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benzyl (2S,3R)-2-amino-3-hydroxy-butanoate; oxalic acid
benzyl (2S,3R)-2-amino-3-hydroxy-butanoate; oxalic acid ID: AN-35603
CAS:86088-59-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)[C@@H](N)[C@H](O)C)Cc1ccccc1.O(C(=O)[C@@H](N)[C@H](O)C)Cc1ccccc1.OC(=O)C(=O)O	45072172
FORMULA: C24H32N2O10
MASS: 508.5183
EXACT MASS: 508.2056952
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.9143     0.0000 
   O   3    8.3039     3.4641     0.0000 
   O   4    3.4641     7.1176     6.9143     0.0000 
   O   5    1.7320     8.2995     9.1667     2.9999     0.0000 
   O   6    5.7213     1.7321     3.0000     5.4392     6.9142     0.0000 
   O   7    8.9730     6.7462     3.6458     6.2568     9.1640     5.5590 
   O   8    7.1528     7.2375     5.1149     3.9743     6.9733     5.6367 
   O   9    6.9734     5.6367     3.3988     4.3886     7.2175     4.1427 
   O  10    9.1133     8.1315     5.2822     5.9736     8.9730     6.7463 
   N  11    2.0000     5.8017     6.5428     2.0000     2.6457     4.3111 
   N  12    8.3639     2.0000     2.0000     7.7979     9.5409     2.6458 
   C  13    1.7320     6.7996     7.4419     1.7320     1.7320     5.3065 
   C  14    7.4419     1.7320     1.7320     6.7996     8.5706     1.7321 
   C  15    7.4082     2.6457     1.0000     6.3035     8.3639     2.0000 
   C  16    2.6457     7.3982     7.6080     1.0000     2.0000     5.8017 
   C  17    6.5809     3.0000     1.7320     5.3066     7.4419     1.7321 
   C  18    3.0000     8.3850     8.5706     1.7320     1.7320     6.7995 
   C  19    6.6564     1.0000     2.6457     6.4156     7.8982     1.0001 
   C  20    1.0000     7.3012     8.2738     2.6457     1.0000     5.9357 
   C  21    6.3034     1.0001     4.3589     6.9703     7.7979     2.0000 
   C  22    1.0000     7.6080     9.2211     4.3589     2.0000     6.5427 
   C  23    1.7320     7.4419     9.4090     5.1961     3.0000     6.5808 
   C  24    6.7995     1.7321     5.1962     7.8157     8.3849     3.0000 
   C  25    2.6458     8.2739    10.3733     6.0828     3.6056     7.5088 
   C  26    6.4155     2.6458     6.0828     7.8747     8.0767     3.6055 
   C  27    2.0000     6.5428     8.7152     5.2915     3.6055     5.8080 
   C  28    7.7979     2.0000     5.2915     8.6983     9.3745     3.6056 
   C  29    7.1175     3.4641     6.9282     8.8041     8.8166     4.5826 
   C  30    3.4641     8.3040    10.6820     6.9282     4.5826     7.7383 
   C  31    8.3850     3.0000     6.2450     9.5478    10.0191     4.5826 
   C  32    3.0000     6.5809     9.0805     6.2450     4.5826     6.1019 
   C  33    3.6055     7.5088    10.0762     7.0000     5.0000     7.0927 
   C  34    8.0767     3.6056     7.0000     9.5961     9.7625     5.0000 
   C  35    7.5079     6.6341     4.2180     4.5826     7.5387     5.1383 
   C  36    8.5036     7.1332     4.3199     5.5627     8.5309     5.7682 
   H  37    2.2901     6.5461     6.9483     1.2346     2.2901     4.9777 
   H  38    7.5297     1.2346     2.2901     7.1602     8.7538     1.8397 
   H  39    3.2380     7.8108     7.7741     0.8743     2.3715     6.1704 
   H  40    7.4549     3.2380     0.8743     6.0588     8.2940     2.3716 
   H  41    6.9679     3.5505     1.5200     5.3952     7.7169     2.3521 
   H  42    6.0939     3.3533     2.2901     4.6891     6.8811     1.8397 
   H  43    6.2316     2.4825     2.1114     5.2897     7.2098     1.1121 
   H  44    3.5505     8.5015     8.4338     1.5200     2.3520     6.8649 
   H  45    3.3533     8.9983     9.1715     2.2901     1.8397     7.4185 
   H  46    2.4825     8.3131     8.7493     2.1114     1.1121     6.7902 
   H  47    2.6200     5.5586     6.0271     1.7733     3.1408     3.9779 
   H  48    1.7732     5.4786     6.5485     2.6200     2.8291     4.0987 
   H  49    8.8569     2.6199     1.7732     8.0980     9.9759     3.1408 
   H  50    8.4788     1.7732     2.6200     8.1524     9.7377     2.8292 
   H  51    5.8744     1.0813     4.0507     6.3718     7.3121     1.4332 
   H  52    5.8124     1.5968     4.8281     6.7378     7.3569     2.1943 
   H  53    1.0813     7.9653     9.3719     4.0507     1.4332     6.8012 
   H  54    1.5968     8.1811     9.8407     4.8281     2.1944     7.1499 
   H  55    4.0130     7.5865     7.1402     0.6200     3.3532     5.8839 
   H  56    8.3827     4.0130     0.6200     6.7381     9.1369     3.3533 
   H  57    2.8292     8.8248    10.8178     6.1647     3.4849     7.9963 
   H  58    5.8093     2.8292     6.1647     7.3892     7.4808     3.4849 
   H  59    1.7732     6.0272     8.1089     4.8399     3.4849     5.2203 
   H  60    8.0980     1.7732     4.8399     8.7584     9.6256     3.4849 
   H  61    4.0130     8.8706    11.2940     7.4716     5.0104     8.3434 
   H  62    7.0098     4.0130     7.4716     8.9280     8.7299     5.0104 
   H  63    3.3533     6.0940     8.7341     6.4222     5.0104     5.7378 
   H  64    8.9982     3.3533     6.4222    10.0906    10.6255     5.0104 
   H  65    4.2100     7.6365    10.3529     7.5792     5.6200     7.3553 
