Table 1.

The computed bond lengths (Å) of 2A3M5NP molecule at DFT/B3LYP 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets.

Bond length (Å)	Theoretical			Experimental[a]
	6-311G (d,p)	6-311G++(d,p)	cc-pVTZ
N1–C2	1.343	1.343	1.340	1.35
N1–C6	1.328	1.328	1.325	1.34
C2–C3	1.424	1.424	1.420	1.41
C2–N7	1.364	1.364	1.361	1.31
C3–C4	1.379	1.379	1.376	1.34
C3–C10	1.504	1.504	1.501	-
C4–C5	1.397	1.398	1.394	1.40
C4–H14	1.082	1.082	1.080	0.93
C5–C6	1.389	1.390	1.386	1.33
C5–N15	1.458	1.457	1.455	1.44
C6–H18	1.083	1.083	1.080	0.93
N7–H8	1.007	1.007	1.005	0.88
N7–H9	1.005	1.005	1.002	0.87
C10–H11	1.095	1.095	1.093	-
C10–H12	1.090	1.090	1.088	-
C10–H13	1.096	1.096	1.094	-
N15–O16	1.226	1.228	1.225	1.22
N15–O17	1.227	1.229	1.226	1.25

^aRef [19].