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(6R,7R)-7-Amino-8-oxo-3-(1-propenyl)-5-thia-1-azabicyclo[4.2. 0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-Amino-8-oxo-3-(1-propenyl)-5-thia-1-azabicyclo[4.2. 0]oct-2-ene-2-carboxylic acid ID: API-9313
CAS:120709-09-3
Supplier:APIchem

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SMILES:[C@H]1(C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/C)N	ChemMol.com
FORMULA: C10H12N2O3S
MASS: 240.2789
EXACT MASS: 240.0568633
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7417     0.0000 
   C   3    0.7416     1.0489     0.0000 
   N   4    1.0457     0.7371     0.7417     0.0000 
   C   5    1.7695     1.4242     1.2815     0.7384     0.0000 
   C   6    2.1556     2.0211     1.4829     1.2840     0.7423     0.0000 
   C   7    2.0256     2.1545     1.2840     1.4828     1.2837     0.7417 
   S   8    1.4320     1.7744     0.7406     1.2853     1.4834     1.2876 
   C   9    2.3085     1.7682     1.9603     1.2829     0.7416     1.2821 
   O  10    2.3415     1.6525     2.2260     1.4842     1.2868     1.9635 
   O  11    3.0031     2.5017     2.5666     1.9593     1.2852     1.4820 
   C  12    2.8900     2.6894     2.2257     1.9627     1.2873     0.7429 
   C  13    3.3943     3.3083     2.6767     2.5713     1.9660     1.2872 
   C  14    4.1090     3.9686     3.4024     3.2360     2.5746     1.9662 
   O  15    1.3712     0.7425     1.7914     1.3670     1.9058     2.5982 
   H  16    0.7458     1.4875     1.0576     1.6638     2.3178     2.5208 
   H  17    1.0459     1.6584     0.7458     1.4875     1.9675     1.9734 
   N  18    0.7521     1.1884     1.4802     1.7391     2.4769     2.9056 

              C   7      S   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    0.7445     0.0000 
   C   9    1.9598     2.2250     0.0000 
   O  10    2.5705     2.6770     0.7449     0.0000 
   O  11    2.2238     2.6750     0.7392     1.2831     0.0000 
   C  12    1.2860     1.9666     1.4814     2.2264     1.2842     0.0000 
   C  13    1.4866     2.2311     2.2243     2.9692     1.9631     0.7428 
   C  14    2.2295     2.9740     2.6749     3.4021     2.2279     1.2872 
   O  15    2.8445     2.5138     1.9875     1.5770     2.7122     3.1901 
   H  16    2.1690     1.4419     2.9456     3.0612     3.5968     3.2605 
   H  17    1.4960     0.7515     2.6791     2.9717     3.2394     2.6871 
   N  18    2.7584     2.1154     2.9373     2.8270     3.6593     3.6369 

              C  13      C  14      O  15      H  16      H  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7429     0.0000 
   O  15    3.8668     4.4761     0.0000 
   H  16    3.6421     4.3816     2.0778     0.0000 
   H  17    2.9826     3.7255     2.3735     0.7416     0.0000 
   N  18    4.1458     4.8610     1.4802     0.9009     1.5571     0.0000 




ATOMIC CHARGES
   C   1    0.1481320512
   C   2    0.2437714457
   C   3    0.1048932150
   N   4   -0.2488918327
   C   5    0.1315304848
   C   6    0.0086338971
   C   7    0.0864469125
   S   8   -0.1206536485
   C   9    0.4009332711
   O  10   -0.2391543911
   O  11   -0.2391543911
   C  12   -0.0065313506
   C  13   -0.0260400639
   C  14    0.0306878919
   O  15   -0.2732847614
   H  16    0.0616312074
   H  17    0.0641820206
   N  18   -0.1271319579


BOND ANGLES
   2    1    3   C2   C3   C3     90.000
   2    1   16   C2   C3   HC    179.362
   2    1   18   C2   C3   N3    105.415
   3    1   16   C3   C3   HC     90.638
   3    1   18   C3   C3   N3    164.585
  16    1   18   HC   C3   N3     73.948
   1    2    4   C3   C2  Nam     90.000
   1    2   15   C3   C2   O2    134.995
   4    2   15  Nam   C2   O2    135.005
   1    3    4   C3   C3  Nam     89.652
   1    3    8   C3   C3   S3    150.098
   1    3   17   C3   C3   HC     89.362
   4    3    8  Nam   C3   S3    120.250
   4    3   17  Nam   C3   HC    179.015
   8    3   17   S3   C3   HC     60.735
   2    4    3   C2  Nam   C3     90.348
   2    4    5   C2  Nam   C2    149.702
   3    4    5   C3  Nam   C2    119.951
   4    5    9  Nam   C2  Cac    120.182
   6    5    9   C2   C2  Cac    119.544
   4    5    6  Nam   C2   C2    120.274
   5    6   12   C2   C2   C2    120.182
   7    6   12   C3   C2   C2    120.042
   5    6    7   C2   C2   C3    119.776
   6    7    8   C2   C3   S3    120.075
   3    8    7   C3   S3   C3    119.675
   5    9   10   C2  Cac O.co2    119.906
   5    9   11   C2  Cac O.co2    120.432
  10    9   11 O.co2  Cac O.co2    119.663
   6   12   13   C2   C2   C2    120.091
  12   13   14   C2   C2   C3    120.091


TORSION ANGLES
   3    1    2    4      0.026
   3    1    2   15    179.974
  16    1    2    4    179.974
  16    1    2   15      0.026
  18    1    2    4    179.974
  18    1    2   15      0.026
   4    5    9   10      0.026
   4    5    9   11    179.974
   6    5    9   10    179.974
   6    5    9   11      0.026
   1    2    4    3      0.026
   1    2    4    5    179.974
  15    2    4    3    179.974
  15    2    4    5      0.026
   4    3    1    2      0.026
   4    3    1   16    179.974
   4    3    1   18    179.974
   8    3    1    2    179.974
   8    3    1   16      0.026
   8    3    1   18      0.026
  17    3    1    2    179.974
  17    3    1   16      0.026
  17    3    1   18      0.026
   1    3    4    2      0.026
   1    3    4    5    179.974
   8    3    4    2    179.974
   8    3    4    5      0.026
  17    3    4    2      0.026
  17    3    4    5    179.974
   5    6   12   13    179.974
   7    6   12   13      0.026
   6   12   13   14    179.974
   1    3    8    7    179.974
   4    3    8    7      0.026
  17    3    8    7    179.974
   2    4    5    9      0.026
   2    4    5    6    179.974
   3    4    5    9    179.974
   3    4    5    6      0.026
   9    5    6   12      0.026
   9    5    6    7    179.974
   4    5    6   12    179.974
   4    5    6    7      0.026
  12    6    7    8    179.974
   5    6    7    8      0.026
   6    7    8    3      0.026


CHIRAL ATOMS
   6    7    8    3      0.026
   6    7    8    3      0.026