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(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid ID: AN-35608
CAS:86123-11-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@H](Cc1c2c([nH]c1)cccc2)C(=O)O	978344
FORMULA: C26H22N2O4
MASS: 426.4639
EXACT MASS: 426.1579572
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    4.0000     2.6457     0.0000 
   O   4    2.6457     1.0000     1.7320     0.0000 
   N   5    1.7320     1.7320     2.6457     2.0000     0.0000 
   N   6    5.6654     4.5432     1.9642     3.6853     4.0464     0.0000 
   C   7    1.7320     3.0000     5.5678     4.0000     3.4641     7.3362 
   C   8    2.0886     3.6779     6.0881     4.6586     3.7046     7.7259 
   C   9    2.6767     3.6779     6.3141     4.6586     4.3965     8.1535 
   C  10    3.0609     4.5664     7.0484     5.5614     4.7031     8.7164 
   C  11    3.3318     4.5664     7.1702     5.5614     5.0580     8.9539 
   C  12    1.0000     2.0000     4.5826     3.0000     2.6457     6.3844 
   C  13    2.0885     3.8195     5.9335     4.7223     3.3569     7.3905 
   C  14    3.2683     3.8195     6.4441     4.7223     4.8897     8.3624 
   C  15    3.8369     5.4539     7.8301     6.4337     5.3516     9.3979 
   C  16    4.3390     5.4539     8.0880     6.4337     6.0704     9.9128 
   C  17    3.4641     2.9999     2.0000     2.6457     1.7320     2.5787 
   C  18    2.6457     2.0000     1.7320     1.7320     1.0000     3.0518 
   C  19    4.3589     3.6055     1.7320     2.9999     2.6457     1.6094 
   C  20    3.1059     4.8370     6.8293     5.7136     4.2002     8.1653 
   C  21    4.2897     4.8370     7.4428     5.7136     5.9289     9.3745 
   C  22    3.8551     5.5701     7.7318     6.5004     5.1368     9.1453 
   C  23    4.7436     5.5701     8.2110     6.5005     6.4549    10.1067 
   C  24    5.2388     4.5921     2.6031     3.9900     3.5072     1.6118 
   C  25    5.9650     5.0828     2.7035     4.3321     4.2572     0.9941 
   C  26    1.0000     1.0000     3.0000     1.7320     1.0000     4.6943 
   C  27    4.6765     3.5671     1.0957     2.7491     3.0842     0.9941 
   C  28    5.6142     5.2417     3.5355     4.7666     3.9113     2.5576 
   C  29    3.0000     1.7320     1.0000     1.0000     1.7320     2.8138 
   C  30    6.9133     6.0804     3.6833     5.3305     5.1909     1.8228 
   C  31    6.6129     6.2137     4.3309     5.6892     4.9112     2.9792 
   C  32    7.2019     6.5846     4.3920     5.9341     5.4721     2.6955 
   H  33    1.2583     2.7742     5.2280     3.7594     2.9635     6.9231 
   H  34    1.0813     1.4332     4.0630     2.4267     2.4059     5.9168 
   H  35    1.5968     2.1944     4.8385     3.1671     3.1512     6.7086 
   H  36    1.7040     3.4168     5.3864     4.2664     2.7776     6.7941 
   H  37    3.1407     3.4169     5.9978     4.2664     4.6513     7.9386 
   H  38    4.4126     5.9928     8.4119     6.9811     5.9578    10.0027 
   H  39    4.7842     5.9928     8.6126     6.9811     6.5062    10.4084 
   H  40    3.1022     2.9561     2.5068     2.8113     1.4156     3.1928 
   H  41    3.8917     3.5888     2.5068     3.2656     2.1828     2.6647 
   H  42    2.6009     2.3716     2.2901     2.2901     0.8743     3.3442 
   H  43    3.3698     5.0756     6.8775     5.8947     4.2317     8.0893 
   H  44    4.7128     5.0757     7.6259     5.8948     6.2941     9.5777 
   H  45    4.4379     6.1613     8.2651     7.0793     5.6472     9.6211 
