   H  56    1.4158     5.7308     4.7998     5.5966     6.9017     5.5739 
   H  57    3.1409     5.5331     4.2619     5.0067     6.0443     5.8214 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.9731     0.0000 
   H  39    2.8788     4.5445     0.0000 
   H  40    4.5445     2.8788     6.2667     0.0000 
   H  41    1.6658     3.6205     1.6657     5.9661     0.0000 
   H  42    3.6205     1.6658     5.9661     1.6657     5.2371     0.0000 
   H  43    7.3602     6.7244     7.1496     4.7621     7.9477     6.2769 
   H  44    6.4784     5.7460     6.5384     3.7831     7.1855     5.2788 
   H  45    7.8129     7.0677     7.7096     4.9210     8.4647     6.4974 
   H  46    8.6098     7.8401     8.4610     5.6011     9.2508     7.2090 
   H  47   12.2383    11.3158    12.0890     8.7826    12.9157    10.4472 
   H  48   13.0791    12.1836    12.8514     9.6594    13.7215    11.3239 
   H  49   12.8664    12.0939    12.4552     9.6898    13.4106    11.3431 
   H  50   12.7640    12.0701    12.2371     9.7474    13.2451    11.3882 
   H  51   12.6443    12.0825    11.9247     9.9035    13.0183    11.5154 
   H  52   11.7725    11.2070    11.0989     9.0504    12.1661    10.6546 
   H  53   10.6377     9.8092    10.4256     7.4084    11.2696     9.0574 
   H  54   10.8941     9.9195    10.8958     7.3685    11.6378     9.0333 
   H  55   11.7256    10.7847    11.6298     8.2453    12.4267     9.9100 
   H  56    9.2382     8.7870     8.5594     6.8870     9.6044     8.4057 
   H  57    8.8197     8.7458     7.6334     7.3583     8.8901     8.6941 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.0000     0.0000 
   H  45    0.5869     1.3414     0.0000 
   H  46    1.3133     2.1354     0.7970     0.0000 
   H  47    4.9714     5.7672     4.4542     3.6649     0.0000 
   H  48    5.7744     6.6018     5.2762     4.4811     0.8769     0.0000 
   H  49    5.5083     6.4059     5.0645     4.2724     1.2400     0.8768 
   H  50    5.4094     6.3430     5.0068     4.2301     1.6640     1.4142 
   H  51    5.3609     6.3376     5.0358     4.3066     2.4531     2.2910 
   H  52    4.4845     5.4629     4.1667     3.4494     2.2910     2.4530 
   H  53    3.3219     4.1597     2.8269     2.0304     1.6639     2.4530 
   H  54    3.7466     4.4554     3.1905     2.4391     1.4142     2.2910 
   H  55    4.4929     5.2625     3.9621     3.1808     0.5373     1.4142 
   H  56    2.1302     3.1269     2.0354     1.6621     3.8211     4.4422 
   H  57    2.8737     3.6740     3.1205     3.1206     5.4346     5.9543 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.5374     0.0000 
   H  51    1.4142     0.8768     0.0000 
   H  52    1.6639     1.2399     0.8768     0.0000 
   H  53    2.2910     2.3532     2.6923     2.0000     0.0000 
   H  54    2.4531     2.6924     3.2400     2.6923     0.8768     0.0000 
   H  55    1.6639     2.0000     2.6923     2.3531     1.2399     0.8769 
   H  56    3.9264     3.6785     3.4198     2.5618     2.2905     3.0923 
   H  57    5.3107     4.9517     4.4440     3.7190     3.9974     4.8197 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    3.4950     0.0000 
   H  57    5.1640     1.7321     0.0000 



ATOMIC CHARGES
   O   1   -0.4494402707
   O   2   -0.4446708391
   O   3   -0.2264668714
   O   4   -0.4792887208
   O   5   -0.2264664438
   O   6   -0.2488522000
   N   7   -0.2664010285
   N   8   -0.2787971869
   C   9    0.0445939908
   C  10   -0.0290049350
   C  11   -0.0290049350
   C  12   -0.0137372205
   C  13   -0.0137372205
   C  14    0.1048365897
   C  15   -0.0573036677
   C  16   -0.0573036677
   C  17   -0.0537412211
   C  18   -0.0537412211
   C  19   -0.0614457661
   C  20   -0.0614457661
   C  21   -0.0611669520
   C  22   -0.0611669520
   C  23    0.1067836340
   C  24    0.4009939764
   C  25    0.1384927152
   C  26    0.0436226697
   C  27   -0.0253133911
   C  28   -0.0253133911
   C  29   -0.0253133911
   C  30    0.3269060492
   C  31    0.4008351139
   H  32    0.0430859789
   H  33    0.0707292460
   H  34    0.0707292460
   H  35    0.0620668707
   H  36    0.0620668707
   H  37    0.0623704729
   H  38    0.0623704729
   H  39    0.0617671145
   H  40    0.0617671145
   H  41    0.0617762859
   H  42    0.0617762859
   H  43    0.0631130679
   H  44    0.1529050348
   H  45    0.0486692825
   H  46    0.0486692825
   H  47    0.0267782874
   H  48    0.0267782874
   H  49    0.0267782874
   H  50    0.0267782874
   H  51    0.0267782874
   H  52    0.0267782874
   H  53    0.0267782874
   H  54    0.0267782874
   H  55    0.0267782874
   H  56    0.1520776300
   H  57    0.2951136775


