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(3S)-4-benzyloxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid
(3S)-4-benzyloxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid ID: AN-35590
CAS:86060-83-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1	11224591
FORMULA: C26H23NO6
MASS: 445.4639
EXACT MASS: 445.1525375
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    4.3589     3.6055     0.0000 
   O   4    3.6056     3.6055     1.7321     0.0000 
   O   5    4.5826     3.0000     2.6457     4.0000     0.0000 
   O   6    4.5826     3.4641     1.0000     2.6458     1.7320     0.0000 
   N   7    1.7320     1.7320     2.6457     2.0000     3.4641     3.0000 
   C   8    1.7320     3.0000     6.0827     5.2915     6.0000     6.2450 
   C   9    2.0886     3.6779     6.3452     5.3007     6.6373     6.6521 
   C  10    2.6767     3.6779     6.9764     6.2696     6.6373     7.0609 
   C  11    3.0608     4.5663     7.3448     6.2821     7.5554     7.6388 
   C  12    3.3317     4.5663     7.6904     6.8112     7.5554     7.8623 
   C  13    1.0000     2.0000     5.1961     4.5826     5.0000     5.2915 
   C  14    2.0885     3.8195     5.9065     4.6540     6.6123     6.3563 
   C  15    3.2683     3.8195     7.3380     6.8513     6.6123     7.2830 
   C  16    4.3390     5.4539     8.6902     7.8487     8.4075     8.8199 
   C  17    3.8369     5.4539     7.9502     6.7218     8.4075     8.3416 
   C  18    4.2897     4.8370     8.3755     7.8839     7.5592     8.3004 
   C  19    3.1059     4.8370     6.6246     5.2091     7.5592     7.1685 
   C  20    4.7436     5.5701     9.0034     8.3388     8.4093     9.0197 
   C  21    3.8551     5.5701     7.6250     6.2431     8.4092     8.1287 
   C  22    1.0000     1.0000     3.4641     3.0000     3.6055     3.6055 
   C  23    2.6457     2.0000     1.7320     1.7321     2.6457     2.0000 
   C  24    3.0000     1.7320     2.0000     2.6458     1.7320     1.7320 
   C  25    3.4641     2.9999     1.0000     1.0001     2.9999     1.7320 
   C  26    4.0000     2.6457     1.7320     3.0000     1.0000     1.0000 
   C  27    5.1962     4.5826     1.0001     2.0000     3.4641     1.7321 
   C  28    6.0828     5.2915     1.7321     3.0000     3.6055     2.0000 
   C  29    6.9282     6.2450     2.6458     3.6055     4.5826     3.0000 
   C  30    6.2450     5.1961     2.0000     3.6056     2.9999     1.7320 
   C  31    7.8102     7.0000     3.4641     4.5826     5.0000     3.6056 
   C  32    7.2111     6.0827     3.0000     4.5826     3.6055     2.6457 
   C  33    7.9373     6.9282     3.6056     5.0000     4.5826     3.4641 
   H  34    1.2582     2.7741     5.6051     4.7228     5.7451     5.8389 
   H  35    1.0813     1.4332     4.8211     4.3998     4.4225     4.8263 
   H  36    1.5968     2.1944     5.6148     5.1245     5.1441     5.6193 
   H  37    1.7040     3.4168     5.2965     4.0352     6.1038     5.7704 
   H  38    3.1407     3.4169     6.9952     6.6425     6.1039     6.8714 
   H  39    4.4126     5.9928     8.5640     7.3417     8.9654     8.9421 
   H  40    4.7842     5.9928     9.1430     8.2201     8.9655     9.3165 
   H  41    4.7128     5.0757     8.6607     8.2739     7.6629     8.5190 
