Table 4. ω and ω′ Rotamer Distributions of Compounds 1–9 Using HREX MD (10 ns)^a.

	ω (O5–C5–C6–O6) population (%)						ω′ (O5′–C5′–C6′–O6′) population (%)
	gt		gg		tg		gt		gg		tg
compound	expt.b	calc.	expt.	calc.	expt.	calc.	expt.	calc.	expt.	calc.	expt.	calc.
1	45	44.6	49	54.4	6	1.0	54	63.3	38	31.2	8	5.5
2	60	57.0	35	41.9	5	1.1	51	45.6	41	50.0	8	4.4
3	48	48.1	46	51.7	6	0.2	55	60.5	36	33.0	9	6.5
4	35	35.3	57	64.5	8	0.3	44	54.6	47	40.3	9	5.1
5	50	56.8	43	42.8	7	0.4	66	55.1	3	1.9	31	43.0
6	55	59.3	7	15.0	38	25.7	46	61.7	45	32.0	9	6.3
7	65	70.5	7	9.6	28	19.9	52	51.0	40	42.6	8	6.4
8	57	50.5	6	19.6	37	29.9
9	63	64.7	4	4.7	33	30.6

^aDistributions are binned from 0 to 120° for gt, from −120 to 0° for gg, and from 120 to 180° and −120 to −180° for tg rotamers in the interval from −180 to 180°.

^bExpt., experimental; calc., calculated.