Crystallographic and Computational Study of Purine: Caffeine Derivative

Table 3

Selected geometrical values of the experimentally and molecular mechanics obtained structures of the compound.

Angles (°)	Exp.	M.M.	Bond length (Å)	Exp.	M.M.
C9–S1–C10	89.47(13)	89.43	S1–C9	1.715(3)	1.810
C6–N7–C8	104.6(2)	103.15	N7–C6	1.410(3)	1.436
C1–N4–C8	102.1(2)	102.82	O1–C3	1.216(3)	1.212
C1–N5–C2	119.4(2)	118.81	N1–C18	1.493(3)	1.489
C9–N1–C11	112.1(2)	111.37	S1–C10	1.723(3)	1.809
N1–C18–C19	111.6(2)	115.07	C6–C3	1.415(4)	1.355
C10–C11–C12–C13	62.4(6)	5.38	N3–N2	1.396(3)	1.354
N5–C1–C6–N7	179.2(7)	179.03	C17–C12	1.394(4)	1.349
C10–C11–N1–C18	170.1(7)	104.36	C2–O2	1.230(3)	1.210
C11–C12–C13–C14	179.0(8)	179.76	N6–C5	1.458(4)	1.452
C11–C12–C17–C16	179.6(9)	179.74	C19–C20	1.531(4)	1.538