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(S)-2,6-Bis-tert-butoxycarbonylaminohexanoic acid
(S)-2,6-Bis-tert-butoxycarbonylaminohexanoic acid ID: API-45826
CAS:2483-46-7
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O	ChemMol.com
FORMULA: C16H30N2O6
MASS: 346.4192
EXACT MASS: 346.2103867
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.9373     0.0000 
   O   3    4.3589     5.5678     0.0000 
   O   4    3.6055     7.2111     1.7320     0.0000 
   O   5    1.7320     6.2450     3.6055     3.6056     0.0000 
   O   6    7.5499     1.7320     4.3589     6.0828     6.0000     0.0000 
   N   7    1.7320     6.9283     2.6458     2.0000     1.7320     6.2450 
   N   8    6.2450     1.7321     4.0000     5.5678     4.5826     1.7321 
   C   9    3.0000     5.1962     2.0000     2.6457     1.7321     4.5826 
   C  10    4.0000     4.3589     1.7320     3.0000     2.6458     3.6056 
   C  11    2.6458     6.0828     1.7320     1.7320     2.0000     5.2915 
   C  12    4.5826     3.4641     2.6457     4.0000     3.0000     3.0000 
   C  13    5.5677     2.6458     3.0000     4.5826     4.0000     2.0000 
   C  14    1.0000     8.1854     5.1961     4.5826     2.0000     8.0000 
   C  15    8.8882     1.0000     6.2450     7.9373     7.2111     2.0000 
   C  16    3.4641     6.2450     1.0000     1.0000     3.0000     5.1962 
   C  17    1.0000     7.0000     3.4641     3.0000     1.0000     6.5575 
   C  18    2.0000     8.5441     6.0828     5.5678     2.6458     8.5441 
   C  19    1.4142     9.1427     5.7616     4.8715     2.9093     8.8801 
   C  20    1.4142     7.2396     4.7753     4.5020     1.2393     7.1515 
   C  21    9.8489     2.0000     7.0000     8.7178     8.1854     2.6457 
   C  22    9.2302     1.4142     6.9757     8.6251     7.5143     2.9093 
   C  23    8.6490     1.4142     5.5982     7.3218     7.0382     1.2393 
   C  24    7.2111     1.0000     4.5826     6.2450     5.5678     1.0000 
   H  25    3.1671     4.8211     2.5068     3.2657     1.6278     4.3998 
   H  26    2.4267     5.6149     2.5068     2.8113     1.1267     5.1245 
   H  27    3.9400     4.8281     1.1266     2.4267     2.8114     3.8981 
   H  28    4.5875     4.0507     1.6278     3.1670     3.2657     3.1103 
   H  29    2.0791     6.0723     2.5044     2.5045     1.1501     5.5156 
   H  30    4.8384     3.1022     3.2657     4.5875     3.1671     2.9562 
   H  31    4.0630     3.8918     2.8113     3.9399     2.4267     3.5889 
   H  32    5.3984     3.1512     2.4267     4.0630     3.9400     2.1943 
   H  33    6.1176     2.4060     3.1670     4.8384     4.5875     1.4332 
   H  34    1.8396     7.4716     2.8292     1.7733     2.2901     6.7056 
   H  35    6.1257     1.8397     4.3433     5.8193     4.4187     2.2901 
   H  36    1.0697     7.0496     4.1962     3.8823     0.8248     6.8241 
   H  37    1.9038     6.6612     4.6050     4.5627     1.0062     6.6466 
   H  38    1.9038     7.4764     5.3636     5.1218     1.7777     7.5159 
   H  39    1.9038     9.3313     6.2578     5.4495     3.1762     9.1761 
   H  40    1.9038     9.7406     6.1678     5.1410     3.4980     9.4378 
   H  41    1.0698     8.9930     5.2915     4.3054     2.7583     8.6186 
   H  42    2.0939     7.9826     5.8449     5.5055     2.2884     8.0495 
   H  43    2.6200     8.8162     6.6486     6.1810     3.1408     8.9210 
   H  44    2.0939     9.1133     6.3723     5.6972     3.0875     9.0541 
   H  45    9.7037     2.0938     6.6343     8.3630     8.0769     2.2883 
