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(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-propanoic acid
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-propanoic acid ID: AN-35607
CAS:86123-10-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@H](Cc1ccccc1)C(=O)O	978332
FORMULA: C24H21NO4
MASS: 387.4278
EXACT MASS: 387.1470582
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   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 
   C   6    1.7320     3.0000     4.0000     5.5678     3.4641     0.0000 
   C   7    2.0886     3.6779     4.6586     6.0881     3.7046     1.0000 
   C   8    2.6767     3.6779     4.6586     6.3141     4.3965     1.0001 
   C   9    3.0608     4.5663     5.5613     7.0483     4.7030     1.6180 
   C  10    3.3317     4.5663     5.5613     7.1701     5.0579     1.6180 
   C  11    1.0000     2.0000     3.0000     4.5826     2.6457     1.0000 
   C  12    2.0885     3.8195     4.7223     5.9335     3.3569     1.8587 
   C  13    3.2683     3.8195     4.7223     6.4441     4.8897     1.8588 
   C  14    3.8369     5.4539     6.4337     7.8301     5.3516     2.6083 
   C  15    4.3390     5.4539     6.4337     8.0880     6.0704     2.6083 
   C  16    3.1059     4.8370     5.7136     6.8293     4.2002     2.7661 
   C  17    4.2897     4.8370     5.7136     7.4428     5.9289     2.7661 
   C  18    4.7436     5.5701     6.5005     8.2110     6.4549     3.0557 
   C  19    3.8551     5.5701     6.5004     7.7318     5.1368     3.0556 
   C  20    2.6457     2.0000     1.7320     1.7320     1.0000     4.3589 
   C  21    3.4641     2.9999     2.6457     2.0000     1.7320     5.1961 
   C  22    1.0000     1.0000     1.7320     3.0000     1.0000     2.6457 
   C  23    4.3589     3.6055     2.9999     1.7320     2.6457     6.0827 
   C  24    3.0000     1.7320     1.0000     1.0000     1.7320     4.5826 
   C  25    5.1962     4.5826     4.0000     2.6458     3.4641     6.9282 
   C  26    4.5826     3.4641     2.6457     1.0000     3.0000     6.2450 
   C  27    6.0828     5.2915     4.5826     3.0000     4.3589     7.8102 
   C  28    5.5678     4.3589     3.4641     1.7320     4.0000     7.2111 
   C  29    6.2450     5.1961     4.3589     2.6457     4.5826     7.9372 
   H  30    1.2582     2.7741     3.7593     5.2279     2.9634     0.6200 
   H  31    1.0813     1.4332     2.4267     4.0630     2.4059     1.5967 
   H  32    1.5968     2.1944     3.1671     4.8385     3.1512     1.0812 
   H  33    3.1407     3.4169     4.2664     5.9978     4.6513     2.0230 
   H  34    1.7040     3.4168     4.2664     5.3864     2.7776     2.0229 
   H  35    4.7842     5.9928     6.9811     8.6126     6.5062     3.0736 
   H  36    4.4126     5.9928     6.9811     8.4119     5.9578     3.0736 
   H  37    4.7128     5.0757     5.8948     7.6259     6.2941     3.2870 
   H  38    3.3698     5.0756     5.8947     6.8775     4.2317     3.2869 
   H  39    5.3634     6.1613     7.0793     8.7968     7.0734     3.6741 
   H  40    4.4379     6.1613     7.0793     8.2651     5.6472     3.6740 
   H  41    2.6009     2.3716     2.2901     2.2901     0.8743     4.3318 
   H  42    3.1022     2.9561     2.8113     2.5068     1.4156     4.8211 
   H  43    3.8917     3.5888     3.2656     2.5068     2.1828     5.6147 
   H  44    1.8397     2.2901     2.6200     3.1408     0.6201     3.5192 
   H  45    5.2330     4.8212     4.3433     3.1408     3.5192     6.9559 
   H  46    4.2029     2.9435     2.0699     0.3800     2.7431     5.8142 
   H  47    6.6018     5.8808     5.1927     3.6200     4.8708     8.3333 
