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(2S)-4-benzyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid
(2S)-4-benzyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid ID: AN-9832
CAS:86060-84-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O	13966931
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    4.5826     3.0000     0.0000 
   O   4    4.3589     3.6056     2.6458     0.0000 
   O   5    3.6056     3.6055     4.0000     1.7320     0.0000 
   O   6    4.5826     3.4641     1.7320     1.0001     2.6458     0.0000 
   N   7    1.7320     1.7320     3.4641     2.6458     2.0000     3.0000 
   C   8    1.7320     3.0000     6.0000     6.0828     5.2915     6.2450 
   C   9    2.0886     3.6779     6.6373     6.3452     5.3007     6.6521 
   C  10    2.6767     3.6779     6.6373     6.9764     6.2696     7.0609 
   C  11    3.0608     4.5663     7.5554     7.3448     6.2821     7.6388 
   C  12    3.3317     4.5663     7.5554     7.6904     6.8112     7.8623 
   C  13    1.0000     2.0000     5.0000     5.1962     4.5826     5.2915 
   C  14    2.0885     3.8195     6.6123     5.9065     4.6540     6.3563 
   C  15    3.2683     3.8195     6.6123     7.3381     6.8513     7.2830 
   C  16    4.3390     5.4539     8.4075     8.6903     7.8487     8.8199 
   C  17    3.8369     5.4539     8.4075     7.9502     6.7218     8.3416 
   C  18    4.2897     4.8370     7.5592     8.3756     7.8839     8.3004 
   C  19    3.1059     4.8370     7.5592     6.6246     5.2091     7.1685 
   C  20    4.7436     5.5701     8.4093     9.0034     8.3388     9.0197 
   C  21    3.8551     5.5701     8.4093     7.6250     6.2431     8.1287 
   C  22    1.0000     1.0000     3.6055     3.4641     3.0000     3.6055 
   C  23    2.6457     2.0000     2.6457     1.7321     1.7321     2.0000 
   C  24    3.0000     1.7320     1.7320     2.0000     2.6458     1.7320 
   C  25    3.4641     3.0000     3.0000     1.0000     1.0000     1.7321 
   C  26    4.0000     2.6457     1.0000     1.7321     3.0000     1.0000 
   C  27    5.5678     4.0000     1.0000     3.0000     4.5826     2.0000 
   C  28    6.2450     4.5826     1.7321     4.0001     5.5678     3.0000 
   C  29    7.2111     5.5678     2.6458     4.5827     6.2450     3.6056 
   C  30    6.0828     4.3589     2.0000     4.5826     6.0000     3.6055 
   C  31    7.9373     6.2450     3.4641     5.5678     7.2111     4.5826 
   C  32    6.9282     5.1962     3.0000     5.5678     7.0000     4.5826 
   C  33    7.8102     6.0828     3.6056     6.0000     7.5499     5.0000 
   H  34    1.2582     2.7741     5.7451     5.6051     4.7228     5.8389 
   H  35    1.0813     1.4332     4.4225     4.8211     4.3998     4.8263 
   H  36    1.5968     2.1944     5.1441     5.6149     5.1245     5.6193 
   H  37    1.7041     3.4169     6.1039     5.2965     4.0351     5.7704 
   H  38    3.1407     3.4169     6.1039     6.9953     6.6425     6.8714 
   H  39    4.4126     5.9928     8.9654     8.5640     7.3417     8.9421 
   H  40    4.7842     5.9928     8.9655     9.1430     8.2201     9.3165 
   H  41    4.7127     5.0756     7.6629     8.6607     8.2738     8.5190 
   H  42    3.3698     5.0756     7.6629     6.5150     5.0039     7.1320 
   H  43    5.3634     6.1613     8.9680     9.6154     8.9587     9.6175 
   H  44    4.4379     6.1613     8.9680     8.0772     6.6313     8.6229 
   H  45    2.6009     2.3716     3.2380     1.8397     1.2347     2.3716 
   H  46    1.8397     2.2901     4.0130     2.8292     1.7732     3.3533 
   H  47    3.1670     1.6278     1.4156     2.5069     3.2657     2.0296 
   H  48    2.4267     1.1266     2.1828     2.5069     2.8114     2.3451 
   H  49    5.3983     3.9399     1.0812     2.4267     4.0630     1.4331 
