. Author manuscript; available in PMC: 2019 Dec 15.

Published in final edited form as: J Comput Chem. 2018 Dec 15;39(32):2624–2646. doi: 10.1002/jcc.25709

Table 6.

Optimized electrostatic parameters for the 2’-hydroxyl group.

Parameter	C2’	H2’’	O2’	H2’	LP ^a
q_A (e) ^b	1.934	0.100	1.375	0.260	−0.180
q_D (e)^c	−1.934		−1.375
α (Å³)	1.242		0.628
Thole factor	1.103		0.181

There are two lone pairs (LP) attached to each O2’ atom that carry the O2’ partial atomic charge.

Charge on the indicated atom and

the Drude oscillator attached to that atom.