   H  46    5.3634     6.1613     8.7968     7.0793     7.0734    10.7024 
   H  47    1.8397     2.2901     3.1408     2.6200     0.6201     4.3432 
   H  48    4.4040     3.1317     0.5168     2.2418     2.9388     1.4478 
   H  49    6.0920     4.8499     2.2071     3.9321     4.5301     0.6199 
   H  50    5.3007     5.1142     3.7140     4.7518     3.6485     3.0272 
   H  51    7.3799     6.4450     3.9396     5.6394     5.6728     1.9872 
   H  52    6.9196     6.6479     4.8918     6.1812     5.2538     3.5979 
   H  53    7.8142     7.2032     4.9793     6.5436     6.0858     3.2152 
   H  54    4.3433     2.8292     0.6201     1.8397     3.1408     2.1488 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.6181     0.0000 
   C  10    1.6181     1.0000     1.6181     0.0000 
   C  11    1.6181     1.6180     1.0001     1.0000     0.0000 
   C  12    1.0000     1.7820     1.7821     2.5877     2.5877     0.0000 
   C  13    1.8587     1.0416     2.6437     1.7760     2.6083     2.2729 
   C  14    1.8588     2.6437     1.0416     2.6084     1.7761     2.2730 
   C  15    2.6083     1.7760     2.6437     1.0416     1.8587     3.5285 
   C  16    2.6083     2.6437     1.7760     1.8588     1.0416     3.5285 
   C  17    5.1961     5.3932     6.1232     6.3930     6.7872     4.3589 
   C  18    4.3589     4.6797     5.2445     5.6743     5.9717     3.4641 
   C  19    6.0827     6.3452     6.9764     7.3449     7.6905     5.1961 
   C  20    2.7661     1.8001     3.3792     2.0693     3.0556     3.3014 
   C  21    2.7661     3.3792     1.8001     3.0557     2.0694     3.3015 
   C  22    3.0556     2.0693     3.3792     1.8000     2.7660     3.8166 
   C  23    3.0557     3.3792     2.0693     2.7661     1.8001     3.8167 
   C  24    6.9706     7.1579     7.8897     8.1565     8.5635     6.1174 
   C  25    7.6837     7.9565     8.5623     8.9563     9.2951     6.7802 
   C  26    2.6457     3.0883     3.5129     4.0554     4.2636     1.7320 
   C  27    6.3424     6.7436     7.1610     7.7314     7.9600     5.3906 
   C  28    7.3307     7.3865     8.2909     8.3705     8.8785     6.5563 
   C  29    4.5826     5.0881     5.3565     6.0500     6.1915     3.6055 
   C  30    8.6395     8.8714     9.5326     9.8712    10.2450     7.7514 
   C  31    8.3271     8.3639     9.2895     9.3429     9.8685     7.5563 
   C  32    8.9326     9.0568     9.8671    10.0487    10.5097     8.1022 
   H  33    0.6199     0.9063     1.6153     1.8211     2.1026     0.9064 
   H  34    1.5967     2.3986     2.2510     3.2017     3.1347     0.6200 
   H  35    1.0812     2.0508     1.4934     2.6729     2.4337     0.6200 
   H  36    2.0229     1.4558     2.9362     2.3300     3.0736     2.1494 
   H  37    2.0230     2.9362     1.4558     3.0737     2.3300     2.1494 
   H  38    3.0736     2.3300     2.9362     1.4558     2.0230     4.0335 
   H  39    3.0736     2.9362     2.3300     2.0230     1.4558     4.0335 
   H  40    4.8211     4.9296     5.7789     5.9252     6.3818     4.0507 
   H  41    5.6147     5.7228     6.5677     6.7168     7.1787     4.8280 
   H  42    4.3318     4.5201     5.2701     5.5200     5.9168     3.5192 
   H  43    3.2869     2.3594     3.9632     2.6893     3.6741     3.7134 
   H  44    3.2870     3.9632     2.3594     3.6742     2.6894     3.7135 
   H  45    3.6740     2.6892     3.9631     2.3593     3.2868     4.4332 
   H  46    3.6741     3.9631     2.6892     3.2869     2.3594     4.4332 