   H  50    6.1177     4.5875     1.5967     3.1671     4.8385     2.1943 
   H  51    4.8708     4.2100     3.1408     0.6200     1.8397     1.4158 
   H  52    7.4070     5.8193     2.8292     4.4187     6.1257     3.4849 
   H  53    5.5285     3.7980     1.7733     4.4187     5.7153     3.4849 
   H  54    8.5255     6.8428     4.0131     5.9770     7.6541     5.0104 
   H  55    6.9559     5.2330     3.3533     5.9770     7.3297     5.0104 
   H  56    8.3333     6.6018     4.2100     6.6200     8.1660     5.6199 

              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     1.0000     1.6180     0.0000 
   C  11    4.7030     1.6180     0.9999     1.6180     0.0000 
   C  12    5.0579     1.6180     1.6180     0.9999     1.0000     0.0000 
   C  13    2.6457     1.0000     1.7820     1.7820     2.5876     2.5876 
   C  14    3.3569     1.8587     1.0416     2.6436     1.7759     2.6082 
   C  15    4.8897     1.8588     2.6437     1.0417     2.6083     1.7760 
   C  16    6.0704     2.6083     2.6437     1.7761     1.8588     1.0417 
   C  17    5.3516     2.6083     1.7760     2.6436     1.0416     1.8587 
   C  18    5.9289     2.7661     3.3792     1.8002     3.0557     2.0694 
   C  19    4.2002     2.7661     1.8001     3.3791     2.0693     3.0556 
   C  20    6.4549     3.0557     3.3792     2.0694     2.7662     1.8002 
   C  21    5.1368     3.0557     2.0694     3.3792     1.8002     2.7662 
   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     5.3564     6.0499     6.1914 
   C  25    1.7321     5.1962     5.3932     6.1232     6.3929     6.7871 
   C  26    2.6457     5.5678     6.0881     6.3140     7.0483     7.1701 
   C  27    4.3589     7.0000     7.6308     7.6308     8.5534     8.5534 
   C  28    5.1962     7.5498     8.2594     8.0880     9.1415     9.0462 
   C  29    6.0828     8.5440     9.2409     9.0880    10.1313    10.0455 
   C  30    5.2915     7.2111     8.0020     7.6437     8.8257     8.6272 
   C  31    6.9282     9.1652     9.9188     9.6321    10.7726    10.6106 
   C  32    6.2450     7.9373     8.7762     8.2833     9.5550     9.2791 
   C  33    7.0000     8.8882     9.7055     9.2622    10.5060    10.2557 
   H  34    2.9634     0.6200     0.9064     1.6153     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     1.4933     2.6728     2.4336 
   H  37    2.7776     2.0230     1.4559     2.9362     2.3299     3.0736 
   H  38    4.6513     2.0230     2.9362     1.4559     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     3.2869     3.9631     2.3594     3.6741     2.6893 
   H  42    4.2317     3.2869     2.3594     3.9631     2.6893     3.6741 
   H  43    7.0734     3.6741     3.9631     2.6893     3.2869     2.3594 
   H  44    5.6472     3.6740     2.6892     3.9630     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     4.4964     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    4.0506     6.9193     7.4827     7.6136     8.4318     8.5039 
   H  50    4.8281     7.5856     8.1922     8.2339     9.1259     9.1491 
   H  51    3.1408     6.6018     6.8075     7.5158     7.8069     8.1987 
   H  52    6.1648     8.8161     9.4665     9.4100    10.3820    10.3502 
   H  53    4.8399     6.6109     7.4167     7.0287     8.2274     8.0141 
   H  54    7.4716     9.7747    10.5193    10.2495    11.3799    11.2266 
   H  55    6.4221     7.8437     8.7206     8.1182     9.4554     9.1178 
   H  56    7.5792     9.3512    10.1918     9.6814    10.9686    10.6790 

              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    3.8167     1.8001     4.3973     3.3969     1.0417     4.8355 
   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     4.9169     6.5678     7.8021     6.9684     7.6094 
   C  26    4.5826     5.9335     6.4441     8.0880     7.8301     7.4428 
