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(2,3,4,5,6-pentafluorophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoate
(2,3,4,5,6-pentafluorophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoate ID: AN-35598
CAS:86060-99-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(OC(=O)C(NC(=O)OCC2c3c(c4c2cccc4)cccc3)CC(=O)N)c(F)c(F)c(F)c1F	4640669
FORMULA: C25H17F5N2O5
MASS: 520.4049
EXACT MASS: 520.1057628
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    3.4641     0.0000 
   F   3    4.0000     2.0000     0.0000 
   F   4    2.0000     4.0000     3.4641     0.0000 
   F   5    3.4641     3.4641     2.0000     2.0000     0.0000 
   O   6    4.5826     6.2450     7.8102     6.5574     7.9372     0.0000 
   O   7    4.5826     5.1961     7.0000     6.5574     7.5498     1.7320 
   O   8    2.0000     2.0000     3.4641     3.4641     4.0000     4.3589 
   O   9    1.0000     3.6056     4.5826     2.9999     4.3589     3.6056 
   O  10    3.0000     1.7320     3.6056     4.3589     4.5826     4.5826 
   N  11    3.0000     4.5826     6.0828     5.0000     6.2450     1.7320 
   N  12    4.5826     2.9999     5.0000     6.0827     6.2449     4.5826 
   C  13    6.2450     7.9372     9.5394     8.1853     9.6436     1.7320 
   C  14    6.1874     8.2833     9.7461     8.0409     9.6440     2.0886 
   C  15    7.2317     8.7762    10.4403     9.1801    10.6125     2.6767 
   C  16    7.1510     9.2791    10.7446     8.9712    10.6131     3.0608 
   C  17    7.7329     9.5550    11.1403     9.6232    11.1696     3.3317 
   C  18    5.5677     7.0000     8.6602     7.5498     8.8881     1.0000 
   C  19    5.4640     7.8936     9.2033     7.2282     8.9257     2.0885 
   C  20    7.8394     9.0149    10.7843     9.8228    11.1314     3.2683 
   C  21    7.5136     9.9247    11.2713     9.2193    10.9677     3.8369 
   C  22    8.7737    10.5268    12.1477    10.6644    12.2075     4.3390 
   C  23    5.9061     8.6245     9.7916     7.5083     9.3205     3.1059 
   C  24    8.8689    10.0323    11.8174    10.8471    12.1719     4.2897 
   C  25    6.9478     9.6229    10.8255     8.5359    10.3596     3.8551 
   C  26    9.2990    10.7480    12.4656    11.2401    12.6807     4.7436 
   C  27    2.6458     3.6055     5.1962     4.5826     5.5677     2.6457 
   C  28    4.0000     5.2915     6.9282     6.0000     7.2111     1.0000 
   C  29    3.4641     3.4641     5.2915     5.2915     6.0000     3.0000 
   C  30    1.7321     3.0000     4.3589     3.6055     4.5826     3.4641 
   C  31    3.6055     2.6457     4.5826     5.1961     5.5677     4.0000 
   C  32    1.7320     1.7321     2.6457     2.6457     2.9999     5.1962 
   C  33    1.0000     2.6458     3.0000     1.7320     2.6457     5.2915 
   C  34    2.6457     1.0001     1.7320     2.9999     2.6457     6.0828 
   C  35    3.0000     1.7321     1.0000     2.6457     1.7320     6.9282 
   C  36    1.7320     3.0000     2.6457     1.0000     1.7320     6.2450 
   C  37    2.6457     2.6458     1.7320     1.7320     1.0000     7.0000 
   H  38    5.6628     7.5027     9.0452     7.5888     9.0809     1.2582 
   H  39    5.3984     6.5507     8.2754     7.3967     8.6245     1.0813 
   H  40    6.1177     7.3455     9.0713     8.1090     9.3908     1.5968 
   H  41    7.6398     8.6016    10.4152     9.6360    10.8585     3.1407 
   H  42    4.8545     7.2875     8.5835     6.6433     8.3179     1.7040 
   H  43    9.1209    11.0108    12.5888    10.9740    12.5727     4.7842 