   H  42    3.3698     5.0756     6.5150     5.0039     7.6629     7.1320 
   H  43    5.3634     6.1613     9.6153     8.9587     8.9680     9.6175 
   H  44    4.4379     6.1613     8.0772     6.6313     8.9680     8.6229 
   H  45    2.6009     2.3716     1.8397     1.2347     3.2380     2.3716 
   H  46    1.8397     2.2901     2.8292     1.7732     4.0130     3.3533 
   H  47    3.1670     1.6278     2.5068     3.2657     1.4156     2.0296 
   H  48    2.4267     1.1266     2.5068     2.8114     2.1828     2.3451 
   H  49    4.8211     4.3997     1.0813     1.4332     3.7220     2.0295 
   H  50    5.6147     5.1244     1.5967     2.1942     4.0760     2.3451 
   H  51    6.9559     6.4221     2.8292     3.4849     5.0104     3.3533 
   H  52    5.8142     4.6695     1.7732     3.4849     2.3800     1.2347 
   H  53    8.3333     7.5792     4.0130     5.0104     5.6199     4.2100 
   H  54    7.4070     6.1648     3.3533     5.0104     3.4849     2.8292 
   H  55    5.1927     3.6200     2.8291     4.3433     0.6200     1.8396 
   H  56    8.5255     7.4716     4.2101     5.6200     5.0104     4.0131 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.7046     1.0000     0.0000 
   C  10    4.3965     1.0001     1.6181     0.0000 
   C  11    4.7030     1.6180     0.9999     1.6181     0.0000 
   C  12    5.0579     1.6180     1.6180     1.0000     1.0000     0.0000 
   C  13    2.6457     1.0000     1.7820     1.7821     2.5876     2.5876 
   C  14    3.3569     1.8587     1.0416     2.6437     1.7759     2.6082 
   C  15    4.8897     1.8588     2.6437     1.0416     2.6083     1.7760 
   C  16    6.0704     2.6083     2.6437     1.7760     1.8588     1.0417 
   C  17    5.3516     2.6083     1.7760     2.6437     1.0416     1.8587 
   C  18    5.9289     2.7661     3.3792     1.8001     3.0557     2.0694 
   C  19    4.2002     2.7661     1.8001     3.3792     2.0693     3.0556 
   C  20    6.4549     3.0557     3.3792     2.0693     2.7662     1.8002 
   C  21    5.1368     3.0556     2.0693     3.3792     1.8001     2.7661 
   C  22    1.0000     2.6457     3.0883     3.5129     4.0553     4.2636 
   C  23    1.0000     4.3589     4.6797     5.2445     5.6742     5.9716 
   C  24    1.7320     4.5826     5.0881     5.3565     6.0499     6.1914 
   C  25    1.7320     5.1961     5.3932     6.1232     6.3929     6.7871 
   C  26    2.6457     5.5678     6.0881     6.3141     7.0483     7.1701 
   C  27    3.4641     6.9282     7.1027     7.8523     8.1006     8.5175 
   C  28    4.3589     7.8102     8.0389     8.7083     9.0386     9.4141 
   C  29    5.1962     8.6602     8.8210     9.5825     9.8168    10.2484 
   C  30    4.5826     7.9372     8.2833     8.7762     9.2791     9.5550 
   C  31    6.0828     9.5394     9.7461    10.4403    10.7446    11.1403 
   C  32    5.5678     8.8882     9.2622     9.7055    10.2557    10.5060 
   C  33    6.2450     9.6437     9.9486    10.4970    10.9477    11.2597 
   H  34    2.9634     0.6200     0.9064     1.6154     1.8211     2.1026 
   H  35    2.4059     1.5967     2.3986     2.2510     3.2016     3.1346 
   H  36    3.1512     1.0812     2.0508     1.4934     2.6728     2.4336 
   H  37    2.7776     2.0229     1.4558     2.9362     2.3299     3.0735 
