. Author manuscript; available in PMC: 2023 Jun 15.

Published in final edited form as: J Chem Theory Comput. 2022 May 10;18(6):3654–3670. doi: 10.1021/acs.jctc.2c00230

Table 7.

Charges, RRMS, and Molecular Dipole/Quadrupole Moments of Adenine Fitted with Three Electrostatic Models^a

	RESP	RESP-ind	RESP-perm	QM
		Charges/a.u.
N1^b	−0.7086	−2.0082	−0.0586
C2^b	0.4549	1.6084	−0.1038
H2^b	0.0770	0.3283	0.0701
N3^b	−0.7256	−2.5767	−0.1907
C4^b	0.6413	2.4364	0.1796
C5^b	0.0209	0.0431	0.1477
C6^b	0.6856	2.2390	0.4396
N6^b	−0.9046	−2.2041	−1.4981
HN6^b	0.4054	0.7019	0.5695
N7^b	−0.5608	−1.7370	−0.0397
C8^b	0.2693	1.2954	−0.0643
H8^b	0.1199	0.4007	−0.1734
N9^b	−0.5699	−1.9989	−0.3756
HN9^b	0.3898	0.7698	0.5283
		RRMS
	0.1263	0.1661	0.1043
	Dipole Moments/Debye
μ	2.5562	2.5856	2.4726	2.4994
	Quadrupole Moments/Debye Angstroms
Q_xx	12.3287	12.0435	12.5849	12.7410
Q_yy	−5.7358	−6.0081	−5.6209	−6.0143
Q_zz	−6.5930	−6.0354	−6.9640	−6.7266

See Table 1 for notation.

The atom names are from the adenine obtained from Protein Data Bank (ligand ID: ADE).