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1-Boc-Pyrrolidine
1-Boc-Pyrrolidine ID: CHH16006
CAS:86953-79-9
Supplier:ChemiK Co.,Ltd.

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SMILES:N1(CCCC1)C(=O)OC(C)(C)C	
FORMULA: C9H17NO2
MASS: 171.2368
EXACT MASS: 171.1259288
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7483     0.0000 
   C   3    1.2108     0.7483     0.0000 
   C   4    1.2107     1.2108     0.7484     0.0000 
   C   5    0.7483     1.2108     1.2108     0.7483     0.0000 
   C   6    0.7483     1.3335     1.9363     1.9363     1.3335     0.0000 
   O   7    1.2961     1.5629     2.2904     2.4931     2.0029     0.7483 
   O   8    1.2961     2.0030     2.4931     2.2904     1.5629     0.7482 
   C   9    1.9799     2.6287     3.1905     3.0346     2.3110     1.2961 
   C  10    2.3344     3.0571     3.5027     3.1904     2.4422     1.7915 
   C  11    2.6980     3.3057     3.9067     3.7805     3.0592     1.9798 
   C  12    1.8734     2.3652     3.0346     3.0592     2.4159     1.1269 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.2960     0.0000 
   C   9    1.4966     0.7483     0.0000 
   C  10    2.1770     1.0583     0.7482     0.0000 
   C  11    1.9798     1.4966     0.7483     1.0583     0.0000 
   C  12    0.9273     1.0583     0.7484     1.4966     1.0583     0.0000 




ATOMIC CHARGES
   N   1   -0.2460224605
   C   2    0.0967794085
   C   3    0.0233760084
   C   4    0.0233760084
   C   5    0.0967794085
   C   6    0.4046423117
   O   7   -0.2261970649
   O   8   -0.4417880830
   C   9    0.1378299069
   C  10    0.0437415187
   C  11    0.0437415187
   C  12    0.0437415187


BOND ANGLES
   2    1    5   C3  Nam   C3    108.004
   2    1    6   C3  Nam   C2    126.002
   5    1    6   C3  Nam   C2    125.993
   1    2    3  Nam   C3   C3    107.996
   2    3    4   C3   C3   C3    108.000
   3    4    5   C3   C3   C3    107.999
   1    5    4  Nam   C3   C3    108.001
   7    6    8   O2   C2   O3    119.998
   1    6    7  Nam   C2   O2    119.995
   1    6    8  Nam   C2   O3    120.007
   6    8    9   C2   O3   C3    120.007
   8    9   10   O3   C3   C3     90.004
   8    9   11   O3   C3   C3    179.974
   8    9   12   O3   C3   C3     89.993
  10    9   11   C3   C3   C3     90.007
  10    9   12   C3   C3   C3    179.974
  11    9   12   C3   C3   C3     89.996


TORSION ANGLES
   5    1    2    3      0.026
   6    1    2    3    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    1      0.026
   2    1    5    4      0.026
   6    1    5    4    179.974
   7    6    8    9      0.026
   1    6    8    9    179.974
   6    8    9   10    179.974
   6    8    9   11      0.026
   6    8    9   12      0.026
   2    1    6    7      0.026
   2    1    6    8    179.974
   5    1    6    7    179.974
   5    1    6    8      0.026