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N-Cbz-N'-Boc-L-lysine
N-Cbz-N'-Boc-L-lysine ID: API-45646
CAS:2389-60-8
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	ChemMol.com
FORMULA: C19H28N2O6
MASS: 380.4354
EXACT MASS: 380.1947366
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.5677     0.0000 
   O   3    7.9373     4.3589     0.0000 
   O   4    7.2111     1.7321     3.6056     0.0000 
   O   5    1.7320     4.3589     7.5498     6.0828     0.0000 
   O   6    6.2450     3.6056     1.7321     3.6056     6.0000     0.0000 
   N   7    6.9282     2.6457     1.7320     2.0000     6.2450     1.7321 
   N   8    1.7320     4.0000     6.2450     5.5678     1.7320     4.5826 
   C   9    4.3589     1.7320     4.0000     3.0000     3.6056     2.6458 
   C  10    5.1962     2.0000     3.0000     2.6458     4.5826     1.7321 
   C  11    3.4641     2.6458     4.5826     4.0001     3.0000     3.0000 
   C  12    6.0828     1.7320     2.6457     1.7321     5.2915     2.0000 
   C  13    2.6457     3.0000     5.5678     4.5827     2.0000     4.0000 
   C  14    1.0000     6.2450     8.8882     7.9373     2.0000     7.2111 
   C  15    6.2450     1.0000     3.4641     1.0001     5.1962     3.0000 
   C  16    2.0000     7.0000     9.8489     8.7178     2.6457     8.1853 
   C  17    1.4142     6.9757     9.2302     8.6251     2.9093     7.5142 
   C  18    1.4142     5.5982     8.6489     7.3218     1.2393     7.0382 
   C  19    1.0000     4.5826     7.2111     6.2450     1.0000     5.5678 
   C  20    7.0000     3.4641     1.0000     3.0000     6.5574     1.0001 
   C  21    8.1853     5.1962     1.0001     4.5827     8.0000     2.0000 
   C  22    9.1651     6.0828     1.7321     5.2916     9.0000     3.0000 
   C  23    9.8489     6.2450     2.0000     5.1962     9.5394     3.6056 
   C  24    9.5394     6.9282     2.6458     6.2450     9.5394     3.6055 
   C  25   10.8167     7.2111     3.0000     6.0828    10.5357     4.5826 
   C  26   10.5357     7.8102     3.4641     7.0000    10.5357     4.5826 
   C  27   11.1355     7.9373     3.6056     6.9283    11.0000     5.0000 
   H  28    4.8282     1.1266     3.9399     2.4267     3.8982     2.8114 
   H  29    4.0507     1.6278     4.5875     3.1671     3.1102     3.2657 
   H  30    4.8210     2.5068     3.1671     3.2657     4.3997     1.6279 
   H  31    5.6148     2.5068     2.4267     2.8114     5.1245     1.1266 
   H  32    3.1021     3.2656     4.8385     4.5875     2.9560     3.1671 
   H  33    3.8917     2.8113     4.0630     3.9400     3.5889     2.4267 
   H  34    6.6486     1.8397     2.6008     1.2347     5.7745     2.3716 
   H  35    3.1512     2.4267     5.3983     4.0631     2.1944     3.9399 
   H  36    2.4059     3.1671     6.1177     4.8385     1.4332     4.5875 
   H  37    7.4716     2.8292     1.8396     1.7733     6.7056     2.2901 
   H  38    1.8397     4.3433     6.1257     5.8193     2.2900     4.4186 
   H  39    1.0698     5.1131     8.0404     6.8229     0.8248     6.4219 
   H  40    1.9038     5.2531     8.5561     6.9849     1.0063     7.0009 
   H  41    1.9038     6.1077     9.2590     7.8379     1.7777     7.6551 
   H  42    1.9038     7.3908     9.8041     9.0674     3.1762     8.0950 
   H  43    1.9038     7.4601     9.4891     9.0808     3.4980     7.7612 
   H  44    1.0698     6.5928     8.6626     8.2059     2.7583     6.9403 
   H  45    2.0939     6.6344     9.7038     8.3631     2.2883     8.0769 
   H  46    2.6200     7.4969    10.4482     9.2231     3.1407     8.7923 