   H  48    5.8193     4.4726     3.5191     1.8397     4.3433     7.4070 
   H  49    6.8428     5.7414     4.8707     3.1407     5.1927     8.5255 
   H  50    3.1408     1.4158     0.6201     1.8397     2.6200     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6181     0.0000 
   C   9    0.9999     1.6181     0.0000 
   C  10    1.6180     1.0000     1.0000     0.0000 
   C  11    1.7820     1.7821     2.5876     2.5876     0.0000 
   C  12    1.0416     2.6437     1.7759     2.6082     2.2729     0.0000 
   C  13    2.6437     1.0416     2.6083     1.7760     2.2730     3.6489 
   C  14    1.7760     2.6437     1.0416     1.8587     3.5285     2.0693 
   C  15    2.6437     1.7760     1.8588     1.0417     3.5285     3.5958 
   C  16    1.8001     3.3792     2.0693     3.0556     3.3014     1.0415 
   C  17    3.3792     1.8001     3.0557     2.0694     3.3015     4.4192 
   C  18    3.3792     2.0693     2.7662     1.8002     3.8167     4.3972 
   C  19    2.0693     3.3792     1.8001     2.7661     3.8166     1.8001 
   C  20    4.6797     5.2445     5.6742     5.9716     3.4641     4.3566 
   C  21    5.3932     6.1232     6.3929     6.7871     4.3589     4.9168 
   C  22    3.0883     3.5129     4.0553     4.2636     1.7320     3.0121 
   C  23    6.3452     6.9764     7.3448     7.6904     5.1961     5.9065 
   C  24    5.0881     5.3565     6.0499     6.1914     3.6055     4.9493 
   C  25    7.1027     7.8523     8.1006     8.5175     6.0828     6.5637 
   C  26    6.6521     7.0609     7.6388     7.8623     5.2915     6.3563 
   C  27    8.0389     8.7083     9.0386     9.4141     6.9282     7.5361 
   C  28    7.6437     8.0020     8.6272     8.8257     6.2450     7.3562 
   C  29    8.2833     8.7762     9.2791     9.5550     7.0000     7.8936 
   H  30    0.9064     1.6154     1.8211     2.1026     0.9063     1.4226 
   H  31    2.3986     2.2510     3.2016     3.1346     0.6200     2.8114 
   H  32    2.0508     1.4934     2.6728     2.4336     0.6200     2.7361 
   H  33    2.9362     1.4558     3.0736     2.3299     2.1494     3.8790 
   H  34    1.4558     2.9362     2.3299     3.0735     2.1494     0.6200 
   H  35    2.9362     2.3300     2.0231     1.4559     4.0335     3.7989 
   H  36    2.3300     2.9362     1.4559     2.0230     4.0335     2.6893 
   H  37    3.9632     2.3594     3.6742     2.6894     3.7135     4.9986 
   H  38    2.3594     3.9632     2.6893     3.6741     3.7134     1.4558 
   H  39    3.9631     2.6892     3.2869     2.3594     4.4332     4.9675 
   H  40    2.6892     3.9631     2.3593     3.2868     4.4332     2.3593 
   H  41    4.5201     5.2701     5.5199     5.9167     3.5192     4.0700 
   H  42    4.9296     5.7789     5.9251     6.3818     4.0507     4.3852 
   H  43    5.7228     6.5677     6.7168     7.1786     4.8280     5.1526 
   H  44    3.5883     4.4965     4.5839     5.0547     2.8292     3.0779 
   H  45    7.0427     7.9087     8.0320     8.5155     6.1647     6.4255 
   H  46    6.2897     6.5900     7.2621     7.4249     4.8399     6.0783 
   H  47    8.5185     9.2473     9.5162     9.9278     7.4716     7.9686 
   H  48    7.9072     8.1481     8.8761     9.0097     6.4222     7.6914 
   H  49    8.8897     9.3506     9.8840    10.1435     7.5792     8.5108 
   H  50    5.0794     4.9054     5.9400     5.8489     3.3533     5.2292 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.5958     0.0000 
   C  15    2.0693     2.3699     0.0000 
   C  16    4.4192     1.8002     3.9012     0.0000 
