DJF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
B	O1	sing	1.37Å	1.53Å
B	C12	sing	1.55Å	1.51Å
B	O2'	sing	1.37Å	1.54Å
B	O3'	sing	1.37Å	1.34Å
P	O5'	sing	1.61Å	1.61Å
P	OP1	sing	1.61Å	1.50Å
P	OP2	doub	1.48Å	1.50Å
N1	C2	doub	1.32Å	1.35Å	Aromatic
N1	C6	sing	1.33Å	1.34Å	Aromatic
O1	C10	sing	1.44Å	1.44Å
C2	N3	sing	1.32Å	1.34Å	Aromatic
N3	C4	doub	1.33Å	1.37Å	Aromatic
C4	C5	sing	1.40Å	1.38Å	Aromatic
C4	N9	sing	1.37Å	1.36Å	Aromatic
C5	C6	doub	1.41Å	1.40Å	Aromatic
C5	N7	sing	1.35Å	1.33Å	Aromatic
C6	N6	sing	1.38Å	1.37Å
N7	C8	doub	1.30Å	1.36Å	Aromatic
C8	N9	sing	1.36Å	1.33Å	Aromatic
N9	C1'	sing	1.46Å	1.48Å
C1'	C2'	sing	1.54Å	1.52Å
C1'	O4'	sing	1.44Å	1.41Å
C10	C11	sing	1.51Å	1.52Å
C11	C12	doub	1.39Å	1.38Å	Aromatic
C11	C13	sing	1.38Å	1.40Å	Aromatic
C12	C16	sing	1.38Å	1.41Å	Aromatic
C13	C14	doub	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C15	C16	doub	1.39Å	1.42Å	Aromatic
C16	O17	sing	1.36Å	1.37Å
O17	C18	sing	1.43Å	1.44Å
C18	C19	sing	1.53Å	1.52Å
C19	C20	sing	1.53Å	1.52Å
C2'	O2'	sing	1.44Å	1.41Å
C2'	C3'	sing	1.56Å	1.50Å
C20	O21	sing	1.43Å	1.43Å
C3'	O3'	sing	1.45Å	1.42Å
C3'	C4'	sing	1.54Å	1.53Å
C4'	O4'	sing	1.44Å	1.44Å
C4'	C5'	sing	1.53Å	1.52Å
C5'	O5'	sing	1.43Å	1.43Å
C2	H2	sing	1.08Å	1.08Å
N6	HN6	sing	0.97Å	1.00Å
N6	HN6A	sing	0.97Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
C1'	H1'	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C2'	H2'	sing	1.09Å	1.10Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
O21	HO21	sing	0.97Å	0.95Å
C3'	H3'	sing	1.09Å	1.10Å
C4'	H4'	sing	1.09Å	1.10Å
C5'	H5'	sing	1.09Å	1.10Å
C5'	H5'A	sing	1.09Å	1.10Å
HOP1	OP1	sing	0.97Å	0.95Å
P	OP3	sing	1.61Å	47.90Å
HOP3	OP3	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B	C12	102.0°	106.6°
O1	B	O2'	101.7°	110.5°
O1	B	O3'	119.8°	110.6°
B	O1	C10	113.0°	106.0°
C12	B	O2'	115.7°	110.8°
C12	B	O3'	117.3°	110.9°
B	C12	C11	109.9°	106.0°
B	C12	C16	130.6°	133.9°
O2'	B	O3'	100.0°	107.4°
B	O2'	C2'	109.8°	105.0°
B	O3'	C3'	114.9°	105.0°
O5'	P	OP1	105.8°	109.5°
O5'	P	OP2	113.3°	109.5°
P	O5'	C5'	119.7°	123.0°
O5'	P	OP3	121.1°	109.5°
OP1	P	OP2	119.5°	109.5°
P	OP1	HOP1	109.5°	113.9°
OP1	P	OP3	131.8°	109.5°
OP2	P	OP3	32.3°	109.5°
C2	N1	C6	120.4°	121.2°
N1	C2	N3	121.4°	122.5°
N1	C2	H2	119.3°	118.7°
N1	C6	C5	119.0°	118.5°
N1	C6	N6	118.9°	120.8°