   C  27    6.0000     7.5785     7.5785     9.3986     9.3986     8.5083 
   C  28    6.5574     8.3036     7.9138     9.8288    10.0354     8.7828 
   C  29    7.5498     9.2553     8.9073    10.8283    11.0162     9.7665 
   C  30    6.2450     8.1703     7.3562     9.3396     9.7693     8.1630 
   C  31    8.1854    10.0088     9.3561    11.3368    11.6933    10.1554 
   C  32    7.0000     9.0149     7.8936     9.9247    10.5268     8.6245 
   C  33    7.9373     9.8985     8.8893    10.9155    11.4657     9.6245 
   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     0.6201     3.8791     4.0934     2.6893     4.7362 
   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    3.7134     4.9985     1.4558     2.3593     4.5186     0.6199 
   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    5.9239     7.3488     7.6460     9.3892     9.2338     8.6088 
   H  50    6.5860     8.1003     8.1953    10.0042     9.9539     9.1276 
   H  51    5.7415     6.3034     7.9127     9.2097     8.3641     8.9524 
   H  52    7.8169     9.4152     9.2868    11.1665    11.2361    10.1745 
   H  53    5.6520     7.6169     6.7362     8.7208     9.1794     7.5462 
   H  54    8.7923    10.5906     9.9760    11.9561    12.2947    10.7736 
   H  55    6.9386     9.0295     7.6586     9.7114    10.4485     8.3364 
   H  56    8.4157    10.4213     9.2588    11.3031    11.9423     9.9528 

              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     4.4110     0.0000 
   C  22    3.9868     5.5436     4.8054     0.0000 
   C  23    5.1855     7.2730     6.1332     1.7320     0.0000 
   C  24    5.8644     7.2932     6.7492     2.0000     1.0000     0.0000 
   C  25    5.6246     8.1751     6.6265     2.6458     1.0001     1.7321 
   C  26    6.8293     8.2110     7.7318     3.0000     1.7320     1.0000 
   C  27    8.5082     9.3779     9.3779     4.5826     3.4641     2.6457 
   C  28    9.2678     9.7077    10.0936     5.2915     4.3589     3.4641 
   C  29   10.2049    10.6991    11.0504     6.2450     5.1962     4.3589 
   C  30    9.1731     9.1272     9.9291     5.1962     4.5826     3.6056 
   C  31   10.9837    11.1250    11.7918     7.0000     6.0828     5.1962 
   C  32   10.0323     9.6229    10.7481     6.0828     5.5677     4.5826 
   C  33   10.9039    10.6222    11.6512     6.9282     6.2450     5.2915 
   H  34    2.4241     3.6536     2.9113     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     4.1199     2.1829     3.8917     3.8982 
   H  37    1.4558     4.8262     2.3594     2.5360     3.7739     4.4143 
   H  38    4.7361     2.3594     4.8262     3.6594     5.3068     5.1426 
   H  39    2.3594     3.2898     1.4559     5.4123     6.9511     7.4120 
   H  40    3.9421     1.4558     3.2899     5.7194     7.4265     7.6390 
   H  41    5.6621     1.4558     5.4554     5.3099     6.9715     6.7947 
   H  42    0.6200     5.4554     1.4558     4.1643     5.1859     5.9425 
   H  43    5.3471     0.6200     4.8462     6.1580     7.8859     7.8885 
   H  44    1.4559     4.8461     0.6199     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     6.2287     1.4332     1.0813     0.6200 
   H  49    8.2425     9.4372     9.1473     4.3997     3.1021     2.4059 
   H  50    9.0094     9.9943     9.9003     5.1245     3.8917     3.1512 
   H  51    6.9608     9.5564     7.9792     4.0130     2.2901     2.6200 
   H  52   10.3367    11.0849    11.2151     6.4222     5.2330     4.4726 
   H  53    8.6288     8.5081     9.3631     4.6695     4.2029     3.2069 
   H  54   11.5577    11.7444    12.3779     7.5792     6.6018     5.7415 
   H  55   10.0592     9.3512    10.7286     6.1647     5.8193     4.8212 
   H  56   11.4346    10.9644    12.1604     7.4716     6.8428     5.8808 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0000     0.0000 
