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N-Boc-N'-Cbz-L-lysine
N-Boc-N'-Cbz-L-lysine ID: API-45644
CAS:2389-45-9
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NC(CCCCNC(=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    2.6458     0.0000 
   O   3    4.0000     1.7320     0.0000 
   O   4    1.7321     1.0000     2.6457     0.0000 
   O   5    8.6603     7.2111     5.5678     7.9373     0.0000 
   O   6    7.9373     6.0828     4.3589     6.9282     1.7320     0.0000 
   N   7    1.7320     2.0000     2.6458     1.7321     6.9283     6.2450 
   N   8    6.9282     5.5678     4.0000     6.2450     1.7321     1.7321 
   C   9    3.4641     2.6457     2.0000     3.0000     5.1962     4.5826 
   C  10    4.3589     3.0000     1.7320     3.6055     4.3589     3.6056 
   C  11    2.6458     1.7320     1.7320     2.0000     6.0828     5.2915 
   C  12    5.1962     4.0000     2.6457     4.5826     3.4641     3.0000 
   C  13    6.0828     4.5826     3.0000     5.2915     2.6458     2.0000 
   C  14    1.0000     3.0000     4.5826     2.0000     9.5394     8.7178 
   C  15    3.0000     1.0000     1.0000     1.7320     6.2450     5.1962 
   C  16    1.0000     1.7321     3.0000     1.0001     7.8103     7.0000 
   C  17    2.0000     3.6056     5.2915     2.6458    10.4403     9.5394 
   C  18    1.4142     3.8982     5.3785     2.9094    10.0330     9.3484 
   C  19    1.4142     2.1918     3.8822     1.2393     9.1291     8.1614 
   C  20    7.8103     6.2450     4.5826     7.0000     1.0000     1.0000 
   C  21    9.5394     7.9373     6.2450     8.7178     1.0000     2.0000 
   C  22   10.3923     8.8882     7.2111     9.6437     1.7320     3.0000 
   C  23   11.2694     9.6437     7.9373    10.4403     2.6457     3.6055 
   C  24   10.4403     9.1652     7.5498     9.8489     2.0000     3.6055 
   C  25   12.1244    10.5830     8.8882    11.3578     3.4641     4.5826 
   C  26   11.3578    10.1489     8.5440    10.8167     3.0000     4.5826 
   C  27   12.1655    10.8167     9.1652    11.5326     3.6055     5.0000 
   H  28    3.8917     3.2657     2.5068     3.5889     4.8211     4.3998 
   H  29    3.1021     2.8113     2.5068     2.9561     5.6149     5.1245 
   H  30    4.0507     2.4267     1.1266     3.1102     4.8281     3.8981 
   H  31    4.8282     3.1671     1.6279     3.8982     4.0506     3.1102 
   H  32    2.6216     2.5045     2.5044     2.5343     6.0723     5.5156 
   H  33    5.6148     4.5875     3.2657     5.1245     3.1022     2.9562 
   H  34    4.8210     3.9399     2.8113     4.3997     3.8918     3.5889 
   H  35    5.7470     4.0630     2.4267     4.8263     3.1512     2.1943 
   H  36    6.5339     4.8385     3.1671     5.6193     2.4059     1.4332 
   H  37    1.8397     2.6200     3.1408     2.2901     6.9559     6.4222 
   H  38    1.0698     3.7041     5.0589     2.7584     9.5134     8.8937 
   H  39    1.9038     4.4769     5.9032     3.4981    10.3757     9.7704 
   H  40    1.9038     4.1762     5.7474     3.1763    10.5634     9.8213 
   H  41    2.0939     4.0751     5.7166     3.0875    10.7124     9.8908 
   H  42    2.6200     4.0601     5.7745     3.1408    11.0075    10.0650 
   H  43    2.0939     3.1879     4.9080     2.2884    10.1988     9.2164 
   H  44    1.9038     2.6549     4.3791     1.7777     9.7090     8.6990 
   H  45    1.9038     1.7907     3.5215     1.0063     8.9216     7.8606 
   H  46    1.0698     1.8244     3.4258     0.8248     8.5548     7.6363 
