Fig. 9: NBO analysis of the 3D PDPR configuration.
From: Orientation affects hydrogen bonding cooperativity in polyproline II helical bundles
A Mean occupancy (q) of the corresponding σ*(NH/CαHα) orbitals and B mean stabilization energy (E(2)) of the corresponding n(O)/σ(CO)/π(CO)→σ*(NH/CαHα) electron delocalization for each CO···HN (squares), CO···HαCα front (circles), CO···HαCα inner (triangles) and CO···HαCα outer (inverted triangles) H-bond/interaction between parallel PPII helices of the 3D PDPR configuration. Dark purple for the direct growth direction and light purple for the reverse.
