The calculated bond lengths, bond angles and dihedral angles
for Schiff-base were using the semi-empirical (PM3, AM1 and MNDO) methods at geometry optimization (0.001 Kcal / mol), Table-4.
The calculated inter-atomic bond lengths di (i= 1 to 14) and dihedral angles
[[theta].sub.i], (i= 1 to 3) (Figure 3), and their optimized values are summarized in Table 1 and Table 2 respectively.
It can be seen from Figure 3 that although dihedral angles
of point on saddle weld differ from each other, they all have certain relationship with pose angle.
The process of the theoretical modeling of the molecules has initially been realized by using the potential energy surface scanning method for the selected dihedral angles
of each molecule, thus obtaining the lowest energy conformers in the gas phase, and the resulting optimized conformers are given in Scheme 1.
Table 1: Selected bond lengths ([Angstrom]) and dihedral angles
([degrees]) of MS3, TY3, and TY6.
The more important dihedral angles
observed in dehydrated lisinopril are 175.7(4)[degrees] (C14-C15-C16-C17), 179.6(2)[degrees] (C9-C8-C7-C1), -5.2(3)[degrees] (N22-C26-C27-O28), -76.8(1)[degrees] (O21-C20-C14-N13), 0.26(1)[degrees] (O21-C20-N22-C26), -69.3(2)[degrees] (C16-C17-C18-N19), and -17.5(4)[degrees] (N13-C9-C10-O11).
We compared the catalytic intermediate structures and the dihedral angles
between the PLP pyridine ring and the internal and external amino groups of Lys216 and alanine of ToCDS (Figure 6 and Table 2).
Statistical surveys of peptide bond geometrical parameters (bond and dihedral angles
) were performed on ensembles of protein structures reported in the PDB (release of March 2016).
We claim that all the dihedral angles
of P are submultiples of [pi].
Let P be a hyperbolic Coxeter polytope which is a polytope in hyperbolic space whose dihedral angles
are submultiples of n.
5b), their most prefered dihedral angles
([phi]) are 140[degrees] and 230[degrees], respectively, at which the 1,3-allylic strain with the C14-methyl group is minimized.
The variables [[sigma].sub.1], [[sigma].sub.2], ..., [[sigma].sub.m] represent the m dihedral angles