   H  66    8.5292     4.2101     7.5792    10.1646    10.2314     5.6200 
   H  67    9.5929     7.1691     3.9314     6.8511     9.7718     6.0651 
   H  68    6.5500     7.0532     5.2198     3.3548     6.3534     5.3979 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.6458     0.0000 
   O   9    2.0000     1.7321     0.0000 
   O  10    1.7320     2.0000     2.6457     0.0000 
   N  11    6.9734     5.2226     4.9739     7.1529     0.0000 
   N  12    5.6367     6.8295     5.1021     7.2375     6.9143     0.0000 
   C  13    7.5387     5.5208     5.5627     7.5079     1.0000     7.8982 
   C  14    5.1383     6.0226     4.3199     6.6341     5.9358     1.0000 
   C  15    4.1427     5.1022     3.3796     5.6367     5.7214     1.7320 
   C  16    7.2175     4.9738     5.3107     6.9734     1.7320     8.2995 
   C  17    3.8460     4.3200     2.6555     5.1383     4.8125     2.6457 
   C  18    7.9558     5.5626     6.1162     7.5387     2.6457     9.2981 
   C  19    5.7682     6.2564     4.6402     7.1332     5.3066     1.7320 
   C  20    8.5309     6.5133     6.5489     8.5036     1.7320     8.5706 
   C  21    7.4419     7.6323     6.1353     8.7173     5.4392     3.0000 
   C  22    9.9729     8.1306     7.9732    10.0993     2.9999     9.1667 
   C  23   10.4976     8.8231     8.5036    10.7580     3.6055     9.1394 
   C  24    8.4037     8.6309     7.1332     9.7073     6.1713     3.6056 
   C  25   11.4954     9.7873     9.5004    11.7337     4.5826    10.0302 
   C  26    9.1374     9.1303     7.7299    10.3490     6.0837     4.5826 
   C  27   10.0993     8.6396     8.1307    10.5134     3.4641     8.3039 
   C  28    8.7173     9.2121     7.6323    10.1293     7.1176     3.4641 
   C  29   10.0862    10.1293     8.7173    11.3288     6.9650     5.2915 
   C  30   12.0783    10.5134    10.0994    12.4266     5.2915    10.1540 
   C  31    9.7073    10.2030     8.6309    11.1284     7.8842     4.3589 
   C  32   10.7580     9.4543     8.8231    11.2815     4.3589     8.4531 
   C  33   11.7337    10.3599     9.7873    12.2154     5.1961     9.4090 
   C  34   10.3490    10.6288     9.1303    11.6924     7.8157     5.1962 
   C  35    1.7320     1.0001     1.0000     1.7320     5.5209     6.0226 
   C  36    1.0000     1.7321     1.7320     1.0000     6.5134     6.2563 
   H  37    6.9246     4.9069     4.9540     6.8910     0.8743     7.5179 
   H  38    5.7563     6.6049     4.9148     7.2529     6.1472     0.8743 
   H  39    7.0822     4.7101     5.2450     6.6958     2.2901     8.5974 
   H  40    3.5267     4.5484     2.8173     5.0187     5.6735     2.2901 
   H  41    3.2378     3.9278     2.2116     4.5848     5.1240     2.9083 
   H  42    3.7851     3.8855     2.3123     4.9068     4.2694     3.2380 
   H  43    4.4574     4.7608     3.1593     5.7055     4.5643     2.5121 
   H  44    7.5730     5.1060     5.7974     7.0578     2.9083     9.2885 
   H  45    8.4408     5.9829     6.6423     7.9324     3.2380     9.9175 
   H  46    8.3672     6.0484     6.4788     8.0387     2.5121     9.3490 
   H  47    6.3534     4.6362     4.3541     6.5500     0.6201     6.5242 
   H  48    7.2932     5.6972     5.2975     7.5886     0.6200     6.7381 
   H  49    5.3979     6.8181     5.0869     7.0531     7.3361     0.6200 
   H  50    6.2550     7.3902     5.6696     7.8482     7.1402     0.6200 
   H  51    6.9562     7.0409     5.5749     8.1782     4.8918     2.9561 
   H  52    7.7423     7.7297     6.3145     8.9342     5.0958     3.5888 
   H  53    9.8925     7.9261     7.8996     9.9137     2.9561     9.4426 
   H  54   10.5603     8.6662     8.5617    10.6453     3.5888     9.7677 
   H  55    6.1509     3.7230     4.3801     5.7017     2.6200     8.1524 
   H  56    3.0311     4.6301     2.9474     4.6837     6.5485     2.6200 
   H  57   11.7837     9.9701     9.7840    11.9386     4.8212    10.5482 
   H  58    9.0436     8.8632     7.5370    10.1753     5.5534     4.8212 
   H  59    9.4876     8.0711     7.5238     9.9273     2.9435     7.7456 
   H  60    8.3449     8.9993     7.3741     9.8106     7.2767     2.9435 
   H  61   12.6931    11.1032    10.7120    13.0250     5.8808    10.7384 
   H  62   10.5516    10.4750     9.1168    11.7450     7.0335     5.8808 
   H  63   10.5959     9.4351     8.6963    11.2103     4.4726     8.0028 
   H  64    9.9592    10.5904     8.9825    11.4305     8.4605     4.4726 
   H  65   12.1582    10.8669    10.2321    12.6972     5.7414     9.5762 
   H  66   10.9561    11.2483     9.7496    12.3087     8.3570     5.7415 
   H  67    0.6200     3.1408     2.6199     1.8396     7.5932     5.9309 
   H  68    3.1408     0.6200     1.8397     2.6200     4.6362     6.8181 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.9143     0.0000 
   C  15    6.6564     1.0000     0.0000 
   C  16    1.0000     7.3012     6.9143     0.0000 
   C  17    5.7214     1.7320     1.0000     5.9358     0.0000 
   C  18    1.7320     8.2995     7.8982     1.0000     6.9143     0.0000 
   C  19    6.3035     1.0000     1.7320     6.7996     2.0000     7.7979 
