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3-(4-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
3-(4-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid ID: AN-31147
CAS:163217-43-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(N=[N+]=[N-])cc1)C(=O)O	20674486
FORMULA: C24H20N4O4
MASS: 428.4400
EXACT MASS: 428.1484551
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    2.6457     1.0000     0.0000 
   O   4    4.0000     2.6457     1.7320     0.0000 
   N   5    1.7320     1.7320     2.0000     2.6457     0.0000 
   N   6    7.2111     6.0827     5.1961     3.4641     5.5678     0.0000 
   N   7    7.9373     6.9282     6.0828     4.3589     6.2450     1.0001 
   N   8    8.7178     7.8102     7.0000     5.2915     7.0000     2.0000 
   C   9    1.7320     3.0000     4.0000     5.5678     3.4641     8.8882 
   C  10    2.0886     3.6779     4.6586     6.0881     3.7046     9.2622 
   C  11    2.6767     3.6779     4.6586     6.3141     4.3965     9.7055 
   C  12    3.0608     4.5663     5.5613     7.0483     4.7030    10.2557 
   C  13    3.3317     4.5663     5.5613     7.1701     5.0579    10.5060 
   C  14    1.0000     2.0000     3.0000     4.5826     2.6457     7.9372 
   C  15    2.0885     3.8195     4.7223     5.9335     3.3569     8.8893 
   C  16    3.2683     3.8195     4.7223     6.4441     4.8897     9.8985 
   C  17    3.8369     5.4539     6.4337     7.8301     5.3516    10.9155 
   C  18    4.3390     5.4539     6.4337     8.0880     6.0704    11.4657 
   C  19    3.1059     4.8370     5.7136     6.8293     4.2002     9.6245 
   C  20    4.2897     4.8370     5.7136     7.4428     5.9289    10.9039 
   C  21    3.8551     5.5701     6.5004     7.7318     5.1368    10.6222 
   C  22    4.7436     5.5701     6.5005     8.2110     6.4549    11.6512 
   C  23    2.6457     2.0000     1.7320     1.7320     1.0000     4.5826 
   C  24    3.4641     2.9999     2.6457     2.0000     1.7320     4.0000 
   C  25    1.0000     1.0000     1.7320     3.0000     1.0000     6.2450 
   C  26    4.3589     3.6055     2.9999     1.7320     2.6457     3.0000 
   C  27    3.0000     1.7320     1.0000     1.0000     1.7320     4.3589 
   C  28    5.1962     4.5826     4.0000     2.6458     3.4641     2.6458 
   C  29    4.5826     3.4641     2.6457     1.0000     3.0000     2.6457 
   C  30    6.0828     5.2915     4.5826     3.0000     4.3589     1.7321 
   C  31    5.5678     4.3589     3.4641     1.7320     4.0000     1.7320 
   C  32    6.2450     5.1961     4.3589     2.6457     4.5826     1.0000 
   H  33    1.2582     2.7741     3.7593     5.2279     2.9634     8.4693 
   H  34    1.0813     1.4332     2.4267     4.0630     2.4059     7.4664 
   H  35    1.5968     2.1944     3.1671     4.8385     3.1512     8.2566 
   H  36    1.7040     3.4168     4.2664     5.3864     2.7776     8.2847 
   H  37    3.1407     3.4169     4.2664     5.9978     4.6513     9.4612 
   H  38    4.4126     5.9928     6.9811     8.4119     5.9578    11.5242 
   H  39    4.7842     5.9928     6.9811     8.6126     6.5062    11.9608 
   H  40    3.3698     5.0756     5.8947     6.8775     4.2317     9.5081 
   H  41    4.7128     5.0757     5.8948     7.6259     6.2941    11.0890 
   H  42    5.3634     6.1613     7.0793     8.7968     7.0734    12.2441 
