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(S)-1-Benzyl-3-pyrrolidinecarboxylic Acid
(S)-1-Benzyl-3-pyrrolidinecarboxylic Acid ID: CHH16014
CAS:161659-80-9
Supplier:ChemiK Co.,Ltd.

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SMILES:N1(C[C@H](CC1)C(=O)O)Cc1ccccc1	
FORMULA: C12H15NO2
MASS: 205.2530
EXACT MASS: 205.1102787
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    1.2108     1.2108     0.7483     0.0000 
   C   5    0.7483     1.2108     1.2108     0.7484     0.0000 
   C   6    1.9363     1.3335     0.7483     1.3335     1.9363     0.0000 
   O   7    2.4931     2.0029     1.2961     1.5628     2.2904     0.7483 
   O   8    2.2904     1.5629     1.2961     2.0030     2.4932     0.7483 
   C   9    0.7484     1.3335     1.9363     1.9364     1.3335     2.6342 
   C  10    1.2961     2.0030     2.4931     2.2904     1.5629     3.2293 
   C  11    1.4966     2.2422     2.5296     2.1117     1.3743     3.2754 
   C  12    2.2448     2.9901     3.2473     2.7633     2.0574     3.9872 
   C  13    2.6980     3.4408     3.8090     3.4058     2.6704     4.5571 
   C  14    2.5922     3.2899     3.7849     3.5194     2.7722     4.5240 
   C  15    1.9798     2.6286     3.1904     3.0347     2.3110     3.9111 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.2961     0.0000 
   C   9    3.2293     2.8842     0.0000 
   C  10    3.7463     3.5657     0.7483     0.0000 
   C  11    3.6645     3.7467     1.2961     0.7483     0.0000 
   C  12    4.3261     4.4847     1.9798     1.2960     0.7482     0.0000 
   C  13    4.9606     4.9865     2.2449     1.4966     1.2961     0.7483 
   C  14    5.0213     4.8520     1.9798     1.2961     1.4966     1.2961 
   C  15    4.4639     4.1792     1.2960     0.7483     1.2961     1.4966 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.7483     0.0000 
   C  15    1.2962     0.7484     0.0000 



ATOMIC CHARGES
   N   1   -0.2684374279
   C   2    0.0836787706
   C   3    0.1206694246
   C   4    0.0299953740
   C   5    0.0729975267
   C   6    0.3657257950
   O   7   -0.2456166685
   O   8   -0.2456166685
   C   9    0.0991568626
   C  10   -0.0061414885
   C  11   -0.0029175365
   C  12   -0.0002787537
   C  13   -0.0000189196
   C  14   -0.0002787537
   C  15   -0.0029175365


BOND ANGLES
   2    1    5   C3   N3   C3    108.004
   2    1    9   C3   N3   C3    125.996
   5    1    9   C3   N3   C3    126.000
   1    2    3   N3   C3   C3    107.996
   2    3    4   C3   C3   C3    108.006
   2    3    6   C3   C3  Cac    126.001
   4    3    6   C3   C3  Cac    125.993
   3    4    5   C3   C3   C3    107.994
   1    5    4   N3   C3   C3    107.999
   7    6    8 O.co2  Cac O.co2    120.000
   3    6    7   C3  Cac O.co2    119.998
   3    6    8   C3  Cac O.co2    120.002
   1    9   10   N3   C3  Car    119.994
   9   10   11   C3  Car  Car    120.005
   9   10   15   C3  Car  Car    119.990
  11   10   15  Car  Car  Car    120.005
  10   11   12  Car  Car  Car    119.998
  11   12   13  Car  Car  Car    120.007
  12   13   14  Car  Car  Car    119.995
  13   14   15  Car  Car  Car    120.001
  10   15   14  Car  Car  Car    119.994


TORSION ANGLES
   5    1    2    3      0.026
   9    1    2    3    179.974
   1    2    3    4      0.026
   1    2    3    6    179.974
   2    3    4    5      0.026
   6    3    4    5    179.974
   3    4    5    1      0.026
   2    1    5    4      0.026
   9    1    5    4    179.974
   2    3    6    7    179.974
   2    3    6    8      0.026
   4    3    6    7      0.026
   4    3    6    8    179.974
   1    9   10   11      0.026
   1    9   10   15    179.974
   9   10   11   12    179.974
  15   10   11   12      0.026
  10   11   12   13      0.026
  11   12   13   14      0.026
  12   13   14   15      0.026
  13   14   15   10      0.026
   9   10   15   14    179.974
  11   10   15   14      0.026
   2    1    9   10    179.974
   5    1    9   10      0.026


CHIRAL ATOMS
   5    1    9   10      0.026