   H  44    8.1303    10.5350    11.8908     9.8238    11.5823     4.4126 
   H  45    9.2670    10.2460    12.0756    11.2568    12.5175     4.7128 
   H  46    5.6219     8.5099     9.5681     7.1230     8.9838     3.3698 
   H  47    7.2812    10.0772    11.2087     8.7806    10.6493     4.4379 
   H  48    9.9182    11.3474    13.0763    11.8573    13.3005     5.3634 
   H  49    2.2146     3.8242     5.2330     4.2028     5.3762     2.6009 
   H  50    2.7430     4.8212     6.1648     4.7206     6.1257     1.8397 
   H  51    4.0761     3.7221     5.6351     5.8749     6.4872     3.1670 
   H  52    3.7221     4.0761     5.8749     5.6350     6.4872     2.4267 
   H  53    4.8212     2.7430     4.7206     6.1647     6.1256     5.1927 
   H  54    5.0105     3.6200     5.6200     6.6018     6.8428     4.4187 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.6055     0.0000 
   O   9    3.6055     1.7321     0.0000 
   O  10    3.4641     1.0000     2.6458     0.0000 
   N  11    1.7320     2.6457     2.0000     3.0000     0.0000 
   N  12    3.0000     2.6457     4.0000     1.7320     3.4641     0.0000 
   C  13    3.0000     6.0827     5.2915     6.2450     3.4641     6.0000 
   C  14    3.6779     6.3452     5.3007     6.6521     3.7046     6.6373 
   C  15    3.6779     6.9764     6.2696     7.0609     4.3965     6.6373 
   C  16    4.5663     7.3448     6.2821     7.6388     4.7030     7.5554 
   C  17    4.5663     7.6904     6.8112     7.8623     5.0579     7.5554 
   C  18    2.0000     5.1961     4.5826     5.2915     2.6457     5.0000 
   C  19    3.8195     5.9065     4.6540     6.3563     3.3569     6.6123 
   C  20    3.8195     7.3380     6.8513     7.2830     4.8897     6.6123 
   C  21    5.4539     7.9502     6.7218     8.3416     5.3516     8.4075 
   C  22    5.4539     8.6902     7.8487     8.8199     6.0704     8.4075 
   C  23    4.8370     6.6246     5.2091     7.1685     4.2002     7.5592 
   C  24    4.8370     8.3755     7.8839     8.3004     5.9289     7.5592 
   C  25    5.5701     7.6250     6.2431     8.1287     5.1368     8.4092 
   C  26    5.5701     9.0034     8.3388     9.0197     6.4549     8.4093 
   C  27    2.0000     1.7320     1.7321     2.0000     1.0000     2.6457 
   C  28    1.0000     3.4641     3.0000     3.6055     1.0000     3.6055 
   C  29    1.7320     2.0000     2.6458     1.7320     1.7320     1.7320 
   C  30    2.9999     1.0000     1.0001     1.7320     1.7320     2.9999 
   C  31    2.6457     1.7320     3.0000     1.0000     2.6457     1.0000 
   C  32    4.5826     1.0001     2.0000     1.7321     3.4641     3.4641 
   C  33    5.0000     1.7321     1.7320     2.6458     3.6056     4.3589 
   C  34    5.2915     1.7321     3.0000     2.0000     4.3589     3.6055 
   C  35    6.2450     2.6458     3.6055     3.0000     5.1962     4.5826 
   C  36    6.0000     2.6458     2.6457     3.4641     4.5826     5.1961 
   C  37    6.5574     3.0000     3.4641     3.6055     5.2915     5.2915 
   H  38    2.7741     5.6051     4.7228     5.8389     2.9634     5.7451 
   H  39    1.4332     4.8211     4.3998     4.8263     2.4059     4.4225 
   H  40    2.1944     5.6148     5.1245     5.6193     3.1512     5.1441 
   H  41    3.4169     6.9952     6.6425     6.8714     4.6513     6.1039 
   H  42    3.4168     5.2965     4.0352     5.7704     2.7776     6.1038 
   H  43    5.9928     9.1430     8.2201     9.3165     6.5062     8.9655 