   H  47    6.9559     5.8193     4.3433     6.4222     1.8397     2.2901 
   H  48    3.1408     0.6200     1.8397     1.4157     7.4071     6.1648 
   H  49    9.1797     7.4664     5.7557     8.2784     1.0812     1.4332 
   H  50    9.9726     8.2567     6.5416     9.0740     1.5968     2.1944 
   H  51   11.3139     9.5668     7.8437    10.3992     2.8291     3.4849 
   H  52    9.9421     8.7718     7.1975     9.4183     1.7733     3.4849 
   H  53   12.6651    11.0591     9.3512    11.8551     4.0130     5.0104 
   H  54   11.4562    10.3790     8.8161    11.0047     3.3533     5.0104 
   H  55   12.7289    11.4195     9.7747    12.1254     4.2100     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    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     7.8102     4.3589     5.1962     3.4641     6.0828 
   C  15    1.7321     4.5826     1.7320     2.0000     1.0000     3.0000 
   C  16    1.0000     6.0828     2.6458     3.4641     1.7321     4.3589 
   C  17    3.6055     8.7178     5.2915     6.0828     4.3589     7.0000 
   C  18    3.1196     8.3023     4.8440     5.7616     4.0576     6.5724 
   C  19    2.5036     7.4210     4.0664     4.7753     3.0880     5.7275 
   C  20    6.0828     1.0001     4.3589     3.4641     5.1962     2.6458 
   C  21    7.8103     2.6458     6.0828     5.1962     6.9282     4.3589 
   C  22    8.6603     3.4641     6.9282     6.0828     7.8102     5.1962 
   C  23    9.5394     4.3589     7.8102     6.9282     8.6602     6.0828 
   C  24    8.7178     3.6056     7.0000     6.2450     7.9373     5.2915 
   C  25   10.3923     5.1962     8.6602     7.8102     9.5394     6.9282 
   C  26    9.6437     4.5826     7.9373     7.2111     8.8882     6.2450 
   C  27   10.4403     5.2915     8.7178     7.9373     9.6437     7.0000 
   H  28    2.1829     3.1022     0.6200     1.0813     1.5967     1.4156 
   H  29    1.4155     3.8917     0.6200     1.5968     1.0812     2.1829 
   H  30    2.4060     3.1512     1.0813     0.6200     1.4156     1.5967 
   H  31    3.1513     2.4059     1.5968     0.6200     2.1829     1.0812 
   H  32    0.9341     4.3442     0.9341     1.9293     0.8500     2.6215 
   H  33    3.8917     1.4156     2.1828     1.5967     3.1512     0.6200 
   H  34    3.1021     2.1829     1.4155     1.0812     2.4059     0.6200 
   H  35    4.0507     1.5967     2.4059     1.4156     3.1022     1.0813 
   H  36    4.8282     1.0812     3.1512     2.1829     3.8917     1.5968 
   H  37    0.6200     5.2330     1.8397     2.8292     1.4158     3.5192 
   H  38    2.6488     7.7867     4.3461     5.2916     3.6234     6.0631 
   H  39    3.5256     8.6515     5.2189     6.1678     4.4985     6.9313 
   H  40    3.6354     8.8313     5.3674     6.2579     4.5353     7.0993 
   H  41    3.8024     8.9822     5.5256     6.3723     4.6403     7.2530 
   H  42    4.2100     9.2900     5.8809     6.6486     4.9340     7.5792 
   H  43    3.5086     8.4905     5.1222     5.8449     4.1517     6.7943 
   H  44    3.1229     8.0085     4.6776     5.3636     3.6933     6.3252 
   H  45    2.6112     7.2388     4.0016     4.6051     3.0021     5.5863 
   H  46    1.8848     6.8393     3.4584     4.1962     2.4901     5.1350 
   H  47    5.2330     0.6200     3.5191     2.8292     4.4726     1.8397 
   H  48    2.6200     5.8193     3.1407     3.3533     2.2900     4.3433 
   H  49    7.4597     2.4059     5.7469     4.8211     6.5469     4.0507 
   H  50    8.2506     3.1513     6.5339     5.6149     7.3422     4.8282 