   H  43    4.4379     6.1613     7.0793     8.2651     5.6472    11.0772 
   H  44    2.6009     2.3716     2.2901     2.2901     0.8743     4.8212 
   H  45    3.1022     2.9561     2.8113     2.5068     1.4156     4.5875 
   H  46    3.8917     3.5888     3.2656     2.5068     2.1828     3.9400 
   H  47    1.8397     2.2901     2.6200     3.1408     0.6201     5.8193 
   H  48    5.2330     4.8212     4.3433     3.1408     3.5192     3.1408 
   H  49    4.2029     2.9435     2.0699     0.3800     2.7431     3.1407 
   H  50    6.6018     5.8808     5.1927     3.6200     4.8708     1.8397 
   H  51    5.8193     4.4726     3.5191     1.8397     4.3433     1.8396 
   H  52    3.1408     1.4158     0.6201     1.8397     2.6200     5.2330 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.0000     0.0000 
   C   9    9.6437    10.4403     0.0000 
   C  10    9.9486    10.6847     1.0000     0.0000 
   C  11   10.4970    11.3214     1.0001     1.6181     0.0000 
   C  12   10.9477    11.6844     1.6180     0.9999     1.6181     0.0000 
   C  13   11.2597    12.0493     1.6180     1.6180     1.0000     1.0000 
   C  14    8.7178     9.5394     1.0000     1.7820     1.7821     2.5876 
   C  15    9.4982    10.1691     1.8587     1.0416     2.6437     1.7759 
   C  16   10.7469    11.6195     1.8588     2.6437     1.0416     2.6083 
   C  17   11.5507    12.2348     2.6083     1.7760     2.6437     1.0416 
   C  18   12.2408    13.0466     2.6083     2.6437     1.7760     1.8588 
   C  19   10.1674    10.7761     2.7661     1.8001     3.3792     2.0693 
   C  20   11.7642    12.6451     2.7661     3.3792     1.8001     3.0557 
   C  21   11.1859    11.8076     3.0556     2.0693     3.3792     1.8001 
   C  22   12.4774    13.3274     3.0557     3.3792     2.0693     2.7662 
   C  23    5.2915     6.0828     4.3589     4.6797     5.2445     5.6742 
   C  24    4.5826     5.2915     5.1961     5.3932     6.1232     6.3929 
   C  25    7.0000     7.8102     2.6457     3.0883     3.5129     4.0553 
   C  26    3.6056     4.3589     6.0827     6.3452     6.9764     7.3448 
   C  27    5.1962     6.0828     4.5826     5.0881     5.3565     6.0499 
   C  28    3.0000     3.6055     6.9282     7.1027     7.8523     8.1006 
   C  29    3.4641     4.3589     6.2450     6.6521     7.0609     7.6388 
   C  30    2.0000     2.6457     7.8102     8.0389     8.7083     9.0386 
   C  31    2.6458     3.6056     7.2111     7.6437     8.0020     8.6272 
   C  32    1.7321     2.6458     7.9372     8.2833     8.7762     9.2791 
   H  33    9.1919     9.9625     0.6200     0.9064     1.6154     1.8211 
   H  34    8.2784     9.1278     1.5967     2.3986     2.2510     3.2016 
   H  35    9.0740     9.9249     1.0812     2.0508     1.4934     2.6728 
   H  36    8.8837     9.5500     2.0229     1.4558     2.9362     2.3299 
   H  37   10.3324    11.2251     2.0230     2.9362     1.4558     3.0736 
   H  38   12.1660    12.8535     3.0736     2.3300     2.9362     1.4559 
   H  39   12.7154    13.5019     3.0736     2.9362     2.3300     2.0231 
   H  40    9.9985    10.5610     3.2869     2.3594     3.9632     2.6893 
   H  41   11.9744    12.8766     3.2870     3.9632     2.3594     3.6742 
   H  42   13.0779    13.9335     3.6741     3.9631     2.6892     3.2869 