   H  47    3.5192     3.5883     4.4965     4.5840     5.0548     2.8292 
   H  48    6.0128     6.4908     6.7844     7.4632     7.6228     5.0370 
   H  49    7.7267     8.1702     8.5063     9.1523     9.3396     6.7559 
   H  50    6.9917     6.9785     7.9688     7.9500     8.5059     6.2696 
   H  51    9.0964     9.3707     9.9676    10.3706    10.7090     8.1859 
   H  52    8.6115     8.5814     9.5887     9.5450    10.1202     7.8848 
   H  53    9.5440     9.6537    10.4819    10.6432    11.1168     8.7189 
   H  54    5.8193     6.4158     6.4982     7.3509     7.3955     4.8212 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6489     0.0000 
   C  15    2.0693     3.5958     0.0000 
   C  16    3.5958     2.0693     2.3699     0.0000 
   C  17    4.9168     6.5678     6.9684     7.8021     0.0000 
   C  18    4.3566     5.6232     6.3472     6.9640     1.0000     0.0000 
   C  19    5.9065     7.3380     7.9502     8.6902     1.0000     1.7320 
   C  20    1.0415     4.4192     1.8002     3.9012     5.6246     5.1855 
   C  21    4.4192     1.0415     3.9012     1.8002     7.6093     6.6633 
   C  22    1.8001     4.3972     1.0416     3.3968     6.6265     6.1332 
   C  23    4.3972     1.8001     3.3968     1.0416     8.1750     7.2730 
   C  24    6.6298     8.2939     8.6948     9.5775     1.7764     2.6708 
   C  25    7.4976     8.8758     9.5501    10.2888     2.5818     3.3250 
   C  26    3.0121     3.9234     4.8341     5.2415     2.6457     1.7320 
   C  27    6.4393     7.3859     8.4292     8.9192     1.7763     2.0845 
   C  28    6.7371     8.7956     8.8019     9.9116     2.2533     3.2471 
   C  29    4.9493     5.5512     6.8310     7.1252     1.7320     1.0000 
   C  30    8.3611     9.8665    10.4250    11.2474     3.4782     4.2883 
   C  31    7.6864     9.7943     9.7443    10.9033     3.2418     4.2281 
   C  32    8.4464    10.2918    10.5145    11.5331     3.7443     4.6689 
   H  33    1.4226     2.4608     2.6807     3.1312     4.6884     3.9012 
   H  34    2.8114     2.5212     4.1485     4.0255     4.0507     3.1022 
   H  35    2.7361     1.7409     3.6832     3.2668     4.8281     3.8917 
   H  36    0.6200     3.8790     2.6893     4.0933     4.3042     3.7739 
   H  37    3.8790     0.6200     4.0933     2.6893     6.2774     5.3068 
   H  38    2.6893     3.7989     0.6200     2.2495     7.5842     6.9511 
   H  39    3.7989     2.6893     2.2495     0.6200     8.2324     7.4265 
   H  40    4.3852     6.3038     6.4491     7.4102     0.6200     1.0813 
   H  41    5.1526     7.0686     7.2206     8.2064     0.6200     1.5967 
   H  42    4.0700     5.7553     6.1105     6.9349     0.8743     0.6201 
   H  43    1.4558     4.9986     2.3594     4.5187     5.5190     5.1859 
   H  44    4.9986     1.4558     4.5187     2.3594     7.9386     6.9715 
   H  45    2.3593     4.9675     1.4559     3.8119     7.0772     6.6367 
   H  46    4.9675     2.3593     3.8119     1.4559     8.7920     7.8859 
   H  47    3.0779     5.1022     5.1295     6.0882     1.8397     1.4158 
   H  48    6.2773     6.9420     8.2146     8.5549     1.9693     1.9633 
   H  49    7.8862     8.6506     9.8689    10.2764     3.1514     3.5301 
   H  50    6.2777     8.5317     8.3320     9.5447     2.1272     3.1202 
   H  51    8.8957    10.2551    10.9535    11.6999     3.9873     4.7376 
   H  52    7.8482    10.1424     9.8861    11.1599     3.6504     4.6492 
   H  53    9.0252    10.9113    11.0911    12.1423     4.3603     5.2886 