BOND ANGLES
  14    1   24   C3   O3   C2    120.001
  23    2   31   C3   O3   C2    120.001
  30    4   57   C2   O3   HO    119.997
  24    7   25   C2  Nam   C3    120.001
  24    7   44   C2  Nam   HC    120.002
  25    7   44   C3  Nam   HC    119.997
  26    8   31   C3  Nam   C2    119.998
  26    8   56   C3  Nam   HC    120.002
  31    8   56   C2  Nam   HC    120.000
  10    9   11  Car   C3  Car    108.001
  10    9   14  Car   C3   C3    126.001
  10    9   32  Car   C3   HC     62.996
  11    9   14  Car   C3   C3    125.998
  11    9   32  Car   C3   HC    170.997
  14    9   32   C3   C3   HC     63.005
   9   10   12   C3  Car  Car    108.003
   9   10   16   C3  Car  Car    131.118
  12   10   16  Car  Car  Car    120.879
   9   11   13   C3  Car  Car    107.994
   9   11   15   C3  Car  Car    131.121
  13   11   15  Car  Car  Car    120.885
  10   12   13  Car  Car  Car    107.998
  10   12   17  Car  Car  Car    120.887
  13   12   17  Car  Car  Car    131.115
  11   13   12  Car  Car  Car    108.004
  11   13   18  Car  Car  Car    120.877
  12   13   18  Car  Car  Car    131.119
   1   14    9   O3   C3   C3    120.001
   1   14   33   O3   C3   HC     80.004
   1   14   34   O3   C3   HC    160.002
   9   14   33   C3   C3   HC    159.996
   9   14   34   C3   C3   HC     79.997
  33   14   34   HC   C3   HC     79.999
  11   15   20  Car  Car  Car    119.563
  11   15   35  Car  Car   HC    120.211
  20   15   35  Car  Car   HC    120.226
  10   16   19  Car  Car  Car    119.563
  10   16   36  Car  Car   HC    120.211
  19   16   36  Car  Car   HC    120.226
  12   17   22  Car  Car  Car    119.557
  12   17   38  Car  Car   HC    120.222
  22   17   38  Car  Car   HC    120.221
  13   18   21  Car  Car  Car    119.561
  13   18   37  Car  Car   HC    120.218
  21   18   37  Car  Car   HC    120.221
  16   19   22  Car  Car  Car    119.556
  16   19   40  Car  Car   HC    120.227
  22   19   40  Car  Car   HC    120.216
  15   20   21  Car  Car  Car    119.556
  15   20   39  Car  Car   HC    120.227
  21   20   39  Car  Car   HC    120.216
  18   21   20  Car  Car  Car    119.558
  18   21   41  Car  Car   HC    120.225
  20   21   41  Car  Car   HC    120.217
  17   22   19  Car  Car  Car    119.558
  17   22   42  Car  Car   HC    120.225
  19   22   42  Car  Car   HC    120.217
   2   23   27   O3   C3   C3    179.974
   2   23   28   O3   C3   C3     90.000
   2   23   29   O3   C3   C3     90.000
  27   23   28   C3   C3   C3     90.000
  27   23   29   C3   C3   C3     90.000
  28   23   29   C3   C3   C3    179.974
   1   24    3   O3   C2   O2    120.001
   1   24    7   O3   C2  Nam    120.001
   3   24    7   O2   C2  Nam    119.999
   7   25   26  Nam   C3   C3    120.001
   7   25   30  Nam   C3   C2    120.001
   7   25   43  Nam   C3   HC     60.003
  26   25   30   C3   C3   C2    119.999
  26   25   43   C3   C3   HC     59.998
  30   25   43   C2   C3   HC    179.974
   8   26   25  Nam   C3   C3    120.001
   8   26   45  Nam   C3   HC    159.996
   8   26   46  Nam   C3   HC     80.006
  25   26   45   C3   C3   HC     80.004
  25   26   46   C3   C3   HC    159.993
  45   26   46   HC   C3   HC     79.990
  23   27   47   C3   C3   HC     89.996
  23   27   48   C3   C3   HC    179.974
  23   27   49   C3   C3   HC     89.999
  47   27   48   HC   C3   HC     90.005
  47   27   49   HC   C3   HC    179.974
  48   27   49   HC   C3   HC     90.000
  23   28   50   C3   C3   HC     90.001
  23   28   51   C3   C3   HC    179.974
  23   28   52   C3   C3   HC     89.999
  50   28   51   HC   C3   HC     90.000
  50   28   52   HC   C3   HC    179.974
  51   28   52   HC   C3   HC     90.000
  23   29   53   C3   C3   HC     90.001
  23   29   54   C3   C3   HC    179.974
  23   29   55   C3   C3   HC     89.999
  53   29   54   HC   C3   HC     89.995
  53   29   55   HC   C3   HC    179.974
  54   29   55   HC   C3   HC     90.005
   4   30    6   O3   C2   O2    120.001
   4   30   25   O3   C2   C3    120.001
   6   30   25   O2   C2   C3    119.999
   2   31    5   O3   C2   O2    120.001
   2   31    8   O3   C2  Nam    119.998
   5   31    8   O2   C2  Nam    120.001


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


CHIRAL ATOMS
  43   25   30    6    179.974