   H  38    4.6513     2.0230     2.9362     1.4558     3.0736     2.3299 
   H  39    5.9578     3.0736     2.3300     2.9362     1.4559     2.0230 
   H  40    6.5062     3.0736     2.9362     2.3300     2.0231     1.4559 
   H  41    6.2941     3.2870     3.9632     2.3594     3.6742     2.6894 
   H  42    4.2317     3.2869     2.3594     3.9632     2.6893     3.6741 
   H  43    7.0734     3.6741     3.9631     2.6892     3.2869     2.3594 
   H  44    5.6472     3.6740     2.6892     3.9631     2.3593     3.2868 
   H  45    0.8743     4.3318     4.5201     5.2701     5.5199     5.9167 
   H  46    0.6201     3.5192     3.5883     4.4965     4.5839     5.0547 
   H  47    2.1828     4.6147     5.2248     5.3033     6.1513     6.1926 
   H  48    1.4156     3.9716     4.5079     4.7368     5.4584     5.5769 
   H  49    3.1022     6.5469     6.6545     7.4953     7.6470     8.1135 
   H  50    3.8917     7.3420     7.4493     8.2873     8.4407     8.9104 
   H  51    5.2330     8.6824     8.7728     9.6287     9.7603    10.2468 
   H  52    4.2029     7.4796     7.8779     8.2905     8.8673     9.0968 
   H  53    6.6018    10.0650    10.2365    10.9789    11.2325    11.6577 
   H  54    5.8193     9.0479     9.4808     9.8263    10.4659    10.6610 
   H  55    4.0130     6.6200     7.2531     7.2531     8.1741     8.1741 
   H  56    6.8428    10.2247    10.5475    11.0661    11.5458    11.8420 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.2729     0.0000 
   C  15    2.2730     3.6489     0.0000 
   C  16    3.5285     3.5958     2.0693     0.0000 
   C  17    3.5285     2.0693     3.5958     2.3699     0.0000 
   C  18    3.3015     4.4192     1.0415     1.8002     3.9012     0.0000 
   C  19    3.3014     1.0415     4.4192     3.9012     1.8002     5.0547 
   C  20    3.8167     4.3972     1.8001     1.0416     3.3968     1.0417 
   C  21    3.8166     1.8001     4.3972     3.3968     1.0416     4.8354 
   C  22    1.7320     3.0121     3.9234     5.2415     4.8341     4.9649 
   C  23    3.4641     4.3566     5.6232     6.9640     6.3472     6.6633 
   C  24    3.6055     4.9493     5.5512     7.1252     6.8310     6.5686 
   C  25    4.3589     4.9168     6.5678     7.8021     6.9684     7.6093 
   C  26    4.5826     5.9335     6.4441     8.0880     7.8301     7.4428 
   C  27    6.0828     6.5637     8.2682     9.5340     8.6300     9.3087 
   C  28    6.9282     7.5361     9.0595    10.4184     9.5981    10.0946 
   C  29    7.8102     8.2455     9.9795    11.2659    10.3148    11.0183 
   C  30    7.0000     7.8936     9.0149    10.5268     9.9247    10.0323 
   C  31    8.6602     9.2033    10.7843    12.1477    11.2713    11.8174 
   C  32    7.9372     8.8893     9.8985    11.4657    10.9155    10.9039 
   C  33    8.7178     9.4982    10.7469    12.2408    11.5507    11.7642 
   H  34    0.9063     1.4226     2.4608     3.1313     2.6808     3.3854 
   H  35    0.6200     2.8114     2.5212     4.0255     4.1485     3.5619 
   H  36    0.6200     2.7361     1.7409     3.2668     3.6832     2.7822 
   H  37    2.1494     0.6200     3.8790     4.0933     2.6893     4.7361 
   H  38    2.1494     3.8790     0.6200     2.6893     4.0933     1.4558 
   H  39    4.0335     2.6893     3.7989     2.2495     0.6200     3.9421 