   H  54    6.3444     6.5309     8.1785     8.2733     2.6200     2.2901 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.6246     0.0000 
   C  21    8.3755     5.0547     0.0000 
   C  22    7.6250     1.0417     4.8354     0.0000 
   C  23    9.0034     4.8354     1.0417     4.4109     0.0000 
   C  24    0.9941     7.2608     9.3338     8.2855     9.9332     0.0000 
   C  25    1.6117     8.1778     9.9064     9.1919    10.5721     1.0000 
   C  26    3.4641     3.9868     4.9649     4.8053     5.5436     4.3906 
   C  27    0.9940     7.2451     8.4036     8.2089     9.1217     1.6095 
   C  28    1.8228     7.2429     9.8363     8.2832    10.3568     1.0000 
   C  29    2.0000     5.8644     6.5686     6.7491     7.2932     2.9905 
   C  30    2.5576     8.9875    10.8990    10.0147    11.5527     1.7320 
   C  31    2.6956     8.1461    10.8352     9.1878    11.3559     1.7320 
   C  32    2.9791     8.9731    11.3322    10.0128    11.9188     1.9999 
   H  33    5.6052     2.4240     3.3854     2.9111     3.6535     6.4645 
   H  34    4.8211     3.8511     3.5619     4.4177     4.2006     5.7729 
   H  35    5.6148     3.7300     2.7822     4.1198     3.4040     6.5618 
   H  36    5.2965     1.4558     4.7361     2.3594     4.8261     6.0111 
   H  37    6.9952     4.7361     1.4558     4.8261     2.3594     7.9675 
   H  38    8.5640     2.3594     3.9421     1.4558     3.2898     9.3135 
   H  39    9.1430     3.9421     2.3594     3.2898     1.4558    10.0085 
   H  40    1.5967     5.0495     7.3421     6.0625     7.8451     2.2458 
   H  41    1.0813     5.7721     8.1090     6.7969     8.6316     1.4887 
   H  42    1.8397     4.8211     6.7957     5.8052     7.3293     2.6486 
   H  43    6.5150     0.6200     5.6622     1.4559     5.4554     7.0817 
   H  44    8.6607     5.6622     0.6200     5.4554     1.4559     9.6333 
   H  45    8.0772     1.4559     5.3471     0.6200     4.8461     8.6962 
   H  46    9.6153     5.3471     1.4559     4.8461     0.6200    10.5483 
   H  47    2.8292     3.8229     6.1281     4.8053     6.5657     3.5780 
   H  48    1.4478     7.1389     7.9458     8.0683     8.7017     2.2072 
   H  49    2.2071     8.6908     9.6456     9.6566    10.4177     2.2100 
   H  50    1.9872     6.7309     9.5679     7.7726    10.0381     1.4158 
   H  51    3.0271     9.5487    11.2801    10.5707    11.9670     2.2900 
   H  52    3.2152     8.2354    11.1803     9.2744    11.6580     2.2900 
   H  53    3.5979     9.5266    11.9518    10.5678    12.5352     2.6199 
   H  54    2.2901     7.2743     7.4995     8.1440     8.3203     3.0860 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.0511     0.0000 
   C  27    1.6095     3.7016     0.0000 
   C  28    1.7320     4.8749     2.5962     0.0000 
   C  29    3.3730     2.0000     1.8351     3.7755     0.0000 
   C  30    1.0000     6.0197     2.5962     2.0000     4.3730     0.0000 
   C  31    2.0000     5.8725     3.3000     1.0000     4.6904     1.7320 
   C  32    1.7320     6.3814     3.2999     1.7320     4.9431     0.9999 
   H  33    7.2145     2.2407     5.9334     6.7805     4.2302     8.1544 
   H  34    6.3747     1.4156     4.9275     6.2885     3.1102     7.3597 
   H  35    7.1716     2.1829     5.7209     7.0548     3.8982     8.1560 
   H  36    6.8835     2.5359     5.8513     6.1196     4.4143     7.7427 
   H  37    8.4990     3.6594     6.9749     8.5241     5.1426     9.4956 
