Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer

Table 2

Structural parameters of atrazine calculated using the B3LYP/6-31+(d, p) level and available experimental data.

Parameters	Bond length (Å)		Parameters	Bond angle (°)
	Calculating data	Experimental data [29]		Calculating data	Experimental data [29]
N1-C4	1.47	1.49	N1-C4-C6	116.1	110.5
C4-C7	1.54	1.50	C4-C7-C10	113.1	112.7
C7-C10	1.53	1.51	C7-C10-N13	111.6	112.6
C10-N13	1.46	1.47	C10-N13-C15	113.9	111.8
N13-C15	1.46	1.47	N13-C15-C18	111.5	112.8
C15-C18	1.53	1.52	C15-C18-C21	113.0	113.5
C18-C21	1.53	1.50	C18-C21-C24	113.1	108.6
C21-C24	1.53	1.53	C21-C24-N27	110.8	109.5
C24-N27	1.47	1.49