   H  46   10.4481     2.6199     7.4970     9.2230     8.7923     3.1407 
   H  47   10.0302     2.0938     7.3996     9.1009     8.3386     3.0874 
   H  48    9.8041     1.9037     7.3908     9.0673     8.0950     3.1762 
   H  49    9.4891     1.9038     7.4602     9.0808     7.7613     3.4981 
   H  50    8.6625     1.0698     6.5927     8.2059     6.9403     2.7584 
   H  51    8.0404     1.0697     5.1132     6.8229     6.4219     0.8248 
   H  52    8.5561     1.9038     5.2531     6.9849     7.0009     1.0062 
   H  53    9.2590     1.9037     6.1077     7.8379     7.6551     1.7777 
   H  54    4.8708     5.8193     0.6201     1.8397     4.2101     4.4726 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.1962     0.0000 
   C   9    1.7321     3.4641     0.0000 
   C  10    2.6458     2.6457     1.0000     0.0000 
   C  11    1.0001     4.3589     1.0000     1.7320     0.0000 
   C  12    3.4641     1.7320     1.7320     1.0000     2.6457     0.0000 
   C  13    4.3589     1.0000     2.6457     1.7320     3.4641     1.0000 
   C  14    2.6457     6.5574     3.6055     4.5826     3.4641     5.0000 
   C  15    7.8103     2.6458     6.0828     5.1962     6.9282     4.3589 
   C  16    1.7321     4.5826     1.7320     2.0000     1.0000     3.0000 
   C  17    1.0000     5.2915     2.0000     3.0000     1.7321     3.6056 
   C  18    3.6055     7.0000     4.3590     5.2915     4.3590     5.5678 
   C  19    3.1195     7.4916     4.3813     5.3785     4.0576     5.8873 
   C  20    2.5035     5.6458     2.9671     3.8822     3.0880     4.1641 
   C  21    8.7178     3.6056     7.0000     6.0828     7.8102     5.2915 
   C  22    8.3023     3.1196     6.5724     5.7616     7.4785     4.8440 
   C  23    7.4211     2.5036     5.7275     4.7754     6.4863     4.0665 
   C  24    6.0828     1.0001     4.3589     3.4641     5.1962     2.6458 
   H  25    2.1829     3.1022     0.6200     1.0813     1.5967     1.4156 
   H  26    1.4155     3.8917     0.6200     1.5968     1.0812     2.1829 
   H  27    2.4060     3.1512     1.0813     0.6200     1.4156     1.5967 
   H  28    3.1512     2.4060     1.5967     0.6200     2.1828     1.0813 
   H  29    0.9341     4.3442     0.9341     1.9293     0.8500     2.6215 
   H  30    3.8917     1.4156     2.1828     1.5967     3.1512     0.6200 
   H  31    3.1021     2.1829     1.4155     1.0812     2.4059     0.6200 
   H  32    4.0507     1.5967     2.4059     1.4156     3.1022     1.0813 
   H  33    4.8281     1.0813     3.1512     2.1828     3.8917     1.5967 
   H  34    0.6200     5.7415     2.2901     3.1408     1.4158     4.0131 
   H  35    5.2330     0.6200     3.5191     2.8292     4.4726     1.8397 
   H  36    1.8847     5.4000     2.4675     3.4258     2.4901     3.8242 
   H  37    2.6112     5.0973     2.6845     3.5214     3.0021     3.6871 
   H  38    3.1229     5.9465     3.5055     4.3791     3.6933     4.5634 
   H  39    3.6354     7.7207     4.7625     5.7474     4.5353     6.1762 
   H  40    3.5256     8.0787     4.9033     5.9032     4.4985     6.4540 
   H  41    2.6488     7.3081     4.0596     5.0589     3.6234     5.6520 
   H  42    3.5086     6.4705     4.0204     4.9081     4.1518     5.1006 
   H  43    4.2100     7.3297     4.8708     5.7745     4.9340     5.9770 
   H  44    3.8024     7.5434     4.7547     5.7167     4.6403     6.0626 
   H  45    8.4905     3.5086     6.7943     5.8448     7.5557     5.1221 
   H  46    9.2900     4.2100     7.5792     6.6486     8.3704     5.8808 
   H  47    8.9822     3.8024     7.2530     6.3723     8.1043     5.5256 
