. Author manuscript; available in PMC: 2013 May 20.

Published in final edited form as: J Chem Theory Comput. 2008 Oct 14;4(10):1718–1732. doi: 10.1021/ct8000766

Table 2.

Gas-Phase Partial Charges of 2-AMP Calculated by PM3 (Mulliken Population Analysis) and PDDG/PM3.

Atom	PM3(G03)	PM3(MOPAC)	PDDG/PM3(MOPAC)
C1	−0.1310	−0.1309	−0.1316
C2	−0.1067	−0.1067	−0.1647
N3	−0.0382	−0.0382	−0.0274
C4	−0.1095	−0.1094	−0.1664
C5	−0.1085	−0.1085	−0.1581
N6	−0.0239	−0.0239	−0.0211
H7	0.1344	0.1344	0.1814
H8	0.1319	0.1319	0.1798
H9	0.1316	0.1316	0.1789
C10	−0.0569	−0.0569	−0.1491
H11	0.0677	0.0677	0.1151
H12	0.0830	0.0830	0.1296
N13	−0.0282	−0.0282	−0.0928
H14	0.0301	0.0301	0.0665
H15	0.0242	0.0242	0.0598