BBK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S5	C1	sing	1.82Å	1.44Å
C2	C1	sing	1.53Å	1.52Å
C1	O1	sing	1.43Å	1.36Å
C1	H1	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
C2	C3	sing	1.53Å	1.50Å
C2	N2	sing	1.46Å	1.45Å
C2	H2	sing	1.09Å	1.10Å
N2	C7	sing	1.35Å	1.31Å
N2	HN2	sing	0.97Å	1.00Å
C4	C3	sing	1.53Å	1.51Å
C3	O3	sing	1.43Å	1.40Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
O4	C4	sing	1.43Å	1.39Å
C4	C5	sing	1.53Å	1.52Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C6	C5	sing	1.53Å	1.51Å
C5	S5	sing	1.82Å	1.42Å
C5	H5	sing	1.09Å	1.10Å
C6	O6	sing	1.43Å	1.41Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
O7	C7	doub	1.21Å	1.19Å
C7	C8	sing	1.51Å	1.50Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S5	C1	C2	114.7°	108.9°
S5	C1	O1	108.5°	109.6°
S5	C1	H1	108.9°	109.5°
C1	S5	C5	115.5°	102.1°
C2	C1	O1	106.7°	109.6°
C2	C1	H1	107.9°	109.6°
C1	C2	C3	104.0°	110.0°
C1	C2	N2	115.1°	109.4°
C1	C2	H2	110.9°	109.4°
O1	C1	H1	110.1°	109.6°
C1	O1	HO1	109.5°	114.0°
C3	C2	N2	103.1°	109.4°
C3	C2	H2	111.2°	109.4°
C2	C3	C4	112.6°	110.7°
C2	C3	O3	111.2°	109.2°
C2	C3	H3	105.7°	109.2°
N2	C2	H2	112.0°	109.3°
C2	N2	C7	130.5°	120.1°
C2	N2	HN2	114.8°	120.0°
C7	N2	HN2	114.7°	119.9°
N2	C7	O7	121.8°	120.0°
N2	C7	C8	117.6°	120.1°
C4	C3	O3	114.3°	109.2°
C4	C3	H3	105.5°	109.2°
C3	C4	O4	110.9°	109.4°
C3	C4	C5	108.1°	110.0°
C3	C4	H4	106.8°	109.4°
O3	C3	H3	106.8°	109.2°
C3	O3	HO3	109.5°	114.0°
O4	C4	C5	115.8°	109.4°
O4	C4	H4	108.2°	109.4°
C4	O4	HO4	109.5°	114.0°
C5	C4	H4	106.7°	109.4°
C4	C5	C6	111.0°	109.6°
C4	C5	S5	114.9°	108.9°
C4	C5	H5	105.2°	109.6°
C6	C5	S5	113.1°	109.6°
C6	C5	H5	105.3°	109.7°
C5	C6	O6	105.2°	109.4°
C5	C6	H6	110.5°	109.5°
C5	C6	H6A	110.5°	109.5°
S5	C5	H5	106.3°	109.5°
O6	C6	H6	110.5°	109.4°
O6	C6	H6A	110.5°	109.4°
C6	O6	HO6	109.5°	114.0°
H6	C6	H6A	109.5°	109.5°
O7	C7	C8	120.6°	120.0°
C7	C8	H8	109.5°	109.5°
C7	C8	H8A	109.5°	109.5°
C7	C8	H8B	109.5°	109.5°
H8	C8	H8A	109.5°	109.5°
H8	C8	H8B	109.5°	109.4°
H8A	C8	H8B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S5	C1	C2	O1	120.2°	119.9°
S5	C1	C2	H1	121.5°	119.8°
S5	C1	O1	H1	119.1°	120.2°
S5	C1	O1	HO1	180.0°	60.2°
S5	C1	C2	C3	56.6°	63.1°
S5	C1	C2	N2	168.6°	176.7°
S5	C1	C2	H2	63.0°	57.0°
C1	S5	C5	C4	44.3°	53.2°
C1	S5	C5	C6	173.3°	173.0°
C1	S5	C5	H5	71.6°	66.6°
C2	C1	O1	H1	116.8°	120.3°
C2	C1	O1	HO1	55.9°	179.7°
C1	C2	C3	N2	120.4°	120.2°
C1	C2	C3	H2	119.4°	120.2°
C1	C2	N2	H2	127.8°	119.8°
C1	C2	N2	C7	53.2°	85.0°
C1	C2	N2	HN2	126.8°	95.0°