   C  20    1.0000     7.6080     7.4419     1.7320     6.5428     2.0000 
   C  21    6.4155     2.6458     3.4641     7.1175     3.6056     8.0767 
   C  22    2.6457     8.2738     8.3039     3.4641     7.5088     3.6055 
   C  23    3.4641     8.3039     8.4531     4.3589     7.7383     4.5826 
   C  24    7.1175     3.4641     4.3589     7.8841     4.5826     8.8166 
   C  25    4.3589     9.2212     9.4091     5.1962     8.7153     5.2915 
   C  26    6.9703     4.3589     5.1962     7.8157     5.2915     8.6982 
   C  27    3.6055     7.5088     7.7383     4.5826     7.0928     5.0000 
   C  28    8.0768     3.6055     4.5826     8.8167     5.0000     9.7626 
   C  29    7.8157     5.1962     6.0828     8.6940     6.2450     9.5477 
   C  30    5.1962     9.4091     9.6969     6.0828     9.0806     6.2450 
   C  31    8.8167     4.5826     5.5678     9.6039     6.0000    10.5265 
   C  32    4.5826     7.7383     8.0859     5.5678     7.5371     6.0000 
   C  33    5.2915     8.7152     9.0805     6.2450     8.5371     6.5574 
   C  34    8.6982     5.2915     6.2450     9.5477     6.5574    10.4275 
   C  35    5.9736     5.2822     4.3199     5.5627     3.6458     6.2568 
   C  36    6.9734     5.6367     4.6402     6.5489     4.1427     7.2175 
   H  37    0.6201     6.5242     6.2005     0.8743     5.2433     1.8397 
   H  38    7.1402     0.6200     1.6200     7.5975     2.2901     8.5974 
   H  39    1.6200     7.5975     7.1402     0.6200     6.1472     0.8743 
   H  40    6.5683     1.6200     0.6200     6.7381     0.8743     7.7043 
   H  41    5.9858     2.1114     1.1766     6.1038     0.6200     7.0590 
   H  42    5.1538     2.2901     1.6200     5.3331     0.6201     6.3068 
   H  43    5.5143     1.5200     1.1766     5.8293     0.6200     6.8231 
   H  44    2.1114     8.2887     7.8185     1.1766     6.8231     0.6200 
   H  45    2.2901     8.9187     8.5102     1.6200     7.5239     0.6201 
   H  46    1.5200     8.3564     8.0252     1.1766     7.0590     0.6200 
   H  47    1.4158     5.5328     5.2433     1.8397     4.3056     2.8292 
   H  48    1.4158     5.7835     5.6735     2.2901     4.8202     3.1407 
   H  49    8.3073     1.4157     1.8396     8.6540     2.8291     9.6481 
   H  50    8.1349     1.4158     2.2901     8.5974     3.1407     9.5974 
   H  51    5.8782     2.4059     3.1022     6.5489     3.1102     7.5175 
   H  52    6.0490     3.1512     3.8917     6.8049     3.8982     7.7415 
   H  53    2.4059     8.5229     8.4838     3.1022     7.6453     3.1102 
   H  54    3.1512     8.8817     8.9219     3.8917     8.1288     3.8982 
   H  55    2.2901     7.1602     6.5976     1.4158     5.5977     1.8396 
   H  56    7.4051     2.2901     1.4158     7.4897     1.8396     8.4291 
   H  57    4.4726     9.7186     9.8656     5.2330     9.1388     5.2100 
   H  58    6.4167     4.4726     5.2330     7.2838     5.2100     8.1479 
   H  59    3.2069     6.9311     7.1359     4.2029     6.4782     4.7206 
   H  60    8.2549     3.2069     4.2029     8.9456     4.7206     9.9105 
   H  61    5.7415    10.0060    10.3073     6.6018     9.6978     6.7056 
   H  62    7.8373     5.7415     6.6018     8.7489     6.7056     9.5655 
   H  63    4.8212     7.3288     7.7350     5.8193     7.2455     6.3328 
   H  64    9.4018     4.8212     5.8193    10.1742     6.3328    11.1053 
   H  65    5.8808     8.9303     9.3536     6.8428     8.8621     7.1725 
   H  66    9.2214     5.8809     6.8428    10.0883     7.1725    10.9530 
   H  67    8.1536     5.5159     4.5349     7.8180     4.3377     8.5408 
   H  68    4.9070     5.9579     5.0869     4.3541     4.2293     4.9540 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.9143     0.0000 
   C  21    1.7321     6.7995     0.0000 
   C  22    7.4419     1.7320     6.9142     0.0000 
   C  23    7.4082     2.6457     6.6563     1.0000     0.0000 
   C  24    2.6458     7.3982     1.0000     7.3011     6.9142     0.0000 
   C  25    8.3040     3.4641     7.4419     1.7321     1.0001     7.6080 
   C  26    3.4641     7.1175     1.7320     6.7995     6.3034     1.0000 
   C  27    6.5809     3.0000     5.7213     1.7320     1.0000     5.9357 
   C  28    3.0000     8.3850     1.7321     8.2995     7.8982     1.0001 
   C  29    4.3589     7.8841     2.6457     7.3982     6.7995     1.7320 
   C  30    8.4532     4.3589     7.4082     2.6458     1.7321     7.4419 
   C  31    4.0000     9.0448     2.6458     8.7967     8.2995     1.7321 
   C  32    6.7682     4.0000     5.6774     2.6457     1.7320     5.7213 
   C  33    7.7383     4.5826     6.5808     3.0000     2.0000     6.5427 
   C  34    4.5826     8.8166     3.0000     8.3849     7.7979     2.0000 
   C  35    5.6367     6.9734     7.1332     8.5036     9.1133     8.1315 
   C  36    6.1353     7.9732     7.7299     9.5003    10.0993     8.7173 
   H  37    5.9776     1.6200     6.2464     3.2380     4.0130     7.0098 
   H  38    0.8743     7.7741     2.2146     8.3156     8.2710     2.9436 
   H  39    7.1602     2.2901     7.5864     4.0130     4.9340     8.3841 
   H  40    2.2901     7.4051     4.0131     8.3827     8.6029     4.9340 
