Table 3.

Selected bond angles (°) by X-ray and theoretical calculations (B3LYP/6-31G*).

Atom 1	Atom 2	Atom 3	Angle (°)
			X-ray	B3LYP/6-31G*
C6	C1	N	118.90	118.46
C6	C1	C2	124.11	122.55
N	C1	C2	116.99	117.37
H2	C2	C3	122.50	119.45
H2	C2	C1	120.51	120.82
C3	C2	C1	118.99	119.10
C4	C3	O	123.31	122.72
H4	C4	C3	120.31	119.88
H4	C4	C5	118.98	118.94
C3	C4	C5	120.71	118.06
H5	C5	C6	119.20	119.87
H5	C5	C4	120.66	119.74
C6	C5	C4	120.14	119.28
H6	C6	C5	119.39	120.13
H6	C6	C1	123.00	120.91
C5	C6	C1	117.60	119.28
H	O	C3	109.00	110.55
O2	N	O1	123.70	122.07
O2	N	C1	119.09	117.04
O1	N	C1	117.20	117.03