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Azepan-4-one |
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ID: API-28859 CAS:105416-56-6 Supplier:APIchem SMILES:N1CCC(=O)CCC1 ChemMol.com FORMULA: C6H11NO
MASS: 113.1576
EXACT MASS: 113.0840640
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.5231 0.0000
C 3 2.7444 1.5229 0.0000
C 4 3.4221 2.7443 1.5230 0.0000
C 5 3.4221 3.4221 2.7444 1.5231 0.0000
C 6 2.7443 3.4221 3.4222 2.7444 1.5230 0.0000
C 7 1.5229 2.7444 3.4222 3.4222 2.7444 1.5230
O 8 4.9186 4.0479 2.5791 1.5229 2.5791 4.0480
C 7 O 8
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C 7 0.0000
O 8 4.9186 0.0000
ATOMIC CHARGES
N 1 -0.2175819251
C 2 0.0964454406
C 3 0.0832622318
C 4 0.1521490676
C 5 0.0660304847
C 6 0.0265507280
C 7 0.0891543072
O 8 -0.2960103349
BOND ANGLES
7 1 2 C3 N3 C3 128.574
1 2 3 N3 C3 C3 128.572
8 4 5 O2 C2 C3 115.713
4 5 6 C2 C3 C3 128.571
2 1 7 C3 N3 C3 128.574
5 4 8 C3 C2 O2 115.713
TORSION ANGLES
7 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 8 179.974
3 4 5 6 0.026
8 4 5 6 179.974
4 5 6 7 0.026
5 6 7 1 0.026
2 1 7 6 0.026
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