   H  44    5.9928     8.5640     7.3417     8.9421     5.9578     8.9654 
   H  45    5.0757     8.6607     8.2739     8.5190     6.2941     7.6629 
   H  46    5.0756     6.5150     5.0039     7.1320     4.2317     7.6629 
   H  47    6.1613     8.0772     6.6313     8.6229     5.6472     8.9680 
   H  48    6.1613     9.6153     8.9587     9.6175     7.0734     8.9680 
   H  49    2.3716     1.8397     1.2347     2.3716     0.8743     3.2380 
   H  50    2.2901     2.8292     1.7732     3.3533     0.6201     4.0130 
   H  51    1.6278     2.5068     3.2657     2.0296     2.1828     1.4156 
   H  52    1.1266     2.5068     2.8114     2.3451     1.4156     2.1828 
   H  53    3.6200     2.8291     4.3433     1.8396     4.0130     0.6200 
   H  54    2.7431     3.1408     4.3434     2.2901     3.5192     0.6201 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0001     1.6181     0.0000 
   C  16    1.6180     0.9999     1.6181     0.0000 
   C  17    1.6180     1.6180     1.0000     1.0000     0.0000 
   C  18    1.0000     1.7820     1.7821     2.5876     2.5876     0.0000 
   C  19    1.8587     1.0416     2.6437     1.7759     2.6082     2.2729 
   C  20    1.8588     2.6437     1.0416     2.6083     1.7760     2.2730 
   C  21    2.6083     1.7760     2.6437     1.0416     1.8587     3.5285 
   C  22    2.6083     2.6437     1.7760     1.8588     1.0417     3.5285 
   C  23    2.7661     1.8001     3.3792     2.0693     3.0556     3.3014 
   C  24    2.7661     3.3792     1.8001     3.0557     2.0694     3.3015 
   C  25    3.0556     2.0693     3.3792     1.8001     2.7661     3.8166 
   C  26    3.0557     3.3792     2.0693     2.7662     1.8002     3.8167 
   C  27    4.3589     4.6797     5.2445     5.6742     5.9716     3.4641 
   C  28    2.6457     3.0883     3.5129     4.0553     4.2636     1.7320 
   C  29    4.5826     5.0881     5.3565     6.0499     6.1914     3.6055 
   C  30    5.1961     5.3932     6.1232     6.3929     6.7871     4.3589 
   C  31    5.5678     6.0881     6.3141     7.0483     7.1701     4.5826 
   C  32    6.9282     7.1027     7.8523     8.1006     8.5175     6.0828 
   C  33    7.0000     7.0327     7.9670     8.0134     8.5367     6.2450 
   C  34    7.8102     8.0389     8.7083     9.0386     9.4141     6.9282 
   C  35    8.6602     8.8210     9.5825     9.8168    10.2484     7.8102 
   C  36    7.9372     7.9149     8.9141     8.8818     9.4488     7.2111 
   C  37    8.7178     8.7648     9.6766     9.7450    10.2643     7.9372 
   H  38    0.6200     0.9064     1.6154     1.8211     2.1026     0.9063 
   H  39    1.5967     2.3986     2.2510     3.2016     3.1346     0.6200 
   H  40    1.0812     2.0508     1.4934     2.6728     2.4336     0.6200 
   H  41    2.0230     2.9362     1.4558     3.0736     2.3299     2.1494 
   H  42    2.0229     1.4558     2.9362     2.3299     3.0735     2.1494 
   H  43    3.0736     2.9362     2.3300     2.0231     1.4559     4.0335 
   H  44    3.0736     2.3300     2.9362     1.4559     2.0230     4.0335 
   H  45    3.2870     3.9632     2.3594     3.6742     2.6894     3.7135 
   H  46    3.2869     2.3594     3.9632     2.6893     3.6741     3.7134 
   H  47    3.6740     2.6892     3.9631     2.3593     3.2868     4.4332 
   H  48    3.6741     3.9631     2.6892     3.2869     2.3594     4.4332 
   H  49    4.3318     4.5201     5.2701     5.5199     5.9167     3.5192 
   H  50    3.5192     3.5883     4.4965     4.5839     5.0547     2.8292 