   H  41    2.5558     6.8540     4.2047     7.9183     8.2020     5.1724 
   H  42    2.3716     6.0013     3.8242     7.0420     7.3287     4.8212 
   H  43    1.4956     6.2775     3.0148     7.1298     7.2979     4.0019 
   H  44    7.8551     2.5558     8.2629     4.2047     5.1724     9.0470 
   H  45    8.4172     2.3716     8.6761     3.8242     4.8212     9.4018 
   H  46    7.7899     1.4956     7.9347     3.0148     4.0019     8.6247 
   H  47    4.9777     2.2901     5.2975     3.6200     4.2100     6.0978 
   H  48    5.0749     1.8396     5.0319     2.7430     3.2069     5.7079 
   H  49    2.2900     9.0180     3.6200     9.6829     9.6891     4.2100 
   H  50    1.8396     8.7538     2.7431     9.2381     9.1435     3.2069 
   H  51    1.4156     6.3121     0.6200     6.5420     6.3610     1.5967 
   H  52    2.1829     6.3639     0.6199     6.3791     6.0809     1.0812 
   H  53    7.7318     1.4156     7.3203     0.6200     1.5967     7.7622 
   H  54    8.0403     2.1829     7.4626     0.6200     1.0812     7.8087 
   H  55    6.8421     3.1407     7.4900     4.8707     5.7414     8.3570 
   H  56    3.1407     8.2783     4.8708     9.3254     9.5762     5.7415 
   H  57    8.8180     3.5192     8.0113     1.8397     1.4158     8.2037 
   H  58    3.5192     6.5290     1.8396     6.1808     5.6852     1.4157 
   H  59    6.0172     2.7431     5.2433     1.8396     1.4157     5.5328 
   H  60    2.7431     8.6289     1.8397     8.6540     8.3073     1.4158 
   H  61    9.0447     4.8708     7.9606     3.1408     2.2901     7.9531 
   H  62    4.8708     7.8267     3.1407     7.2091     6.5461     2.2900 
   H  63    6.3448     4.3433     5.1654     3.1407     2.2900     5.1538 
   H  64    4.3433     9.6482     3.1408     9.4160     8.9186     2.2901 
   H  65    7.9408     5.1927     6.6799     3.6200     2.6200     6.5484 
   H  66    5.1927     9.2999     3.6200     8.7864     8.1524     2.6200 
   H  67    6.2077     9.1468     7.9061    10.5928    11.1161     8.8524 
   H  68    6.0932     5.8977     7.3741     7.5237     8.2296     8.3664 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.9143     0.0000 
   C  27    1.7321     5.3065     0.0000 
   C  28    8.5707     1.7321     6.9143     0.0000 
   C  29    7.3012     1.0000     5.8017     2.0000     0.0000 
   C  30    1.0000     6.6564     2.0000     8.3640     6.9143     0.0000 
   C  31    8.8858     2.0000     7.3012     1.0000     1.7321     8.5707 
   C  32    2.0000     4.9658     1.0000     6.6564     5.3065     1.7321 
   C  33    1.7321     5.7213     1.7320     7.4419     5.9357     1.0001 
   C  34    8.2995     1.7320     6.7995     1.7321     1.0000     7.8982 
   C  35   10.0994     8.7173     8.8231     8.6309     9.7073    10.7581 
   C  36   11.0879     9.3735     9.7873     9.1303    10.3490    11.7337 
   H  37    4.9341     6.9501     4.0601     7.9430     7.8373     5.7415 
   H  38    9.1578     3.8787     7.4308     3.0074     4.6695     9.2804 
   H  39    5.7415     8.3570     5.1927     9.2999     9.2509     6.6486 
   H  40    9.5763     5.7415     7.9408     5.1927     6.6486     9.9220 
   H  41    9.1881     5.9015     7.5960     5.5456     6.8484     9.5914 
   H  42    8.3165     5.4428     6.7361     5.3371     6.4222     8.7341 
   H  43    8.2620     4.6842     6.6095     4.4739     5.6452     8.5841 
   H  44    5.9015     8.9916     5.5456     9.9711     9.8703     6.8484 
   H  45    5.4428     9.2574     5.3371    10.3542    10.0906     6.4222 
   H  46    4.6842     8.4403     4.4739     9.5896     9.2555     5.6452 
   H  47    5.1928     6.1114     4.0130     7.0098     7.0335     5.8809 
   H  48    4.2029     5.5575     2.9435     6.6734     6.4145     4.8399 
   H  49   10.5922     5.1927     8.8705     4.0130     5.8808    10.7384 
   H  50   10.0029     4.2029     8.2710     2.9435     4.8399    10.0657 
   H  51    7.1939     2.1829     5.4625     2.3451     3.1512     7.2400 
   H  52    6.8474     1.4155     5.1336     2.0295     2.4059     6.7950 
   H  53    2.1829     7.3070     2.3451     8.7622     7.9409     3.1512 
   H  54    1.4155     7.2620     2.0295     8.8034     7.8116     2.4059 
   H  55    6.6018     8.4490     5.8808     9.2214     9.3875     7.4716 
   H  56   10.5546     6.6018     8.9303     5.8808     7.4716    10.9151 
   H  57    0.6200     7.5238     2.2901     9.1715     7.9201     1.4158 
   H  58    6.3069     0.6200     4.6891     2.2901     1.4158     6.0743 
   H  59    2.2901     4.9777     0.6200     6.5243     5.5586     2.6200 
   H  60    9.0181     2.2901     7.3361     0.6200     2.6200     8.8570 
   H  61    1.4158     7.1371     2.6200     8.8570     7.3361     0.6200 
   H  62    6.9776     1.4158     5.5586     2.6200     0.6200     6.5243 
   H  63    2.6200     4.3713     1.4158     6.0743     4.6891     2.2901 
   H  64    9.4993     2.6200     7.9201     1.4158     2.2901     9.1715 
   H  65    2.2901     5.6734     2.2901     7.4051     5.7834     1.4158 
   H  66    8.5974     2.2901     7.1601     2.2901     1.4158     8.1349 
