Obsolete: 2SI

2SI was replaced with IDS on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.54Å
C1	O1	sing	1.42Å	1.38Å
C1	O5	sing	1.43Å	1.43Å
C1	H1	sing	1.10Å	1.11Å
C2	C3	sing	1.54Å	1.52Å
C2	O2	sing	1.43Å	1.44Å
C2	H2	sing	1.10Å	1.12Å
C3	C4	sing	1.53Å	1.55Å
C3	O3	sing	1.43Å	1.42Å
C3	H3	sing	1.10Å	1.11Å
C4	C5	sing	1.53Å	1.58Å
C4	O4	sing	1.43Å	1.43Å
C4	H4	sing	1.10Å	1.12Å
C5	C6	sing	1.52Å	1.54Å
C5	O5	sing	1.42Å	1.45Å
C5	H5	sing	1.10Å	1.12Å
C6	O61	sing	1.36Å	1.22Å
C6	O62	doub	1.22Å	1.22Å
O1	H1O1	sing	0.97Å	0.95Å
O2	S	sing	1.63Å	1.63Å
O3	H3O1	sing	0.97Å	0.95Å
O61	HO61	sing	0.98Å	0.95Å
S	O1S	doub	1.45Å	1.45Å
S	O2S	doub	1.45Å	1.45Å
S	O3S	sing	1.63Å	1.46Å
O3S	HOS3	sing	0.99Å	0.95Å
O4	H4O1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	106.0°	109.8°
C2	C1	O5	112.4°	111.3°
C2	C1	H1	120.7°	109.6°
C1	C2	C3	111.5°	112.6°
C1	C2	O2	109.6°	109.0°
C1	C2	H2	107.4°	109.4°
O1	C1	O5	111.6°	112.2°
O1	C1	H1	105.8°	107.3°
C1	O1	H1O1	109.5°	106.5°
O5	C1	H1	100.3°	106.5°
C1	O5	C5	115.6°	113.2°
C3	C2	O2	107.5°	108.5°
C3	C2	H2	109.5°	109.5°
C2	C3	C4	113.8°	111.7°
C2	C3	O3	109.3°	108.7°
C2	C3	H3	106.7°	109.5°
O2	C2	H2	111.4°	107.7°
C2	O2	S	128.8°	119.6°
C4	C3	O3	109.5°	109.5°
C4	C3	H3	106.5°	109.4°
C3	C4	C5	109.8°	110.1°
C3	C4	O4	106.3°	109.1°
C3	C4	H4	110.2°	110.5°
O3	C3	H3	111.1°	108.0°
C3	O3	H3O1	109.3°	106.6°
C5	C4	O4	106.0°	109.6°
C5	C4	H4	110.6°	109.9°
C4	C5	C6	113.8°	109.3°
C4	C5	O5	108.5°	111.3°
C4	C5	H5	107.0°	111.8°
O4	C4	H4	113.8°	107.6°
C4	O4	H4O1	106.3°	106.4°
C6	C5	O5	108.9°	107.2°
C6	C5	H5	106.6°	107.0°
C5	C6	O61	120.9°	110.7°
C5	C6	O62	121.3°	125.0°
O5	C5	H5	112.1°	110.0°
O61	C6	O62	117.7°	124.3°
C6	O61	HO61	121.0°	111.9°
O2	S	O1S	104.0°	107.3°
O2	S	O2S	107.6°	109.1°
O2	S	O3S	107.0°	103.6°
O1S	S	O2S	112.1°	120.2°
O1S	S	O3S	112.5°	107.5°
O2S	S	O3S	113.1°	107.9°
S	O3S	HOS3	107.0°	115.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O5	122.7°	124.4°
C2	C1	O1	H1	129.2°	119.0°
C2	C1	O5	H1	129.5°	119.4°
C1	C2	C3	O2	120.2°	120.8°
C1	C2	C3	H2	118.7°	121.9°
C1	C2	O2	H2	118.8°	118.6°
C1	C2	C3	C4	55.2°	46.3°
C1	C2	C3	O3	177.9°	74.6°
C1	C2	C3	H3	61.8°	167.6°
C2	C1	O5	C5	28.9°	58.4°
C2	C1	O1	H1O1	133.2°	115.2°
C1	C2	O2	S	66.4°	177.1°
O1	C1	O5	H1	111.6°	117.1°