   H  51    4.6147     5.2248     5.3033     6.1513     6.1926     3.6166 
   H  52    3.9716     4.5079     4.7368     5.4584     5.5769     2.9898 
   H  53    6.6200     7.2531     7.2531     8.1741     8.1741     5.6200 
   H  54    5.7153     6.4205     6.2837     7.3028     7.2289     4.7206 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.6489     0.0000 
   C  21    2.0693     3.5958     0.0000 
   C  22    3.5958     2.0693     2.3699     0.0000 
   C  23    1.0415     4.4192     1.8002     3.9012     0.0000 
   C  24    4.4192     1.0415     3.9012     1.8002     5.0547     0.0000 
   C  25    1.8001     4.3972     1.0416     3.3968     1.0417     4.8354 
   C  26    4.3972     1.8001     3.3968     1.0416     4.8354     1.0417 
   C  27    4.3566     5.6232     6.3472     6.9640     5.1855     6.6633 
   C  28    3.0121     3.9234     4.8341     5.2415     3.9868     4.9649 
   C  29    4.9493     5.5512     6.8310     7.1252     5.8644     6.5686 
   C  30    4.9168     6.5678     6.9684     7.8021     5.6246     7.6093 
   C  31    5.9335     6.4441     7.8301     8.0880     6.8293     7.4428 
   C  32    6.5637     8.2682     8.6300     9.5340     7.1855     9.3087 
   C  33    6.3692     8.4951     8.4321     9.5721     6.8651     9.5344 
   C  34    7.5361     9.0595     9.5981    10.4184     8.1780    10.0946 
   C  35    8.2455     9.9795    10.3148    11.2659     8.8106    11.0183 
   C  36    7.1946     9.4701     9.2397    10.4881     7.6077    10.5075 
   C  37    8.0916    10.1683    10.1498    11.2981     8.5513    11.2096 
   H  38    1.4226     2.4608     2.6808     3.1313     2.4241     3.3854 
   H  39    2.8114     2.5212     4.1485     4.0255     3.8511     3.5619 
   H  40    2.7361     1.7409     3.6832     3.2668     3.7300     2.7822 
   H  41    3.8790     0.6200     4.0933     2.6893     4.7361     1.4558 
   H  42    0.6200     3.8790     2.6893     4.0933     1.4558     4.7361 
   H  43    3.7989     2.6893     2.2495     0.6200     3.9421     2.3594 
   H  44    2.6893     3.7989     0.6200     2.2495     2.3594     3.9421 
   H  45    4.9986     1.4558     4.5187     2.3594     5.6622     0.6200 
   H  46    1.4558     4.9986     2.3594     4.5187     0.6200     5.6622 
   H  47    2.3593     4.9675     1.4559     3.8119     1.4559     5.3471 
   H  48    4.9675     2.3593     3.8119     1.4559     5.3471     1.4559 
   H  49    4.0700     5.7553     6.1105     6.9349     4.8211     6.7957 
   H  50    3.0779     5.1022     5.1295     6.0882     3.8229     6.1281 
   H  51    5.2053     5.3814     6.9932     7.0793     6.1656     6.3716 
   H  52    4.4304     4.9397     6.2635     6.5063     5.3784     5.9614 
   H  53    7.2102     7.2103     9.0217     9.0218     8.1462     8.1462 
   H  54    6.4904     6.1812     8.1965     8.0398     7.4715     7.0989 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.4109     0.0000 
   C  27    6.1332     7.2730     0.0000 
   C  28    4.8053     5.5436     1.7320     0.0000 
   C  29    6.7491     7.2932     1.0000     2.0000     0.0000 
   C  30    6.6265     8.1750     1.0000     2.6457     1.7320     0.0000 
   C  31    7.7318     8.2110     1.7320     3.0000     1.0000     2.0000 
   C  32    8.2119     9.8993     2.6458     4.3589     3.0000     1.7321 
   C  33    7.9058    10.0350     3.0000     4.5826     3.6055     2.0000 
   C  34    9.2014    10.7343     3.4641     5.1962     3.6056     2.6458 