   H  67   12.1142     9.6164    10.7119     9.1168    10.5516    12.6931 
   H  68    9.1886     8.8106     8.0711     8.9993     9.8106     9.9273 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.9143     0.0000 
   C  33    7.6080     1.0000     0.0000 
   C  34    1.0001     6.3034     6.9142     0.0000 
   C  35    9.6297     9.5702    10.5134    10.1293     0.0000 
   C  36   10.1293    10.5134    11.4663    10.6992     1.0000     0.0000 
   H  37    8.7299     5.0104     5.7745     8.6820     5.3537     6.3534 
   H  38    3.9755     7.5813     8.5399     4.7100     5.8852     6.2550 
   H  39   10.1108     6.1810     6.8428    10.0883     5.3861     6.3509 
   H  40    6.1810     8.3544     9.3536     6.8428     3.7333     4.0234 
   H  41    6.5442     8.0791     9.0786     7.1345     3.1714     3.5852 
   H  42    6.3328     7.2454     8.2431     6.8179     3.3116     3.9315 
   H  43    5.4719     7.0080     8.0070     5.9890     4.1587     4.7158 
   H  44   10.7702     6.5442     7.1345    10.7236     5.8546     6.7931 
   H  45   11.1054     6.3328     6.8179    10.9834     6.7261     7.6684 
   H  46   10.3144     5.4719     5.9890    10.1606     6.6924     7.6685 
   H  47    7.8267     4.8708     5.7415     7.8373     4.9070     5.8977 
   H  48    7.4023     3.7979     4.6695     7.2870     5.9197     6.8998 
   H  49    4.8707     9.0446    10.0059     5.7415     5.9579     6.0932 
   H  50    3.7979     8.3468     9.2803     4.6695     6.6049     6.8640 
   H  51    3.2657     5.5230     6.4647     3.5889     6.5692     7.1978 
   H  52    2.8113     5.0634     5.9621     2.9560     7.3027     7.9601 
   H  53    9.2974     3.2657     3.5889     8.9209     8.3653     9.3652 
   H  54    9.2620     2.8113     2.9561     8.8059     9.0696    10.0681 
   H  55   10.0883     6.8428     7.5792    10.1646     4.4368     5.3861 
   H  56    6.8428     9.3536    10.3529     7.5792     3.6996     3.7333 
   H  57    9.4993     2.6200     2.2901     8.9186    10.3367    11.3319 
   H  58    2.6200     4.3713     5.1538     2.2900     8.5104     9.2150 
   H  59    6.9776     1.4158     2.2900     6.5461     8.2297     9.1886 
   H  60    1.4158     7.1371     7.9531     2.2901     8.3664     8.8106 
   H  61    9.0181     2.2901     1.4158     8.3073    11.3625    12.3406 
   H  62    2.2901     4.9777     5.5328     1.4157    10.0983    10.7743 
   H  63    6.3069     0.6200     1.4157     5.6852     9.4861    10.4072 
   H  64    0.6200     7.5238     8.2037     1.4158     9.9773    10.4305 
   H  65    7.4897     1.4158     0.6200     6.7380    10.9852    11.9264 
   H  66    1.4158     6.5975     7.1401     0.6200    10.7487    11.3148 
   H  67   10.0983    11.3624    12.3405    10.7743     2.2900     1.4157 
   H  68    9.9803     8.9029     9.7962    10.3555     1.4158     2.2901 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.7915     0.0000 
   H  39    1.4158     7.9313     0.0000 
   H  40    6.0742     2.2400     6.9143     0.0000 
   H  41    5.4701     2.7145     6.2566     0.6949     0.0000 
   H  42    4.6588     2.8059     5.5328     1.4158     0.8769     0.0000 
   H  43    5.0824     1.9721     6.0993     1.3470     1.2399     0.8768 
   H  44    2.0437     8.6257     0.6949     7.5787     6.9143     6.2067 
   H  45    2.4523     9.2175     1.4158     8.3074     7.6571     6.9143 
   H  46    1.8333     8.6139     1.3470     7.8768     7.2540     6.4651 
   H  47    1.0000     5.7923     2.2901     5.1538     4.5791     3.7404 
   H  48    1.4674     5.9358     2.8736     5.6931     5.1958     4.3228 
   H  49    7.8981     1.4673     8.9186     2.2900     2.9659     3.4457 
   H  50    7.7909     1.0000     8.9286     2.8736     3.4624     3.7058 
   H  51    5.6814     2.1013     7.0043     3.6063     3.7228     3.2724 
   H  52    5.9305     2.7751     7.3030     4.4027     4.5133     4.0288 
   H  53    3.0232     8.6056     3.6063     8.5186     8.0171     7.1463 
   H  54    3.7600     8.9133     4.4027     9.0027     8.5375     7.6613 
   H  55    1.8397     7.5546     1.0000     6.3035     5.6229     4.9777 
   H  56    6.8811     2.8736     7.6080     1.0000     1.4244     2.2901 
   H  57    5.0728     9.6783     5.7415    10.0060     9.5907     8.7152 
   H  58    6.4247     4.0538     7.8373     5.7415     5.8285     5.2915 
   H  59    3.6056     6.8746     4.8212     7.3288     6.9780     6.1171 
   H  60    8.0767     2.5910     9.4018     4.8212     5.2318     5.1140 
   H  61    6.3006     9.8656     7.1535    10.5375    10.2103     9.3536 
   H  62    7.9076     5.2330     9.3232     7.1535     7.3165     6.8428 
   H  63    5.1927     7.1359     6.4384     8.0392     7.8078     6.9967 
   H  64    9.2999     4.2029    10.6721     6.4384     6.8507     6.7065 
   H  65    6.3493     8.7152     7.4443     9.6588     9.4202     8.6016 
   H  66    9.2269     5.2915    10.6375     7.4443     7.7467     7.4373 
   H  67    7.5386     6.1273     7.6683     3.9315     3.7204     4.3284 
   H  68    4.2949     6.5166     4.0974     4.5735     3.9139     3.7333 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.7875     0.0000 