C1	C2	C3	C4	62.7°	70.7°
C1	C2	C3	O3	167.6°	169.0°
C1	C2	C3	H3	52.0°	49.6°
C2	C1	S5	C5	50.0°	53.2°
O1	C1	C2	C3	63.6°	56.8°
O1	C1	C2	N2	48.4°	63.4°
O1	C1	C2	H2	176.8°	176.9°
O1	C1	S5	C5	69.2°	66.7°
H1	C1	O1	HO1	61.0°	60.0°
H1	C1	C2	C3	178.2°	177.1°
H1	C1	C2	N2	69.8°	56.9°
H1	C1	C2	H2	58.5°	62.8°
H1	C1	S5	C5	171.0°	173.1°
C3	C2	N2	H2	119.7°	119.7°
C3	C2	N2	C7	165.7°	154.5°
C3	C2	N2	HN2	14.3°	25.5°
C2	C3	C4	O3	128.2°	120.3°
C2	C3	C4	H3	114.8°	120.3°
C2	C3	O3	H3	114.8°	119.4°
C2	C3	O3	HO3	180.0°	180.0°
C2	C3	C4	O4	68.4°	49.5°
C2	C3	C4	C5	59.4°	70.6°
C2	C3	C4	H4	173.9°	169.2°
C2	N2	C7	HN2	180.0°	180.0°
N2	C2	C3	C4	176.9°	169.2°
N2	C2	C3	O3	47.2°	48.8°
N2	C2	C3	H3	68.4°	70.6°
C2	N2	C7	O7	68.7°	0.1°
C2	N2	C7	C8	113.0°	180.0°
H2	C2	N2	C7	74.6°	34.8°
H2	C2	N2	HN2	105.4°	145.2°
H2	C2	C3	C4	56.7°	49.5°
H2	C2	C3	O3	73.0°	70.8°
H2	C2	C3	H3	171.4°	169.8°
N2	C7	O7	C8	178.2°	179.9°
N2	C7	C8	H8	178.3°	0.0°
N2	C7	C8	H8A	58.3°	120.0°
N2	C7	C8	H8B	61.7°	120.0°
HN2	N2	C7	O7	111.3°	180.0°
HN2	N2	C7	C8	67.0°	0.0°
C4	C3	O3	H3	116.3°	119.4°
C4	C3	O3	HO3	51.1°	58.7°
C3	C4	O4	C5	123.5°	120.5°
C3	C4	O4	H4	116.9°	119.8°
C3	C4	C5	H4	114.6°	120.2°
C3	C4	O4	HO4	180.0°	174.1°
C3	C4	C5	C6	177.5°	177.2°
C3	C4	C5	S5	47.5°	63.0°
C3	C4	C5	H5	69.1°	56.8°
O3	C3	C4	O4	59.8°	70.9°
O3	C3	C4	C5	172.4°	169.0°
O3	C3	C4	H4	57.9°	48.9°
H3	C3	O3	HO3	65.1°	60.6°
H3	C3	C4	O4	176.8°	169.8°
H3	C3	C4	C5	55.4°	49.7°
H3	C3	C4	H4	59.1°	70.5°
O4	C4	C5	H4	120.5°	119.7°
O4	C4	C5	C6	52.5°	62.7°
O4	C4	C5	S5	77.4°	57.1°
O4	C4	C5	H5	165.9°	176.9°
C5	C4	O4	HO4	56.5°	65.4°
C4	C5	C6	S5	130.9°	119.4°
C4	C5	C6	H5	113.4°	120.3°
C4	C5	S5	H5	116.0°	119.8°
C4	C5	C6	O6	80.1°	55.5°
C4	C5	C6	H6	39.3°	64.4°
C4	C5	C6	H6A	160.6°	175.5°
H4	C4	O4	HO4	63.2°	54.3°
H4	C4	C5	C6	68.0°	57.0°
H4	C4	C5	S5	162.1°	176.9°
H4	C4	C5	H5	45.5°	63.4°
C6	C5	S5	H5	115.1°	120.4°
C5	C6	O6	H6	119.3°	120.0°
C5	C6	O6	H6A	119.4°	120.0°
C5	C6	H6	H6A	122.0°	120.1°
C5	C6	O6	HO6	180.0°	180.0°
S5	C5	C6	O6	149.0°	174.9°
S5	C5	C6	H6	91.7°	55.0°
S5	C5	C6	H6A	29.7°	65.1°
H5	C5	C6	O6	33.3°	64.8°
H5	C5	C6	H6	152.7°	175.3°
H5	C5	C6	H6A	86.0°	55.2°
O6	C6	H6	H6A	121.9°	120.0°
H6	C6	O6	HO6	60.7°	60.0°
H6A	C6	O6	HO6	60.6°	60.0°
O7	C7	C8	H8	0.0°	180.0°
O7	C7	C8	H8A	120.0°	60.0°
O7	C7	C8	H8B	120.0°	60.0°
C7	C8	H8	H8A	120.0°	120.0°
C7	C8	H8	H8B	120.0°	120.0°
C7	C8	H8A	H8B	120.0°	120.0°
H8	C8	H8A	H8B	120.0°	119.9°

Release date:	2014-05-28
Definition date:	2014-04-30
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	4D0Z