   H  43   11.6080    12.1979     3.6740     2.6892     3.9631     2.3593 
   H  44    5.4428     6.1648     4.3318     4.5201     5.2701     5.5199 
   H  45    5.1245     5.7858     4.8211     4.9296     5.7789     5.9251 
   H  46    4.3998     5.0193     5.6147     5.7228     6.5677     6.7168 
   H  47    6.4222     7.1151     3.5192     3.5883     4.4965     4.5839 
   H  48    3.3533     3.8242     6.9559     7.0427     7.9087     8.0320 
   H  49    4.0130     4.9340     5.8142     6.2897     6.5900     7.2621 
   H  50    1.7732     2.2146     8.3333     8.5185     9.2473     9.5162 
   H  51    2.8292     3.8242     7.4070     7.9072     8.1481     8.8761 
   H  52    6.1648     7.1151     4.3433     5.0794     4.9054     5.9400 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5876     0.0000 
   C  15    2.6082     2.2729     0.0000 
   C  16    1.7760     2.2730     3.6489     0.0000 
   C  17    1.8587     3.5285     2.0693     3.5958     0.0000 
   C  18    1.0417     3.5285     3.5958     2.0693     2.3699     0.0000 
   C  19    3.0556     3.3014     1.0415     4.4192     1.8002     3.9012 
   C  20    2.0694     3.3015     4.4192     1.0415     3.9012     1.8002 
   C  21    2.7661     3.8166     1.8001     4.3972     1.0416     3.3968 
   C  22    1.8002     3.8167     4.3972     1.8001     3.3968     1.0416 
   C  23    5.9716     3.4641     4.3566     5.6232     6.3472     6.9640 
   C  24    6.7871     4.3589     4.9168     6.5678     6.9684     7.8021 
   C  25    4.2636     1.7320     3.0121     3.9234     4.8341     5.2415 
   C  26    7.6904     5.1961     5.9065     7.3380     7.9502     8.6902 
   C  27    6.1914     3.6055     4.9493     5.5512     6.8310     7.1252 
   C  28    8.5175     6.0828     6.5637     8.2682     8.6300     9.5340 
   C  29    7.8623     5.2915     6.3563     7.2830     8.3416     8.8199 
   C  30    9.4141     6.9282     7.5361     9.0595     9.5981    10.4184 
   C  31    8.8257     6.2450     7.3562     8.1703     9.3396     9.7693 
   C  32    9.5550     7.0000     7.8936     9.0149     9.9247    10.5268 
   H  33    2.1026     0.9063     1.4226     2.4608     2.6808     3.1313 
   H  34    3.1346     0.6200     2.8114     2.5212     4.1485     4.0255 
   H  35    2.4336     0.6200     2.7361     1.7409     3.6832     3.2668 
   H  36    3.0735     2.1494     0.6200     3.8790     2.6893     4.0933 
   H  37    2.3299     2.1494     3.8790     0.6200     4.0933     2.6893 
   H  38    2.0230     4.0335     2.6893     3.7989     0.6200     2.2495 
   H  39    1.4559     4.0335     3.7989     2.6893     2.2495     0.6200 
   H  40    3.6741     3.7134     1.4558     4.9986     2.3594     4.5187 
   H  41    2.6894     3.7135     4.9986     1.4558     4.5187     2.3594 
   H  42    2.3594     4.4332     4.9675     2.3593     3.8119     1.4559 
   H  43    3.2868     4.4332     2.3593     4.9675     1.4559     3.8119 
   H  44    5.9167     3.5192     4.0700     5.7553     6.1105     6.9349 
   H  45    6.3818     4.0507     4.3852     6.3038     6.4491     7.4102 
   H  46    7.1786     4.8280     5.1526     7.0686     7.2206     8.2064 
   H  47    5.0547     2.8292     3.0779     5.1022     5.1295     6.0882 
   H  48    8.5155     6.1647     6.4255     8.3956     8.4940     9.5453 