O1	C10	C11	102.2°	106.5°
O1	C10	H10	111.3°	110.1°
O1	C10	H10A	111.2°	110.1°
C2	N3	C4	120.8°	120.7°
N3	C2	H2	119.3°	118.8°
N3	C4	C5	118.4°	119.1°
N3	C4	N9	133.4°	134.9°
C5	C4	N9	108.2°	106.0°
C4	C5	C6	120.1°	118.1°
C4	C5	N7	106.5°	107.2°
C4	N9	C8	107.8°	107.4°
C4	N9	C1'	127.6°	126.3°
C6	C5	N7	133.4°	134.7°
C5	C6	N6	122.1°	120.7°
C5	N7	C8	109.1°	109.4°
C6	N6	HN6	109.5°	120.0°
C6	N6	HN6A	109.5°	120.0°
N7	C8	N9	108.3°	110.0°
N7	C8	H8	125.9°	125.0°
C8	N9	C1'	124.1°	126.3°
N9	C8	H8	125.8°	125.0°
N9	C1'	C2'	106.7°	110.3°
N9	C1'	O4'	114.1°	110.4°
N9	C1'	H1'	109.7°	110.4°
C2'	C1'	O4'	106.2°	104.9°
C1'	C2'	O2'	112.2°	108.6°
C1'	C2'	C3'	106.2°	103.8°
C2'	C1'	H1'	109.1°	110.3°
C1'	C2'	H2'	112.0°	113.1°
C1'	O4'	C4'	109.4°	105.3°
O4'	C1'	H1'	110.8°	110.4°
C10	C11	C12	112.8°	106.4°
C10	C11	C13	124.7°	133.5°
C11	C10	H10	111.3°	110.0°
C11	C10	H10A	111.3°	110.0°
C12	C11	C13	122.5°	120.1°
C11	C12	C16	119.4°	120.0°
C11	C13	C14	118.8°	119.9°
C11	C13	H13	120.6°	120.0°
C12	C16	C15	118.8°	119.7°
C12	C16	O17	124.1°	120.1°
C13	C14	C15	119.6°	120.1°
C14	C13	H13	120.6°	120.0°
C13	C14	H14	120.2°	119.9°
C14	C15	C16	120.9°	120.0°
C15	C14	H14	120.2°	119.9°
C14	C15	H15	119.5°	120.0°
C15	C16	O17	117.1°	120.1°
C16	C15	H15	119.5°	120.0°
C16	O17	C18	116.4°	117.0°
O17	C18	C19	112.0°	109.5°
O17	C18	H18	108.8°	109.5°
O17	C18	H18A	108.8°	109.5°
C18	C19	C20	110.6°	109.5°
C19	C18	H18	108.8°	109.5°
C19	C18	H18A	108.8°	109.4°
C18	C19	H19	109.2°	109.5°
C18	C19	H19A	109.2°	109.4°
C19	C20	O21	107.9°	109.5°
C20	C19	H19	109.2°	109.5°
C20	C19	H19A	109.2°	109.5°
C19	C20	H20	109.8°	109.5°
C19	C20	H20A	109.9°	109.5°
O2'	C2'	C3'	99.1°	103.1°
O2'	C2'	H2'	113.9°	113.2°
C2'	C3'	O3'	104.7°	103.1°
C2'	C3'	C4'	99.6°	103.8°
C3'	C2'	H2'	112.4°	114.1°
C2'	C3'	H3'	112.9°	113.4°
O21	C20	H20	109.9°	109.4°
O21	C20	H20A	109.9°	109.5°
C20	O21	HO21	109.5°	114.0°
O3'	C3'	C4'	111.8°	108.6°
O3'	C3'	H3'	114.2°	113.2°
C3'	C4'	O4'	107.7°	104.9°
C3'	C4'	C5'	112.7°	110.3°
C4'	C3'	H3'	112.5°	113.8°
C3'	C4'	H4'	108.8°	110.4°
O4'	C4'	C5'	108.6°	110.3°
O4'	C4'	H4'	110.0°	110.4°
C4'	C5'	O5'	110.1°	109.5°
C5'	C4'	H4'	108.9°	110.4°
C4'	C5'	H5'	109.3°	109.4°
C4'	C5'	H5'A	109.3°	109.4°
O5'	C5'	H5'	109.3°	109.5°
O5'	C5'	H5'A	109.3°	109.5°
HN6	N6	HN6A	109.5°	120.0°
H10	C10	H10A	109.5°	110.1°