   C  27    3.6056     1.7320     0.0000 
   C  28    4.5827     2.6458     1.0001     0.0000 
   C  29    5.2916     3.4641     1.7321     1.0000     0.0000 
   C  30    5.0001     3.0000     1.7321     1.0000     1.7320     0.0000 
   C  31    6.2450     4.3589     2.6458     1.7320     1.0000     2.0000 
   C  32    6.0000     4.0000     2.6458     1.7320     2.0000     1.0000 
   C  33    6.5575     4.5826     3.0000     2.0000     1.7320     1.7320 
   H  34    4.6884     5.2279     6.7412     7.3566     8.3400     7.0963 
   H  35    4.0507     4.0630     5.4216     5.9534     6.9482     5.6266 
   H  36    4.8282     4.8385     6.1381     6.6126     7.6120     6.2098 
   H  37    4.3042     5.3864     7.0558     7.8121     8.7496     7.7295 
   H  38    6.2774     5.9978     7.0558     7.3531     8.3424     6.7694 
   H  39    7.5842     8.4119     9.9600    10.5745    11.5604    10.2771 
   H  40    8.2324     8.6126     9.9600    10.4117    11.4116     9.9390 
   H  41    7.9386     7.6258     8.5852     8.7904     9.7600     8.1149 
   H  42    5.5190     6.8775     8.5852     9.3876    10.3011     9.3574 
   H  43    8.7921     8.7968     9.9287    10.2285    11.2150     9.6181 
   H  44    7.0772     8.2651     9.9287    10.6627    11.6124    10.5191 
   H  45    0.8743     2.2901     4.0130     4.9341     5.7415     5.1928 
   H  46    1.8397     3.1408     4.8708     5.7415     6.6019     5.8809 
   H  47    2.3452     1.0813     2.4060     3.1022     4.0507     3.1103 
   H  48    2.0296     1.5967     3.1512     3.8917     4.8281     3.8981 
   H  49    3.1102     1.4155     0.6200     1.5969     2.1830     2.3452 
   H  50    3.8982     2.1829     0.6200     1.0813     1.4156     2.0295 
   H  51    1.4158     2.2901     3.3533     4.3434     4.8213     5.0105 
   H  52    5.2100     3.5191     1.8397     1.4158     0.6201     2.2901 
   H  53    4.7207     2.7431     1.8397     1.4158     2.2901     0.6200 
   H  54    6.7056     4.8708     3.1408     2.2901     1.4158     2.6200 
   H  55    6.3328     4.3433     3.1408     2.2900     2.6199     1.4157 
   H  56    7.1725     5.1927     3.6200     2.6199     2.2900     2.2900 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   C  33    1.0000     1.0000     0.0000 
   H  34    9.0128     7.8761     8.8017     0.0000 
   H  35    7.5715     6.3803     7.3173     1.5091     0.0000 
   H  36    8.1849     6.9001     7.8630     1.3136     0.7971     0.0000 
   H  37    9.5289     8.6017     9.4613     1.4575     2.5974     2.7007 
   H  38    8.7681     7.2875     8.2847     2.5620     2.2455     1.5448 
   H  39   12.2173    11.0108    11.9608     3.2219     4.6507     4.1250 
   H  40   11.9343    10.5350    11.5242     3.5441     4.5599     3.8218 
   H  41   10.0908     8.5098     9.5081     3.8998     3.8945     3.1493 
   H  42   11.1145    10.2460    11.0890     2.8784     4.2220     4.1918 
   H  43   11.6111    10.0772    11.0772     4.2694     4.8057     4.0087 
   H  44   12.3677    11.3474    12.2441     3.5272     5.0315     4.7397 
   H  45    6.6487     6.1810     6.8429     3.8164     3.2553     4.0149 
   H  46    7.4716     6.8429     7.5792     2.9576     2.7170     3.3947 
   H  47    4.8211     4.0631     4.8263     4.3363     3.0609     3.8149 
   H  48    5.6148     4.8384     5.6192     3.6373     2.4902     3.2787 
   H  49    3.1513     3.2657     3.5889     6.6111     5.3731     6.1230 
   H  50    2.4059     2.8113     2.9561     7.3090     6.0150     6.7407 
   H  51    5.8193     5.9770     6.3328     6.1020     5.3920     6.1817 
   H  52    1.4158     2.6200     2.2901     8.5739     7.2283     7.9227 
   H  53    2.6200     1.4158     2.2901     6.5123     5.0324     5.6011 
   H  54    0.6200     2.2901     1.4158     9.6139     8.1799     8.7995 