   H  49    7.4249     4.8399     6.0783     6.7578     8.0136     8.3596 
   H  50    9.9278     7.4716     7.9686     9.6280    10.0368    10.9408 
   H  51    9.0097     6.4222     7.6914     8.2389     9.6336     9.9233 
   H  52    5.8489     3.3533     5.2292     4.8400     6.8534     6.6652 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.0547     0.0000 
   C  21    1.0417     4.8354     0.0000 
   C  22    4.8354     1.0417     4.4109     0.0000 
   C  23    5.1855     6.6633     6.1332     7.2730     0.0000 
   C  24    5.6246     7.6093     6.6265     8.1750     1.0000     0.0000 
   C  25    3.9868     4.9649     4.8053     5.5436     1.7320     2.6457 
   C  26    6.6246     8.3755     7.6250     9.0034     1.7320     1.0000 
   C  27    5.8644     6.5686     6.7491     7.2932     1.0000     1.7320 
   C  28    7.1855     9.3087     8.2119     9.8993     2.6458     1.7321 
   C  29    7.1685     8.3004     8.1287     9.0197     2.0000     1.7320 
   C  30    8.1780    10.0946     9.2014    10.7343     3.4641     2.6458 
   C  31    8.1630     9.1731     9.1272     9.9290     3.0000     2.6457 
   C  32    8.6245    10.0323     9.6229    10.7480     3.6055     3.0000 
   H  33    2.4241     3.3854     2.9112     3.6536     3.9011     4.6883 
   H  34    3.8511     3.5619     4.4177     4.2006     3.1022     4.0507 
   H  35    3.7300     2.7822     4.1198     3.4040     3.8917     4.8281 
   H  36    1.4558     4.7361     2.3594     4.8261     3.7739     4.3042 
   H  37    4.7361     1.4558     4.8261     2.3594     5.3068     6.2774 
   H  38    2.3594     3.9421     1.4558     3.2898     6.9511     7.5842 
   H  39    3.9421     2.3594     3.2898     1.4558     7.4265     8.2324 
   H  40    0.6200     5.6622     1.4559     5.4554     5.1859     5.5190 
   H  41    5.6622     0.6200     5.4554     1.4559     6.9715     7.9386 
   H  42    5.3471     1.4559     4.8461     0.6200     7.8859     8.7920 
   H  43    1.4559     5.3471     0.6200     4.8461     6.6367     7.0772 
   H  44    4.8211     6.7957     5.8052     7.3293     0.6201     0.8743 
   H  45    5.0495     7.3421     6.0625     7.8451     1.0813     0.6200 
   H  46    5.7721     8.1090     6.7969     8.6316     1.5967     0.6200 
   H  47    3.8229     6.1281     4.8053     6.5657     1.4158     1.8397 
   H  48    6.9717     9.4368     8.0088     9.9718     2.8292     1.8397 
   H  49    6.9432     7.7647     7.8700     8.5136     1.7732     1.8396 
   H  50    8.5620    10.6656     9.5944    11.2849     4.0130     3.1408 
   H  51    8.5388     9.2192     9.4789    10.0196     3.3533     3.1407 
   H  52    6.2386     5.7872     6.9857     6.6380     2.2901     3.1408 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.4641     0.0000 
   C  27    2.0000     2.0000     0.0000 
   C  28    4.3589     1.0001     3.0000     0.0000 
   C  29    3.6055     1.0000     1.7320     1.7321     0.0000 
   C  30    5.1962     1.7321     3.6056     1.0000     2.0000     0.0000 
   C  31    4.5826     1.7320     2.6457     2.0000     1.0000     1.7321 
   C  32    5.2915     2.0000     3.4641     1.7321     1.7320     1.0001 
   H  33    2.2406     5.6051     4.2301     6.4171     5.8389     7.3223 
