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. 2020 Jul 2;11(29):7722–7729. doi: 10.1039/d0sc02508a

NBO analysis of the C–H bonds in c(Gly–l-Pro) at the BMK/6-31+g(d) level.

c(Gly–l-Pro) Proton Bond order Electron occupancy of Inline graphic C–H Bond length (Å)
C–H1 0.961 0.02580 1.10573
C–H2 0.986 0.00812 1.0936
C–H3 0.976 0.02115 1.10375