   H  55    2.2900     0.6200     1.4158     7.8310     6.3235     6.7848 
   H  56    1.4157     1.4158     0.6200     9.2915     7.7961     8.3104 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.0184     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     4.5444     2.8787     0.0000 
   H  42    1.6658     5.2874     2.8788     4.5445     6.2666     0.0000 
   H  43    5.4159     2.8787     3.6205     1.6658     1.6657     5.9661 
   H  44    2.8787     5.4158     1.6658     3.6205     5.9660     1.6657 
   H  45    3.4635     5.4983     6.7244     7.3602     7.1495     4.7621 
   H  46    2.4674     4.9319     5.7460     6.4784     6.5383     3.7831 
   H  47    4.7100     4.9231     7.5541     7.6205     6.5460     6.2967 
   H  48    3.9227     4.5434     6.8365     7.0227     6.2012     5.5009 
   H  49    6.8014     7.1530     9.8105     9.9326     8.7290     8.2790 
   H  50    7.5629     7.6748    10.5221    10.5618     9.2050     9.0595 
   H  51    5.6863     7.5848     8.9818     9.6459     9.2505     6.8030 
   H  52    8.8868     8.7368    11.7946    11.7394    10.1962    10.3965 
   H  53    7.1932     6.1499     9.6806     9.3209     7.5050     8.8336 
   H  54   10.1020     9.3878    12.8225    12.5532    10.7051    11.6751 
   H  55    8.6497     7.0442    10.9095    10.3269     8.1830    10.3079 
   H  56    9.9986     8.6473    12.4245    11.9163     9.8030    11.6357 

              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   10.0050     9.6800     3.6062     4.5177     2.3121     2.9752 
   H  50   10.5467    10.4409     4.4027     5.3074     2.9753     3.6917 
   H  51   10.1710     8.4031     2.2901     3.2380     3.1206     3.1205 
   H  52   11.6151    11.7625     5.7415     6.6486     4.2429     4.9904 
   H  53    9.0010     9.9579     4.8213     5.4429     2.6630     3.4289 
   H  54   12.2294    12.9499     7.1536     8.0021     5.3921     6.1816 
   H  55    9.7808    11.3358     6.4384     7.0323     4.2619     5.0066 
   H  56   11.3989    12.7582     7.4443     8.1644     5.3995     6.1882 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    2.7466     3.4185     0.0000 
   H  52    2.1356     1.3414     4.5826     0.0000 
   H  53    2.3981     2.2860     4.9004     2.8059     0.0000 
   H  54    3.5956     2.8161     6.1810     1.6200     3.2400     0.0000 
   H  55    3.7574     3.3699     6.4201     3.2400     1.6199     2.8059 
   H  56    4.2080     3.5650     6.9507     2.8059     2.8059     1.6199 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56    1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4494406112
   O   2   -0.2264674172
   O   3   -0.4598160874
   O   4   -0.4793170648
   O   5   -0.2488979884
   O   6   -0.2507582642
   N   7   -0.2673766603
   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    0.4009592033
   C  23    0.1330511839
   C  24    0.0737448992
   C  25    0.3258993145
   C  26    0.3097253846
   C  27    0.1175126266
   C  28   -0.0103064553
   C  29   -0.0553579439
   C  30   -0.0553579439
   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    0.0620656495
   H  46    0.1528606018
   H  47    0.0401345564
   H  48    0.0401345564
   H  49    0.0748609851
   H  50    0.0748609851
   H  51    0.2951131244
   H  52    0.0621359022
   H  53    0.0621359022
   H  54    0.0617677771
   H  55    0.0617677771
   H  56    0.0617583660


BOND ANGLES
  13    1   22   C3   O3   C2    120.001
  26    3   27   C2   O3   C3    120.001
  25    4   51   C2   O3   HO    120.002
  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    107.997
   9    8   13  Car   C3   C3    126.001
   9    8   34  Car   C3   HC     63.004
  10    8   13  Car   C3   C3    126.001
  10    8   34  Car   C3   HC    171.002