   H  40    4.0335     3.7989     2.6893     0.6200     2.2495     2.3594 
   H  41    3.7135     4.9986     1.4558     2.3594     4.5187     0.6200 
   H  42    3.7134     1.4558     4.9986     4.5187     2.3594     5.6622 
   H  43    4.4332     4.9675     2.3593     1.4559     3.8119     1.4559 
   H  44    4.4332     2.3593     4.9675     3.8119     1.4559     5.3471 
   H  45    3.5192     4.0700     5.7553     6.9349     6.1105     6.7957 
   H  46    2.8292     3.0779     5.1022     6.0882     5.1295     6.1281 
   H  47    3.6166     5.2053     5.3814     7.0793     6.9932     6.3716 
   H  48    2.9898     4.4304     4.9397     6.5063     6.2635     5.9614 
   H  49    5.7469     6.0627     7.9740     9.1408     8.1320     9.0153 
   H  50    6.5338     6.8437     8.7506     9.9372     8.9127     9.7921 
   H  51    7.8742     8.1359    10.0852    11.2754    10.2013    11.1267 
   H  52    6.5241     7.5493     8.4873    10.0522     9.5539     9.4963 
   H  53    9.2024     9.6574    11.3483    12.6722    11.7267    12.3841 
   H  54    8.0774     9.1687     9.9552    11.5972    11.1680    10.9427 
   H  55    5.6200     7.2102     7.2103     9.0218     9.0217     8.1462 
   H  56    9.2900    10.1095    11.2908    12.8165    12.1591    12.3019 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.8354     0.0000 
   C  21    1.0417     4.4109     0.0000 
   C  22    3.9868     5.5436     4.8053     0.0000 
   C  23    5.1855     7.2730     6.1332     1.7320     0.0000 
   C  24    5.8644     7.2932     6.7491     2.0000     1.0000     0.0000 
   C  25    5.6246     8.1750     6.6265     2.6457     1.0000     1.7320 
   C  26    6.8293     8.2110     7.7318     3.0000     1.7320     1.0000 
   C  27    7.1855     9.8993     8.2119     4.3589     2.6458     3.0000 
   C  28    8.1780    10.7343     9.2014     5.1962     3.4641     3.6056 
   C  29    8.8106    11.6258     9.8469     6.0828     4.3589     4.5826 
   C  30    8.6245    10.7480     9.6229     5.2915     3.6055     3.4641 
   C  31    9.7916    12.4656    10.8255     6.9282     5.1962     5.2915 
   C  32    9.6245    11.6512    10.6222     6.2450     4.5826     4.3589 
   C  33   10.1674    12.4774    11.1859     7.0000     5.2915     5.1962 
   H  34    2.4241     3.6536     2.9112     2.2406     3.9011     4.2301 
   H  35    3.8511     4.2006     4.4177     1.4156     3.1022     3.1102 
   H  36    3.7300     3.4040     4.1198     2.1829     3.8917     3.8982 
   H  37    1.4558     4.8261     2.3594     2.5359     3.7739     4.4143 
   H  38    4.7361     2.3594     4.8261     3.6594     5.3068     5.1426 
   H  39    2.3594     3.2898     1.4558     5.4123     6.9511     7.4120 
   H  40    3.9421     1.4558     3.2898     5.7194     7.4265     7.6390 
   H  41    5.6622     1.4559     5.4554     5.3100     6.9715     6.7947 
   H  42    0.6200     5.4554     1.4559     4.1643     5.1859     5.9425 
   H  43    5.3471     0.6200     4.8461     6.1580     7.8859     7.8885 
   H  44    1.4559     4.8461     0.6200     5.3711     6.6367     7.2910 
   H  45    4.8211     7.3293     5.8052     1.8397     0.6201     1.6200 
   H  46    3.8229     6.5657     4.8053     1.4158     1.4158     2.2901 
   H  47    6.1656     7.1588     6.9996     2.1943     1.5967     0.6200 