   H  48    8.8313     3.6354     7.0993     6.2578     7.9845     5.3673 
   H  49    8.6515     3.5257     6.9313     6.1679     7.8644     5.2189 
   H  50    7.7867     2.6488     6.0630     5.2915     6.9908     4.3461 
   H  51    6.8393     1.8848     5.1350     4.1962     5.9174     3.4584 
   H  52    7.2389     2.6113     5.5863     4.6051     6.2770     4.0016 
   H  53    8.0086     3.1229     6.3252     5.3636     7.0637     4.6776 
   H  54    3.1409     4.3433     2.6200     2.2901     2.2901     3.1408 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0000     0.0000 
   C  15    3.4641     9.1651     0.0000 
   C  16    3.6055     4.3589     7.0000     0.0000 
   C  17    4.5826     1.7320     7.9373     2.6458     0.0000 
   C  18    6.5575     1.0001     9.5395     5.2915     2.6458     0.0000 
   C  19    6.8841     1.0000    10.1153     4.8439     2.3941     1.4142 
   C  20    5.1582     1.0000     8.2268     4.0664     1.5059     1.4143 
   C  21    4.3589    10.1489     1.0000     7.8102     8.8882    10.5357 
   C  22    4.0576     9.4055     1.0000     7.6590     8.3184     9.6816 
   C  23    3.0881     9.0297     1.0000     6.4296     7.6684     9.5010 
   C  24    1.7321     7.5499     1.7320     5.2915     6.2450     8.0001 
   H  25    2.4059     3.6166     5.7470     2.3451     2.1943     4.2580 
   H  26    3.1512     2.9898     6.5339     2.0295     1.4332     3.7402 
   H  27    2.1828     4.6339     5.6148     1.4332     2.9562     5.4244 
   H  28    1.4156     5.1957     4.8211     2.1943     3.5889     5.9115 
   H  29    3.5668     2.7609     6.9801     1.8500     1.0829     3.5949 
   H  30    1.0813     5.1440     4.0507     3.5889     3.8981     5.6135 
   H  31    1.5968     4.4224     4.8282     2.9561     3.1102     4.9607 
   H  32    0.6200     5.9239     3.8917     3.1102     4.3998     6.5607 
   H  33    0.6200     6.5860     3.1022     3.8981     5.1245     7.1642 
   H  34    4.8708     2.8291     8.3334     1.8397     1.4158     3.8242 
   H  35    1.4158     6.3470     2.8292     4.8212     5.2100     6.7116 
   H  36    4.8241     1.1766     8.0215     3.4584     0.8901     1.9038 
   H  37    4.6678     1.6200     7.6528     4.0016     1.6788     1.9039 
   H  38    5.5419     1.1766     8.4726     4.6777     2.1242     1.0698 
   H  39    7.1761     1.1766    10.3163     5.3674     2.8243     1.0697 
   H  40    7.4471     1.6200    10.7091     5.2188     2.9035     1.9038 
   H  41    6.6375     1.1766     9.9491     4.3461     2.0631     1.9038 
   H  42    6.0780     1.1766     8.9804     5.1222     2.5121     0.6200 
   H  43    6.9530     1.6200     9.8155     5.8809     3.2380     0.6200 
   H  44    7.0589     1.1767    10.1057     5.5256     2.9083     0.6201 
   H  45    4.1517    10.0616     1.1766     7.4843     8.7271    10.5029 
   H  46    4.9340    10.7603     1.6199     8.3333     9.4828    11.1537 
   H  47    4.6403    10.2728     1.1766     8.1703     9.0888    10.6046 
   H  48    4.5352    10.0004     1.1766     8.1157     8.8815    10.2906 
   H  49    4.4985     9.6040     1.6200     8.1028     8.6048     9.8200 
   H  50    3.6233     8.8140     1.1766     7.2266     7.7640     9.0739 
   H  51    2.4900     8.4119     1.1766     5.9080     7.0632     8.8810 
   H  52    3.0021     9.0007     1.6200     6.1314     7.5635     9.5299 
   H  53    3.6933     9.6478     1.1766     6.9674     8.2758    10.1209 
   H  54    3.3533     5.7415     6.4222     1.4158     4.0131     6.6487 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21   11.0929     9.2167     0.0000 