   H  47    2.0939     7.3996    10.0303     9.1010     3.0874     8.3386 
   H  48    5.8193     0.6201     4.8708     1.8397     4.4727     4.2101 
   H  49    7.5715     4.8211     1.0813     4.3998     7.4204     1.4332 
   H  50    8.1849     5.6148     1.5968     5.1245     8.1307     2.1943 
   H  51    9.7100     5.8142     1.7732     4.6695     9.2965     3.4849 
   H  52    9.1959     6.9559     2.8292     6.4222     9.2965     3.4849 
   H  53   11.2554     7.4070     3.3533     6.1648    10.9007     5.0104 
   H  54   10.8150     8.3333     4.0130     7.5792    10.9007     5.0104 
   H  55   11.7484     8.5255     4.2101     7.4716    11.6200     5.6200 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.1962     0.0000 
   C   9    2.6457     2.6458     0.0000 
   C  10    1.7320     3.4641     1.0000     0.0000 
   C  11    3.4641     1.7320     1.0001     1.7321     0.0000 
   C  12    1.0000     4.3589     1.7320     1.0000     2.6458     0.0000 
   C  13    4.3589     1.0000     1.7321     2.6458     1.0000     3.4641 
   C  14    7.8102     2.6457     5.1962     6.0828     4.3589     6.9282 
   C  15    1.7320     4.5826     2.0000     1.7320     3.0000     1.0000 
   C  16    8.7178     3.6055     6.0828     7.0000     5.2915     7.8102 
   C  17    8.3023     3.1196     5.7616     6.5724     4.8439     7.4785 
   C  18    7.4210     2.5036     4.7753     5.7275     4.0664     6.4863 
   C  19    6.0828     1.0000     3.4641     4.3589     2.6457     5.1962 
   C  20    1.0000     5.2915     3.0000     2.0000     3.6056     1.7320 
   C  21    2.6458     6.5574     4.5826     3.6056     5.0000     3.4641 
   C  22    3.4641     7.5498     5.5678     4.5826     6.0000     4.3589 
   C  23    3.6055     8.1854     6.0000     5.0000     6.5574     4.5826 
   C  24    4.3589     8.0000     6.2450     5.2915     6.5574     5.1962 
   C  25    4.5826     9.1652     7.0000     6.0000     7.5498     5.5678 
   C  26    5.1962     9.0000     7.2111     6.2450     7.5498     6.0828 
   C  27    5.2915     9.5394     7.5498     6.5574     8.0000     6.2450 
   H  28    2.4059     3.1513     0.6200     1.0812     1.5969     1.4155 
   H  29    3.1512     2.4059     0.6200     1.5967     1.0813     2.1829 
   H  30    2.1829     3.1021     1.0812     0.6200     1.4155     1.5968 
   H  31    1.4156     3.8917     1.5967     0.6200     2.1829     1.0813 
   H  32    3.8917     1.4155     1.5968     2.1829     0.6199     3.1512 
   H  33    3.1022     2.1829     1.0813     1.4156     0.6200     2.4059 
   H  34    0.8743     4.9340     2.2900     1.6199     3.2380     0.6200 
   H  35    4.0506     1.5968     1.4155     2.4059     1.0812     3.1021 
   H  36    4.8281     1.0813     2.1829     3.1512     1.5967     3.8917 
   H  37    0.6200     5.7415     3.1407     2.2900     4.0130     1.4158 
   H  38    5.2330     0.6200     2.8292     3.5192     1.8396     4.4726 
   H  39    6.8393     1.8848     4.1962     5.1350     3.4584     5.9174 
   H  40    7.2388     2.6112     4.6051     5.5863     4.0016     6.2770 
   H  41    8.0085     3.1229     5.3636     6.3252     4.6776     7.0637 
   H  42    8.8313     3.6354     6.2579     7.0993     5.3673     7.9845 
   H  43    8.6515     3.5256     6.1678     6.9313     5.2188     7.8644 
   H  44    7.7867     2.6488     5.2916     6.0631     4.3461     6.9909 
   H  45    8.4905     3.5086     5.8449     6.7943     5.1222     7.5557 
   H  46    9.2900     4.2100     6.6486     7.5792     5.8808     8.3704 
   H  47    8.9822     3.8024     6.3723     7.2530     5.5256     8.1043 