   H  48    5.3784     6.6757     6.2286     1.4332     1.0813     0.6200 
   H  49    6.6417     9.5566     7.6745     4.0507     2.4059     2.9561 
   H  50    7.3955    10.3465     8.4323     4.8280     3.1512     3.5888 
   H  51    8.6371    11.6877     9.6781     6.1647     4.4726     4.8212 
   H  52    8.3273    10.2365     9.3060     4.8399     3.2069     2.9435 
   H  53   10.2060    13.0144    11.2444     7.4716     5.7415     5.8808 
   H  54    9.9451    11.7285    10.9259     6.4222     4.8212     4.4726 
   H  55    8.1462     9.0090     9.0090     4.2100     3.1407     2.2901 
   H  56   10.7850    13.0327    11.8022     7.5792     5.8809     5.7415 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0000     0.0000 
   C  27    1.7321     2.6458     0.0000 
   C  28    2.6458     3.0000     1.0000     0.0000 
   C  29    3.4641     4.0000     1.7320     1.0000     0.0000 
   C  30    3.0000     2.6457     1.7321     1.0001     1.7321     0.0000 
   C  31    4.3589     4.5826     2.6457     1.7320     1.0000     2.0000 
   C  32    4.0000     3.4641     2.6458     1.7321     2.0000     1.0000 
   C  33    4.5826     4.3589     3.0000     2.0000     1.7320     1.7321 
   H  34    4.6883     5.2279     6.4171     7.3223     8.1473     7.5027 
   H  35    4.0507     4.0630     5.7470     6.5470     7.4597     6.5507 
   H  36    4.8281     4.8385     6.5339     7.3422     8.2506     7.3455 
   H  37    4.3042     5.3864     5.9445     6.9184     7.6255     7.2875 
   H  38    6.2774     5.9978     7.9484     8.7008     9.6410     8.6016 
   H  39    7.5842     8.4119     9.2490    10.2160    10.9347    10.5350 
   H  40    8.2324     8.6126     9.9607    10.8645    11.6900    11.0108 
   H  41    7.9386     7.6259     9.6140    10.3641    11.3064    10.2460 
   H  42    5.5190     6.8775     7.0008     7.9998     8.5769     8.5099 
   H  43    8.7920     8.7968    10.5151    11.3456    12.2407    11.3474 
   H  44    7.0772     8.2651     8.6188     9.6145    10.2215    10.0772 
   H  45    0.8743     2.2901     2.6008     3.5191     4.3318     3.8242 
   H  46    1.8397     3.1408     3.5191     4.4726     5.2330     4.8212 
   H  47    2.3451     1.0813     3.4978     4.0024     4.9969     3.7221 
   H  48    2.0295     1.5967     3.4978     4.1713     5.1332     4.0761 
   H  49    1.4156     2.8113     0.6200     1.5967     2.1829     2.3451 
   H  50    2.1828     3.2656     0.6199     1.0812     1.4156     2.0296 
   H  51    3.5192     4.3433     1.8396     1.4157     0.6200     2.2901 
   H  52    2.7431     2.0699     1.8397     1.4158     2.2901     0.6200 
   H  53    4.8708     5.1927     3.1407     2.2900     1.4158     2.6200 
   H  54    4.3433     3.5191     3.1408     2.2901     2.6200     1.4158 
   H  55    3.3532     1.4158     3.5191     3.4849     4.4186     2.7430 
   H  56    5.1927     4.8708     3.6200     2.6200     2.2901     2.2901 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7321     0.0000 
   C  33    1.0000     1.0001     0.0000 
   H  34    9.0452     8.4693     9.1919     0.0000 
   H  35    8.2754     7.4664     8.2784     1.5091     0.0000 
   H  36    9.0713     8.2566     9.0740     1.3136     0.7971     0.0000 