   C  22   10.3819     8.4347     1.4142     0.0000 
   C  23    9.9427     8.1373     1.4142     2.0000     0.0000 
   C  24    8.4768     6.6441     2.6457     2.3941     1.5060     0.0000 
   H  25    4.4803     2.8438     6.6942     6.1646     5.4821     4.0507 
   H  26    3.7865     2.3536     7.4737     6.9616     6.2386     4.8282 
   H  27    5.3483     4.0425     6.4607     6.2404     5.1097     3.8917 
   H  28    5.9766     4.5022     5.6637     5.4647     4.3155     3.1022 
   H  29    3.4766     2.2712     7.9102     7.4282     6.6533     5.2652 
   H  30    6.0760     4.2430     5.0193     4.4330     3.8943     2.4060 
   H  31    5.3311     3.5630     5.7859     5.2298     4.6121     3.1513 
   H  32    6.7593     5.1475     4.7287     4.5640     3.3853     2.1829 
   H  33    7.4541     5.7607     3.9317     3.8094     2.5953     1.4156 
   H  34    3.1084     2.8889     9.2231     8.8570     7.9021     6.6019 
   H  35    7.3081     5.4000     3.8242     3.1085     2.8890     1.4158 
   H  36    2.0938     0.6200     8.9996     8.2995     7.8617     6.3882 
   H  37    2.6200     0.6201     8.6463     7.8364     7.5974     6.0973 
   H  38    2.0938     0.6201     9.4696     8.6125     8.4496     6.9462 
   H  39    0.6201     2.0939    11.3039    10.5269    10.1998     8.7156 
   H  40    0.6201     2.6200    11.6829    10.9894    10.5167     9.0594 
   H  41    0.6200     2.0939    10.9131    10.2724     9.7184     8.2778 
   H  42    1.9037     1.0698     9.9786     9.0972     8.9741     7.4696 
   H  43    1.9038     1.9038    10.8150     9.8996     9.8330     8.3274 
   H  44    1.0697     1.9039    11.0995    10.2702    10.0386     8.5427 
   H  45   10.9849     9.1544     0.6201     1.9038     1.0697     2.5120 
   H  46   11.7008     9.8314     0.6200     1.9037     1.9037     3.2379 
   H  47   11.2340     9.3198     0.6200     1.0697     1.9037     2.9083 
   H  48   10.9728     9.0340     1.0698     0.6200     2.0939     2.8242 
   H  49   10.5914     8.6195     1.9038     0.6201     2.6200     2.9035 
   H  50    9.7946     7.8384     1.9038     0.6201     2.0939     2.0631 
   H  51    9.3277     7.5175     1.9038     2.0938     0.6201     0.8901 
   H  52    9.8850     8.1432     1.9038     2.6200     0.6201     1.6788 
   H  53   10.5581     8.7570     1.0697     2.0938     0.6200     2.1242 
   H  54    6.2578     5.3636     7.1151     7.2096     5.7018     4.8212 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.4516     1.6889     0.0000 
   H  28    1.6889     2.2064     0.7970     0.0000 
   H  29    1.2707     0.4839     1.8798     2.5089     0.0000 
   H  30    1.7320     2.5291     2.2064     1.6889     2.9992     0.0000 
   H  31    0.9350     1.7320     1.6888     1.4516     2.2030     0.7971 
   H  32    2.3122     2.9753     1.7320     0.9351     3.3396     1.4516 
   H  33    2.9753     3.6917     2.5290     1.7320     4.0835     1.6889 
   H  34    2.7806     2.0285     2.8162     3.5956     1.5505     4.4690 
   H  35    3.0690     3.8654     3.3946     2.7170     4.3385     1.3414 
   H  36    2.4414     1.8475     3.5239     4.0430     1.6962     3.9846 
   H  37    2.4486     2.1063     3.7637     4.1358     2.1530     3.7100 
   H  38    3.3140     2.9044     4.5865     4.9964     2.8652     4.5716 
   H  39    4.7926     4.1513     5.7705     6.3572     3.8907     6.3098 
   H  40    5.0412     4.3232     5.8335     6.4911     3.9823     6.6638 
   H  41    4.2364     3.4944     4.9679     5.6388     3.1313     5.8984 