   C  35    9.8469    11.6258     4.3589     6.0828     4.5826     3.4641 
   C  36    8.6485    10.9834     4.0000     5.5677     4.5826     3.0000 
   C  37    9.5930    11.7416     4.5826     6.2450     5.0000     3.6056 
   H  38    2.9112     3.6536     3.9011     2.2406     4.2301     4.6883 
   H  39    4.4177     4.2006     3.1022     1.4156     3.1102     4.0507 
   H  40    4.1198     3.4040     3.8917     2.1829     3.8982     4.8281 
   H  41    4.8261     2.3594     5.3068     3.6594     5.1426     6.2774 
   H  42    2.3594     4.8261     3.7739     2.5359     4.4143     4.3042 
   H  43    3.2898     1.4558     7.4265     5.7194     7.6390     8.2324 
   H  44    1.4558     3.2898     6.9511     5.4123     7.4120     7.5842 
   H  45    5.4554     1.4559     6.9715     5.3100     6.7947     7.9386 
   H  46    1.4559     5.4554     5.1859     4.1643     5.9425     5.5190 
   H  47    0.6200     4.8461     6.6367     5.3711     7.2910     7.0772 
   H  48    4.8461     0.6200     7.8859     6.1580     7.8885     8.7920 
   H  49    5.8052     7.3293     0.6201     1.8397     1.6200     0.8743 
   H  50    4.8053     6.5657     1.4158     1.4158     2.2901     1.8397 
   H  51    6.9996     7.1588     1.5967     2.1943     0.6200     2.3451 
   H  52    6.2286     6.6757     1.0813     1.4332     0.6200     2.0295 
   H  53    9.0090     9.0090     3.1407     4.2100     2.2901     3.3532 
   H  54    8.2727     7.9813     2.8292     3.4849     1.8397     3.3533 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.6458     0.0000 
   C  33    3.4641     1.0000     0.0000 
   C  34    3.0000     1.0000     1.7320     0.0000 
   C  35    4.0000     1.7320     2.0000     1.0000     0.0000 
   C  36    4.3589     1.7320     1.0000     2.0000     1.7320     0.0000 
   C  37    4.5826     2.0000     1.7320     1.7320     1.0000     1.0000 
   H  38    5.2279     6.4171     6.4423     7.3223     8.1473     7.3665 
   H  39    4.0630     5.7470     5.9981     6.5470     7.4597     6.9830 
   H  40    4.8385     6.5339     6.7558     7.3422     8.2506     7.7335 
   H  41    5.9978     7.9484     8.2397     8.7008     9.6410     9.2269 
   H  42    5.3864     5.9445     5.7527     6.9184     7.6255     6.5861 
   H  43    8.6126     9.9607     9.9505    10.8645    11.6900    10.8458 
   H  44    8.4119     9.2490     9.0512    10.2160    10.9347     9.8553 
   H  45    7.6259     9.6140     9.8926    10.3641    11.3064    10.8758 
   H  46    6.8775     7.0008     6.6024     7.9998     8.5769     7.2909 
   H  47    8.2651     8.6188     8.2566     9.6145    10.2215     8.9561 
   H  48    8.7968    10.5151    10.6548    11.3456    12.2407    11.6034 
   H  49    2.2901     2.6008     2.7430     3.5191     4.3318     3.7288 
   H  50    3.1408     3.5191     3.4849     4.4726     5.2330     4.4186 
   H  51    1.0813     3.4978     4.1713     4.0024     4.9969     5.1332 
   H  52    1.5967     3.4978     4.0024     4.1713     5.1332     4.9969 
   H  53    1.4158     3.5191     4.4726     3.4849     4.4186     5.2330 
   H  54    1.4158     4.0131     4.8708     4.2101     5.1928     5.7415 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    8.1671     0.0000 
   H  39    7.6549     1.5091     0.0000 
   H  40    8.4274     1.3136     0.7971     0.0000 
   H  41    9.8825     2.5620     2.2455     1.5448     0.0000 
   H  42    7.4769     1.4574     2.5974     2.7006     4.0183     0.0000 
