Table 5.

Angle potential functions and their parameters (third section of data scheme, cf. Figure 5), where i and k are the interaction sites that are bond to the interaction site j, such that i, j and k form the bond angle Θ, r_ij is the distance between the interaction sites i and j, r_jk is the distance between the interaction sites j and k.

ID3	function	p1	p2	p3	p4	p5	p6	p7	p8	p9
1	$\frac{l_2}{2}{\left(\mathrm{\Theta }{-\mathrm{\Theta }}_0\right)}^2$	l2	Θ0	—	—	—	—	—	—	—
2	$\begin{array}{c}{l}_2{\left(\mathrm{\Theta }{-\mathrm{\Theta }}_0\right)}^2+l_3{\left(\mathrm{\Theta }{-\mathrm{\Theta }}_0\right)}^3+l_4{\left(\mathrm{\Theta }{-\mathrm{\Theta }}_0\right)}^4+\hfill \\ k_2\left(r_{ij}-r_1\right)\left(r_{jk}-r_2\right)+N_1\left(r_{ij}-r_1\right)\left(\mathrm{\Theta }{-\mathrm{\Theta }}_0\right)+\hfill \\ N_2\left(r_{jk}-r_2\right)\left(\mathrm{\Theta }{-\mathrm{\Theta }}_0\right)\hfill \end{array}$	l2	l3	l4	Θ0	k2	r1	r2	N1	N2
3	$c\frac{{\left(cos\mathrm{\Theta }-co{s\mathrm{\Theta }}_0\right)}^2}{2}$	Θ0	c	—	—	—	—	—	—	—