   H  45    7.4402     0.8769     0.0000 
   H  46    6.9143     1.2399     0.8768     0.0000 
   H  47    4.1081     2.9659     3.4458     2.8250     0.0000 
   H  48    4.4991     3.4624     3.7058     2.9170     1.0739     0.0000 
   H  49    2.8250     9.6042    10.2650     9.7313     6.9142     7.1970 
   H  50    2.9170     9.6227    10.2174     9.6121     6.7915     6.9143 
   H  51    2.5014     7.6851     8.1219     7.3982     4.7196     4.5151 
   H  52    3.2849     7.9666     8.3296     7.5606     5.0167     4.6441 
   H  53    7.3073     3.7228     3.2724     2.5014     3.5651     2.8258 
   H  54    7.7482     4.5133     4.0288     3.2849     4.2080     3.3572 
   H  55    5.6410     1.4244     2.2901     2.3470     2.3716     3.2400 
   H  56    2.3470     8.2497     9.0181     8.6494     6.0013     6.6125 
   H  57    8.7075     5.8285     5.2915     4.5919     5.4400     4.5048 
   H  58    4.5919     8.4604     8.6983     7.8719     5.6181     5.0099 
   H  59    6.0009     5.2318     5.1140     4.2386     3.4641     2.3902 
   H  60    4.2386    10.0831    10.5121     9.7743     7.1175     6.8709 
   H  61    9.1984     7.3165     6.8428     6.0964     6.4759     5.4428 
   H  62    6.0964     9.9211    10.0883     9.2378     7.1552     6.4591 
   H  63    6.6933     6.8507     6.7065     5.8349     4.9340     3.8787 
   H  64    5.8349    11.3366    11.6884    10.9044     8.3841     7.9894 
   H  65    8.3127     7.7467     7.4373     6.6065     6.2700     5.1961 
   H  66    6.6065    11.2648    11.5001    10.6680     8.4001     7.8157 
   H  67    4.9556     8.1445     9.0156     8.9624     6.9733     7.9123 
   H  68    4.6070     4.5096     5.3861     5.4330     4.0598     5.1277 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.0739     0.0000 
   H  51    3.5650     2.8258     0.0000 
   H  52    4.2079     3.3572     0.7971     0.0000 
   H  53    9.9378     9.5498     6.9143     6.8073     0.0000 
   H  54   10.2889     9.8280     7.1097     6.9143     0.7971     0.0000 
   H  55    8.4171     8.5373     6.8841     7.2832     4.5177     5.3074 
   H  56    2.3716     3.2400     4.5177     5.3074     9.4363     9.9452 
   H  57   11.1013    10.5405     7.7436     7.4228     2.1355     1.3414 
   H  58    5.4399     4.5048     2.1355     1.3414     6.6912     6.6420 
   H  59    8.3039     7.7352     4.9461     4.6728     2.3980     2.2859 
   H  60    3.4641     2.3902     2.3980     2.2859     9.0914     9.1778 
   H  61   11.3266    10.6369     7.8129     7.3443     3.5955     2.8161 
   H  62    6.4759     5.4428     3.5955     2.8161     7.7737     7.5853 
   H  63    8.6029     7.8660     5.0539     4.5471     3.7574     3.3700 
   H  64    4.9340     3.8787     3.7574     3.3700     9.9152     9.8820 
   H  65   10.1822     9.4090     6.6204     6.0603     4.2079     3.5650 
   H  66    6.2700     5.1962     4.2079     3.5650     9.3380     9.1818 
   H  67    5.6367     6.5508     7.4417     8.2334    10.5108    11.1800 
   H  68    6.8630     7.3536     6.7700     7.4264     7.3114     8.0548 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    6.9143     0.0000 
   H  57    6.6486    10.9742     0.0000 
   H  58    7.9743     6.6486     6.9143     0.0000 
   H  59    5.4428     8.3165     2.8059     4.3579     0.0000 
   H  60    9.2574     5.4428     9.6110     2.8059     6.9143     0.0000 
   H  61    8.0021    11.5314     1.6200     6.5683     3.2400     9.3651 
   H  62    9.5241     8.0021     7.5975     1.6200     5.3764     3.2400 
   H  63    7.0323     9.0390     3.2400     3.7849     1.6200     6.5683 
   H  64   10.6216     7.0323    10.1136     3.2400     7.5975     1.6200 
   H  65    8.1644    10.6586     2.8059     5.1382     2.8059     7.9429 
   H  66   10.7389     8.1644     9.2174     2.8059     6.9477     2.8059 
   H  67    6.7260     3.3116    12.4036     9.5475    10.0993     8.7173 
   H  68    3.1152     4.7861     9.3625     8.5110     7.5107     8.8250 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    6.9143     0.0000 
   H  63    2.8059     4.3579     0.0000 
   H  64    9.6110     2.8059     6.9143     0.0000 
   H  65    1.6200     5.3331     1.6199     8.0704     0.0000 
   H  66    8.5101     1.6199     5.9776     1.6200     6.9142     0.0000 
   H  67   13.3083    11.0321    11.1919    10.3221    12.7599    11.3756 
   H  68   10.5134    10.1293     8.9042    10.3945    10.3124    10.9729 

              H  67      H  68
              ----------------------
   H  67    0.0000 
   H  68    3.6739     0.0000 



ATOMIC CHARGES
   O   1   -0.4587328052
   O   2   -0.4587328052
   O   3   -0.3899678117
   O   4   -0.3899678117
   O   5   -0.2489754953
   O   6   -0.2489754953
   O   7   -0.4726258293
   O   8   -0.4726258293
   O   9   -0.2377515305
   O  10   -0.2377515305
   N  11   -0.3163537472
   N  12   -0.3163537472
   C  13    0.1292595374
   C  14    0.1292595374
   C  15    0.0778732940
   C  16    0.0778732940
   C  17   -0.0369416481
   C  18   -0.0369416481
   C  19    0.3269557745
   C  20    0.3269557745
