Table 3:

Average values for the χ angle for all the bases (pyr: O4’-C1’-N1-C2; pur: O4’-C1’-N9-C4. Syn: χ = 60 > χ > 80°; anti: = −115 > χ > 180°; high anti: = −60 > χ > −90°). Analysis performed using every 10^th frame of the five independent trajectories run (~53000 frames). Bold-underlined text is syn position.

	I-R			I-Rx			II-Ra			II-Rb			II-L			II-Lt
Base:	bsc0	bsc1	OL15	bsc0	bsc1	OL15	bsc0	bsc1	OL15	bsc0	bsc1	OL15	bsc0	bsc1	OL15	bsc0	bsc1	OL15
Chain 1
C 1	29.1	−81.4	4.3	30.5	−73.8	13.0	42.3	−123.7	11.8	46.5	−107.7	52.3	−54.8	−124.2	−88.2	−127.6	−143.4	−130.7
G 2	−95.0	−100.8	−96.5	−94.9	−96.7	−97.0	15.2	−37.0	4.1	45.9	−86.9	56.7	71.8	68.5	70.7	59.4	107.1	67.7
C 3	−123.0	−120.5	−112.3	−122.9	−120.9	−110.4	12.6	−110.8	37.9	44.1	−122.0	60.4	−150.5	−147.1	−132.9	−150.9	−154.3	−144.5
G 4	−105.0	−98.3	−98.4	−104.4	−97.4	−100.7	31.6	25.0	58.6	44.6	19.7	58.8	55.7	67.7	68.1	64.8	100.1	68.0
A 5	−119.2	−113.7	−105.3	−119.1	−113.5	−105.1	45.0	−29.9	43.0	44.1	−11.8	6.3	−52.9	−126.0	−39.5	−90.4	−98.9	−113.8
A 6	−121.6	−116.8	−112.4	−121.8	−116.8	−111.6	45.2	−12.5	40.1	44.8	−18.6	18.4	−29.3	46.6	70.0	70.1	37.3	70.2
T 7	−126.7	−120.2	−119.3	−126.8	−120.0	−117.6	50.1	−33.7	−1.0	49.8	−18.7	14.2	−79.2	−142.9	−104.1	−94.0	−138.6	−148.9
T 8	−123.8	−115.7	−115.1	−123.8	−114.3	−113.9	46.4	−32.3	53.5	46.6	−17.6	34.4	−52.0	45.3	29.9	32.9	31.9	67.0
C 9	−124.0	−110.8	−104.9	−123.9	−113.3	−105.0	40.9	−35.0	48.2	41.1	−21.2	54.2	−108.1	−140.1	−122.7	−102.1	−140.1	−139.8
G 10	−111.1	−106.7	−103.5	−111.2	−105.8	−106.9	45.6	6.3	59.0	45.2	57.8	58.1	40.5	105.3	67.6	25.0	84.8	68.1
C 11	−110.8	−113.0	−103.7	−110.9	−116.7	−103.7	47.2	−125.2	5.5	47.1	−119.7	36.2	−144.7	−142.7	−137.6	−139.2	−142.4	−145.2
G 12	−92.7	−102.2	−106.5	−95.0	−106.9	−92.5	32.7	−91.4	−13.2	38.3	−82.3	55.9	−26.8	−55.3	0.2	20.7	−57.7	38.5
Chain 2
C 13	29.4	−66.3	−12.2	28.6	−65.3	18.4	44.1	−123.5	26.9	46.6	−123.8	31.2	−40.8	−136.3	−68.4	−104.4	−139.1	−105.2
G 14	−95.0	−100.5	−97.3	−95.0	−99.6	−96.5	48.3	−42.3	38.4	47.1	−33.4	57.7	68.5	70.9	71.7	35.7	71.5	70.3
C 15	−123.4	−119.9	−111.7	−123.0	−118.9	−111.3	44.1	−98.9	51.2	43.9	−58.2	36.7	−150.8	−153.8	−137.5	−136.5	−146.0	−148.0
G 16	−104.4	−98.1	−98.7	−104.7	−99.8	−100.9	42.5	12.2	58.3	42.5	33.7	58.9	39.5	100.2	67.9	53.7	66.3	68.2
A 17	−119.1	−113.8	−105.5	−118.9	−113.2	−105.2	44.1	−0.7	41.3	45.1	23.6	27.0	−46.8	−94.9	−45.4	−37.3	−103.5	−111.7
A 18	−121.6	−116.9	−112.4	−121.7	−117.1	−111.5	45.5	−23.6	39.4	44.8	−2.1	21.6	−29.0	45.3	70.5	32.6	34.7	75.2
T 19	−126.8	−120.1	−119.3	−126.8	−120.2	−117.8	49.8	−31.1	19.4	49.6	−21.0	3.6	−105.5	−140.9	−100.4	−126.6	−137.0	−142.9
T 20	−123.6	−115.5	−115.1	−123.7	−115.5	−113.8	45.5	−60.7	42.6	45.2	−28.6	6.7	−63.3	44.9	31.0	15.8	28.5	31.1
C 21	−124.1	−111.5	−104.7	−124.0	−110.7	−104.8	15.9	−74.1	47.9	41.8	−26.6	38.0	−100.3	−139.9	−118.9	−147.4	−147.2	−138.4
G 22	−111.2	−105.8	−103.3	−111.2	−106.3	−107.1	16.9	17.7	47.7	45.4	−39.2	59.0	69.2	71.9	68.0	63.3	112.5	67.8
C 23	−110.5	−114.2	−103.2	−110.7	−113.4	−103.5	4.6	−122.8	−14.0	43.9	−114.5	54.0	−145.7	−142.0	−136.9	−148.8	−149.2	−144.4
G 24	−97.7	−103.1	−105.2	−89.6	−100.7	−97.0	13.0	−78.4	−28.4	37.7	−92.5	55.1	−20.6	−64.1	4.1	38.5	−56.7	28.7