   H  51    9.5919     4.4726     7.8742     6.9559     8.6824     6.1647 
   H  52    8.2283     3.2069     6.5241     5.8142     7.4796     4.8399 
   H  53   10.9336     5.7415     9.2024     8.3333    10.0650     7.4716 
   H  54    9.7593     4.8212     8.0774     7.4070     9.0479     6.4222 
   H  55   11.0075     5.8809     9.2900     8.5255    10.2247     7.5792 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.9282     0.0000 
   C  15    3.6055     3.6056     0.0000 
   C  16    5.1962     1.7320     2.0000     0.0000 
   C  17    7.8102     1.0000     4.3589     2.6457     0.0000 
   C  18    7.4785     1.0000     4.3814     2.3942     1.4142     0.0000 
   C  19    6.4863     1.0000     2.9671     1.5060     1.4142     2.0000 
   C  20    1.7321     8.6603     5.2915     6.9283     9.5394     9.2011 
   C  21    3.4641    10.3923     7.0000     8.6603    11.2694    10.9267 
   C  22    4.3589    11.2694     7.9373     9.5394    12.1655    11.7641 
   C  23    5.1962    12.1244     8.7178    10.3923    13.0000    12.6540 
   C  24    4.5826    11.3578     8.1854     9.6437    12.2882    11.7754 
   C  25    6.0828    13.0000     9.6437    11.2694    13.8925    13.4954 
   C  26    5.5678    12.2882     9.1652    10.5830    13.2288    12.6752 
   C  27    6.2450    13.0767     9.8489    11.3578    14.0000    13.5053 
   H  28    2.4059     4.8281     2.3451     3.1512     5.7858     5.2298 
   H  29    3.1512     4.0506     2.0295     2.4059     5.0192     4.4329 
   H  30    2.1828     4.8211     1.4332     3.1022     5.6637     5.4648 
   H  31    1.4155     5.6149     2.1944     3.8918     6.4608     6.2405 
   H  32    3.5668     3.5669     1.8500     1.9294     4.5357     3.9642 
   H  33    1.0813     6.5338     3.5889     4.8281     7.4737     6.9615 
   H  34    1.5968     5.7469     2.9561     4.0506     6.6942     6.1646 
   H  35    0.6200     6.5470     3.1102     4.8211     7.3958     7.1565 
   H  36    0.6200     7.3422     3.8982     5.6149     8.1928     7.9408 
   H  37    4.4726     2.8292     2.2901     1.4158     3.8242     3.1085 
   H  38    6.9909     1.1766     4.0596     2.0631     1.9038     0.6200 
   H  39    7.8644     1.6200     4.9033     2.9035     1.9038     0.6200 
   H  40    7.9845     1.1766     4.7624     2.8242     1.0698     0.6200 
   H  41    8.1043     1.1766     4.7546     2.9083     0.6200     1.0698 
   H  42    8.3704     1.6200     4.8708     3.2380     0.6200     1.9038 
   H  43    7.5557     1.1766     4.0203     2.5121     0.6200     1.9038 
   H  44    7.0637     1.1766     3.5055     2.1242     1.0698     2.0939 
   H  45    6.2770     1.6200     2.6845     1.6788     1.9038     2.6200 
   H  46    5.9174     1.1766     2.4675     0.8901     1.9038     2.0939 
   H  47    1.4158     7.8743     4.8212     6.1648     8.8105     8.2981 
   H  48    4.8212     3.3533     1.4158     2.2901     3.8242     4.3028 
   H  49    3.1022    10.0051     6.5507     8.2754    10.8598    10.5791 
   H  50    3.8918    10.8013     7.3456     9.0713    11.6570    11.3703 
   H  51    5.2330    12.1402     8.6686    10.4108    12.9909    12.7115 
   H  52    4.2029    10.8731     7.7823     9.1698    11.8154    11.2610 
   H  53    6.6018    13.5286    10.1333    11.7968    14.4099    14.0436 
   H  54    5.8193    12.4042     9.3864    10.7175    13.3598    12.7456 
   H  55    6.8428    13.6479    10.4482    11.9334    14.5775    14.0591 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.2061     0.0000 
   C  21    9.9302     1.7320     0.0000 