   C  21    0.1175652023
   C  22    0.1175652023
   C  23   -0.0103057484
   C  24   -0.0103057484
   C  25   -0.0553579410
   C  26   -0.0553579410
   C  27   -0.0553579410
   C  28   -0.0553579410
   C  29   -0.0613951781
   C  30   -0.0613951781
   C  31   -0.0613951781
   C  32   -0.0613951781
   C  33   -0.0617390150
   C  34   -0.0617390150
   C  35    0.4147606554
   C  36    0.4147606554
   H  37    0.0600098858
   H  38    0.0600098858
   H  39    0.0611406052
   H  40    0.0611406052
   H  41    0.0255058027
   H  42    0.0255058027
   H  43    0.0255058027
   H  44    0.0255058027
   H  45    0.0255058027
   H  46    0.0255058027
   H  47    0.1190311104
   H  48    0.1190311104
   H  49    0.1190311104
   H  50    0.1190311104
   H  51    0.0748616845
   H  52    0.0748616845
   H  53    0.0748616845
   H  54    0.0748616845
   H  55    0.2098494872
   H  56    0.2098494872
   H  57    0.0621359022
   H  58    0.0621359022
   H  59    0.0621359022
   H  60    0.0621359022
   H  61    0.0617677771
   H  62    0.0617677771
   H  63    0.0617677771
   H  64    0.0617677771
   H  65    0.0617583660
   H  66    0.0617583660
   H  67    0.2956167044
   H  68    0.2956167044


BOND ANGLES
  20    1   22   C2   O3   C3    120.001
  19    2   21   C2   O3   C3    119.998
  15    3   56   C3   O3   HO    120.001
  16    4   55   C3   O3   HO    120.001
  36    7   67   C2   O3   HO    119.998
  35    8   68   C2   O3   HO    120.000
  13   11   47   C3   N3   HC    120.002
  13   11   48   C3   N3   HC    120.001
  47   11   48   HC   N3   HC    119.997
  14   12   49   C3   N3   HC    119.998
  14   12   50   C3   N3   HC    120.001
  49   12   50   HC   N3   HC    120.002
  11   13   16   N3   C3   C3    120.001
  11   13   20   N3   C3   C2    119.999
  11   13   37   N3   C3   HC     59.998
  16   13   20   C3   C3   C2    120.001
  16   13   37   C3   C3   HC     60.003
  20   13   37   C2   C3   HC    179.974
  12   14   15   N3   C3   C3    120.001
  12   14   19   N3   C3   C2    119.999
  12   14   38   N3   C3   HC     59.999
  15   14   19   C3   C3   C2    120.001
  15   14   38   C3   C3   HC    179.974
  19   14   38   C2   C3   HC     59.999
   3   15   14   O3   C3   C3    120.001
   3   15   17   O3   C3   C3    119.999
   3   15   40   O3   C3   HC     59.999
  14   15   17   C3   C3   C3    120.001
  14   15   40   C3   C3   HC    179.974
  17   15   40   C3   C3   HC     59.999
   4   16   13   O3   C3   C3    120.001
   4   16   18   O3   C3   C3    119.999
   4   16   39   O3   C3   HC     59.999
  13   16   18   C3   C3   C3    120.001
  13   16   39   C3   C3   HC    179.974
  18   16   39   C3   C3   HC     59.999
  15   17   41   C3   C3   HC     89.999
  15   17   42   C3   C3   HC    179.974
  15   17   43   C3   C3   HC     90.001
  41   17   42   HC   C3   HC     90.005
  41   17   43   HC   C3   HC    179.974
  42   17   43   HC   C3   HC     89.995
  16   18   44   C3   C3   HC     89.999
  16   18   45   C3   C3   HC    179.974
  16   18   46   C3   C3   HC     90.001
  44   18   45   HC   C3   HC     90.005
  44   18   46   HC   C3   HC    179.974
  45   18   46   HC   C3   HC     89.995
   2   19    6   O3   C2   O2    119.998
   2   19   14   O3   C2   C3    120.001
   6   19   14   O2   C2   C3    120.001
   1   20    5   O3   C2   O2    120.001
   1   20   13   O3   C2   C3    120.001
   5   20   13   O2   C2   C3    119.999
   2   21   24   O3   C3  Car    119.998
   2   21   51   O3   C3   HC     79.998
   2   21   52   O3   C3   HC    160.007
  24   21   51  Car   C3   HC    160.004
  24   21   52  Car   C3   HC     79.995
  51   21   52   HC   C3   HC     80.009
   1   22   23   O3   C3  Car    120.001
   1   22   53   O3   C3   HC     80.004
   1   22   54   O3   C3   HC    160.002
  23   22   53  Car   C3   HC    159.996
  23   22   54  Car   C3   HC     79.997
  53   22   54   HC   C3   HC     79.999
  22   23   25   C3  Car  Car    119.998
  22   23   27   C3  Car  Car    120.001
  25   23   27  Car  Car  Car    120.001
  21   24   26   C3  Car  Car    120.001
  21   24   28   C3  Car  Car    119.998
  26   24   28  Car  Car  Car    120.001
  23   25   30  Car  Car  Car    119.998
  23   25   57  Car  Car   HC    120.000
  30   25   57  Car  Car   HC    120.002
  24   26   29  Car  Car  Car    120.001
  24   26   58  Car  Car   HC    119.998
  29   26   58  Car  Car   HC    120.002
  23   27   32  Car  Car  Car    120.001
  23   27   59  Car  Car   HC    119.998
  32   27   59  Car  Car   HC    120.002
  24   28   31  Car  Car  Car    119.998
  24   28   60  Car  Car   HC    120.000
  31   28   60  Car  Car   HC    120.002
  26   29   34  Car  Car  Car    120.001
  26   29   62  Car  Car   HC    120.002
  34   29   62  Car  Car   HC    119.998
  25   30   33  Car  Car  Car    119.998
  25   30   61  Car  Car   HC    120.002
  33   30   61  Car  Car   HC    120.000
  28   31   34  Car  Car  Car    119.998
  28   31   64  Car  Car   HC    120.002
  34   31   64  Car  Car   HC    120.000
  27   32   33  Car  Car  Car    120.001
  27   32   63  Car  Car   HC    120.002
  33   32   63  Car  Car   HC    119.998
