XTS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O6	C6	doub	1.23Å	1.24Å
C6	N1	sing	1.41Å	1.41Å
C6	C5	sing	1.44Å	1.39Å
N1	C2	sing	1.42Å	1.42Å
N1	HN1	sing	1.02Å	1.00Å
C2	O2	doub	1.23Å	1.23Å
C2	N3	sing	1.40Å	1.40Å
N3	C4	sing	1.37Å	1.40Å
N3	HN3	sing	1.01Å	1.00Å
C4	N9	sing	1.36Å	1.32Å	Aromatic
C4	C5	doub	1.37Å	1.41Å	Aromatic
C5	N7	sing	1.37Å	1.34Å	Aromatic
N7	C8	doub	1.32Å	1.33Å	Aromatic
C8	N9	sing	1.38Å	1.34Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
N9	C1'	sing	1.46Å	1.49Å
C1'	O4'	sing	1.44Å	1.48Å
C1'	C2'	sing	1.53Å	1.56Å
C1'	H1'	sing	1.10Å	1.10Å
O4'	C4'	sing	1.44Å	1.45Å
C4'	C5'	sing	1.52Å	1.55Å
C4'	C3'	sing	1.52Å	1.55Å
C4'	H4'	sing	1.10Å	1.10Å
C5'	O5'	sing	1.42Å	1.44Å
C5'	H5'1	sing	1.09Å	1.10Å
C5'	H5'2	sing	1.09Å	1.10Å
O5'	HO5'	sing	0.97Å	0.95Å
C3'	O3'	sing	1.41Å	1.41Å
C3'	C2'	sing	1.52Å	1.55Å
C3'	H3'	sing	1.10Å	1.10Å
O3'	HO3'	sing	0.97Å	0.95Å
C2'	O2'	sing	1.43Å	1.44Å
C2'	H2'	sing	1.09Å	1.10Å
O2'	HO2'	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O6	C6	N1	121.5°	124.7°
O6	C6	C5	119.7°	123.4°
N1	C6	C5	118.8°	111.8°
C6	N1	C2	120.9°	128.1°
C6	N1	HN1	119.6°	115.9°
C6	C5	C4	120.1°	120.4°
C6	C5	N7	131.9°	128.4°
C2	N1	HN1	119.6°	116.0°
N1	C2	O2	121.6°	121.9°
N1	C2	N3	119.8°	115.7°
O2	C2	N3	118.6°	122.4°
C2	N3	C4	119.0°	117.9°
C2	N3	HN3	120.5°	121.6°
C4	N3	HN3	120.5°	120.5°
N3	C4	N9	131.9°	127.6°
N3	C4	C5	121.5°	126.0°
N9	C4	C5	106.6°	106.4°
C4	N9	C8	108.1°	105.7°
C4	N9	C1'	128.3°	128.0°
C4	C5	N7	108.0°	111.2°
C5	N7	C8	106.5°	104.2°
N7	C8	N9	110.8°	112.5°
N7	C8	H8	124.6°	125.6°
N9	C8	H8	124.6°	121.9°
C8	N9	C1'	123.5°	126.3°
N9	C1'	O4'	100.9°	110.6°
N9	C1'	C2'	130.9°	115.7°
N9	C1'	H1'	99.5°	105.8°
O4'	C1'	C2'	102.3°	106.6°
O4'	C1'	H1'	129.5°	107.0°
C1'	O4'	C4'	105.3°	108.2°
C2'	C1'	H1'	98.1°	110.9°
C1'	C2'	C3'	98.1°	100.1°
C1'	C2'	O2'	115.9°	110.7°
C1'	C2'	H2'	112.8°	113.8°
O4'	C4'	C5'	109.2°	109.7°
O4'	C4'	C3'	104.6°	105.9°
O4'	C4'	H4'	113.1°	108.0°
C5'	C4'	C3'	110.6°	113.3°
C5'	C4'	H4'	107.4°	108.5°
C4'	C5'	O5'	113.2°	108.8°