   C  22   10.8447     2.6457     1.0000     0.0000 
   C  23   11.6566     3.4641     1.7320     1.0000     0.0000 
   C  24   11.0155     3.0000     1.7320     1.0000     1.7320     0.0000 
   C  25   12.5649     4.3589     2.6457     1.7320     1.0000     2.0000 
   C  26   11.9725     4.0000     2.6457     1.7320     2.0000     1.0000 
   C  27   12.7125     4.5826     3.0000     2.0000     1.7320     1.7320 
   H  28    4.6120     4.0507     5.7470     6.5470     7.4597     6.5508 
   H  29    3.8942     4.8282     6.5339     7.3422     8.2506     7.3456 
   H  30    4.3154     3.8917     5.6148     6.5338     7.3421     6.7558 
   H  31    5.1097     3.1021     4.8210     5.7469     6.5469     5.9981 
   H  32    3.4250     5.2652     6.9801     7.8021     8.7018     7.8213 
   H  33    6.2385     2.4060     4.0507     4.8211     5.7470     4.8263 
   H  34    5.4820     3.1513     4.8282     5.6149     6.5339     5.6193 
   H  35    6.0424     2.1829     3.8917     4.8281     5.6148     5.1245 
   H  36    6.8380     1.4155     3.1021     4.0506     4.8210     4.3997 
   H  37    2.8890     6.1648     7.8743     8.6824     9.5919     8.6686 
   H  38    2.0939     8.7032    10.4220    11.2418    12.1445    11.2261 
   H  39    2.6200     9.5737    11.2898    12.1021    13.0102    12.0688 
   H  40    2.0939     9.7132    11.4428    12.2954    13.1730    12.3315 
   H  41    1.9038     9.8364    11.5684    12.4430    13.3004    12.5202 
   H  42    1.9038    10.0958    11.8231    12.7289    13.5516    12.8703 
   H  43    1.0698     9.2745    10.9973    11.9139    12.7227    12.0837 
   H  44    0.6200     8.7764    10.4954    11.4190    12.2180    11.6080 
   H  45    0.6200     7.9747     9.6845    10.6202    11.4010    10.8441 
   H  46    0.6200     7.6436     9.3719    10.2758    11.1014    10.4262 
   H  47    7.5598     1.4158     2.8292     3.5192     4.4726     3.4849 
   H  48    2.4442     6.4222     8.0774     9.0479     9.7593     9.3864 
   H  49    9.5018     1.4155     0.6200     1.5967     2.1829     2.3451 
   H  50   10.2983     2.1829     0.6200     1.0812     1.4155     2.0295 
   H  51   11.6270     3.5191     1.8396     1.4157     0.6200     2.2900 
   H  52   10.5659     2.7431     1.8397     1.4158     2.2901     0.6201 
   H  53   13.0700     4.8707     3.1407     2.2900     1.4158     2.6199 
   H  54   12.1358     4.3433     3.1408     2.2901     2.6200     1.4158 
   H  55   13.2993     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    1.7320     0.0000 
   C  27    1.0000     1.0000     0.0000 
   H  28    8.2754     7.4664     8.2784     0.0000 
   H  29    9.0713     8.2567     9.0740     0.7971     0.0000 
   H  30    8.2505     7.7334     8.4274     1.4516     1.6889     0.0000 
   H  31    7.4596     6.9829     7.6548     1.6889     2.2064     0.7971 
   H  32    9.5327     8.7363     9.5484     1.2707     0.4839     1.8798 
   H  33    6.5470     5.7557     6.5508     1.7320     2.5291     2.2064 
   H  34    7.3422     6.5416     7.3456     0.9350     1.7320     1.6888 
   H  35    6.5338     6.1177     6.7558     2.3122     2.9753     1.7320 
   H  36    5.7469     5.3983     5.9981     2.9753     3.6918     2.5291 
   H  37   10.4108     9.5669    10.3993     2.1355     1.3414     2.7170 
   H  38   12.9711    12.1155    12.9575     4.6960     3.8998     5.0389 
   H  39   13.8299    12.9482    13.8007     5.5552     4.7609     5.9138 
   H  40   14.0274    13.2403    14.0591     5.7808     4.9861     5.9250 