   H  38   10.1656     5.4123     9.0307     9.4213     7.4120    11.0433 
   H  39   10.7490     5.7194     9.4144    10.2981     7.6390    11.6959 
   H  40    3.1294     2.4059     2.3930     2.5120     2.0295     3.9761 
   H  41    2.4293     3.1512     2.0449     1.7285     2.3451     3.2184 
   H  42    3.4439     1.8397     2.4404     3.0408     1.6200     4.3518 
   H  43    8.0272     4.1643     7.2024     6.9828     5.9425     8.7938 
   H  44   10.1583     5.3100     8.6227    10.1820     6.7947    11.1560 
   H  45    9.6230     5.3711     8.7000     8.6364     7.2910    10.4183 
   H  46   11.1799     6.1580     9.7198    10.9763     7.8885    12.1624 
   H  47    4.4214     1.4158     3.4268     3.8238     2.2901     5.3023 
   H  48    2.2072     3.4078     0.6200     3.1773     1.4315     3.1773 
   H  49    1.4478     5.1041     1.4478     3.1226     3.1514     2.0432 
   H  50    2.2901     4.6391     2.8922     0.6201     3.7907     2.6200 
   H  51    1.4157     6.4596     2.8921     2.6200     4.7176     0.6200 
   H  52    2.6200     6.2364     3.8842     1.4157     5.1882     2.2900 
   H  53    2.2900     6.9996     3.8842     2.2900     5.5552     1.4157 
   H  54    3.0221     3.3533     1.4896     4.0529     1.4158     3.9555 

              C  31      C  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   H  33    7.7730     8.4070     0.0000 
   H  34    7.2851     7.7706     1.5092     0.0000 
   H  35    8.0535     8.5576     1.3137     0.7971     0.0000 
   H  36    7.0721     7.8272     1.4574     2.5974     2.7006     0.0000 
   H  37    9.5180     9.9672     2.5620     2.2455     1.5448     4.0183 
   H  38   10.3623    11.1344     3.2218     4.6507     4.1250     3.3093 
   H  39   11.2828    11.9446     3.5440     4.5599     3.8218     4.3451 
   H  40    3.5109     4.1323     4.2799     3.8190     4.5664     3.7672 
   H  41    2.7284     3.3360     5.0766     4.5664     5.3282     4.5329 
   H  42    4.0403     4.6010     3.8164     3.2553     4.0149     3.4635 
   H  43    7.8520     8.7143     2.8784     4.2220     4.1918     1.6658 
   H  44   11.1775    11.6331     3.8999     3.8946     3.1494     5.2874 
   H  45    9.5146    10.3684     3.5271     5.0315     4.7397     2.8787 
   H  46   11.9755    12.5354     4.2693     4.8057     4.0087     5.4158 
   H  47    4.8153     5.4712     2.9577     2.7170     3.3947     2.4674 
   H  48    3.9139     3.9139     5.6473     4.5352     5.3179     5.7117 
   H  49    3.4393     3.0068     7.3440     6.2571     7.0390     7.2991 
   H  50    1.4158     2.2901     6.4217     6.0528     6.7971     5.6655 
   H  51    2.2900     1.4157     8.6301     7.7667     8.5637     8.2794 
   H  52    0.6200     1.4158     8.0398     7.6519     8.4050     7.2426 
   H  53    1.4157     0.6200     9.0143     8.3901     9.1767     8.4071 
   H  54    4.7894     4.7485     5.5331     4.2619     5.0067     5.8214 

              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    6.0643     7.0677     7.8129     0.0000 
   H  41    6.8069     7.8401     8.6098     0.7970     0.0000 
   H  42    5.4983     6.7244     7.3602     0.5869     1.3133     0.0000 
   H  43    5.2874     2.8788     4.5445     4.9210     5.6011     4.7621 
   H  44    1.6658     4.5445     2.8788     7.7096     8.4610     7.1496 
   H  45    5.4158     1.6658     3.6205     6.4974     7.2090     6.2769 
   H  46    2.8787     3.6205     1.6658     8.4647     9.2508     7.9477 