   H  37    8.5835     8.2847     8.8837     1.4574     2.5974     2.7006 
   H  38   10.4152     9.4612    10.3324     2.5620     2.2455     1.5448 
   H  39   11.8908    11.5242    12.1660     3.2219     4.6507     4.1250 
   H  40   12.5888    11.9608    12.7154     3.5441     4.5599     3.8218 
   H  41   12.0756    11.0890    11.9744     3.8999     3.8946     3.1494 
   H  42    9.5681     9.5081     9.9985     2.8784     4.2220     4.1918 
   H  43   13.0763    12.2441    13.0779     4.2694     4.8057     4.0087 
   H  44   11.2087    11.0772    11.6080     3.5272     5.0315     4.7397 
   H  45    5.2330     4.8212     5.4428     3.8164     3.2553     4.0149 
   H  46    6.1648     5.8193     6.4222     2.9576     2.7170     3.3947 
   H  47    5.6351     4.5430     5.4396     4.3363     3.0609     3.8149 
   H  48    5.8749     4.9779     5.8078     3.6373     2.4902     3.2787 
   H  49    3.1512     3.2657     3.5889     6.0112     5.4611     6.2332 
   H  50    2.4060     2.8114     2.9561     6.8080     6.2331     7.0107 
   H  51    1.4158     2.6200     2.2900     8.1451     7.5657     8.3466 
   H  52    2.6200     1.4158     2.2901     7.0713     6.0507     6.8410 
   H  53    0.6200     2.2901     1.4157     9.5578     8.8336     9.6278 
   H  54    2.2901     0.6200     1.4158     8.6609     7.5765     8.3563 
   H  55    4.7206     3.2069     4.2029     6.3625     5.0419     5.7602 
   H  56    1.4158     1.4158     0.6200     9.7819     8.8382     9.6320 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.0183     0.0000 
   H  39    3.3093     4.3451     0.0000 
   H  40    4.3451     3.3093     1.9731     0.0000 
   H  41    5.2874     1.6658     4.5445     2.8788     0.0000 
   H  42    1.6658     5.2874     2.8788     4.5445     6.2667     0.0000 
   H  43    5.4158     2.8787     3.6205     1.6658     1.6657     5.9661 
   H  44    2.8787     5.4158     1.6658     3.6205     5.9661     1.6657 
   H  45    3.4635     5.4983     6.7244     7.3602     7.1496     4.7621 
   H  46    2.4674     4.9319     5.7460     6.4784     6.5384     3.7831 
   H  47    4.7100     4.9231     7.5541     7.6205     6.5460     6.2967 
   H  48    3.9226     4.5434     6.8365     7.0227     6.2013     5.5009 
   H  49    5.4427     7.6920     8.7519     9.5448     9.3521     6.4333 
   H  50    6.2240     8.4549     9.5327    10.3417    10.1180     7.1627 
   H  51    7.5181     9.7794    10.8207    11.6745    11.4441     8.3646 
   H  52    6.9539     8.0574    10.1580    10.5508     9.6925     8.2529 
   H  53    9.0375    10.9905    12.3467    13.1014    12.6533     9.9551 
   H  54    8.5739     9.4908    11.7702    12.1108    11.0942     9.8615 
   H  55    6.6924     6.6924     9.5819     9.5819     8.2326     8.2326 
   H  56    9.4958    10.8633    12.7736    13.2979    12.4965    10.6182 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    5.2371     0.0000 
   H  45    7.9477     6.2769     0.0000 
   H  46    7.1855     5.2788     1.0000     0.0000 
   H  47    7.7383     7.5634     2.2128     2.7806     0.0000 
   H  48    7.2725     6.7852     1.6310     2.0286     0.7970     0.0000 
   H  49   10.1753     8.0643     2.2280     3.0690     3.5152     3.3740 
   H  50   10.9647     8.8060     3.0174     3.8653     4.1032     4.0618 