   H  48    3.1408     4.3434     2.2901     2.6200     3.1409     2.2901 
   H  49    2.4059     5.9534     4.0630     3.1102     4.4225     3.1022 
   H  50    3.1512     6.6126     4.8385     3.8982     5.1441     3.8917 
   H  51    3.2069     8.0178     5.7153     4.7206     6.3470     4.2029 
   H  52    4.4726     7.7087     6.1257     5.2100     6.3470     5.2330 
   H  53    4.8212     9.5825     7.3297     6.3328     7.9350     5.8193 
   H  54    5.7415     9.3255     7.6540     6.7056     7.9350     6.6018 
   H  55    5.8809    10.1570     8.1661     7.1725     8.6200     6.8428 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    3.6056     7.0000     0.0000 
   C  16    4.3589     1.0000     7.8102     0.0000 
   C  17    4.0576     1.0000     7.6590     1.4142     0.0000 
   C  18    3.0880     1.0000     6.4296     1.4142     2.0000     0.0000 
   C  19    1.7320     1.7320     5.2915     2.6457     2.3942     1.5060 
   C  20    4.5826     7.9373     2.6457     8.8882     8.3184     7.6684 
   C  21    6.0000     9.1651     4.3589    10.1489     9.4055     9.0297 
   C  22    7.0000    10.1489     5.1962    11.1355    10.3665    10.0268 
   C  23    7.5498    10.8167     5.2915    11.7898    11.0994    10.6209 
   C  24    7.5498    10.5357     6.0828    11.5326    10.6645    10.5009 
   C  25    8.5440    11.7898     6.2450    12.7672    12.0497    11.6105 
   C  26    8.5440    11.5326     6.9282    12.5300    11.6504    11.5008 
   C  27    9.0000    12.1243     7.0000    13.1149    12.3071    12.0223 
   H  28    2.1830     5.6149     1.4331     6.4608     6.2405     5.1097 
   H  29    1.4156     4.8211     2.1943     5.6637     5.4647     4.3154 
   H  30    2.4059     5.7469     2.3451     6.6942     6.1646     5.4820 
   H  31    3.1512     6.5338     2.0295     7.4737     6.9615     6.2385 
   H  32    1.0812     4.0506     3.5888     5.0192     4.4329     3.8942 
   H  33    1.5967     4.8281     2.9561     5.7858     5.2298     4.6120 
   H  34    4.0130     7.4716     0.8743     8.3333     8.0515     6.9873 
   H  35    0.6200     3.8917     3.1102     4.7287     4.5641     3.3853 
   H  36    0.6200     3.1022     3.8981     3.9317     3.8094     2.5952 
   H  37    4.8708     8.3333     1.8397     9.2230     8.8570     7.9020 
   H  38    1.4157     2.8292     4.8212     3.8242     3.1085     2.8890 
   H  39    2.4900     1.1766     5.9080     1.9038     2.0939     0.6200 
   H  40    3.0021     1.6200     6.1314     1.9038     2.6200     0.6200 
   H  41    3.6933     1.1766     6.9673     1.0698     2.0939     0.6200 
   H  42    4.5352     1.1766     8.1157     1.0698     0.6200     2.0939 
   H  43    4.4984     1.6200     8.1027     1.9038     0.6200     2.6200 
   H  44    3.6233     1.1766     7.2266     1.9038     0.6200     2.0939 
   H  45    4.1517     1.1766     7.4843     0.6200     1.9038     1.0698 
   H  46    4.9340     1.6200     8.3333     0.6200     1.9038     1.9038 
   H  47    4.6402     1.1766     8.1703     0.6200     1.0698     1.9038 
   H  48    3.3533     6.4222     1.4158     7.1151     7.2096     5.7018 
   H  49    5.4215     8.5535     4.0507     9.5393     8.7865     8.4334 
   H  50    6.1381     9.1765     4.8281    10.1697     9.3515     9.1085 
   H  51    7.3256    10.6613     4.8399    11.6209    10.9970    10.4113 
   H  52    7.3256    10.1953     6.1647    11.1948    10.2763    10.2121 
   H  53    8.9210    12.2190     6.4222    13.1880    12.5130    12.0014 
   H  54    8.9210    11.8146     7.4716    12.8142    11.8846    11.8290 