   H  47    4.9319     5.7460     6.4784     1.3414     2.1354     1.0000 
   H  48    6.5039     8.8047     9.0705     2.5445     2.3802     2.4451 
   H  49    8.1973    10.4677    10.7892     3.7702     3.2744     3.8775 
   H  50    8.2980     8.9495     9.9067     2.2337     1.5254     2.8047 
   H  51    9.8599    11.5702    12.1633     4.5143     3.7772     4.8545 
   H  52    9.8949    10.5001    11.5140     3.8387     3.0897     4.3968 
   H  53   10.5872    11.7107    12.5488     4.7360     3.9391     5.2136 
   H  54    6.0443     8.7458     8.8197     3.1205     3.1206     2.8737 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.2667     0.0000 
   H  45    1.6657     5.9661     0.0000 
   H  46    5.9661     1.6657     5.2371     0.0000 
   H  47    3.7831     6.5384     5.2788     7.1855     0.0000 
   H  48    7.1492     8.1365     8.5855     9.2910     3.3735     0.0000 
   H  49    8.6375     9.8140    10.1461    11.0038     4.8698     1.7220 
   H  50    6.4441     9.9425     8.1046    10.6580     3.4731     3.4234 
   H  51    9.3708    11.5118    10.9859    12.5720     5.8242     3.4233 
   H  52    7.9003    11.5457     9.5660    12.2780     5.0931     4.4924 
   H  53    9.2497    12.2530    10.9092    13.1522     6.0720     4.4924 
   H  54    7.3583     7.6334     8.6941     8.8901     3.6740     0.8787 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.6199     0.0000 
   H  51    2.0175     3.2400     0.0000 
   H  52    4.0584     1.6200     2.8059     0.0000 
   H  53    3.4575     2.8059     1.6200     1.6200     0.0000 
   H  54    2.2197     4.2769     4.1266     5.3705     5.3114     0.0000 




ATOMIC CHARGES
   O   1   -0.4494406185
   O   2   -0.2264674289
   O   3   -0.4793190529
   O   4   -0.2489011739
   N   5   -0.2675956542
   N   6   -0.3603663289
   C   7    0.0445939908
   C   8   -0.0290049350
   C   9   -0.0290049350
   C  10   -0.0137372205
   C  11   -0.0137372205
   C  12    0.1048365876
   C  13   -0.0573036677
   C  14   -0.0573036677
   C  15   -0.0537412211
   C  16   -0.0537412211
   C  17    0.0032919989
   C  18    0.1270511267
   C  19   -0.0200743185
   C  20   -0.0614457661
   C  21   -0.0614457661
   C  22   -0.0611669520
   C  23   -0.0611669520
   C  24    0.0028923238
   C  25    0.0467308752
   C  26    0.4009566647
   C  27    0.0059797704
   C  28   -0.0523253796
   C  29    0.3256797195
   C  30   -0.0377908147
   C  31   -0.0610664254
   C  32   -0.0597838308
   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    0.0337176774
   H  41    0.0337176774
   H  42    0.0618505365
   H  43    0.0617671145
   H  44    0.0617671145
   H  45    0.0617762859
   H  46    0.0617762859
   H  47    0.1528574227
   H  48    0.0809746521
   H  49    0.1653428483
   H  50    0.0624170484
   H  51    0.0638210581
   H  52    0.0617775400
   H  53    0.0618219610
   H  54    0.2951131130


BOND ANGLES
  12    1   26   C3   O3   C2    120.001
  29    3   54   C2   O3   HO    119.997
  18    5   26   C3  Nam   C2    120.001
  18    5   47   C3  Nam   HC    119.997
  26    5   47   C2  Nam   HC    120.002
  25    6   27  Car  Nar  Car    108.098
  25    6   49  Car  Nar   HC    125.947
  27    6   49  Car  Nar   HC    125.955
   8    7    9  Car   C3  Car    108.001
   8    7   12  Car   C3   C3    126.001
   8    7   33  Car   C3   HC     62.996
   9    7   12  Car   C3   C3    125.998
   9    7   33  Car   C3   HC    170.997
  12    7   33   C3   C3   HC     63.005
   7    8   10   C3  Car  Car    108.003