H18	C18	H18A	109.4°	109.4°
H19	C19	H19A	109.5°	109.4°
H20	C20	H20A	109.5°	109.5°
H5'	C5'	H5'A	109.5°	109.5°
P	OP3	HOP3	90.0°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B	C12	O2'	109.4°	120.3°
O1	B	C12	O3'	132.9°	120.5°
O1	B	O2'	O3'	123.5°	120.8°
B	O1	C10	C11	2.9°	28.7°
O1	B	C12	C11	1.8°	17.6°
O1	B	C12	C16	175.0°	162.4°
O1	B	O2'	C2'	99.3°	80.3°
O1	B	O3'	C3'	107.1°	80.2°
B	O1	C10	H10	116.0°	148.0°
B	O1	C10	H10A	121.7°	90.5°
C12	B	O2'	O3'	126.9°	121.3°
C12	B	O1	C10	3.0°	28.3°
B	C12	C11	C10	0.2°	0.3°
B	C12	C11	C16	177.2°	180.0°
B	C12	C11	C13	178.7°	179.7°
B	C12	C16	C15	178.8°	179.8°
B	C12	C16	O17	2.9°	0.2°
C12	B	O2'	C2'	151.1°	161.7°
C12	B	O3'	C3'	128.5°	161.7°
O2'	B	O1	C10	116.8°	148.7°
B	O2'	C2'	C1'	145.2°	132.9°
O2'	B	C12	C11	107.6°	137.9°
O2'	B	C12	C16	75.6°	42.1°
B	O2'	C2'	C3'	33.4°	23.2°
O2'	B	O3'	C3'	2.7°	40.5°
B	O2'	C2'	H2'	86.1°	100.5°
O3'	B	O1	C10	134.4°	92.4°
O3'	B	C12	C11	134.8°	102.9°
O3'	B	C12	C16	42.0°	77.1°
O3'	B	O2'	C2'	24.1°	40.5°
B	O3'	C3'	C2'	17.6°	23.3°
B	O3'	C3'	C4'	89.3°	132.9°
B	O3'	C3'	H3'	141.6°	99.7°
O5'	P	OP1	OP2	129.2°	120.0°
O5'	P	OP1	OP3	166.4°	120.0°
O5'	P	OP2	OP3	111.8°	120.0°
P	O5'	C5'	C4'	178.8°	180.0°
P	O5'	C5'	H5'	58.7°	60.0°
P	O5'	C5'	H5'A	61.1°	60.0°
O5'	P	OP1	HOP1	129.2°	180.0°
O5'	P	OP3	HOP3	90.0°	60.0°
OP1	P	OP2	OP3	122.5°	120.0°
OP1	P	O5'	C5'	116.7°	175.0°
OP1	P	OP3	HOP3	90.0°	60.0°
OP2	P	O5'	C5'	16.1°	55.0°
OP2	P	OP1	HOP1	0.0°	60.0°
OP2	P	OP3	HOP3	90.0°	180.0°
N1	C2	N3	H2	180.0°	180.0°
N1	C2	N3	C4	0.8°	0.0°
C2	N1	C6	C5	0.4°	0.0°
C2	N1	C6	N6	178.3°	180.0°
C6	N1	C2	N3	1.6°	0.0°
N1	C6	C5	C4	1.7°	0.0°
N1	C6	C5	N6	178.7°	180.0°
N1	C6	C5	N7	179.2°	179.9°
C6	N1	C2	H2	178.4°	180.0°
N1	C6	N6	HN6	0.0°	0.0°
N1	C6	N6	HN6A	120.0°	180.0°
O1	C10	C11	H10	118.8°	119.3°
O1	C10	C11	H10A	118.8°	119.3°
O1	C10	C11	C12	1.6°	17.2°
O1	C10	C11	C13	176.8°	162.7°
O1	C10	H10	H10A	123.3°	121.5°
C2	N3	C4	C5	1.3°	0.0°
C2	N3	C4	N9	178.7°	179.9°
N3	C4	C5	N9	178.0°	179.9°
N3	C4	C5	C6	2.6°	0.0°
N3	C4	C5	N7	179.4°	179.9°
N3	C4	N9	C8	179.6°	179.9°
N3	C4	N9	C1'	7.7°	0.0°
C4	N3	C2	H2	179.3°	179.9°
C4	C5	C6	N7	177.4°	179.9°
C4	C5	C6	N6	179.6°	180.0°
C4	C5	N7	C8	0.3°	0.0°
C5	C4	N9	C8	2.0°	0.0°
C5	C4	N9	C1'	174.7°	179.9°
N9	C4	C5	C6	179.4°	180.0°
N9	C4	C5	N7	1.4°	0.0°
C4	N9	C8	N7	1.8°	0.0°
