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. Author manuscript; available in PMC: 2010 Oct 11.
Published in final edited form as: J Phys Chem B. 2008 May 8;112(18):5803–5812. doi: 10.1021/jp710136c

Table 3.

AIM charge distributions for selected ξ conformations

ξ = 0° ξ = 81° ξ = 31°
N1 −1.014 −1.001 −1.012
H2 0.366 0.368 0.369
C3 0.365 0.367 0.366
H4 0.052 0.044 0.047
H5 0.052 0.041 0.051
C6 1.503 1.493 1.501
O7 −1.208 −1.199 −1.203
H8 0.366 0.370 0.365
O9 −1.122 −1.121 −1.124
H10 0.641 0.064 0.641