   H  34    1.4156     4.8211     3.1102     5.7470     4.8263     6.5470 
   H  35    2.1829     5.6148     3.8982     6.5339     5.6193     7.3422 
   H  36    2.5359     5.2965     4.4143     5.9445     5.7704     6.9184 
   H  37    3.6594     6.9952     5.1426     7.9484     6.8714     8.7008 
   H  38    5.4123     8.5640     7.4120     9.2490     8.9421    10.2160 
   H  39    5.7194     9.1430     7.6390     9.9607     9.3165    10.8645 
   H  40    4.1643     6.5150     5.9425     7.0008     7.1320     7.9998 
   H  41    5.3100     8.6607     6.7947     9.6140     8.5190    10.3641 
   H  42    6.1580     9.6153     7.8885    10.5151     9.6175    11.3456 
   H  43    5.3711     8.0772     7.2910     8.6188     8.6229     9.6145 
   H  44    1.8397     1.8397     1.6200     2.6008     2.3716     3.5191 
   H  45    2.4059     1.5967     2.0295     2.1829     2.3451     3.1512 
   H  46    3.1512     1.0813     2.3451     1.4156     2.0296     2.4060 
   H  47    1.4158     2.8292     2.2901     3.5191     3.3533     4.4726 
   H  48    4.4726     1.4158     3.3533     0.6200     2.2901     1.4158 
   H  49    3.2069     1.4157     1.2347     2.2901     0.6200     2.6200 
   H  50    5.7415     2.2901     4.2100     1.4158     2.6200     0.6200 
   H  51    4.8212     2.2900     2.8292     2.6200     1.4158     2.2901 
   H  52    2.2901     3.3533     1.4158     4.3434     2.8292     4.8213 

              C  31      C  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   H  33    6.8213     7.5027     0.0000 
   H  34    5.7557     6.5507     1.5091     0.0000 
   H  35    6.5415     7.3455     1.3136     0.7971     0.0000 
   H  36    6.7694     7.2875     1.4574     2.5974     2.7006     0.0000 
   H  37    7.7294     8.6016     2.5620     2.2455     1.5448     4.0183 
   H  38    9.9390    10.5350     3.2219     4.6507     4.1250     3.3093 
   H  39   10.2771    11.0108     3.5441     4.5599     3.8218     4.3451 
   H  40    8.1149     8.5099     2.8784     4.2220     4.1918     1.6658 
   H  41    9.3574    10.2460     3.8999     3.8946     3.1494     5.2874 
   H  42   10.5191    11.3474     4.2694     4.8057     4.0087     5.4158 
   H  43    9.6181    10.0772     3.5272     5.0315     4.7397     2.8787 
   H  44    3.3533     3.8242     3.8164     3.2553     4.0149     3.4635 
   H  45    3.2657     3.5889     4.2798     3.8190     4.5664     3.7672 
   H  46    2.8114     2.9561     5.0765     4.5664     5.3282     4.5329 
   H  47    4.3433     4.8212     2.9576     2.7170     3.3947     2.4674 
   H  48    2.6200     2.2901     6.4144     5.8840     6.6547     5.8061 
   H  49    1.4158     2.2900     5.4466     4.3418     5.1263     5.5141 
   H  50    2.2901     1.4158     7.8290     7.1101     7.9028     7.3488 
   H  51    0.6200     1.4157     7.0578     5.8977     6.6669     7.1204 
   H  52    3.5192     4.4726     4.1732     2.7467     3.4185     4.8039 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.3451     0.0000 
   H  39    3.3093     1.9731     0.0000 
   H  40    5.2874     2.8788     4.5445     0.0000 
   H  41    1.6658     4.5445     2.8788     6.2667     0.0000 
   H  42    2.8787     3.6205     1.6658     5.9661     1.6657     0.0000 
   H  43    5.4158     1.6658     3.6205     1.6657     5.9661     5.2371 