   H  51   12.3058    10.0227     4.3589     5.1961     5.2854     5.3348 
   H  52   10.8304     9.7831     3.5062     4.5048     3.1511     3.5623 
   H  53   13.6273    11.6071     5.7414     6.6486     6.2392     6.4566 
   H  54   12.3113    11.4008     5.1242     6.1235     4.5739     5.0909 
   H  55    9.5627     9.5627     3.7058     4.5380     2.0285     2.7806 
   H  56   13.6298    12.2265     6.0492     7.0323     5.9515     6.3574 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    2.1355     1.3414     0.0000 
   H  52    2.3980     2.2860     2.8059     0.0000 
   H  53    3.5955     2.8162     1.6200     3.2400     0.0000 
   H  54    3.7574     3.3700     3.2400     1.6200     2.8059     0.0000 
   H  55    3.8678     4.1067     4.9003     2.1385     5.3370     3.0074 
   H  56    4.2079     3.5651     2.8059     2.8059     1.6199     1.6200 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56    4.5826     0.0000 



ATOMIC CHARGES
   O   1   -0.4494406110
   O   2   -0.2264674170
   O   3   -0.4585770848
   O   4   -0.2487179409
   O   5   -0.4805583863
   O   6   -0.2509374427
   N   7   -0.2673717595
   C   8    0.0445939908
   C   9   -0.0290049350
   C  10   -0.0290049350
   C  11   -0.0137372205
   C  12   -0.0137372205
   C  13    0.1048365876
   C  14   -0.0573036677
   C  15   -0.0573036677
   C  16   -0.0537412211
   C  17   -0.0537412211
   C  18   -0.0614457661
   C  19   -0.0614457661
   C  20   -0.0611669520
   C  21   -0.0611669520
   C  22    0.4009592537
   C  23    0.1332190148
   C  24    0.0735773781
   C  25    0.3285922474
   C  26    0.3070302626
   C  27    0.1175740276
   C  28   -0.0103056214
   C  29   -0.0553579405
   C  30   -0.0553579405
   C  31   -0.0613951781
   C  32   -0.0613951781
   C  33   -0.0617390150
   H  34    0.0430859789
   H  35    0.0707292460
   H  36    0.0707292460
   H  37    0.0620668707
   H  38    0.0620668707
   H  39    0.0623704729
   H  40    0.0623704729
   H  41    0.0617671145
   H  42    0.0617671145
   H  43    0.0617762859
   H  44    0.0617762859
   H  45    0.0620704460
   H  46    0.1528606648
   H  47    0.0401298916
   H  48    0.0401298916
   H  49    0.0748618102
   H  50    0.0748618102
   H  51    0.0621359022
   H  52    0.0621359022
   H  53    0.0617677771
   H  54    0.0617677771
   H  55    0.2950520799
   H  56    0.0617583660


BOND ANGLES
  13    1   22   C3   O3   C2    120.001
  25    3   27   C2   O3   C3    119.998
  26    5   55   C2   O3   HO    120.001
  22    7   23   C2  Nam   C3    120.001
  22    7   46   C2  Nam   HC    120.002
  23    7   46   C3  Nam   HC    119.997
   9    8   10  Car   C3  Car    108.001
   9    8   13  Car   C3   C3    126.001
   9    8   34  Car   C3   HC     63.004
  10    8   13  Car   C3   C3    125.998
  10    8   34  Car   C3   HC    171.005
  13    8   34   C3   C3   HC     62.997
   8    9   11   C3  Car  Car    108.001
   8    9   14   C3  Car  Car    131.118
  11    9   14  Car  Car  Car    120.881
   8   10   12   C3  Car  Car    107.992
   8   10   15   C3  Car  Car    131.121
  12   10   15  Car  Car  Car    120.886
   9   11   12  Car  Car  Car    108.000
   9   11   17  Car  Car  Car    120.889
  12   11   17  Car  Car  Car    131.111
  10   12   11  Car  Car  Car    108.006
