Table 1.

DFT/B3LYP optimized geometrical parameters ^a for 5a–d.

Compounds	5a	5b	5c	5d
1-2	1,385	1.384	1.383	1.386
1-12	1.374	1.374	1.372	1.374
1-5	1.463	1.465	1.462	1.462
2-3	1.520	1.521	1.520	1.520
3-4	1.829	1.829	1.826	1.829
4-5	1.863	1.864	1.866	1.863
5-6	1.510	1.506	1.509	1.510
12-13	1.394	1.393	1.389	1.394
13-14	1,530	1.530	1.531	1.529
14-15	1.401	1.401	1.402	1.401
15-7′	1.352	1.352	1.352	1.353
1′-2′	1.396	1.396	1.396	1.397
1′-9′	1.354	1.354	1.354	1.354
2′-3′	1.457	1.457	1.457	1.457
3′-4′	1.362	1.362	1.362	1.362
4′-10′	1.454	1.454	1.454	1.454
5-H5	1.105	1.106	1.101	1.105
12-H12	1.020	1.020	1.020	1.020
14-H14	1.107	1.108	1.108	1.108
1-2-3	111.1	111.0	110.7	111.1
2-3-4	107.8	107.8	107.6	107.8
3-4-5	92.9	92.8	93.0	92.9
4-5-1	103.4	103.2	103.4	103.5
1-5-6	115.5	115.6	115.6	115.5
1-5-H5	109.5	109.5	108.4	109.6
2-1-12	118.1	118.2	119.5	118.1
1-12-H12	114.9	114.9	114.7	114.8
1-12-13	119,0	118.9	121.2	119.0
12-13-14	111.9	111.9	111.2	112.0
13-14-15	108.3	108.3	108.9	108.4
1′-2′-3′	115.4	115.4	115.4	115.4
2′-3′-4′	123.3	123.3	123.3	123.3
3′-4′-10′	118.6	118.6	118.5	118.5
4′-10′-9′	118.0	118.0	117.9	118.0
1-2-3-4	6.1	7.5	−13.9	6.5
2-3-4-5	−15.4	−17.0	18.6	−15.8
3-4-5-1	19.9	21.1	−17.9	20.0
H5-5-6-11	−12.6	−11.8	−0.7	−12.8
3-4-5-6	144.3	145.8	109.4	144.5
1-5-6-7	−136.1	−135.1	−122.1	−136.4
2-3-5-12	1.0	1.1	−0.9	−11.6
2-5-7′-6′	113.0	114.1	109.1	118.2
12-13-14-15	−158.1	−157.1	−161.7	−155.2
13-14-15-7′	−175.5	−174.8	−177.7	−174.9
14-15-7′-6′	178.5	178.2	176.8	179.2
7′-8′-9′-10′	0.0	0.0	0.4	0.1
10′-9′-1′-2′	0.0	0.1	0.0	0.0
1′-2′-3′-4′	0.1	0.2	0.6	0.1

^a Distances are in A˚ and angles in degrees.