   H  55    9.6200    12.7383     7.5792    13.7297    12.9123    12.6412 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.2450     0.0000 
   C  21    7.5498     1.7321     0.0000 
   C  22    8.5440     2.6458     1.0000     0.0000 
   C  23    9.1652     3.0000     1.7321     1.0001     0.0000 
   C  24    9.0000     3.4641     1.7320     1.0000     1.7321     0.0000 
   C  25   10.1489     4.0000     2.6458     1.7321     1.0000     2.0000 
   C  26   10.0000     4.3589     2.6457     1.7320     2.0000     1.0000 
   C  27   10.5357     4.5826     3.0000     2.0000     1.7321     1.7320 
   H  28    3.8918     2.9561     4.6339     5.5908     5.9239     6.3409 
   H  29    3.1022     3.5889     5.1957     6.1774     6.5860     6.8637 
   H  30    4.0506     2.1944     3.6167     4.6148     5.1441     5.2294 
   H  31    4.8281     1.4332     2.9898     3.9716     4.4225     4.6716 
   H  32    2.4059     3.8982     5.1441     6.1381     6.7707     6.6126 
   H  33    3.1512     3.1102     4.4225     5.4215     6.0148     5.9534 
   H  34    5.7415     1.8396     3.5192     4.3318     4.4186     5.2330 
   H  35    2.1829     4.3997     5.9239     6.9193     7.3967     7.5383 
   H  36    1.4156     5.1245     6.5860     7.5856     8.1090     8.1542 
   H  37    6.6018     1.4157     2.8292     3.5192     3.4849     4.4726 
   H  38    1.4158     5.2100     6.3470     7.3256     8.0178     7.7087 
   H  39    0.8901     7.0632     8.4119     9.4085    10.0084     9.8809 
   H  40    1.6788     7.5635     9.0007    10.0006    10.5455    10.5270 
   H  41    2.1242     8.2758     9.6478    10.6452    11.2342    11.1208 
   H  42    2.8242     8.8815    10.0004    10.9658    11.6876    11.2755 
   H  43    2.9035     8.6048     9.6040    10.5468    11.3156    10.7903 
   H  44    2.0631     7.7641     8.8141     9.7698    10.5148    10.0547 
   H  45    2.5121     8.7271    10.0616    11.0561    11.6689    11.5026 
   H  46    3.2380     9.4829    10.7603    11.7484    12.3953    12.1509 
   H  47    2.9083     9.0888    10.2729    11.2486    11.9418    11.5956 
   H  48    4.8213     4.0130     5.7415     6.6019     6.7056     7.4716 
   H  49    6.9482     1.4156     0.6200     1.5967     2.3451     2.1829 
   H  50    7.6120     2.1829     0.6199     1.0812     2.0295     1.4155 
   H  51    8.9813     2.7431     1.8397     1.4158     0.6200     2.2901 
   H  52    8.7066     3.5192     1.8396     1.4157     2.2901     0.6200 
   H  53   10.5567     4.3433     3.1408     2.2901     1.4158     2.6200 
   H  54   10.3240     4.8708     3.1407     2.2900     2.6200     1.4158 
   H  55   11.1537     5.1927     3.6200     2.6200     2.2901     2.2901 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7321     0.0000 
   C  27    1.0001     1.0000     0.0000 
   H  28    6.9193     7.2796     7.5384     0.0000 
   H  29    7.5856     7.8279     8.1542     0.7971     0.0000 
   H  30    6.1381     6.2098     6.6126     1.4515     1.6888     0.0000 
   H  31    5.4216     5.6266     5.9534     1.6888     2.2063     0.7971 
   H  32    7.7497     7.6120     8.1307     2.2064     1.6888     1.7320 
   H  33    7.0009     6.9482     7.4204     1.6889     1.4515     0.9350 
   H  34    5.3763     6.0634     6.1257     1.8776     2.6726     2.2128 
   H  35    8.3962     8.5212     8.9132     1.7321     0.9350     2.3120 
   H  36    9.1061     9.1464     9.5849     2.5292     1.7320     2.9752 
   H  37    4.4186     5.2330     5.2100     2.8161     3.5955     2.7806 
   H  38    8.9813     8.7066     9.2965     3.3947     2.7169     3.0690 
