Table 2.

Internuclear distances calculated from NOESY spectrum in CDCl₃, at a mixing time of 3 s, compared with computed boat and chair geometries.

Nai	Nj	rijb	rij(boat)c		rij(chair)c
2	3	2.06	2.34	0.08d	2.36	0.09d
2	7	3.97	5.20	1.52	3.92	0.00
2	13β	2.30	2.50	0.04	2.53	0.05
2	15α	3.70	4.44	0.55	5.31	2.59
2	3OH	2.56	2.87	0.09	2.74	0.03
2	4β	3.68	4.23	0.30	4.26	0.34
2	W	2.99
3	3OH	2.11	2.75	0.41	2.24	0.02
3	4α	1.77	2.25	0.24	2.29	0.27
3	4β	3.06	2.91	0.02	2.91	0.02
3	W	2.84
7	10	3.72	4.13	0.17	4.14	0.17
7	13α	2.11	2.20	0.01	1.76	0.12
7	13β	2.42	3.92	2.25	2.39	0.00
7	7OH	2.21	2.20	0.00	2.28	0.00
10	11	2.09	2.90	0.65	2.54	0.20
10	16	3.10	2.96	0.02	3.03	0.01
11	2	2.91	4.16	1.57	3.57	0.44
11	15α	2.70	2.65	0.00	2.81	0.01
11	15β	2.44	2.35	0.01	2.61	0.03
11	3OH	2.53	2.79	0.07	2.37	0.02
11	4β	1.97	4.13	4.65	2.46	0.24
11	W	3.14
14	13α	2.87	3.04	0.03	3.10	0.05
14	7OH	2.98	3.67	0.48	3.58	0.37
13α	13β	1.76	1.87	0.01	1.88	0.01
15α	15β	2.00	1.81	0.03	1.80	0.04
15α	15OH	2.46	2.24	0.05	2.71	0.06
15α	4β	2.35	1.89	0.21	1.91	0.20
15α	W	2.93
15β	15OH	2.59	2.29	0.09	2.78	0.04
15β	4β	2.98	3.32	0.11	3.23	0.06
15β	W	3.22
3OH	4β	2.45	2.91	0.22	3.37	0.84
4α	14	2.48	2.94	0.22	2.99	0.26
4α	4β	1.81	1.82	0.00	1.82	0.00
7OH	13α	2.49	4.36	3.52	2.60	0.01
7OH	15β	3.58	3.46	0.02	3.95	0.14
			χ2e	17.64		6.73
			(σ)e	(0.74)		(0.46)

^aHydrogen nucleus.

^bInternuclear distance in Å computed from NOESY crosspeaks using Equations (1) and (2) (green indicates distances to the bound water molecule).

^cPredicted estimates for internuclear distances using AM1 computations.

^dMean deviation squared.

^eChi squared based on 33 distances in Ų, and s is the standard deviation in Š(red and blue highlights the largest contributor to the chi squared of boat and chair conformations, respectively).