1S4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O8	C8	doub	1.21Å	1.23Å
C8	C7	sing	1.51Å	1.52Å
C7	C9	sing	1.53Å	1.50Å
C7	O3	sing	1.43Å	1.41Å
O3	C3	sing	1.43Å	1.42Å
O4	C4	sing	1.43Å	1.39Å
C3	C4	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
C4	C5	sing	1.53Å	1.54Å
C2	N2	sing	1.47Å	1.47Å
C2	C1	sing	1.53Å	1.52Å
C6	C5	sing	1.53Å	1.55Å
C6	O6	sing	1.43Å	1.39Å
C5	O5	sing	1.43Å	1.38Å
O5	C1	sing	1.43Å	1.40Å
C1	O1	sing	1.43Å	1.39Å
N2	HN21	sing	1.01Å	1.00Å
C2	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
C8	O9	sing	1.34Å	77.01Å
O9	HO9	sing	0.97Å	0.00Å
N2	HN22	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O8	C8	C7	120.9°	120.0°
O8	C8	O9	62.6°	120.0°
C8	C7	C9	108.4°	109.4°
C8	C7	O3	112.7°	109.5°
C8	C7	H7	108.3°	109.5°
C7	C8	O9	165.2°	120.0°
C9	C7	O3	109.3°	109.4°
C9	C7	H7	108.5°	109.5°
C7	C9	H91	109.5°	109.5°
C7	C9	H92	109.4°	109.5°
C7	C9	H93	109.5°	109.5°
C7	O3	C3	122.0°	114.0°
O3	C7	H7	109.6°	109.5°
O3	C3	C4	112.5°	109.6°
O3	C3	C2	110.0°	109.6°
O3	C3	H3	109.1°	109.6°
O4	C4	C3	108.2°	109.5°
O4	C4	C5	113.0°	109.6°
O4	C4	H4	108.8°	109.5°
C4	O4	HO4	109.5°	114.0°
C4	C3	C2	109.7°	109.0°
C3	C4	C5	112.6°	109.2°
C3	C4	H4	107.1°	109.5°
C4	C3	H3	107.8°	109.5°
C3	C2	N2	113.3°	109.5°
C3	C2	C1	107.8°	109.2°
C3	C2	H2	107.0°	109.5°
C2	C3	H3	107.7°	109.5°
C4	C5	C6	114.5°	109.5°
C4	C5	O5	111.8°	109.4°
C4	C5	H5	106.4°	109.5°
C5	C4	H4	106.9°	109.5°
N2	C2	C1	113.5°	109.5°
C2	N2	HN21	109.5°	111.0°
N2	C2	H2	107.7°	109.5°
C2	N2	HN22	109.5°	111.0°
C2	C1	O5	111.5°	109.4°
C2	C1	O1	111.0°	109.5°
C1	C2	H2	107.1°	109.6°
C2	C1	H1	107.3°	109.5°
C5	C6	O6	109.9°	109.5°
C6	C5	O5	109.1°	109.5°
C6	C5	H5	106.4°	109.5°
C5	C6	H61	109.4°	109.5°
C5	C6	H62	109.3°	109.4°
O6	C6	H61	109.3°	109.5°
O6	C6	H62	109.4°	109.5°
C6	O6	HO6	109.5°	114.0°
C5	O5	C1	113.5°	114.1°
O5	C5	H5	108.3°	109.5°
O5	C1	O1	109.0°	109.4°
O5	C1	H1	108.9°	109.4°
O1	C1	H1	109.0°	109.5°
C1	O1	HO1	109.5°	114.0°
HN21	N2	HN22	109.5°	111.0°
H61	C6	H62	109.5°	109.5°
H91	C9	H92	109.5°	109.5°
H91	C9	H93	109.5°	109.4°
H92	C9	H93	109.5°	109.4°
C8	O9	HO9	90.0°	116.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O8	C8	C7	O9	99.7°	179.9°
O8	C8	C7	C9	15.7°	115.0°
O8	C8	C7	O3	136.7°	5.0°
O8	C8	C7	H7	101.8°	125.0°
O8	C8	O9	HO9	90.0°	0.0°
C8	C7	C9	O3	123.1°	120.0°
C8	C7	C9	H7	117.4°	120.1°
C8	C7	O3	H7	120.7°	120.0°
C8	C7	O3	C3	162.3°	150.0°
C8	C7	C9	H91	180.0°	59.9°
C8	C7	C9	H92	60.0°	180.0°
C8	C7	C9	H93	60.0°	60.0°
C7	C8	O9	HO9	90.0°	179.9°
C9	C7	O3	H7	118.8°	120.0°
C9	C7	O3	C3	77.1°	90.0°
C7	C9	H91	H92	120.0°	120.1°
C7	C9	H91	H93	120.0°	120.0°
C7	C9	H92	H93	120.0°	120.0°
C9	C7	C8	O9	84.0°	65.1°
C7	O3	C3	C4	125.0°	150.0°
C7	O3	C3	C2	112.4°	90.4°
C7	O3	C3	H3	5.6°	29.8°
O3	C7	C9	H91	56.9°	60.0°