   H  39   10.9967    10.8808    11.4035     4.5585     3.7616     4.8734 
   H  40   11.5415    11.5247    12.0005     4.8739     4.0942     5.4048 
   H  41   12.2249    12.1207    12.6412     5.6751     4.8851     6.0929 
   H  42   12.6428    12.2628    12.9123     6.7113     5.9249     6.7136 
   H  43   12.2492    11.7656    12.4594     6.6744     5.9137     6.4878 
   H  44   11.4595    11.0389    11.7033     5.7978     5.0388     5.6303 
   H  45   12.6555    12.5024    13.0475     6.1764     5.3831     6.5369 
   H  46   13.3748    13.1485    13.7297     7.0057     6.2096     7.2885 
   H  47   12.9076    12.5880    13.2111     6.7901     5.9955     6.9037 
   H  48    7.6540     8.3334     8.4158     1.7102     2.0750     3.1205 
   H  49    3.2657     3.1512     3.5889     4.1672     4.6813     3.0610 
   H  50    2.8113     2.4059     2.9560     4.9605     5.4581     3.8150 
   H  51    1.4158     2.6200     2.2901     5.5828     6.2810     4.9330 
   H  52    2.6200     1.4158     2.2900     6.2813     6.7454     5.0762 
   H  53    0.6200     2.2901     1.4158     7.2027     7.8993     6.5195 
   H  54    2.2901     0.6200     1.4157     7.7566     8.2734     6.6285 
   H  55    1.4158     1.4158     0.6200     8.1472     8.7691     7.2322 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.5291     0.0000 
   H  33    1.7320     0.7971     0.0000 
   H  34    1.6309     3.7599     3.0231     0.0000 
   H  35    2.9752     1.4514     1.6888     3.6062     0.0000 
   H  36    3.6917     1.6888     2.2063     4.4026     0.7971     0.0000 
   H  37    2.0285     4.4690     3.6870     1.0000     4.5177     5.3074 
   H  38    3.8653     1.3414     2.1355     5.0728     2.0354     1.6620 
   H  39    5.6357     3.2746     3.9966     6.4329     2.8269     2.0303 
   H  40    6.1306     3.9241     4.5837     6.7443     3.1906     2.4390 
   H  41    6.8444     4.5139     5.2285     7.5519     3.9621     3.1807 
   H  42    7.5093     4.9861     5.7808     8.5460     5.0069     4.2301 
   H  43    7.2833     4.7609     5.5552     8.4505     5.0359     4.3066 
   H  44    6.4269     3.8998     4.6960     7.5754     4.1667     3.4494 
   H  45    7.2995     4.9179     5.6547     8.0540     4.4543     3.6650 
   H  46    8.0637     5.6252     6.3861     8.8822     5.2763     4.4811 
   H  47    7.6941     5.1930     5.9787     8.6481     5.0646     4.2724 
   H  48    3.1205     3.7574     3.3700     2.2901     2.7467     3.4185 
   H  49    2.4902     4.5426     3.8348     3.2552     5.3730     6.0150 
   H  50    3.2787     5.2154     4.5426     4.0148     6.1230     6.7407 
   H  51    4.1751     6.6117     5.8353     3.9755     7.1265     7.8633 
   H  52    4.5936     6.3474     5.7325     5.3420     7.3630     7.9386 
   H  53    5.7762     8.1697     7.4056     5.5678     8.7383     9.4678 
   H  54    6.0856     7.9573     7.3249     6.6131     8.9322     9.5304 
   H  55    6.5700     8.7490     8.0402     6.7056     9.5319    10.2048 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.8080     0.0000 
   H  39    7.3323     2.2905     0.0000 
   H  40    7.6880     3.0923     0.8768     0.0000 
   H  41    8.4789     3.4950     1.2400     0.8768     0.0000 
   H  42    9.3752     3.6785     2.3532     2.6924     2.0000     0.0000 
   H  43    9.2213     3.4198     2.6924     3.2400     2.6924     0.8768 
   H  44    8.3526     2.5618     2.0000     2.6924     2.3532     1.2400 
   H  45    8.9715     3.8211     1.6640     1.4142     0.5374     1.6640 
   H  46    9.7853     4.4422     2.4531     2.2910     1.4142     1.4142 