   C  17    1.0415     3.9012     1.8002     5.0547     0.0000 
   C  18    1.8001     3.3968     1.0416     4.8354     1.0417     0.0000 
   C  19    4.3972     1.0416     3.3968     1.0417     4.8354     4.4109 
   C  20    5.6232     6.3472     6.9640     5.1855     6.6633     7.2730 
   C  21    6.5678     6.9684     7.8021     5.6246     7.6093     8.1750 
   C  22    3.9234     4.8341     5.2415     3.9868     4.9649     5.5436 
   C  23    7.3380     7.9502     8.6902     6.6246     8.3755     9.0034 
   C  24    5.5512     6.8310     7.1252     5.8644     6.5686     7.2932 
   C  25    8.2682     8.6300     9.5340     7.1855     9.3087     9.8993 
   C  26    7.2830     8.3416     8.8199     7.1685     8.3004     9.0197 
   C  27    9.0595     9.5981    10.4184     8.1780    10.0946    10.7343 
   C  28    8.1703     9.3396     9.7693     8.1630     9.1731     9.9290 
   C  29    9.0149     9.9247    10.5268     8.6245    10.0323    10.7480 
   H  30    2.4608     2.6808     3.1313     2.4241     3.3854     3.6536 
   H  31    2.5212     4.1485     4.0255     3.8511     3.5619     4.2006 
   H  32    1.7409     3.6832     3.2668     3.7300     2.7822     3.4040 
   H  33    0.6200     4.0933     2.6893     4.7361     1.4558     2.3594 
   H  34    3.8790     2.6893     4.0933     1.4558     4.7361     4.8261 
   H  35    2.6893     2.2495     0.6200     3.9421     2.3594     1.4558 
   H  36    3.7989     0.6200     2.2495     2.3594     3.9421     3.2898 
   H  37    1.4558     4.5187     2.3594     5.6622     0.6200     1.4559 
   H  38    4.9986     2.3594     4.5187     0.6200     5.6622     5.4554 
   H  39    2.3593     3.8119     1.4559     5.3471     1.4559     0.6200 
   H  40    4.9675     1.4559     3.8119     1.4559     5.3471     4.8461 
   H  41    5.7553     6.1105     6.9349     4.8211     6.7957     7.3293 
   H  42    6.3038     6.4491     7.4102     5.0495     7.3421     7.8451 
   H  43    7.0686     7.2206     8.2064     5.7721     8.1090     8.6316 
   H  44    5.1022     5.1295     6.0882     3.8229     6.1281     6.5657 
   H  45    8.3956     8.4940     9.5453     6.9717     9.4368     9.9718 
   H  46    6.7578     8.0136     8.3596     6.9432     7.7647     8.5136 
   H  47    9.6280    10.0368    10.9408     8.5620    10.6656    11.2849 
   H  48    8.2389     9.6336     9.9233     8.5388     9.2192    10.0196 
   H  49    9.5600    10.5388    11.1076     9.2445    10.5700    11.3061 
   H  50    4.8400     6.8534     6.6652     6.2386     5.7872     6.6380 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.1332     0.0000 
   C  21    6.6265     1.0000     0.0000 
   C  22    4.8053     1.7320     2.6457     0.0000 
   C  23    7.6250     1.7320     1.0000     3.4641     0.0000 
   C  24    6.7491     1.0000     1.7320     2.0000     2.0000     0.0000 
   C  25    8.2119     2.6458     1.7321     4.3589     1.0001     3.0000 
   C  26    8.1287     2.0000     1.7320     3.6055     1.0000     1.7320 
   C  27    9.2014     3.4641     2.6458     5.1962     1.7321     3.6056 
   C  28    9.1272     3.0000     2.6457     4.5826     1.7320     2.6457 
   C  29    9.6229     3.6055     3.0000     5.2915     2.0000     3.4641 
   H  30    2.9112     3.9011     4.6883     2.2406     5.6051     4.2301 
   H  31    4.4177     3.1022     4.0507     1.4156     4.8211     3.1102 
   H  32    4.1198     3.8917     4.8281     2.1829     5.6148     3.8982 
   H  33    4.8261     5.3068     6.2774     3.6594     6.9952     5.1426 
   H  34    2.3594     3.7739     4.3042     2.5359     5.2965     4.4143 