   H  42    3.8470     3.4127     5.0997     5.5263     3.3406     5.1022 
   H  43    4.7187     4.2573     5.9462     6.3936     4.1489     5.9704 
   H  44    4.7150     4.1354     5.7974     6.3340     3.9313     6.1449 
   H  45    6.5370     7.2994     6.1762     5.3831     7.7184     4.9180 
   H  46    7.2886     8.0637     7.0056     6.2097     8.4949     5.6253 
   H  47    6.9037     7.6941     6.7900     5.9956     8.1449     5.1931 
   H  48    6.7137     7.5093     6.7112     5.9250     7.9705     4.9862 
   H  49    6.4878     7.2834     6.6743     5.9138     7.7580     4.7610 
   H  50    5.6303     6.4269     5.7977     5.0389     6.8989     3.8998 
   H  51    4.8734     5.6357     4.5584     3.7616     6.0567     3.2746 
   H  52    5.4049     6.1307     4.8738     4.0942     6.5198     3.9242 
   H  53    6.0929     6.8444     5.6751     4.8852     7.2538     4.5140 
   H  54    3.1205     3.1205     1.7102     2.0749     3.0937     3.7574 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6889     0.0000 
   H  33    2.2064     0.7970     0.0000 
   H  34    3.6870     4.5178     5.3074     0.0000 
   H  35    2.1356     2.0354     1.6621     5.8081     0.0000 
   H  36    3.2509     4.7511     5.4094     2.2904     5.2167     0.0000 
   H  37    3.0731     4.7088     5.2795     3.0923     4.8236     0.8769 
   H  38    3.9485     5.5849     6.1547     3.4950     5.6459     1.2400 
   H  39    5.5961     7.0980     7.7626     3.6785     7.4916     2.3532 
   H  40    5.9094     7.2980     8.0079     3.4197     7.9089     2.6923 
   H  41    5.1278     6.4625     7.1861     2.5617     7.1737     2.0000 
   H  42    4.4853     6.1220     6.6913     3.8211     6.1573     1.6640 
   H  43    5.3613     6.9983     7.5670     4.4422     7.0000     2.4531 
   H  44    5.4652     7.0269     7.6582     3.9264     7.2765     2.2911 
   H  45    5.6547     4.4542     3.6649     8.9715     3.8211     8.8984 
   H  46    6.3862     5.2762     4.4811     9.7854     4.4422     9.6082 
   H  47    5.9787     5.0645     4.2724     9.5084     3.9264     9.1416 
   H  48    5.7808     5.0068     4.2301     9.3752     3.6785     8.8864 
   H  49    5.5553     5.0359     4.3067     9.2214     3.4198     8.5265 
   H  50    4.6960     4.1667     3.4494     8.3526     2.5617     7.7178 
   H  51    3.9966     2.8268     2.0303     7.3323     2.2904     7.2449 
   H  52    4.5837     3.1905     2.4391     7.6880     3.0923     7.8254 
   H  53    5.2286     3.9621     3.1808     8.4789     3.4950     8.4789 
   H  54    3.3700     2.7467     3.4184     3.2380     4.7432     4.7754 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8769     0.0000 
   H  39    2.6924     2.0000     0.0000 
   H  40    3.2401     2.6924     0.8769     0.0000 
   H  41    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  42    1.4143     0.5374     1.6639     2.4531     2.2910     0.0000 
   H  43    2.2911     1.4142     1.4142     2.2911     2.4531     0.8768 
   H  44    2.4532     1.6640     0.5373     1.4142     1.6639     1.2400 
   H  45    8.6023     9.4443    11.2276    11.5638    10.7725     9.9633 
   H  46    9.2630    10.0880    11.9172    12.2887    11.5139    10.5977 
   H  47    8.7342     9.5351    11.4133    11.8332    11.0867    10.0323 
   H  48    8.4388     9.2211    11.1273    11.5781    10.8515     9.7086 
   H  49    8.0111     8.7557    10.7025    11.2047    10.5158     9.2235 
   H  50    7.2369     8.0055     9.9288    10.4044     9.6983     8.4869 