  10   12   16  Car  Car  Car    120.879
  11   12   16  Car  Car  Car    131.116
   1   13    8   O3   C3   C3    120.001
   1   13   35   O3   C3   HC     80.004
   1   13   36   O3   C3   HC    160.002
   8   13   35   C3   C3   HC    159.996
   8   13   36   C3   C3   HC     79.997
  35   13   36   HC   C3   HC     79.999
   9   14   19  Car  Car  Car    119.563
   9   14   37  Car  Car   HC    120.211
  19   14   37  Car  Car   HC    120.226
  10   15   18  Car  Car  Car    119.563
  10   15   38  Car  Car   HC    120.211
  18   15   38  Car  Car   HC    120.226
  12   16   20  Car  Car  Car    119.558
  12   16   40  Car  Car   HC    120.222
  20   16   40  Car  Car   HC    120.221
  11   17   21  Car  Car  Car    119.553
  11   17   39  Car  Car   HC    120.226
  21   17   39  Car  Car   HC    120.221
  15   18   20  Car  Car  Car    119.556
  15   18   41  Car  Car   HC    120.227
  20   18   41  Car  Car   HC    120.216
  14   19   21  Car  Car  Car    119.556
  14   19   42  Car  Car   HC    120.227
  21   19   42  Car  Car   HC    120.216
  16   20   18  Car  Car  Car    119.558
  16   20   43  Car  Car   HC    120.225
  18   20   43  Car  Car   HC    120.217
  17   21   19  Car  Car  Car    119.558
  17   21   44  Car  Car   HC    120.225
  19   21   44  Car  Car   HC    120.217
   1   22    2   O3   C2   O2    120.001
   1   22    7   O3   C2  Nam    120.001
   2   22    7   O2   C2  Nam    119.999
   7   23   24  Nam   C3   C3    120.001
   7   23   25  Nam   C3   C2    120.001
   7   23   45  Nam   C3   HC     60.003
  24   23   25   C3   C3   C2    119.999
  24   23   45   C3   C3   HC    179.974
  25   23   45   C2   C3   HC     59.998
  23   24   26   C3   C3   C2    120.001
  23   24   47   C3   C3   HC    159.993
  23   24   48   C3   C3   HC     80.004
  26   24   47   C2   C3   HC     80.006
  26   24   48   C2   C3   HC    159.996
  47   24   48   HC   C3   HC     79.990
   3   25    4   O3   C2   O2    119.998
   3   25   23   O3   C2   C3    120.001
   4   25   23   O2   C2   C3    120.001
   5   26    6   O3   C2   O2    119.999
   5   26   24   O3   C2   C3    120.001
   6   26   24   O2   C2   C3    120.001
   3   27   28   O3   C3  Car    119.998
   3   27   49   O3   C3   HC     79.998
   3   27   50   O3   C3   HC    159.998
  28   27   49  Car   C3   HC    160.004
  28   27   50  Car   C3   HC     80.004
  49   27   50   HC   C3   HC     80.000
  27   28   29   C3  Car  Car    120.001
  27   28   30   C3  Car  Car    119.998
  29   28   30  Car  Car  Car    120.001
  28   29   31  Car  Car  Car    120.001
  28   29   51  Car  Car   HC    119.998
  31   29   51  Car  Car   HC    120.002
  28   30   32  Car  Car  Car    119.998
  28   30   52  Car  Car   HC    120.000
  32   30   52  Car  Car   HC    120.002
  29   31   33  Car  Car  Car    120.001
  29   31   53  Car  Car   HC    120.002
  33   31   53  Car  Car   HC    119.998
  30   32   33  Car  Car  Car    119.998
  30   32   54  Car  Car   HC    120.002
  33   32   54  Car  Car   HC    120.000
  31   33   32  Car  Car  Car    120.001
  31   33   56  Car  Car   HC    120.001
  32   33   56  Car  Car   HC    119.998


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


CHIRAL ATOMS
  54   32   33   56      0.026