SMILES:N1(C/C(=C\C#N)CCC1)C(=O)OC(C)(C)C	

FORMULA: C12H18N2O2
MASS: 222.2835
EXACT MASS: 222.1368278
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8543     0.0000 
   C   3    2.5584     1.7041     0.0000 
   C   4    1.4805     0.8538     1.4816     0.0000 
   C   5    2.2611     1.4789     0.8581     0.8559     0.0000 
   C   6    0.8483     1.4732     3.0737     1.7052     2.5611     0.0000 
   C   7    1.4741     1.7002     2.9549     1.4733     2.2576     0.8537 
   C   8    1.7074     1.4764     2.2629     0.8521     1.4819     1.4784 
   N   9    3.1040     2.2829     0.8516     2.2740     1.7090     3.7391 
   C  10    0.8558     1.5018     3.1030     2.2753     2.9805     1.4556 
   O  11    1.4777     2.2719     3.9292     2.9573     3.7297     1.6683 
   O  12    1.4769     1.7412     3.0065     2.5947     3.1235     2.2389 
   C  13    2.2578     2.5962     3.7820     3.4495     3.9633     2.9318 
   C  14    2.9582     3.1186     3.9916     3.9589     4.3364     3.7011 
   C  15    2.5606     3.1078     4.4872     3.9355     4.5563     3.0449 
   C  16    2.0387     2.0913     3.0166     2.9249     3.3073     2.8455 

              C   7      C   8      N   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8508     0.0000 
   N   9    3.7326     3.0897     0.0000 
   C  10    2.2431     2.5626     3.4799     0.0000 
   O  11    2.5215     3.0566     4.3320     0.8529     0.0000 
   O  12    2.9503     3.0942     3.1739     0.8525     1.4814     0.0000 
   C  13    3.7075     3.9252     3.8379     1.4763     1.7101     0.8550 
   C  14    4.4313     4.5428     3.8612     2.2585     2.5655     1.4812 
   C  15    3.8848     4.2669     4.6264     1.7048     1.4806     1.4812 
   C  16    3.5028     3.5371     3.0030     1.5057     2.1016     0.6560 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.8553     0.0000 
   C  15    0.8554     1.4815     0.0000 
   C  16    0.8527     1.0378     1.6938     0.0000 



ATOMIC CHARGES
   N   1   -0.2422121920
   C   2    0.1199080572
   C   3    0.1004923455
   C   4   -0.0140756403
   C   5    0.0711719742
   C   6    0.0973789269
   C   7    0.0260421387
   C   8    0.0261581557
   N   9   -0.1908300223
   C  10    0.4048831997
   O  11   -0.2261886374
   O  12   -0.4417828642
   C  13    0.1378300011
   C  14    0.0437415191
   C  15    0.0437415191
   C  16    0.0437415191


BOND ANGLES
   4    8    7   C2   C3   C3    119.808
   8    7    6   C3   C3   C3    120.312
   5    3    9   C2   C1   N1    176.747
   9    3    5   N1   C1   C2    176.747
   3    5    4   C1   C2   C2    119.634
  12   10   11   O3   C2   O2    120.609
  11   10   12   O2   C2   O3    120.609
  10   12   13   C2   O3   C3    119.681
  15   13   14   C3   C3   C3    120.002
  16   13   14   C3   C3   C3     74.828
  14   13   15   C3   C3   C3    120.002
  16   13   15   C3   C3   C3    165.171
   7    8    4   C3   C3   C2    119.808
   8    4    2   C3   C2   C3    119.874
  14   13   16   C3   C3   C3     74.828
  15   13   16   C3   C3   C3    165.171


TORSION ANGLES
   4    8    7    6      0.026
   4    2    1   10    179.974
   4    2    1    6      0.026
   2    1   10   11    179.974
   2    1   10   12      0.026
   6    1   10   11      0.026
   6    1   10   12    179.974
   9    3    5    4    179.974
   5    4    2    1    179.974
   8    4    2    1      0.026
   1   10   12   13    179.974
  11   10   12   13      0.026
   3    5    4    2      0.026
   3    5    4    8    179.974
  10   12   13   14    179.974
  10   12   13   15      0.026
  10   12   13   16    179.974
   7    6    1    2      0.026
   7    6    1   10    179.974
   8    7    6    1      0.026
   7    8    4    2      0.026
   7    8    4    5    179.974


CHIRAL ATOMS
   N     1 is chiral: counterclockwise
   C    13 is chiral: counterclockwise