   7    8   13   C3  Car  Car    131.118
  10    8   13  Car  Car  Car    120.879
   7    9   11   C3  Car  Car    107.994
   7    9   14   C3  Car  Car    131.121
  11    9   14  Car  Car  Car    120.885
   8   10   11  Car  Car  Car    107.998
   8   10   15  Car  Car  Car    120.887
  11   10   15  Car  Car  Car    131.115
   9   11   10  Car  Car  Car    108.004
   9   11   16  Car  Car  Car    120.877
  10   11   16  Car  Car  Car    131.119
   1   12    7   O3   C3   C3    120.001
   1   12   34   O3   C3   HC     80.004
   1   12   35   O3   C3   HC    160.002
   7   12   34   C3   C3   HC    159.996
   7   12   35   C3   C3   HC     79.997
  34   12   35   HC   C3   HC     79.999
   8   13   20  Car  Car  Car    119.563
   8   13   36  Car  Car   HC    120.211
  20   13   36  Car  Car   HC    120.226
   9   14   21  Car  Car  Car    119.563
   9   14   37  Car  Car   HC    120.211
  21   14   37  Car  Car   HC    120.226
  10   15   22  Car  Car  Car    119.557
  10   15   38  Car  Car   HC    120.222
  22   15   38  Car  Car   HC    120.221
  11   16   23  Car  Car  Car    119.561
  11   16   39  Car  Car   HC    120.218
  23   16   39  Car  Car   HC    120.221
  18   17   19   C3   C3  Car    120.001
  18   17   40   C3   C3   HC     80.004
  18   17   41   C3   C3   HC    159.993
  19   17   40  Car   C3   HC    159.996
  19   17   41  Car   C3   HC     80.006
  40   17   41   HC   C3   HC     79.990
   5   18   17  Nam   C3   C3    120.001
   5   18   29  Nam   C3   C2    120.001
   5   18   42  Nam   C3   HC     60.003
  17   18   29   C3   C3   C2    119.999
  17   18   42   C3   C3   HC     59.998
  29   18   42   C2   C3   HC    179.974
  17   19   24   C3  Car  Car    125.948
  17   19   27   C3  Car  Car    125.951
  24   19   27  Car  Car  Car    108.101
  13   20   22  Car  Car  Car    119.556
  13   20   43  Car  Car   HC    120.227
  22   20   43  Car  Car   HC    120.216
  14   21   23  Car  Car  Car    119.556
  14   21   44  Car  Car   HC    120.227
  23   21   44  Car  Car   HC    120.216
  15   22   20  Car  Car  Car    119.558
  15   22   45  Car  Car   HC    120.225
  20   22   45  Car  Car   HC    120.217
  16   23   21  Car  Car  Car    119.558
  16   23   46  Car  Car   HC    120.225
  21   23   46  Car  Car   HC    120.217
  19   24   25  Car  Car  Car    107.846
  19   24   28  Car  Car  Car    132.152
  25   24   28  Car  Car  Car    120.001
   6   25   24  Nar  Car  Car    107.854
   6   25   30  Nar  Car  Car    132.151
  24   25   30  Car  Car  Car    119.995
   1   26    2   O3   C2   O2    120.001
   1   26    5   O3   C2  Nam    120.001
   2   26    5   O2   C2  Nam    119.999
   6   27   19  Nar  Car  Car    108.101
   6   27   48  Nar  Car   HC    125.949
  19   27   48  Car  Car   HC    125.950
  24   28   31  Car  Car  Car    119.999
  24   28   50  Car  Car   HC    119.996
  31   28   50  Car  Car   HC    120.005
   3   29    4   O3   C2   O2    120.001
   3   29   18   O3   C2   C3    120.001
   4   29   18   O2   C2   C3    119.999
  25   30   32  Car  Car  Car    120.002
  25   30   51  Car  Car   HC    119.989
  32   30   51  Car  Car   HC    120.009
  28   31   32  Car  Car  Car    119.999
  28   31   52  Car  Car   HC    119.995
  32   31   52  Car  Car   HC    120.006
  30   32   31  Car  Car  Car    120.003
  30   32   53  Car  Car   HC    120.006
  31   32   53  Car  Car   HC    119.991


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


CHIRAL ATOMS
  52   31   32   53      0.026