  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    108.001
   8   10   15   C3  Car  Car    131.119
  12   10   15  Car  Car  Car    120.880
   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    108.000
  10   12   16  Car  Car  Car    120.884
  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    120.220
  19   14   37  Car  Car   HC    120.217
  10   15   18  Car  Car  Car    119.564
  10   15   38  Car  Car   HC    120.210
  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    119.554
  11   17   39  Car  Car   HC    120.226
  21   17   39  Car  Car   HC    120.220
  15   18   20  Car  Car  Car    119.556
  15   18   41  Car  Car   HC    120.225
  20   18   41  Car  Car   HC    120.218
  14   19   21  Car  Car  Car    119.562
  14   19   42  Car  Car   HC    120.227
  21   19   42  Car  Car   HC    120.211
  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    119.552
  17   21   44  Car  Car   HC    120.219
  19   21   44  Car  Car   HC    120.229
   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    119.998
   7   23   45  Nam   C3   HC     60.003
  24   23   25   C3   C3   C2    120.001
  24   23   45   C3   C3   HC    179.974
  25   23   45   C2   C3   HC     59.995
  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
   4   25    5   O3   C2   O2    120.001
   4   25   23   O3   C2   C3    119.998
   5   25   23   O2   C2   C3    120.001
   3   26    6   O3   C2   O2    119.999
   3   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     79.997
   3   27   50   O3   C3   HC    160.004
  28   27   49  Car   C3   HC    160.005
  28   27   50  Car   C3   HC     79.998
  49   27   50   HC   C3   HC     80.007
  27   28   29   C3  Car  Car    119.998
  27   28   30   C3  Car  Car    120.001
  29   28   30  Car  Car  Car    120.001
  28   29   31  Car  Car  Car    120.001
  28   29   52  Car  Car   HC    119.997
  31   29   52  Car  Car   HC    120.002
  28   30   32  Car  Car  Car    119.999
  28   30   53  Car  Car   HC    120.001
  32   30   53  Car  Car   HC    120.001
  29   31   33  Car  Car  Car    119.999
  29   31   54  Car  Car   HC    120.001
  33   31   54  Car  Car   HC    120.001
  30   32   33  Car  Car  Car    120.001
  30   32   55  Car  Car   HC    119.998
  33   32   55  Car  Car   HC    120.002
  31   33   32  Car  Car  Car    120.001
  31   33   56  Car  Car   HC    119.998
  32   33   56  Car  Car   HC    120.002


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   26    6      0.026
  27    3   26   24    179.974
  26    3   27   28    179.974
  26    3   27   49      0.026
  26    3   27   50      0.026
  51    4   25    5      0.026
  51    4   25   23    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    4    179.974
   7   23   25    5      0.026
  24   23   25    4      0.026
  24   23   25    5    179.974
  45   23   25    4    179.974
  45   23   25    5      0.026
  23   24   26    3    179.974
  23   24   26    6      0.026
  47   24   26    3      0.026
  47   24   26    6    179.974
  48   24   26    3      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   52      0.026
  30   28   29   31      0.026
  30   28   29   52    179.974
  27   28   30   32    179.974
  27   28   30   53      0.026
  29   28   30   32      0.026
  29   28   30   53    179.974
  28   29   31   33      0.026
  28   29   31   54    179.974
  52   29   31   33    179.974
  52   29   31   54      0.026
  28   30   32   33      0.026
  28   30   32   55    179.974
  53   30   32   33    179.974
  53   30   32   55      0.026
  29   31   33   32      0.026
  29   31   33   56    179.974
  54   31   33   32    179.974
  54   31   33   56      0.026
  30   32   33   31      0.026
  30   32   33   56    179.974
  55   32   33   31    179.974
  55   32   33   56      0.026


CHIRAL ATOMS
  55   32   33   56      0.026