O1	C1	C2	C3	154.7°	75.1°
O1	C1	C2	O2	86.4°	164.4°
O1	C1	C2	H2	34.7°	46.8°
O1	C1	O5	C5	90.0°	65.1°
O5	C1	C2	C3	32.5°	49.7°
O5	C1	C2	O2	151.4°	70.7°
O5	C1	C2	H2	87.4°	171.7°
C1	O5	C5	C4	67.9°	62.6°
C1	O5	C5	C6	167.9°	177.9°
C1	O5	C5	H5	50.1°	61.9°
O5	C1	O1	H1O1	104.1°	120.4°
H1	C1	C2	C3	85.4°	167.3°
H1	C1	C2	O2	33.4°	46.8°
H1	C1	C2	H2	154.6°	70.7°
H1	C1	O5	C5	158.4°	177.8°
H1	C1	O1	H1O1	4.0°	3.8°
C3	C2	O2	H2	119.9°	118.4°
C2	C3	C4	O3	122.6°	120.4°
C2	C3	C4	H3	117.2°	121.4°
C2	C3	O3	H3	117.5°	118.8°
C2	C3	C4	C5	17.1°	48.9°
C2	C3	C4	O4	131.3°	71.4°
C2	C3	C4	H4	104.9°	170.5°
C3	C2	O2	S	55.0°	60.0°
C2	C3	O3	H3O1	180.0°	11.4°
O2	C2	C3	C4	175.4°	74.5°
O2	C2	C3	O3	61.9°	164.7°
O2	C2	C3	H3	58.3°	46.9°
C2	O2	S	O1S	138.8°	60.0°
C2	O2	S	O2S	102.2°	71.7°
C2	O2	S	O3S	19.6°	173.6°
H2	C2	C3	C4	63.5°	168.2°
H2	C2	C3	O3	59.2°	47.3°
H2	C2	C3	H3	179.5°	70.4°
H2	C2	O2	S	174.9°	58.4°
C4	C3	O3	H3	117.3°	119.1°
C3	C4	C5	O4	114.5°	120.0°
C3	C4	C5	H4	121.8°	121.9°
C3	C4	O4	H4	121.5°	119.9°
C3	C4	C5	C6	161.9°	174.9°
C3	C4	C5	O5	40.5°	56.7°
C3	C4	C5	H5	80.7°	66.8°
C4	C3	O3	H3O1	54.8°	110.7°
C3	C4	O4	H4O1	180.0°	142.6°
O3	C3	C4	C5	139.7°	71.5°
O3	C3	C4	O4	106.1°	168.2°
O3	C3	C4	H4	17.7°	50.1°
H3	C3	C4	C5	100.1°	170.4°
H3	C3	C4	O4	14.2°	50.1°
H3	C3	C4	H4	137.9°	68.1°
H3	C3	O3	H3O1	62.5°	130.2°
C5	C4	O4	H4	121.7°	119.5°
C4	C5	C6	O5	121.1°	120.7°
C4	C5	C6	H5	117.7°	121.3°
C4	C5	O5	H5	117.9°	124.5°
C4	C5	C6	O61	63.4°	61.5°
C4	C5	C6	O62	115.8°	118.7°
C5	C4	O4	H4O1	63.2°	21.9°
O4	C4	C5	C6	47.4°	54.8°
O4	C4	C5	O5	74.0°	63.4°
O4	C4	C5	H5	164.9°	173.2°
H4	C4	C5	C6	76.3°	63.3°
H4	C4	C5	O5	162.3°	178.5°
H4	C4	C5	H5	41.2°	55.1°
H4	C4	O4	H4O1	58.5°	97.5°
C6	C5	O5	H5	117.8°	116.0°
C5	C6	O61	O62	179.3°	179.9°
C5	C6	O61	HO61	180.0°	179.9°
O5	C5	C6	O61	175.5°	177.8°
O5	C5	C6	O62	5.3°	2.0°
H5	C5	C6	O61	54.3°	59.8°
H5	C5	C6	O62	126.5°	120.0°
O62	C6	O61	HO61	0.7°	0.0°
O2	S	O1S	O2S	115.9°	125.3°
O2	S	O1S	O3S	115.4°	110.9°
O2	S	O2S	O3S	117.9°	111.9°
O2	S	O3S	HOS3	179.9°	52.5°
O1S	S	O2S	O3S	128.4°	123.6°
O1S	S	O3S	HOS3	66.5°	166.0°
O2S	S	O3S	HOS3	61.7°	63.0°

Definition date:	2000-04-05
Last modified:	2023-09-18
Release status:	OBS
Processing site:	EBI
Replaced by:	IDS
Derived from:	1E0O