C4	N9	C8	C1'	173.0°	179.9°
C4	N9	C1'	C2'	153.8°	85.0°
C4	N9	C1'	O4'	89.3°	159.5°
C4	N9	C8	H8	178.2°	179.9°
C4	N9	C1'	H1'	35.7°	37.1°
C6	C5	N7	C8	178.0°	179.9°
C5	C6	N6	HN6	178.7°	180.0°
C5	C6	N6	HN6A	58.6°	0.0°
N7	C5	C6	N6	2.2°	0.1°
C5	N7	C8	N9	1.0°	0.0°
C5	N7	C8	H8	179.0°	179.9°
C6	N6	HN6	HN6A	120.0°	180.0°
N7	C8	N9	H8	180.0°	179.9°
N7	C8	N9	C1'	174.8°	179.9°
C8	N9	C1'	C2'	17.8°	95.1°
C8	N9	C1'	O4'	99.1°	20.4°
C8	N9	C1'	H1'	135.9°	142.8°
N9	C1'	C2'	O4'	122.1°	118.9°
N9	C1'	C2'	H1'	118.5°	122.2°
N9	C1'	O4'	H1'	124.4°	122.3°
N9	C1'	C2'	O2'	151.9°	107.8°
N9	C1'	C2'	C3'	100.8°	143.0°
N9	C1'	O4'	C4'	116.3°	159.7°
C1'	N9	C8	H8	5.2°	0.2°
N9	C1'	C2'	H2'	22.3°	18.8°
C2'	C1'	O4'	H1'	118.4°	118.9°
C1'	C2'	O2'	C3'	111.8°	109.7°
C1'	C2'	O2'	H2'	128.6°	126.5°
C1'	C2'	C3'	H2'	122.8°	123.6°
C1'	C2'	C3'	O3'	146.7°	113.2°
C1'	C2'	C3'	C4'	31.0°	0.0°
C2'	C1'	O4'	C4'	0.9°	40.9°
C1'	C2'	C3'	H3'	88.5°	124.0°
O4'	C1'	C2'	O2'	86.0°	133.4°
O4'	C1'	C2'	C3'	21.3°	24.1°
C1'	O4'	C4'	C3'	19.6°	40.9°
C1'	O4'	C4'	C5'	141.9°	159.8°
O4'	C1'	C2'	H2'	144.3°	100.1°
C1'	O4'	C4'	H4'	98.9°	78.0°
C10	C11	C12	C13	178.5°	179.9°
C10	C11	C12	C16	177.0°	179.7°
C10	C11	C13	C14	178.0°	179.8°
C11	C10	H10	H10A	123.4°	121.4°
C10	C11	C13	H13	2.1°	0.1°
C12	C11	C13	C14	0.4°	0.2°
C11	C12	C16	C15	2.3°	0.2°
C11	C12	C16	O17	179.5°	179.8°
C12	C11	C10	H10	117.2°	136.5°
C12	C11	C10	H10A	120.5°	102.1°
C12	C11	C13	H13	179.6°	179.8°
C13	C11	C12	C16	1.5°	0.4°
C11	C13	C14	H13	180.0°	180.0°
C11	C13	C14	C15	0.1°	0.0°
C13	C11	C10	H10	64.3°	43.4°
C13	C11	C10	H10A	58.0°	78.0°
C11	C13	C14	H14	179.9°	180.0°
C12	C16	C15	C14	2.0°	0.0°
C12	C16	C15	O17	178.4°	180.0°
C12	C16	O17	C18	168.2°	180.0°
C12	C16	C15	H15	178.0°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.9°	0.1°
C13	C14	C15	H15	179.1°	179.9°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	O17	179.6°	180.0°
C15	C14	C13	H13	179.9°	180.0°
C15	C16	O17	C18	10.1°	0.0°
C16	C15	C14	H14	179.0°	179.9°
C16	O17	C18	C19	163.8°	180.0°
O17	C16	C15	H15	0.4°	0.0°
C16	O17	C18	H18	75.8°	60.0°
C16	O17	C18	H18A	43.4°	60.0°
O17	C18	C19	H18	120.4°	120.1°
O17	C18	C19	H18A	120.4°	120.0°
O17	C18	C19	C20	75.7°	180.0°
O17	C18	H18	H18A	118.8°	120.0°
O17	C18	C19	H19	164.2°	59.9°
O17	C18	C19	H19A	44.5°	60.0°