   H  41   14.1740    13.4445    14.2418     5.9787     5.1930     5.9956 
   H  42   14.4528    13.8161    14.5775     6.3861     5.6252     6.2097 
   H  43   13.6333    13.0390    13.7819     5.6547     4.9179     5.3831 
   H  44   13.1347    12.5692    13.2993     5.2285     4.5139     4.8852 
   H  45   12.3281    11.8150    12.5215     4.5837     3.9241     4.0942 
   H  46   12.0000    11.3783    12.1290     3.9966     3.2746     3.7616 
   H  47    5.2330     4.4187     5.2100     3.0690     3.8654     3.3946 
   H  48   10.7175    10.3790    11.0048     3.7574     3.3700     2.7467 
   H  49    3.1512     3.2657     3.5889     5.4611     6.2332     5.1961 
   H  50    2.4059     2.8113     2.9561     6.2332     7.0109     5.9932 
   H  51    1.4158     2.6199     2.2900     7.5657     8.3466     7.3281 
   H  52    2.6200     1.4158     2.2901     6.0507     6.8410     6.3492 
   H  53    0.6200     2.2900     1.4157     8.8336     9.6278     8.7549 
   H  54    2.2901     0.6201     1.4158     7.5765     8.3563     7.9536 
   H  55    1.4158     1.4158     0.6200     8.8382     9.6320     9.0238 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.5089     0.0000 
   H  33    1.6888     2.9992     0.0000 
   H  34    1.4515     2.2030     0.7971     0.0000 
   H  35    0.9350     3.3396     1.4516     1.6889     0.0000 
   H  36    1.7320     4.0835     1.6889     2.2064     0.7971     0.0000 
   H  37    3.3947     0.9072     3.8653     3.0690     4.2428     4.9904 
   H  38    5.7978     3.4427     6.4269     5.6303     6.6994     7.4745 
   H  39    6.6744     4.3098     7.2833     6.4878     7.5761     8.3507 
   H  40    6.7113     4.5107     7.5093     6.7136     7.6366     8.4270 
   H  41    6.7901     4.7108     7.6941     6.9037     7.7227     8.5182 
   H  42    7.0057     5.1424     8.0637     7.2885     7.9397     8.7362 
   H  43    6.1764     4.4409     7.2995     6.5369     7.1080     7.9028 
   H  44    5.6751     4.0450     6.8444     6.0929     6.6040     7.3970 
   H  45    4.8739     3.4814     6.1306     5.4048     5.7945     6.5825 
   H  46    4.5585     2.8050     5.6357     4.8734     5.4934     6.2904 
   H  47    2.7169     4.3385     1.3414     2.1356     2.0354     1.6620 
   H  48    3.4185     3.0936     4.9496     4.3562     4.2619     5.0067 
   H  49    4.3990     6.6627     3.8190     4.5664     3.4641     2.6670 
   H  50    5.1962     7.4456     4.5665     5.3283     4.2612     3.4641 
   H  51    6.5312     8.7841     5.8840     6.6547     5.5965     4.7998 
   H  52    5.6128     7.3205     4.3418     5.1263     4.7740     4.0920 
   H  53    7.9604    10.0848     7.1101     7.9028     7.0291     6.2361 
   H  54    7.2260     8.8393     5.8977     6.6669     6.3937     5.7092 
   H  55    8.2551    10.1089     7.1158     7.9079     7.3612     6.6082 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.5618     0.0000 
   H  39    3.4198     0.8768     0.0000 
   H  40    3.6785     1.2400     0.8768     0.0000 
   H  41    3.9264     1.6640     1.4142     0.5374     0.0000 
   H  42    4.4422     2.4531     2.2910     1.4142     0.8768     0.0000 
   H  43    3.8211     2.2910     2.4531     1.6640     1.2400     0.8768 
   H  44    3.4950     2.3532     2.6924     2.0000     1.6640     1.4142 
   H  45    3.0923     2.6924     3.2400     2.6924     2.4531     2.2910 
   H  46    2.2905     2.0000     2.6924     2.3532     2.2910     2.4531 
   H  47    5.1962     7.7575     8.6089     8.8492     9.0354     9.3975 