C4'	C5'	H5'1	108.2°	110.3°
C4'	C5'	H5'2	107.4°	110.3°
C3'	C4'	H4'	111.8°	111.4°
C4'	C3'	O3'	109.4°	112.0°
C4'	C3'	C2'	107.2°	101.7°
C4'	C3'	H3'	111.8°	110.8°
O5'	C5'	H5'1	108.3°	109.0°
O5'	C5'	H5'2	107.4°	109.0°
C5'	O5'	HO5'	109.5°	107.0°
H5'1	C5'	H5'2	112.4°	109.4°
O3'	C3'	C2'	111.7°	113.4°
O3'	C3'	H3'	107.3°	108.9°
C3'	O3'	HO3'	109.5°	107.3°
C2'	C3'	H3'	109.5°	110.0°
C3'	C2'	O2'	109.3°	109.9°
C3'	C2'	H2'	119.1°	114.1°
O2'	C2'	H2'	102.3°	108.1°
C2'	O2'	HO2'	109.5°	106.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O6	C6	N1	C5	178.7°	179.9°
O6	C6	N1	C2	179.7°	179.9°
O6	C6	N1	HN1	0.3°	0.1°
O6	C6	C5	C4	179.7°	179.9°
O6	C6	C5	N7	0.7°	0.0°
C6	N1	C2	HN1	180.0°	180.0°
C6	N1	C2	O2	178.7°	180.0°
C6	N1	C2	N3	0.1°	0.0°
N1	C6	C5	C4	0.9°	0.0°
N1	C6	C5	N7	179.5°	180.0°
C5	C6	N1	C2	1.0°	0.0°
C5	C6	N1	HN1	179.0°	180.0°
C6	C5	C4	N3	0.1°	0.0°
C6	C5	C4	N9	180.0°	180.0°
C6	C5	C4	N7	179.7°	180.0°
C6	C5	N7	C8	179.5°	180.0°
N1	C2	O2	N3	178.8°	179.9°
N1	C2	N3	C4	0.9°	0.0°
N1	C2	N3	HN3	179.1°	180.0°
HN1	N1	C2	O2	1.3°	0.0°
HN1	N1	C2	N3	179.9°	180.0°
O2	C2	N3	C4	179.8°	180.0°
O2	C2	N3	HN3	0.2°	0.0°
C2	N3	C4	HN3	180.0°	180.0°
C2	N3	C4	N9	179.0°	179.9°
C2	N3	C4	C5	1.0°	0.0°
N3	C4	N9	C5	179.9°	179.9°
N3	C4	C5	N7	179.6°	179.9°
N3	C4	N9	C8	179.2°	179.9°
N3	C4	N9	C1'	2.2°	0.1°
HN3	N3	C4	N9	1.0°	0.1°
HN3	N3	C4	C5	179.0°	180.0°
N9	C4	C5	N7	0.4°	0.0°
C4	N9	C8	N7	0.8°	0.0°
C4	N9	C8	C1'	177.3°	180.0°
C4	N9	C8	H8	179.1°	180.0°
C4	N9	C1'	O4'	102.6°	34.4°
C4	N9	C1'	C2'	14.3°	86.9°
C4	N9	C1'	H1'	123.9°	150.0°
C4	C5	N7	C8	0.1°	0.0°
C5	C4	N9	C8	0.7°	0.0°
C5	C4	N9	C1'	177.8°	180.0°
C5	N7	C8	N9	0.6°	0.0°
C5	N7	C8	H8	179.4°	180.0°
N7	C8	N9	H8	180.0°	180.0°
N7	C8	N9	C1'	178.1°	180.0°
C8	N9	C1'	O4'	74.1°	145.5°
C8	N9	C1'	C2'	169.0°	93.2°
C8	N9	C1'	H1'	59.5°	30.0°
H8	C8	N9	C1'	1.9°	0.0°
N9	C1'	O4'	C2'	136.4°	126.6°
N9	C1'	O4'	H1'	112.1°	114.7°
N9	C1'	C2'	H1'	110.1°	120.4°
N9	C1'	O4'	C4'	176.3°	140.0°
N9	C1'	C2'	C3'	159.9°	157.7°
N9	C1'	C2'	O2'	43.7°	41.8°
N9	C1'	C2'	H2'	73.8°	80.2°