  30   33   32  Car  Car  Car    120.001
  30   33   65  Car  Car   HC    119.998
  32   33   65  Car  Car   HC    120.001
  29   34   31  Car  Car  Car    120.001
  29   34   66  Car  Car   HC    120.001
  31   34   66  Car  Car   HC    119.998
   8   35    9   O3   C2   O2    119.998
   8   35   36   O3   C2   C2    120.001
   9   35   36   O2   C2   C2    120.001
   7   36   10   O3   C2   O2    120.001
   7   36   35   O3   C2   C2    119.999
  10   36   35   O2   C2   C2    120.001


TORSION ANGLES
  22    1   20    5      0.026
  22    1   20   13    179.974
  20    1   22   23    179.974
  20    1   22   53      0.026
  20    1   22   54      0.026
  21    2   19    6      0.026
  21    2   19   14    179.974
  19    2   21   24    179.974
  19    2   21   51      0.026
  19    2   21   52      0.026
  14   15    3   56    179.974
  17   15    3   56      0.026
  40   15    3   56      0.026
  13   16    4   55    179.974
  18   16    4   55      0.026
  39   16    4   55      0.026
  67    7   36   10      0.026
  67    7   36   35    179.974
  68    8   35    9      0.026
  68    8   35   36    179.974
  16   13   11   47      0.026
  16   13   11   48    179.974
  20   13   11   47    179.974
  20   13   11   48      0.026
  37   13   11   47      0.026
  37   13   11   48    179.974
  15   14   12   49      0.026
  15   14   12   50    179.974
  19   14   12   49    179.974
  19   14   12   50      0.026
  38   14   12   49    179.974
  38   14   12   50      0.026
  11   13   16    4      0.026
  11   13   16   18    179.974
  11   13   16   39    180.000
  20   13   16    4    179.974
  20   13   16   18      0.026
  20   13   16   39    180.000
  37   13   16    4      0.026
  37   13   16   18    179.974
  37   13   16   39    180.000
  11   13   20    1      0.026
  11   13   20    5    179.974
  16   13   20    1    179.974
  16   13   20    5      0.026
  37   13   20    1      0.026
  37   13   20    5    179.974
  12   14   15    3      0.026
  12   14   15   17    179.974
  12   14   15   40    180.000
  19   14   15    3    179.974
  19   14   15   17      0.026
  19   14   15   40    180.000
  38   14   15    3    180.000
  38   14   15   17    180.000
  38   14   15   40    180.000
  12   14   19    2      0.026
  12   14   19    6    179.974
  15   14   19    2    179.974
  15   14   19    6      0.026
  38   14   19    2      0.026
  38   14   19    6    179.974
   3   15   17   41      0.026
   3   15   17   42    179.974
   3   15   17   43    179.974
  14   15   17   41    179.974
  14   15   17   42      0.026
  14   15   17   43      0.026
  40   15   17   41      0.026
  40   15   17   42    179.974
  40   15   17   43    179.974
   4   16   18   44      0.026
   4   16   18   45    179.974
   4   16   18   46    179.974
  13   16   18   44    179.974
  13   16   18   45      0.026
  13   16   18   46      0.026
  39   16   18   44      0.026
  39   16   18   45    179.974
  39   16   18   46    179.974
   2   21   24   26    179.974
   2   21   24   28      0.026
  51   21   24   26      0.026
  51   21   24   28    179.974
  52   21   24   26      0.026
  52   21   24   28    179.974
   1   22   23   25    179.974
   1   22   23   27      0.026
  53   22   23   25      0.026
  53   22   23   27    179.974
  54   22   23   25      0.026
  54   22   23   27    179.974
  22   23   25   30    179.974
  22   23   25   57      0.026
  27   23   25   30      0.026
  27   23   25   57    179.974
  22   23   27   32    179.974
  22   23   27   59      0.026
  25   23   27   32      0.026
  25   23   27   59    179.974
  21   24   26   29    179.974
  21   24   26   58      0.026
  28   24   26   29      0.026
  28   24   26   58    179.974
  21   24   28   31    179.974
  21   24   28   60      0.026
  26   24   28   31      0.026
  26   24   28   60    179.974
  23   25   30   33      0.026
  23   25   30   61    179.974
  57   25   30   33    179.974
  57   25   30   61      0.026
  24   26   29   34      0.026
  24   26   29   62    179.974
  58   26   29   34    179.974
  58   26   29   62      0.026
  23   27   32   33      0.026
  23   27   32   63    179.974
  59   27   32   33    179.974
  59   27   32   63      0.026
  24   28   31   34      0.026
  24   28   31   64    179.974
  60   28   31   34    179.974
  60   28   31   64      0.026
  26   29   34   31      0.026
  26   29   34   66    179.974
  62   29   34   31    179.974
  62   29   34   66      0.026
  25   30   33   32      0.026
  25   30   33   65    179.974
  61   30   33   32    179.974
  61   30   33   65      0.026
  28   31   34   29      0.026
  28   31   34   66    179.974
  64   31   34   29    179.974
  64   31   34   66      0.026
  27   32   33   30      0.026
  27   32   33   65    179.974
  63   32   33   30    179.974
  63   32   33   65      0.026
   8   35   36    7    179.974
   8   35   36   10      0.026
   9   35   36    7      0.026
   9   35   36   10    179.974


CHIRAL ATOMS
   9   35   36   10    179.974
   9   35   36   10    179.974
   9   35   36   10    179.974
   9   35   36   10    179.974