O3	C7	C9	H92	176.9°	60.1°
O3	C7	C9	H93	63.1°	180.0°
O3	C7	C8	O9	37.1°	175.0°
O3	C3	C4	O4	63.0°	63.2°
O3	C3	C4	C2	122.8°	119.9°
O3	C3	C4	H3	120.3°	120.3°
O3	C3	C2	H3	118.8°	120.3°
O3	C3	C4	C5	171.3°	176.8°
O3	C3	C2	N2	55.7°	63.2°
O3	C3	C2	C1	177.7°	176.8°
O3	C3	C2	H2	62.8°	56.9°
O3	C3	C4	H4	54.1°	56.9°
C3	O3	C7	H7	41.7°	30.0°
O4	C4	C3	C5	125.6°	120.0°
O4	C4	C3	H4	117.2°	120.1°
O4	C4	C3	C2	174.2°	176.9°
O4	C4	C5	H4	119.7°	120.2°
O4	C4	C5	C6	63.6°	62.4°
O4	C4	C5	O5	171.7°	177.6°
O4	C4	C5	H5	53.6°	57.6°
O4	C4	C3	H3	57.3°	57.1°
C4	C3	C2	H3	117.0°	119.8°
C3	C4	C5	H4	117.3°	119.9°
C4	C3	C2	N2	180.0°	176.9°
C4	C3	C2	C1	53.5°	56.9°
C3	C4	C5	C6	173.4°	177.6°
C3	C4	C5	O5	48.7°	57.6°
C4	C3	C2	H2	61.4°	63.0°
C3	C4	C5	H5	69.4°	62.4°
C3	C4	O4	HO4	180.0°	179.7°
C2	C3	C4	C5	48.6°	56.9°
C3	C2	N2	C1	123.4°	119.7°
C3	C2	N2	H2	118.1°	120.1°
C3	C2	C1	H2	114.8°	119.9°
C3	C2	C1	O5	61.3°	57.6°
C3	C2	C1	O1	60.5°	62.3°
C3	C2	N2	HN21	180.0°	179.7°
C3	C2	C1	H1	179.6°	177.5°
C2	C3	C4	H4	68.6°	63.0°
C3	C2	N2	HN22	60.0°	56.3°
C4	C5	C6	O5	126.1°	119.9°
C4	C5	C6	H5	117.2°	120.0°
C4	C5	C6	O6	142.7°	175.1°
C4	C5	O5	H5	116.9°	120.0°
C4	C5	O5	C1	55.8°	61.1°
C4	C5	C6	H61	22.6°	55.1°
C4	C5	C6	H62	97.3°	65.0°
C5	C4	O4	HO4	54.6°	59.9°
C5	C4	C3	H3	68.4°	62.9°
N2	C2	C1	H2	118.8°	120.1°
N2	C2	C1	O5	172.3°	177.5°
N2	C2	C1	O1	65.9°	57.6°
C2	N2	HN21	HN22	120.0°	124.0°
N2	C2	C1	H1	53.2°	62.6°
N2	C2	C3	H3	63.0°	57.1°
C2	C1	O5	C5	63.9°	61.1°
C2	C1	O5	O1	122.9°	120.0°
C2	C1	O5	H1	118.3°	120.0°
C2	C1	O1	H1	118.0°	120.1°
C1	C2	N2	HN21	56.5°	60.0°
C2	C1	O1	HO1	180.0°	180.0°
C1	C2	C3	H3	63.5°	62.9°
C1	C2	N2	HN22	176.6°	176.0°
C5	C6	O6	H61	120.1°	120.0°
C5	C6	O6	H62	120.0°	120.0°
C6	C5	O5	H5	115.4°	120.0°
C6	C5	O5	C1	176.6°	178.9°
C5	C6	H61	H62	119.8°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
C6	C5	C4	H4	56.1°	57.7°
O6	C6	C5	O5	91.2°	65.0°
O6	C6	C5	H5	25.5°	55.1°
O6	C6	H61	H62	119.8°	120.0°
C5	O5	C1	O1	59.0°	58.8°
C5	O5	C1	H1	177.9°	178.8°
O5	C5	C6	H61	148.7°	175.0°
O5	C5	C6	H62	28.8°	55.0°
O5	C5	C4	H4	68.6°	62.3°
O5	C1	O1	H1	118.7°	120.0°
O5	C1	C2	H2	53.6°	62.4°
O5	C1	O1	HO1	56.7°	60.1°
C1	O5	C5	H5	61.1°	58.8°
O1	C1	C2	H2	175.3°	177.7°
HN21	N2	C2	H2	61.9°	60.2°
H2	C2	C1	H1	65.6°	57.6°
H2	C2	C3	H3	178.4°	177.2°
H2	C2	N2	HN22	58.1°	63.8°
H1	C1	O1	HO1	62.0°	59.9°
H5	C5	C6	H61	94.6°	64.9°
H5	C5	C6	H62	145.5°	175.0°
H5	C5	C4	H4	173.3°	177.7°
H61	C6	O6	HO6	59.9°	60.0°
H62	C6	O6	HO6	60.0°	60.0°
H4	C4	O4	HO4	64.0°	60.2°
H4	C4	C3	H3	174.4°	177.2°
H7	C7	C9	H91	62.6°	180.0°
H7	C7	C9	H92	57.4°	59.9°
H7	C7	C9	H93	177.4°	60.0°
H7	C7	C8	O9	158.5°	55.0°
H91	C9	H92	H93	120.0°	119.9°

Release date:	2020-07-29
Definition date:	2013-05-15
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	4KNL