   H  44    5.4983     6.7244     7.3602     4.7621     7.1496     7.9477 
   H  45    6.0643     7.0677     7.8129     4.9210     7.7096     8.4647 
   H  46    6.8069     7.8401     8.6098     5.6011     8.4610     9.2508 
   H  47    4.9319     5.7460     6.4784     3.7831     6.5384     7.1855 
   H  48    8.1157     9.1140     9.9425     6.7391     9.7756    10.5908 
   H  49    6.3254     8.6035     8.8734     6.9584     7.9623     9.1044 
   H  50    9.2822    10.6563    11.3730     8.3482    10.9471    11.8986 
   H  51    7.7656    10.2231    10.4513     8.5262     9.3635    10.5972 
   H  52    4.3316     7.3800     7.2350     6.4493     5.9045     7.1949 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.2769     0.0000 
   H  45    6.4974     0.5869     0.0000 
   H  46    7.2090     1.3133     0.7970     0.0000 
   H  47    5.2788     1.0000     1.3414     2.1354     0.0000 
   H  48    8.3820     2.6457     2.1355     1.3414     3.4641     0.0000 
   H  49    8.3888     2.2701     2.3980     2.2860     3.1864     2.8059 
   H  50    9.9834     4.0130     3.5955     2.8162     4.9340     1.6200 
   H  51    9.9891     3.7759     3.7574     3.3700     4.7432     3.2400 
   H  52    7.5757     2.8737     3.3700     3.7574     3.2401     4.7432 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    3.2400     0.0000 
   H  51    1.6200     2.8059     0.0000 
   H  52    2.2146     5.4400     3.4641     0.0000 



ATOMIC CHARGES
   O   1   -0.4494406185
   O   2   -0.2264674289
   O   3   -0.4793190555
   O   4   -0.2489011780
   N   5   -0.2675965615
   N   6    0.1154943700
   N   7   -0.0090071088
   N   8   -0.3277689827
   C   9    0.0445939908
   C  10   -0.0290049350
   C  11   -0.0290049350
   C  12   -0.0137372205
   C  13   -0.0137372205
   C  14    0.1048365876
   C  15   -0.0573036677
   C  16   -0.0573036677
   C  17   -0.0537412211
   C  18   -0.0537412211
   C  19   -0.0614457661
   C  20   -0.0614457661
   C  21   -0.0611669520
   C  22   -0.0611669520
   C  23    0.1269855923
   C  24    0.0013107477
   C  25    0.4009566615
   C  26   -0.0449417972
   C  27    0.3256788114
   C  28   -0.0562796218
   C  29   -0.0562796218
   C  30   -0.0292626624
   C  31   -0.0292626624
   C  32    0.1474538931
   H  33    0.0430859789
   H  34    0.0707292460
   H  35    0.0707292460
   H  36    0.0620668707
   H  37    0.0620668707
   H  38    0.0623704729
   H  39    0.0623704729
   H  40    0.0617671145
   H  41    0.0617671145
   H  42    0.0617762859
   H  43    0.0617762859
   H  44    0.0618496649
   H  45    0.0336524500
   H  46    0.0336524500
   H  47    0.1528574186
   H  48    0.0620965870
   H  49    0.0620965870
   H  50    0.0640959703
   H  51    0.0640959703
   H  52    0.2951131130


BOND ANGLES
  14    1   25   C3   O3   C2    120.001
  27    3   52   C2   O3   HO    120.002
  23    5   25   C3  Nam   C2    120.001
  23    5   47   C3  Nam   HC    119.997
  25    5   47   C2  Nam   HC    120.002
   7    6   32   N2   N2  Car    119.998
   6    7    8   N2   N2   N2    179.974
  10    9   11  Car   C3  Car    108.001
  10    9   14  Car   C3   C3    126.001
  10    9   33  Car   C3   HC     63.004
  11    9   14  Car   C3   C3    125.998
  11    9   33  Car   C3   HC    171.005
  14    9   33   C3   C3   HC     62.997