   H  43   11.6813     3.5441     4.5599     3.8218     3.3093     4.3451 
   H  44   10.7679     3.2219     4.6507     4.1250     4.3451     3.3093 
   H  45   11.5442     3.8999     3.8946     3.1494     1.6658     5.2874 
   H  46    8.2549     2.8784     4.2220     4.1918     5.2874     1.6658 
   H  47    9.9180     3.5272     5.0315     4.7397     5.4158     2.8787 
   H  48   12.3609     4.2694     4.8057     4.0087     2.8787     5.4158 
   H  49    4.4186     3.8164     3.2553     4.0149     5.4983     3.4635 
   H  50    5.2100     2.9576     2.7170     3.3947     4.9319     2.4674 
   H  51    5.4895     4.3363     3.0609     3.8149     4.9231     4.7100 
   H  52    5.4894     3.6373     2.4902     3.2787     4.5434     3.9226 
   H  53    5.2100     6.3625     5.0419     5.7602     6.6924     6.6924 
   H  54    5.8809     5.5171     4.1202     4.7983     5.6489     6.0188 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.9731     0.0000 
   H  45    2.8788     4.5445     0.0000 
   H  46    4.5445     2.8788     6.2667     0.0000 
   H  47    3.6205     1.6658     5.9661     1.6657     0.0000 
   H  48    1.6658     3.6205     1.6657     5.9661     5.2371     0.0000 
   H  49    7.3602     6.7244     7.1496     4.7621     6.2769     7.9477 
   H  50    6.4784     5.7460     6.5384     3.7831     5.2788     7.1855 
   H  51    7.6205     7.5541     6.5460     6.2967     7.5634     7.7383 
   H  52    7.0227     6.8365     6.2013     5.5009     6.7852     7.2725 
   H  53    9.5819     9.5819     8.2326     8.2326     9.5627     9.5627 
   H  54    8.6127     8.7349     7.1696     7.6245     8.8489     8.5252 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.0000     0.0000 
   H  51    2.2128     2.7806     0.0000 
   H  52    1.6310     2.0286     0.7970     0.0000 
   H  53    3.7058     4.5380     2.0285     2.7806     0.0000 
   H  54    3.4458     4.1078     1.3414     2.1355     1.0739     0.0000 




ATOMIC CHARGES
   F   1   -0.1983943224
   F   2   -0.1983943224
   F   3   -0.1992194516
   F   4   -0.1992194516
   F   5   -0.1992501002
   O   6   -0.4494406128
   O   7   -0.2264674198
   O   8   -0.4184539599
   O   9   -0.2482930420
   O  10   -0.2759526662
   N  11   -0.2674241906
   N  12   -0.3292592955
   C  13    0.0445939908
   C  14   -0.0290049350
   C  15   -0.0290049350
   C  16   -0.0137372205
   C  17   -0.0137372205
   C  18    0.1048365876
   C  19   -0.0573036677
   C  20   -0.0573036677
   C  21   -0.0537412211
   C  22   -0.0537412211
   C  23   -0.0614457661
   C  24   -0.0614457661
   C  25   -0.0611669520
   C  26   -0.0611669520
   C  27    0.1318115212
   C  28    0.4009586414
   C  29    0.0526170081
   C  30    0.3336283394
   C  31    0.2127965688
   C  32    0.2075537664
   C  33    0.2063578043
   C  34    0.2063578043
   C  35    0.2000557317
   C  36    0.2000557317
   C  37    0.1993125494
   H  38    0.0430859789
   H  39    0.0707292460
   H  40    0.0707292460
   H  41    0.0620668707
   H  42    0.0620668707
   H  43    0.0623704729
   H  44    0.0623704729
   H  45    0.0617671145
   H  46    0.0617671145
   H  47    0.0617762859
   H  48    0.0617762859
   H  49    0.0620189321
   H  50    0.1528598981
   H  51    0.0381934538
   H  52    0.0381934538
   H  53    0.1449303090
   H  54    0.1449303090


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


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


CHIRAL ATOMS
  33   36   37   35      0.026