   H  48    3.2400     4.1741     4.9016     4.5138     4.3470     4.2100 
   H  49    7.5657    10.0928    10.9658    11.0788    11.1815    11.4017 
   H  50    8.3466    10.8800    11.7519    11.8727    11.9779    12.1985 
   H  51    9.6839    12.2201    13.0916    13.2137    13.3166    13.5286 
   H  52    8.1526    10.7033    11.5386    11.8250    12.0288    12.4042 
   H  53   10.9687    13.5264    14.3885    14.5688    14.7041    14.9637 
   H  54    9.6437    12.1734    12.9915    13.3221    13.5489    13.9554 
   H  55   10.9510    13.5053    14.3431    14.6182    14.8099    15.1584 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.5374     0.0000 
   H  45    1.4142     0.8768     0.0000 
   H  46    1.6640     1.2400     0.8768     0.0000 
   H  47    8.6243     8.1608     7.4260     6.9621     0.0000 
   H  48    3.3349     2.7990     1.9265     2.2098     6.1235     0.0000 
   H  49   10.5648    10.0552     9.2306     8.9572     2.7169     7.5765 
   H  50   11.3608    10.8505    10.0239     9.7543     3.3947     8.3563 
   H  51   12.6872    12.1740    11.3414    11.0876     4.6666     9.6437 
   H  52   11.6312    11.1650    10.4192     9.9693     3.0074     9.0240 
   H  53   14.1367    13.6329    12.8167    12.5126     5.8080    11.1707 
   H  54   13.1972    12.7400    12.0083    11.5333     4.5826    10.6404 
   H  55   14.3682    13.8890    13.1169    12.7125     5.7745    11.6144 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    2.1355     1.3413     0.0000 
   H  52    2.3980     2.2860     2.8059     0.0000 
   H  53    3.5955     2.8161     1.6200     3.2400     0.0000 
   H  54    3.7574     3.3700     3.2400     1.6200     2.8059     0.0000 
   H  55    4.2079     3.5650     2.8059     2.8059     1.6199     1.6200 

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



ATOMIC CHARGES
   O   1   -0.4446593642
   O   2   -0.4793262868
   O   3   -0.2489128482
   O   4   -0.2264479241
   O   5   -0.4456351596
   O   6   -0.2264761522
   N   7   -0.2679032232
   N   8   -0.2811147445
   C   9   -0.0239539634
   C  10   -0.0494463707
   C  11    0.1230593557
   C  12   -0.0372132889
   C  13    0.0147188039
   C  14    0.1067838305
   C  15    0.3253548156
   C  16    0.4014196699
   C  17   -0.0253133903
   C  18   -0.0253133903
   C  19   -0.0253133903
   C  20    0.4005844123
   C  21    0.1191101860
   C  22   -0.0102519686
   C  23   -0.0553572466
   C  24   -0.0553572466
   C  25   -0.0613951753
   C  26   -0.0613951753
   C  27   -0.0617390150
   H  28    0.0288426915
   H  29    0.0288426915
   H  30    0.0266466567
   H  31    0.0266466567
   H  32    0.0615185975
   H  33    0.0280297161
   H  34    0.0280297161
   H  35    0.0462915107
   H  36    0.0462915107
   H  37    0.1528459563
   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    0.1519932488
   H  48    0.2951129843
   H  49    0.0749159985
   H  50    0.0749159985
   H  51    0.0621359049
   H  52    0.0621359049
   H  53    0.0617677771
   H  54    0.0617677771
   H  55    0.0617583660


BOND ANGLES
  14    1   16   C3   O3   C2    120.001
  15    2   48   C2   O3   HO    120.002
  20    5   21   C2   O3   C3    120.001
  11    7   16   C3  Nam   C2    119.998
  11    7   37   C3  Nam   HC    120.000
  16    7   37   C2  Nam   HC    120.002
  13    8   20   C3  Nam   C2    119.998
  13    8   47   C3  Nam   HC    120.002
  20    8   47   C2  Nam   HC    120.000
  10    9   11   C3   C3   C3    120.001
  10    9   28   C3   C3   HC     80.004