   9   10   12   C3  Car  Car    108.001
   9   10   15   C3  Car  Car    131.118
  12   10   15  Car  Car  Car    120.881
   9   11   13   C3  Car  Car    107.992
   9   11   16   C3  Car  Car    131.121
  13   11   16  Car  Car  Car    120.886
  10   12   13  Car  Car  Car    108.000
  10   12   17  Car  Car  Car    120.889
  13   12   17  Car  Car  Car    131.111
  11   13   12  Car  Car  Car    108.006
  11   13   18  Car  Car  Car    120.879
  12   13   18  Car  Car  Car    131.116
   1   14    9   O3   C3   C3    120.001
   1   14   34   O3   C3   HC     80.004
   1   14   35   O3   C3   HC    160.002
   9   14   34   C3   C3   HC    159.996
   9   14   35   C3   C3   HC     79.997
  34   14   35   HC   C3   HC     79.999
  10   15   19  Car  Car  Car    119.563
  10   15   36  Car  Car   HC    120.211
  19   15   36  Car  Car   HC    120.226
  11   16   20  Car  Car  Car    119.563
  11   16   37  Car  Car   HC    120.211
  20   16   37  Car  Car   HC    120.226
  12   17   21  Car  Car  Car    119.553
  12   17   38  Car  Car   HC    120.226
  21   17   38  Car  Car   HC    120.221
  13   18   22  Car  Car  Car    119.558
  13   18   39  Car  Car   HC    120.222
  22   18   39  Car  Car   HC    120.221
  15   19   21  Car  Car  Car    119.556
  15   19   40  Car  Car   HC    120.227
  21   19   40  Car  Car   HC    120.216
  16   20   22  Car  Car  Car    119.556
  16   20   41  Car  Car   HC    120.227
  22   20   41  Car  Car   HC    120.216
  17   21   19  Car  Car  Car    119.558
  17   21   43  Car  Car   HC    120.225
  19   21   43  Car  Car   HC    120.217
  18   22   20  Car  Car  Car    119.558
  18   22   42  Car  Car   HC    120.225
  20   22   42  Car  Car   HC    120.217
   5   23   24  Nam   C3   C3    120.001
   5   23   27  Nam   C3   C2    120.001
   5   23   44  Nam   C3   HC     60.003
  24   23   27   C3   C3   C2    119.999
  24   23   44   C3   C3   HC     59.998
  27   23   44   C2   C3   HC    179.974
  23   24   26   C3   C3  Car    120.001
  23   24   45   C3   C3   HC     80.004
  23   24   46   C3   C3   HC    159.993
  26   24   45  Car   C3   HC    159.996
  26   24   46  Car   C3   HC     80.006
  45   24   46   HC   C3   HC     79.990
   1   25    2   O3   C2   O2    120.001
   1   25    5   O3   C2  Nam    120.001
   2   25    5   O2   C2  Nam    119.999
  24   26   28   C3  Car  Car    119.998
  24   26   29   C3  Car  Car    120.001
  28   26   29  Car  Car  Car    120.001
   3   27    4   O3   C2   O2    120.001
   3   27   23   O3   C2   C3    119.999
   4   27   23   O2   C2   C3    120.001
  26   28   30  Car  Car  Car    119.998
  26   28   48  Car  Car   HC    120.000
  30   28   48  Car  Car   HC    120.002
  26   29   31  Car  Car  Car    120.001
  26   29   49  Car  Car   HC    119.998
  31   29   49  Car  Car   HC    120.002
  28   30   32  Car  Car  Car    119.998
  28   30   50  Car  Car   HC    120.002
  32   30   50  Car  Car   HC    120.000
  29   31   32  Car  Car  Car    120.001
  29   31   51  Car  Car   HC    120.002
  32   31   51  Car  Car   HC    119.998
   6   32   30   N2  Car  Car    119.998
   6   32   31   N2  Car  Car    120.001
  30   32   31  Car  Car  Car    120.001


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


CHIRAL ATOMS
  51   31   32   30    179.974