O4'	C1'	C2'	H1'	133.5°	116.2°
C1'	O4'	C4'	C5'	89.1°	135.8°
C1'	O4'	C4'	C3'	29.3°	13.2°
C1'	O4'	C4'	H4'	151.3°	106.2°
O4'	C1'	C2'	C3'	43.5°	34.3°
O4'	C1'	C2'	O2'	72.7°	81.6°
O4'	C1'	C2'	H2'	169.9°	156.4°
C2'	C1'	O4'	C4'	47.2°	13.5°
C1'	C2'	C3'	C4'	26.1°	40.8°
C1'	C2'	C3'	O3'	145.9°	161.1°
C1'	C2'	C3'	O2'	121.2°	116.5°
C1'	C2'	C3'	H2'	121.8°	121.9°
C1'	C2'	C3'	H3'	95.4°	76.7°
C1'	C2'	O2'	H2'	123.2°	125.2°
C1'	C2'	O2'	HO2'	99.3°	139.3°
H1'	C1'	O4'	C4'	64.2°	105.2°
H1'	C1'	C2'	C3'	89.9°	81.8°
H1'	C1'	C2'	O2'	153.9°	162.2°
H1'	C1'	C2'	H2'	36.4°	40.3°
O4'	C4'	C5'	C3'	114.6°	118.0°
O4'	C4'	C5'	H4'	123.1°	117.7°
O4'	C4'	C3'	H4'	122.8°	117.1°
O4'	C4'	C5'	O5'	106.2°	61.5°
O4'	C4'	C5'	H5'1	133.8°	58.0°
O4'	C4'	C5'	H5'2	12.1°	179.0°
O4'	C4'	C3'	O3'	120.8°	156.0°
O4'	C4'	C3'	C2'	0.6°	34.6°
O4'	C4'	C3'	H3'	120.6°	82.2°
C5'	C4'	C3'	H4'	119.7°	122.6°
C4'	C5'	O5'	H5'1	120.0°	120.3°
C4'	C5'	O5'	H5'2	118.4°	120.3°
C4'	C5'	H5'1	H5'2	118.5°	121.5°
C4'	C5'	O5'	HO5'	23.5°	35.3°
C5'	C4'	C3'	O3'	121.7°	83.8°
C5'	C4'	C3'	C2'	116.9°	154.8°
C5'	C4'	C3'	H3'	3.1°	38.0°
C3'	C4'	C5'	O5'	139.2°	179.5°
C3'	C4'	C5'	H5'1	19.2°	60.0°
C3'	C4'	C5'	H5'2	102.5°	61.0°
C4'	C3'	O3'	C2'	118.5°	114.3°
C4'	C3'	O3'	H3'	121.5°	122.9°
C4'	C3'	C2'	H3'	121.5°	117.4°
C4'	C3'	O3'	HO3'	147.3°	56.3°
C4'	C3'	C2'	O2'	95.1°	75.7°
C4'	C3'	C2'	H2'	147.9°	162.6°
H4'	C4'	C5'	O5'	16.8°	56.2°
H4'	C4'	C5'	H5'1	103.2°	175.8°
H4'	C4'	C5'	H5'2	135.2°	63.3°
H4'	C4'	C3'	O3'	2.0°	38.8°
H4'	C4'	C3'	C2'	123.4°	82.5°
H4'	C4'	C3'	H3'	116.6°	160.6°
O5'	C5'	H5'1	H5'2	118.5°	119.1°
H5'1	C5'	O5'	HO5'	96.5°	85.0°
H5'2	C5'	O5'	HO5'	141.9°	155.6°
O3'	C3'	C2'	H3'	118.7°	122.2°
O3'	C3'	C2'	O2'	24.7°	44.7°
O3'	C3'	C2'	H2'	92.3°	77.0°
C2'	C3'	O3'	HO3'	28.8°	58.0°
C3'	C2'	O2'	H2'	127.1°	125.1°
C3'	C2'	O2'	HO2'	150.9°	29.7°
H3'	C3'	O3'	HO3'	91.2°	179.2°
H3'	C3'	C2'	O2'	143.4°	166.8°
H3'	C3'	C2'	H2'	26.5°	45.2°
H2'	C2'	O2'	HO2'	23.8°	95.5°

Definition date:	2007-03-02
Last modified:	2020-05-26
Release status:	REL
Processing site:	RCSB