   H  47    9.5084     3.9264     2.2910     2.4531     1.6640     0.5374 
   H  48    3.2380     4.7432     5.2630     5.3009     6.1718     7.5868 
   H  49    2.7169     5.7325     7.8147     8.4180     9.0523     9.3822 
   H  50    3.3946     6.3474     8.4886     9.1213     9.7285     9.9564 
   H  51    3.0074     7.8954     9.8053    10.3020    11.0188    11.5739 
   H  52    4.6666     7.3800     9.5935    10.2714    10.8308    10.8914 
   H  53    4.5826     9.4273    11.3919    11.9068    12.6120    13.0997 
   H  54    5.8080     9.0000    11.2101    11.8803    12.4481    12.5009 
   H  55    5.7745     9.9098    12.0223    12.6205    13.2602    13.5189 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    2.4531     2.2910     0.0000 
   H  46    2.2910     2.4531     0.8768     0.0000 
   H  47    1.4142     1.6640     1.2400     0.8768     0.0000 
   H  48    7.7226     6.8679     6.7063     7.5792     7.5528     0.0000 
   H  49    8.9840     8.1945     9.4603    10.1518     9.6575     5.3920 
   H  50    9.5114     8.7488    10.1201    10.7862    10.2566     6.1817 
   H  51   11.2448    10.4251    11.4691    12.2190    11.8032     6.2450 
   H  52   10.3747     9.6619    11.1938    11.8146    11.2302     7.5229 
   H  53   12.7313    11.9296    13.0546    13.7911    13.3490     7.8144 
   H  54   11.9698    11.2687    12.8133    13.4340    12.8451     8.8689 
   H  55   13.0576    12.3071    13.6653    14.3449    13.8216     8.9941 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    2.3980     2.2859     0.0000 
   H  52    2.1355     1.3414     2.8059     0.0000 
   H  53    3.7574     3.3700     1.6200     3.2400     0.0000 
   H  54    3.5955     2.8161     3.2400     1.6200     2.8059     0.0000 
   H  55    4.2079     3.5650     2.8059     2.8059     1.6200     1.6199 

              H  55
              -----------
   H  55    0.0000 



ATOMIC CHARGES
   O   1   -0.4446714338
   O   2   -0.4793262868
   O   3   -0.4456230906
   O   4   -0.2489128482
   O   5   -0.2264673970
   O   6   -0.2264566802
   N   7   -0.2679099740
   N   8   -0.2811079935
   C   9   -0.0494463707
   C  10   -0.0239539639
   C  11   -0.0372132884
   C  12    0.1230592470
   C  13    0.0147189124
   C  14    0.1067836304
   C  15    0.3253548151
   C  16   -0.0253133911
   C  17   -0.0253133911
   C  18   -0.0253133911
   C  19    0.4007690077
   C  20    0.4012350764
   C  21    0.1191103861
   C  22   -0.0102519678
   C  23   -0.0553572466
   C  24   -0.0553572466
   C  25   -0.0613951753
   C  26   -0.0613951753
   C  27   -0.0617390150
   H  28    0.0266466567
   H  29    0.0266466567
   H  30    0.0288426915
   H  31    0.0288426915
   H  32    0.0280297161
   H  33    0.0280297161
   H  34    0.0615185970
   H  35    0.0462915112
   H  36    0.0462915112
   H  37    0.1528458513
   H  38    0.1519933534
   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    0.2951129843
   H  49    0.0749159993
   H  50    0.0749159993
   H  51    0.0621359049
   H  52    0.0621359049
   H  53    0.0617677771
   H  54    0.0617677771
   H  55    0.0617583660


BOND ANGLES
  14    1   19   C3   O3   C2    120.001
  15    2   48   C2   O3   HO    119.997
  20    3   21   C2   O3   C3    119.998
  12    7   20   C3  Nam   C2    120.001
  12    7   37   C3  Nam   HC    120.002
  20    7   37   C2  Nam   HC    119.998
  13    8   19   C3  Nam   C2    120.001
  13    8   38   C3  Nam   HC    119.998
  19    8   38   C2  Nam   HC    120.002
  10    9   11   C3   C3   C3    119.998
  10    9   28   C3   C3   HC     79.997