   H  51    6.9774     7.8299     9.5813     9.9037     9.1094     8.3549 
   H  52    7.6290     8.4945    10.1763    10.4437     9.6248     9.0261 
   H  53    8.2174     9.0691    10.8184    11.1303    10.3286     9.5934 
   H  54    5.2126     5.9584     6.7746     6.6338     5.7617     6.4318 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8769     0.0000 
   H  45   10.8139    11.0510     0.0000 
   H  46   11.4347    11.7162     0.8769     0.0000 
   H  47   10.8516    11.1822     1.2400     0.8768     0.0000 
   H  48   10.5143    10.8769     1.6640     1.4142     0.5374     0.0000 
   H  49   10.0018    10.4192     2.4531     2.2910     1.4142     0.8768 
   H  50    9.2856     9.6651     2.2911     2.4531     1.6640     1.2400 
   H  51    9.2144     9.4186     1.6639     2.4531     2.2910     2.3532 
   H  52    9.8946    10.0468     1.4142     2.2910     2.4531     2.6924 
   H  53   10.4516    10.6585     0.5373     1.4142     1.6639     2.0000 
   H  54    7.2235     6.9146     6.7062     7.5792     7.5527     7.5867 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8769     0.0000 
   H  51    2.6924     2.0000     0.0000 
   H  52    3.2401     2.6924     0.8769     0.0000 
   H  53    2.6923     2.3532     1.2400     0.8769     0.0000 
   H  54    7.7226     6.8678     5.2630     5.3009     6.1717     0.0000 




ATOMIC CHARGES
   O   1   -0.4446593642
   O   2   -0.4446714338
   O   3   -0.4793262868
   O   4   -0.2489128482
   O   5   -0.2264479241
   O   6   -0.2264673970
   N   7   -0.2679032232
   N   8   -0.2811079935
   C   9   -0.0239539634
   C  10   -0.0494463707
   C  11    0.1230593557
   C  12   -0.0372132884
   C  13    0.0147189124
   C  14    0.1067838305
   C  15    0.1067836304
   C  16    0.3253548156
   C  17    0.4014196699
   C  18   -0.0253133903
   C  19   -0.0253133903
   C  20   -0.0253133903
   C  21   -0.0253133911
   C  22   -0.0253133911
   C  23   -0.0253133911
   C  24    0.4007690077
   H  25    0.0288426915
   H  26    0.0288426915
   H  27    0.0266466567
   H  28    0.0266466567
   H  29    0.0615185975
   H  30    0.0280297161
   H  31    0.0280297161
   H  32    0.0462915112
   H  33    0.0462915112
   H  34    0.1528459563
   H  35    0.1519933534
   H  36    0.0267782874
   H  37    0.0267782874
   H  38    0.0267782874
   H  39    0.0267782874
   H  40    0.0267782874
   H  41    0.0267782874
   H  42    0.0267782874
   H  43    0.0267782874
   H  44    0.0267782874
   H  45    0.0267782874
   H  46    0.0267782874
   H  47    0.0267782874
   H  48    0.0267782874
   H  49    0.0267782874
   H  50    0.0267782874
   H  51    0.0267782874
   H  52    0.0267782874
   H  53    0.0267782874
   H  54    0.2951129843


BOND ANGLES
  14    1   17   C3   O3   C2    119.999
  15    2   24   C3   O3   C2    120.001
  16    3   54   C2   O3   HO    120.002
  11    7   17   C3  Nam   C2    120.001
  11    7   34   C3  Nam   HC    119.998
  17    7   34   C2  Nam   HC    120.001
  13    8   24   C3  Nam   C2    119.998
  13    8   35   C3  Nam   HC    120.002
  24    8   35   C2  Nam   HC    120.000
  10    9   11   C3   C3   C3    120.001
  10    9   25   C3   C3   HC     80.004
  10    9   26   C3   C3   HC    160.002
  11    9   25   C3   C3   HC    159.996
  11    9   26   C3   C3   HC     79.997
  25    9   26   HC   C3   HC     79.999
   9   10   12   C3   C3   C3    120.001
   9   10   27   C3   C3   HC     80.004
   9   10   28   C3   C3   HC    159.993
  12   10   27   C3   C3   HC    159.996
  12   10   28   C3   C3   HC     80.006
