Table 5: Calculated bond angles (in degrees) for the α-carbon atoms of the dipeptides; the gas phase values are given in brackets.

Dipeptides -carbon atoms C3 -carbon atoms C7
N5–C3–C2N5–C3–C4C2–C3–C4N6–C7–C8N6–C7–C9C9–C7–C8

Sec-Val113.4 (114.5)110.9 (110.4)111.5 (110.9)113.7 (113.5)112.9 (113.5)110.3 (110.2)
Sec-Leu113.3 (114.2)110.8 (110.6)111.5 (111.0)112.9 (113.3)112.1 (112.8)109.2 (109.8)
Sec-Asp113.6 (114.6)110.8 (109.0)111.5 (110.6)114.1 (111.9)111.6 (112.6)109.9 (110.1)
Sec-Ser113.4 (114.5)110.7 (110.2)111.5 (110.8)110.6 (109.5)110.7 (110.9)111.3 (111.7)
Sec-Gln113.6 (114.3)110.6 (110.6)111.5 (110.9)112.6 (113.5)109.2 (109.9)111.0 (110.7)
Sec-His113.6 (114.5)110.6 (110.2)111.5 (110.9)108.8 (108.3)110.6 (111.2)113.5 (113.0)
Sec-Pyl113.3 (114.4)110.9 (110.5)111.5 (110.8)113.7 (113.1)111.3 (112.8)109.5 (111.9)

Average113.5 (114.4)110.8 (110.2)111.5 (110.8)112.3 (111.9)111.2 (112.0)110.7 (111.1)
MDa0.2 (0.2)0.2 (1.2)0.0 (0.2)3.5 (3.6)2.0 (2.1)2.8 (1.9)

Maximum deviation from average values.