   H  35    3.2898     7.4265     8.2324     5.7194     9.1430     7.6390 
   H  36    1.4558     6.9511     7.5842     5.4123     8.5640     7.4120 
   H  37    5.4554     6.9715     7.9386     5.3100     8.6607     6.7947 
   H  38    1.4559     5.1859     5.5190     4.1643     6.5150     5.9425 
   H  39    4.8461     7.8859     8.7920     6.1580     9.6153     7.8885 
   H  40    0.6200     6.6367     7.0772     5.3711     8.0772     7.2910 
   H  41    5.8052     0.6201     0.8743     1.8397     1.8397     1.6200 
   H  42    6.0625     1.0813     0.6200     2.4059     1.5967     2.0295 
   H  43    6.7969     1.5967     0.6200     3.1512     1.0813     2.3451 
   H  44    4.8053     1.4158     1.8397     1.4158     2.8292     2.2901 
   H  45    8.0088     2.8292     1.8397     4.4726     1.4158     3.3533 
   H  46    7.8700     1.7732     1.8396     3.2069     1.4157     1.2347 
   H  47    9.5944     4.0130     3.1408     5.7415     2.2901     4.2100 
   H  48    9.4789     3.3533     3.1407     4.8212     2.2900     2.8292 
   H  49   10.2424     4.2100     3.6200     5.8808     2.6200     4.0130 
   H  50    6.9857     2.2901     3.1408     2.2901     3.3533     1.4158 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7321     0.0000 
   C  27    1.0000     2.0000     0.0000 
   C  28    2.0000     1.0000     1.7321     0.0000 
   C  29    1.7321     1.7320     1.0001     1.0000     0.0000 
   H  30    6.4171     5.8389     7.3223     6.8213     7.5027     0.0000 
   H  31    5.7470     4.8263     6.5470     5.7557     6.5507     1.5091 
   H  32    6.5339     5.6193     7.3422     6.5415     7.3455     1.3136 
   H  33    7.9484     6.8714     8.7008     7.7294     8.6016     2.5620 
   H  34    5.9445     5.7704     6.9184     6.7694     7.2875     1.4574 
   H  35    9.9607     9.3165    10.8645    10.2771    11.0108     3.5441 
   H  36    9.2490     8.9421    10.2160     9.9390    10.5350     3.2219 
   H  37    9.6140     8.5190    10.3641     9.3574    10.2460     3.8999 
   H  38    7.0008     7.1320     7.9998     8.1149     8.5099     2.8784 
   H  39   10.5151     9.6175    11.3456    10.5191    11.3474     4.2694 
   H  40    8.6188     8.6229     9.6145     9.6181    10.0772     3.5272 
   H  41    2.6008     2.3716     3.5191     3.3533     3.8242     3.8164 
   H  42    2.1829     2.3451     3.1512     3.2657     3.5889     4.2798 
   H  43    1.4156     2.0296     2.4060     2.8114     2.9561     5.0765 
   H  44    3.5191     3.3533     4.4726     4.3433     4.8212     2.9576 
   H  45    0.6200     2.2901     1.4158     2.6200     2.2901     6.4144 
   H  46    2.2901     0.6200     2.6200     1.4158     2.2900     5.4466 
   H  47    1.4158     2.6200     0.6200     2.2901     1.4158     7.8290 
   H  48    2.6200     1.4158     2.2901     0.6200     1.4157     7.0578 
   H  49    2.2901     2.2901     1.4158     1.4158     0.6200     8.1010 
   H  50    4.3434     2.8292     4.8213     3.5192     4.4726     4.1732 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    2.2455     1.5448     0.0000 
   H  34    2.5974     2.7006     4.0183     0.0000 
   H  35    4.5599     3.8218     3.3093     4.3451     0.0000 
   H  36    4.6507     4.1250     4.3451     3.3093     1.9731     0.0000 
   H  37    3.8946     3.1494     1.6658     5.2874     2.8788     4.5445 
   H  38    4.2220     4.1918     5.2874     1.6658     4.5445     2.8788 
   H  39    4.8057     4.0087     2.8787     5.4158     1.6658     3.6205 
   H  40    5.0315     4.7397     5.4158     2.8787     3.6205     1.6658 