  27   10   28   HC   C3   HC     79.990
   7   11    9  Nam   C3   C3    119.998
   7   11   16  Nam   C3   C2    120.001
   7   11   29  Nam   C3   HC     59.999
   9   11   16   C3   C3   C2    120.001
   9   11   29   C3   C3   HC     59.999
  16   11   29   C2   C3   HC    179.974
  10   12   13   C3   C3   C3    120.001
  10   12   30   C3   C3   HC    159.996
  10   12   31   C3   C3   HC     79.997
  13   12   30   C3   C3   HC     80.004
  13   12   31   C3   C3   HC    160.002
  30   12   31   HC   C3   HC     79.999
   8   13   12  Nam   C3   C3    120.001
   8   13   32  Nam   C3   HC    159.996
   8   13   33  Nam   C3   HC     80.006
  12   13   32   C3   C3   HC     80.004
  12   13   33   C3   C3   HC    159.993
  32   13   33   HC   C3   HC     79.990
   1   14   18   O3   C3   C3    179.974
   1   14   19   O3   C3   C3     90.000
   1   14   20   O3   C3   C3     90.000
  18   14   19   C3   C3   C3     89.997
  18   14   20   C3   C3   C3     90.003
  19   14   20   C3   C3   C3    179.974
   2   15   21   O3   C3   C3    179.974
   2   15   22   O3   C3   C3     90.000
   2   15   23   O3   C3   C3     90.000
  21   15   22   C3   C3   C3     90.000
  21   15   23   C3   C3   C3     90.000
  22   15   23   C3   C3   C3    179.974
   3   16    4   O3   C2   O2    120.001
   3   16   11   O3   C2   C3    119.999
   4   16   11   O2   C2   C3    120.001
   1   17    5   O3   C2   O2    120.001
   1   17    7   O3   C2  Nam    119.999
   5   17    7   O2   C2  Nam    120.001
  14   18   42   C3   C3   HC     89.996
  14   18   43   C3   C3   HC    179.974
  14   18   44   C3   C3   HC     89.999
  42   18   43   HC   C3   HC     90.000
  42   18   44   HC   C3   HC    179.974
  43   18   44   HC   C3   HC     90.005
  14   19   39   C3   C3   HC     90.004
  14   19   40   C3   C3   HC    179.974
  14   19   41   C3   C3   HC     90.001
  39   19   40   HC   C3   HC     90.000
  39   19   41   HC   C3   HC    179.974
  40   19   41   HC   C3   HC     89.995
  14   20   36   C3   C3   HC     89.999
  14   20   37   C3   C3   HC    179.974
  14   20   38   C3   C3   HC     89.996
  36   20   37   HC   C3   HC     90.005
  36   20   38   HC   C3   HC    179.974
  37   20   38   HC   C3   HC     90.000
  15   21   45   C3   C3   HC     89.996
  15   21   46   C3   C3   HC    179.974
  15   21   47   C3   C3   HC     89.999
  45   21   46   HC   C3   HC     90.005
  45   21   47   HC   C3   HC    179.974
  46   21   47   HC   C3   HC     90.000
  15   22   48   C3   C3   HC     90.001
  15   22   49   C3   C3   HC    179.974
  15   22   50   C3   C3   HC     90.004
  48   22   49   HC   C3   HC     89.995
  48   22   50   HC   C3   HC    179.974
  49   22   50   HC   C3   HC     90.000
  15   23   51   C3   C3   HC     89.996
  15   23   52   C3   C3   HC    179.974
  15   23   53   C3   C3   HC     89.999
  51   23   52   HC   C3   HC     90.000
  51   23   53   HC   C3   HC    179.974
  52   23   53   HC   C3   HC     90.005
   2   24    6   O3   C2   O2    120.001
   2   24    8   O3   C2  Nam    119.998
   6   24    8   O2   C2  Nam    120.001


TORSION ANGLES
  17    1   14   18    179.974
  17    1   14   19    179.974
  17    1   14   20      0.026
  14    1   17    5      0.026
  14    1   17    7    179.974
  24    2   15   21    180.000
  24    2   15   22    179.974
  24    2   15   23      0.026
  15    2   24    6      0.026
  15    2   24    8    179.974
  54    3   16    4      0.026
  54    3   16   11    179.974
  17    7   11    9      0.026
  17    7   11   16    179.974