C18	C19	C20	H19	120.2°	120.0°
C18	C19	C20	H19A	120.2°	120.0°
C18	C19	C20	O21	149.4°	180.0°
C19	C18	H18	H18A	118.8°	120.0°
C18	C19	H19	H19A	119.5°	120.0°
C18	C19	C20	H20	29.6°	60.0°
C18	C19	C20	H20A	90.8°	60.0°
C19	C20	O21	H20	119.7°	120.0°
C19	C20	O21	H20A	119.8°	120.0°
C20	C19	C18	H18	44.7°	60.0°
C20	C19	C18	H18A	163.9°	60.0°
C20	C19	H19	H19A	119.5°	120.0°
C19	C20	H20	H20A	120.7°	120.1°
C19	C20	O21	HO21	180.0°	180.0°
O2'	C2'	C3'	H2'	120.7°	123.1°
O2'	C2'	C3'	O3'	30.2°	0.0°
O2'	C2'	C3'	C4'	85.5°	113.2°
O2'	C2'	C1'	H1'	33.4°	14.4°
O2'	C2'	C3'	H3'	155.1°	122.7°
C2'	C3'	O3'	C4'	106.9°	109.7°
C2'	C3'	O3'	H3'	124.0°	122.9°
C2'	C3'	C4'	H3'	119.8°	123.8°
C2'	C3'	C4'	O4'	31.1°	24.2°
C2'	C3'	C4'	C5'	150.9°	143.0°
C3'	C2'	C1'	H1'	140.7°	94.8°
C2'	C3'	C4'	H4'	88.2°	94.7°
O21	C20	C19	H19	90.4°	60.0°
O21	C20	C19	H19A	29.2°	60.0°
O21	C20	H20	H20A	120.7°	120.0°
O3'	C3'	C4'	H3'	130.0°	127.0°
O3'	C3'	C4'	O4'	141.3°	133.3°
O3'	C3'	C4'	C5'	98.9°	107.8°
O3'	C3'	C2'	H2'	90.5°	123.2°
O3'	C3'	C4'	H4'	22.0°	14.5°
C3'	C4'	O4'	C5'	122.4°	118.9°
C3'	C4'	O4'	H4'	118.5°	118.9°
C3'	C4'	C5'	H4'	120.9°	122.3°
C3'	C4'	C5'	O5'	65.6°	175.0°
C4'	C3'	C2'	H2'	153.8°	123.6°
C3'	C4'	C5'	H5'	174.3°	55.0°
C3'	C4'	C5'	H5'A	54.5°	65.0°
O4'	C4'	C5'	H4'	119.9°	122.2°
O4'	C4'	C5'	O5'	53.7°	69.5°
C4'	O4'	C1'	H1'	119.3°	78.0°
O4'	C4'	C3'	H3'	88.7°	99.6°
O4'	C4'	C5'	H5'	66.4°	170.5°
O4'	C4'	C5'	H5'A	173.8°	50.5°
C4'	C5'	O5'	H5'	120.1°	120.0°
C4'	C5'	O5'	H5'A	120.1°	120.0°
C5'	C4'	C3'	H3'	31.1°	19.2°
C4'	C5'	H5'	H5'A	119.7°	119.9°
O5'	C5'	C4'	H4'	173.6°	52.8°
O5'	C5'	H5'	H5'A	119.7°	120.0°
C5'	O5'	P	OP3	51.5°	65.0°
H1'	C1'	C2'	H2'	96.2°	141.0°
H13	C13	C14	H14	0.1°	0.0°
H14	C14	C15	H15	1.0°	0.1°
H18	C18	C19	H19	75.4°	180.0°
H18	C18	C19	H19A	164.9°	60.1°
H18A	C18	C19	H19	43.8°	60.1°
H18A	C18	C19	H19A	75.9°	180.0°
H19	C19	C20	H20	149.8°	179.9°
H19	C19	C20	H20A	29.3°	60.0°
H19A	C19	C20	H20	90.6°	60.0°
H19A	C19	C20	H20A	149.0°	180.0°
H2'	C2'	C3'	H3'	34.3°	0.4°
H20	C20	O21	HO21	60.2°	60.0°
H20A	C20	O21	HO21	60.2°	60.0°
H3'	C3'	C4'	H4'	152.1°	141.5°
H4'	C4'	C5'	H5'	53.5°	67.3°
H4'	C4'	C5'	H5'A	66.4°	172.8°
HOP1	OP1	P	OP3	37.2°	60.0°

Release date:	2013-04-17
Definition date:	2013-01-21
Last modified:	2013-04-12
Release status:	REL
Processing site:	EBI
Derived from:	3ZJU