  10    9   29   C3   C3   HC    160.004
  11    9   28   C3   C3   HC    160.005
  11    9   29   C3   C3   HC     79.998
  28    9   29   HC   C3   HC     80.007
   9   10   12   C3   C3   C3    120.001
   9   10   30   C3   C3   HC     79.997
   9   10   31   C3   C3   HC    159.996
  12   10   30   C3   C3   HC    160.002
  12   10   31   C3   C3   HC     80.004
  30   10   31   HC   C3   HC     79.999
   9   11   13   C3   C3   C3    119.998
   9   11   32   C3   C3   HC    160.007
   9   11   33   C3   C3   HC     79.998
  13   11   32   C3   C3   HC     79.995
  13   11   33   C3   C3   HC    160.004
  32   11   33   HC   C3   HC     80.009
   7   12   10  Nam   C3   C3    120.001
   7   12   15  Nam   C3   C2    120.001
   7   12   34  Nam   C3   HC     59.998
  10   12   15   C3   C3   C2    119.999
  10   12   34   C3   C3   HC    179.974
  15   12   34   C2   C3   HC     60.002
   8   13   11  Nam   C3   C3    120.001
   8   13   35  Nam   C3   HC    160.002
   8   13   36  Nam   C3   HC     80.004
  11   13   35   C3   C3   HC     79.997
  11   13   36   C3   C3   HC    159.996
  35   13   36   HC   C3   HC     79.999
   1   14   16   O3   C3   C3    179.974
   1   14   17   O3   C3   C3     90.000
   1   14   18   O3   C3   C3     90.000
  16   14   17   C3   C3   C3     90.000
  16   14   18   C3   C3   C3     90.000
  17   14   18   C3   C3   C3    179.974
   2   15    4   O3   C2   O2    119.998
   2   15   12   O3   C2   C3    120.001
   4   15   12   O2   C2   C3    120.001
  14   16   45   C3   C3   HC     90.000
  14   16   46   C3   C3   HC    179.974
  14   16   47   C3   C3   HC     90.000
  45   16   46   HC   C3   HC     90.000
  45   16   47   HC   C3   HC    179.974
  46   16   47   HC   C3   HC     90.000
  14   17   42   C3   C3   HC     90.000
  14   17   43   C3   C3   HC    179.974
  14   17   44   C3   C3   HC     90.000
  42   17   43   HC   C3   HC     90.000
  42   17   44   HC   C3   HC    179.974
  43   17   44   HC   C3   HC     90.000
  14   18   39   C3   C3   HC     90.000
  14   18   40   C3   C3   HC    179.974
  14   18   41   C3   C3   HC     90.000
  39   18   40   HC   C3   HC     90.000
  39   18   41   HC   C3   HC    179.974
  40   18   41   HC   C3   HC     90.000
   1   19    5   O3   C2   O2    119.999
   1   19    8   O3   C2  Nam    120.001
   5   19    8   O2   C2  Nam    120.001
   3   20    6   O3   C2   O2    119.998
   3   20    7   O3   C2  Nam    120.001
   6   20    7   O2   C2  Nam    120.001
   3   21   22   O3   C3  Car    119.998
   3   21   49   O3   C3   HC     79.998
   3   21   50   O3   C3   HC    160.007
  22   21   49  Car   C3   HC    160.004
  22   21   50  Car   C3   HC     79.995
  49   21   50   HC   C3   HC     80.009
  21   22   23   C3  Car  Car    119.998
  21   22   24   C3  Car  Car    120.001
  23   22   24  Car  Car  Car    120.001
  22   23   25  Car  Car  Car    119.998
  22   23   51  Car  Car   HC    120.000
  25   23   51  Car  Car   HC    120.002
  22   24   26  Car  Car  Car    120.001
  22   24   52  Car  Car   HC    119.998
  26   24   52  Car  Car   HC    120.002
  23   25   27  Car  Car  Car    119.998
  23   25   53  Car  Car   HC    120.002
  27   25   53  Car  Car   HC    120.000
  24   26   27  Car  Car  Car    120.001
  24   26   54  Car  Car   HC    120.002
  27   26   54  Car  Car   HC    119.998
  25   27   26  Car  Car  Car    120.001
  25   27   55  Car  Car   HC    119.998
  26   27   55  Car  Car   HC    120.001


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


CHIRAL ATOMS
  54   26   27   55      0.026