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. Author manuscript; available in PMC: 2007 Sep 19.
Published in final edited form as: J Comput Chem. 2001 Aug;22(11):1125–1137. doi: 10.1002/jcc.1072

TABLE I.

EA-ESP Charges (a.u.) for the α- and β-Anomers of 1–3.

Atom 1α 1β 2α 2β 3α 3β 〈overall〉
C1 0.28 (0.17)a 0.48 (0.16) 0.45 (0.11) 0.36 (0.15) 0.36 (0.17) 0.49 (0.14) 0.40 (0.15)
C2 0.16 (0.11) 0.09 (0.11) 0.07 (0.12) 0.03 (0.13) 0.22 (0.11) 0.15 (0.10) 0.12 (0.11)
C3 0.39 (0.13) 0.40 (0.12) 0.41 (0.12) 0.41 (0.11) 0.44 (0.13) 0.42 (0.11) 0.41 (0.12)
C4 0.22 (0.14) 0.21 (0.14) 0.27 (0.14) 0.32 (0.14) 0.06 (0.16) 0.12 (0.12) 0.20 (0.14)
C5 0.17 (0.16) 0.12 (0.15) 0.24 (0.16) 0.09 (0.17) 0.23 (0.16) 0.12 (0.12) 0.16 (0.15)
C6 0.37 (0.10) 0.42 (0.10) 0.28 (0.10) 0.31 (0.12) 0.36 (0.10) 0.41 (0.08) 0.36 (0.10)
Cme 0.12 (0.04) 0.13 (0.04) 0.18 (0.04) 0.10 (0.03) 0.11 (0.03) 0.15 (0.03) 0.13 (0.03)
O1 −0.41 (0.04) −0.44 (0.03) −0.52 (0.03) −0.40 (0.03) −0.42 (0.03) −0.46 (0.03) −0.44 (0.03)
O2 −0.67 (0.03) −0.69 (0.03) −0.70 (0.02) −0.66 (0.02) −0.71 (0.02) −0.70 (0.02) −0.69 (0.02)
O3 −0.73 (0.03) −0.73 (0.03) −0.76 (0.02) −0.74 (0.02) −0.75 (0.03) −0.72 (0.03) −0.74 (0.03)
O4 −0.71 (0.03) −0.73 (0.03) −0.75 (0.03) −0.74 (0.03) −0.68 (0.04) −0.70 (0.03) −0.72 (0.03)
O5 −0.53 (0.08) −0.51 (0.08) −0.52 (0.05) −0.39 (0.07) −0.54 (0.07) −0.46 (0.06) −0.49 (0.07)
O6 −0.71 (0.03) −0.73 (0.03) −0.70 (0.03) −0.71 (0.04) −0.73 (0.03) −0.73 (0.03) −0.72 (0.03)
H1 0.10 (0.03) 0.02 (0.03) 0.08 (0.03) 0.01 (0.04) 0.07 (0.03) 0.01 (0.03) 0.05 (0.03)
H2 0.06 (0.03) 0.06 (0.02) 0.05 (0.02) 0.07 (0.02) 0.05 (0.03) 0.07 (0.02) 0.06 (0.02)
H3 −0.01 (0.03) −0.01 (0.02) −0.01 (0.02) −0.02 (0.02) −0.03 (0.03) −0.04 (0.03) −0.02 (0.03)
H4 0.03 (0.03) 0.03 (0.03) 0.03 (0.03) 0.02 (0.03) 0.05 (0.03) 0.05 (0.02) 0.04 (0.03)
H5 0.04 (0.03) 0.02 (0.03) 0.03 (0.03) 0.03 (0.03) −0.01 (0.04) −0.01 (0.03) 0.02 (0.03)
H61 −0.01 (0.04) −0.02 (0.03) 0.01 (0.03) 0.01 (0.05) 0.01 (0.04) −0.01 (0.03) 0.00 (0.04)
H62 −0.01 (0.04) −0.01 (0.04) 0.01 (0.04) 0.01 (0.04) −0.01 (0.04) −0.02 (0.03) −0.01 (0.04)
Hmeb 0.04 (0.01) 0.03 (0.01) 0.02 (0.02) 0.04 (0.01) 0.04 (0.01) 0.03 (0.01) 0.04 (0.01)
HO2 0.42 (0.03) 0.45 (0.02) 0.46 (0.02) 0.45 (0.02) 0.43 (0.02) 0.44 (0.02) 0.44 (0.02)
HO3 0.44 (0.02) 0.44 (0.03) 0.45 (0.02) 0.45 (0.02) 0.45 (0.02) 0.44 (0.03) 0.45 (0.02)
HO4 0.44 (0.03) 0.45 (0.03) 0.45 (0.02) 0.44 (0.02) 0.45 (0.03) 0.46 (0.03) 0.45 (0.03)
HO6 0.43 (0.02) 0.44 (0.02) 0.43 (0.02) 0.44 (0.02) 0.44 (0.02) 0.44 (0.02) 0.44 (0.02)
a

Standard deviations in parenthesses.

b

Average value for the methyl hydrogen atoms.