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. Author manuscript; available in PMC: 2014 Nov 1.
Published in final edited form as: J Mol Model. 2013 Oct 2;19(11):5075–5087. doi: 10.1007/s00894-013-1990-x

Table 1.

Optimized atomic partial charges for atoms in the model structures 4 and 5

Acylphosphate 4 N-Phosphonosulfonimidate 5
Atom Type Charge Atom Type Charge
P1 PG1 1.30 P1 PG1 0.20
O2 OG2P1 −0.71 O2 OG2P1 −0.46
O3 OG303 −0.46 O3 OG303 −0.28
C4 CG331 −0.17 C4 CG331 −0.17
H5 HGA3 0.09 H5 HGA3 0.09
H6 HGA3 0.09 H6 HGA3 0.09
O7 OG2P1 −0.71 O7 OG2P1 −0.46
O8 OG305 −0.38 N8 NG2D1 −0.38
C9 CG2O2 0.34 C9 CG321 0.02
O10 OG2D1 −0.48 H10 HGA3 0.09
C11 CG331 −0.27 S11 SG3O2 0.12
H12 HGA3 0.09 O12 OG2P1 −0.42
H13 HGA3 0.09 C13 CG331 0.11
H14 HGA3 0.09 H14 HGA3 0.09
H15 HGA3 0.09 H15 HGA3 0.09
H16 HGA3 0.09
H17 HGA2 0.09
H18 HGA2 0.09
C19 CG331 −0.27
H20 HGA3 0.09
H21 HGA3 0.09
H22 HGA3 0.09