  17    7   11   29      0.026
  34    7   11    9    179.974
  34    7   11   16      0.026
  34    7   11   29    179.974
  11    7   17    1    179.974
  11    7   17    5      0.026
  34    7   17    1      0.026
  34    7   17    5    179.974
  24    8   13   12    179.974
  24    8   13   32      0.026
  24    8   13   33      0.026
  35    8   13   12      0.026
  35    8   13   32    179.974
  35    8   13   33    179.974
  13    8   24    2    179.974
  13    8   24    6      0.026
  35    8   24    2      0.026
  35    8   24    6    179.974
  11    9   10   12    179.974
  11    9   10   27      0.026
  11    9   10   28      0.026
  25    9   10   12      0.026
  25    9   10   27    179.974
  25    9   10   28    179.974
  26    9   10   12      0.026
  26    9   10   27    179.974
  26    9   10   28    179.974
  10    9   11    7    179.974
  10    9   11   16      0.026
  10    9   11   29    179.974
  25    9   11    7      0.026
  25    9   11   16    179.974
  25    9   11   29      0.026
  26    9   11    7      0.026
  26    9   11   16    179.974
  26    9   11   29      0.026
   9   10   12   13    179.974
   9   10   12   30      0.026
   9   10   12   31      0.026
  27   10   12   13      0.026
  27   10   12   30    179.974
  27   10   12   31    179.974
  28   10   12   13      0.026
  28   10   12   30    179.974
  28   10   12   31    179.974
   7   11   16    3    179.974
   7   11   16    4      0.026
   9   11   16    3      0.026
   9   11   16    4    179.974
  29   11   16    3    179.974
  29   11   16    4      0.026
  10   12   13    8    179.974
  10   12   13   32      0.026
  10   12   13   33      0.026
  30   12   13    8      0.026
  30   12   13   32    179.974
  30   12   13   33    179.974
  31   12   13    8      0.026
  31   12   13   32    179.974
  31   12   13   33    179.974
   1   14   18   42    179.974
   1   14   18   43    179.974
   1   14   18   44      0.026
  19   14   18   42    179.974
  19   14   18   43    179.974
  19   14   18   44      0.026
  20   14   18   42      0.026
  20   14   18   43      0.026
  20   14   18   44    179.974
   1   14   19   39    179.974
   1   14   19   40      0.026
   1   14   19   41      0.026
  18   14   19   39      0.026
  18   14   19   40    179.974
  18   14   19   41    179.974
  20   14   19   39    179.974
  20   14   19   40      0.026
  20   14   19   41      0.026
   1   14   20   36      0.026
   1   14   20   37    179.974
   1   14   20   38    179.974
  18   14   20   36    179.974
  18   14   20   37      0.026
  18   14   20   38      0.026
  19   14   20   36      0.026
  19   14   20   37    179.974
  19   14   20   38    179.974
   2   15   21   45    180.000
   2   15   21   46    180.000
   2   15   21   47    180.000
  22   15   21   45    179.974
  22   15   21   46      0.026
  22   15   21   47      0.026
  23   15   21   45      0.026
  23   15   21   46    179.974
  23   15   21   47    179.974
   2   15   22   48    179.974
   2   15   22   49    179.974
   2   15   22   50      0.026
  21   15   22   48      0.026
  21   15   22   49      0.026
  21   15   22   50    179.974
  23   15   22   48    179.974
  23   15   22   49    179.974
  23   15   22   50      0.026
   2   15   23   51      0.026
   2   15   23   52      0.026
   2   15   23   53    179.974
  21   15   23   51    179.974
  21   15   23   52    179.974
  21   15   23   53      0.026
  22   15   23   51      0.026
  22   15   23   52      0.026
  22   15   23   53    179.974


CHIRAL ATOMS
  22   15   23   53    179.974