  10    9   29   C3   C3   HC    160.002
  11    9   28   C3   C3   HC    159.996
  11    9   29   C3   C3   HC     79.997
  28    9   29   HC   C3   HC     79.999
   9   10   12   C3   C3   C3    120.001
   9   10   30   C3   C3   HC     80.004
   9   10   31   C3   C3   HC    160.002
  12   10   30   C3   C3   HC    159.996
  12   10   31   C3   C3   HC     79.997
  30   10   31   HC   C3   HC     79.999
   7   11    9  Nam   C3   C3    119.998
   7   11   15  Nam   C3   C2    120.001
   7   11   32  Nam   C3   HC     59.999
   9   11   15   C3   C3   C2    120.001
   9   11   32   C3   C3   HC     59.999
  15   11   32   C2   C3   HC    179.974
  10   12   13   C3   C3   C3    120.001
  10   12   33   C3   C3   HC    159.996
  10   12   34   C3   C3   HC     79.997
  13   12   33   C3   C3   HC     80.004
  13   12   34   C3   C3   HC    160.002
  33   12   34   HC   C3   HC     79.999
   8   13   12  Nam   C3   C3    120.001
   8   13   35  Nam   C3   HC    159.996
   8   13   36  Nam   C3   HC     79.997
  12   13   35   C3   C3   HC     80.004
  12   13   36   C3   C3   HC    160.002
  35   13   36   HC   C3   HC     79.999
   1   14   17   O3   C3   C3    179.974
   1   14   18   O3   C3   C3     90.000
   1   14   19   O3   C3   C3     90.000
  17   14   18   C3   C3   C3     90.000
  17   14   19   C3   C3   C3     90.000
  18   14   19   C3   C3   C3    179.974
   2   15    3   O3   C2   O2    120.001
   2   15   11   O3   C2   C3    120.001
   3   15   11   O2   C2   C3    119.999
   1   16    4   O3   C2   O2    120.001
   1   16    7   O3   C2  Nam    120.001
   4   16    7   O2   C2  Nam    119.998
  14   17   41   C3   C3   HC     90.000
  14   17   42   C3   C3   HC    179.974
  14   17   43   C3   C3   HC     90.000
  41   17   42   HC   C3   HC     90.000
  41   17   43   HC   C3   HC    179.974
  42   17   43   HC   C3   HC     90.000
  14   18   38   C3   C3   HC     90.000
  14   18   39   C3   C3   HC    179.974
  14   18   40   C3   C3   HC     90.000
  38   18   39   HC   C3   HC     90.000
  38   18   40   HC   C3   HC    179.974
  39   18   40   HC   C3   HC     90.000
  14   19   44   C3   C3   HC     90.000
  14   19   45   C3   C3   HC    179.974
  14   19   46   C3   C3   HC     90.000
  44   19   45   HC   C3   HC     90.000
  44   19   46   HC   C3   HC    179.974
  45   19   46   HC   C3   HC     90.000
   5   20    6   O3   C2   O2    120.001
   5   20    8   O3   C2  Nam    119.998
   6   20    8   O2   C2  Nam    120.001
   5   21   22   O3   C3  Car    120.001
   5   21   49   O3   C3   HC     79.995
   5   21   50   O3   C3   HC    160.002
  22   21   49  Car   C3   HC    160.004
  22   21   50  Car   C3   HC     79.997
  49   21   50   HC   C3   HC     80.007
  21   22   23   C3  Car  Car    120.001
  21   22   24   C3  Car  Car    120.001
  23   22   24  Car  Car  Car    119.999
  22   23   25  Car  Car  Car    120.001
  22   23   51  Car  Car   HC    119.998
  25   23   51  Car  Car   HC    120.002
  22   24   26  Car  Car  Car    120.001
  22   24   52  Car  Car   HC    120.002
  26   24   52  Car  Car   HC    119.997
  23   25   27  Car  Car  Car    120.001
  23   25   53  Car  Car   HC    120.002
  27   25   53  Car  Car   HC    119.998
  24   26   27  Car  Car  Car    120.001
  24   26   54  Car  Car   HC    119.997
  27   26   54  Car  Car   HC    120.002
  25   27   26  Car  Car  Car    119.999
  25   27   55  Car  Car   HC    120.001
  26   27   55  Car  Car   HC    120.001


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