   H  41    3.2553     4.0149     5.4983     3.4635     7.3602     6.7244 
   H  42    3.8190     4.5664     6.0643     3.7672     7.8129     7.0677 
   H  43    4.5664     5.3282     6.8069     4.5329     8.6098     7.8401 
   H  44    2.7170     3.3947     4.9319     2.4674     6.4784     5.7460 
   H  45    5.8840     6.6547     8.1157     5.8061     9.9425     9.1140 
   H  46    4.3418     5.1263     6.3254     5.5141     8.8734     8.6035 
   H  47    7.1101     7.9028     9.2822     7.3488    11.3730    10.6563 
   H  48    5.8977     6.6669     7.7656     7.1204    10.4513    10.2231 
   H  49    7.1158     7.9079     9.1312     7.9057    11.5988    11.1481 
   H  50    2.7467     3.4185     4.3316     4.8039     7.2350     7.3800 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.2667     0.0000 
   H  39    1.6657     5.9661     0.0000 
   H  40    5.9661     1.6657     5.2371     0.0000 
   H  41    7.1496     4.7621     7.9477     6.2769     0.0000 
   H  42    7.7096     4.9210     8.4647     6.4974     0.5869     0.0000 
   H  43    8.4610     5.6011     9.2508     7.2090     1.3133     0.7970 
   H  44    6.5384     3.7831     7.1855     5.2788     1.0000     1.3414 
   H  45    9.7756     6.7391    10.5908     8.3820     2.6457     2.1355 
   H  46    7.9623     6.9584     9.1044     8.3888     2.2701     2.3980 
   H  47   10.9471     8.3482    11.8986     9.9834     4.0130     3.5955 
   H  48    9.3635     8.5262    10.5972     9.9891     3.7759     3.7574 
   H  49   10.7655     9.1287    11.9014    10.6972     4.4422     4.2079 
   H  50    5.9045     6.4493     7.1949     7.5757     2.8737     3.3700 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.1354     0.0000 
   H  45    1.3414     3.4641     0.0000 
   H  46    2.2860     3.1864     2.8059     0.0000 
   H  47    2.8162     4.9340     1.6200     3.2400     0.0000 
   H  48    3.3700     4.7432     3.2400     1.6200     2.8059     0.0000 
   H  49    3.5651     5.4400     2.8059     2.8059     1.6200     1.6199 
   H  50    3.7574     3.2401     4.7432     2.2146     5.4400     3.4641 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    4.9340     0.0000 



ATOMIC CHARGES
   O   1   -0.4494406185
   O   2   -0.2264674289
   O   3   -0.4793190555
   O   4   -0.2489011780
   N   5   -0.2675965615
   C   6    0.0445939908
   C   7   -0.0290049350
   C   8   -0.0290049350
   C   9   -0.0137372205
   C  10   -0.0137372205
   C  11    0.1048365876
   C  12   -0.0573036677
   C  13   -0.0573036677
   C  14   -0.0537412211
   C  15   -0.0537412211
   C  16   -0.0614457661
   C  17   -0.0614457661
   C  18   -0.0611669520
   C  19   -0.0611669520
   C  20    0.1269855856
   C  21    0.0013090874
   C  22    0.4009566615
   C  23   -0.0450744863
   C  24    0.3256788114
   C  25   -0.0585004619
   C  26   -0.0585004619
   C  27   -0.0615004460
   C  28   -0.0615004460
   C  29   -0.0617416996
   H  30    0.0430859789
   H  31    0.0707292460
   H  32    0.0707292460
   H  33    0.0620668707
   H  34    0.0620668707
   H  35    0.0623704729
   H  36    0.0623704729
   H  37    0.0617671145
   H  38    0.0617671145
   H  39    0.0617762859
   H  40    0.0617762859
   H  41    0.0618496649
   H  42    0.0336524436
   H  43    0.0336524436
   H  44    0.1528574186
   H  45    0.0620296738
   H  46    0.0620296738
   H  47    0.0617664495
   H  48    0.0617664495
   H  49    0.0617583555
   H  50    0.2951131130


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


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


CHIRAL ATOMS
  48   28   29   49      0.026