Y3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.41Å	1.39Å	Aromatic
C1	O23	sing	1.36Å	1.37Å
C2	C3	sing	1.39Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.36Å	1.38Å	Aromatic
C3	S11	sing	1.76Å	1.79Å
C4	C5	sing	1.41Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.42Å	1.39Å	Aromatic
C5	C10	sing	1.40Å	1.38Å	Aromatic
C6	C7	sing	1.41Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	N15	sing	1.40Å	1.34Å
C8	C9	sing	1.39Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	doub	1.36Å	1.38Å	Aromatic
C9	S19	sing	1.76Å	1.80Å
C10	H10	sing	1.08Å	1.10Å
S11	O12	doub	1.42Å	1.43Å
S11	O13	doub	1.42Å	1.43Å
S11	O14	sing	1.52Å	1.43Å
O14	HO4	sing	0.97Å	0.95Å
N15	C16	sing	1.35Å	1.33Å
N15	HN5	sing	0.97Å	1.02Å
C16	O17	doub	1.21Å	1.23Å
C16	C18	sing	1.51Å	1.53Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
C18	H183	sing	1.09Å	1.12Å
S19	O20	doub	1.42Å	1.42Å
S19	O21	doub	1.42Å	1.42Å
S19	O22	sing	1.52Å	1.43Å
O22	HO2	sing	0.97Å	0.95Å
O23	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.2°	119.5°
C2	C1	O23	119.2°	120.3°
C1	C2	C3	119.9°	120.8°
C1	C2	H2	120.0°	119.6°
C6	C1	O23	120.6°	120.3°
C1	C6	C5	119.5°	119.4°
C1	C6	C7	120.6°	121.2°
C1	O23	HO3	119.2°	106.8°
C3	C2	H2	120.1°	119.6°
C2	C3	C4	120.4°	121.0°
C2	C3	S11	119.6°	119.5°
C4	C3	S11	120.0°	119.5°
C3	C4	C5	119.8°	119.9°
C3	C4	H4	120.2°	120.1°
C3	S11	O12	108.4°	105.8°
C3	S11	O13	109.5°	105.8°
C3	S11	O14	109.3°	107.4°
C5	C4	H4	120.1°	120.0°
C4	C5	C6	120.2°	119.4°
C4	C5	C10	119.4°	121.1°
C6	C5	C10	120.4°	119.4°
C5	C6	C7	119.9°	119.4°
C5	C10	C9	120.1°	120.0°
C5	C10	H10	120.0°	120.1°
C6	C7	C8	119.5°	119.4°
C6	C7	N15	119.4°	120.3°
C8	C7	N15	121.2°	120.3°
C7	C8	C9	120.2°	120.7°
C7	C8	H8	120.0°	119.6°
C7	N15	C16	124.6°	120.0°
C7	N15	HN5	117.9°	120.0°
C9	C8	H8	119.8°	119.7°
C8	C9	C10	120.0°	121.1°
C8	C9	S19	121.1°	119.5°
C10	C9	S19	118.9°	119.5°
C9	C10	H10	119.9°	120.0°
C9	S19	O20	108.5°	105.8°
C9	S19	O21	109.4°	105.8°
C9	S19	O22	110.3°	107.4°
O12	S11	O13	109.5°	125.4°
O12	S11	O14	110.1°	105.7°
O13	S11	O14	110.0°	105.7°
S11	O14	HO4	109.3°	106.8°
C16	N15	HN5	117.5°	119.9°
N15	C16	O17	123.7°	120.0°
N15	C16	C18	115.8°	120.1°
O17	C16	C18	120.5°	120.0°
C16	C18	H181	115.9°	109.5°
C16	C18	H182	109.9°	109.5°
C16	C18	H183	109.9°	109.5°
H181	C18	H182	109.9°	109.4°
H181	C18	H183	109.9°	109.5°
H182	C18	H183	100.3°	109.4°
O20	S19	O21	109.5°	125.3°
O20	S19	O22	110.3°	105.8°
O21	S19	O22	108.7°	105.7°
S19	O22	HO2	110.3°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	O23	179.5°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	1.9°	0.1°
C1	C2	C3	S11	177.7°	180.0°
C2	C1	C6	C5	1.2°	0.6°
C2	C1	C6	C7	178.7°	179.6°
C2	C1	O23	HO3	180.0°	90.0°
C6	C1	C2	C3	1.9°	0.2°
C6	C1	C2	H2	178.1°	179.7°
C1	C6	C5	C4	0.4°	0.6°
C1	C6	C5	C7	179.9°	179.1°
C1	C6	C5	C10	179.6°	179.7°
C1	C6	C7	C8	179.9°	179.7°
C1	C6	C7	N15	0.1°	0.7°
C6	C1	O23	HO3	0.5°	89.7°
O23	C1	C2	C3	178.6°	180.0°
O23	C1	C2	H2	1.4°	0.0°
O23	C1	C6	C5	179.3°	179.7°
O23	C1	C6	C7	0.8°	0.6°
C2	C3	C4	S11	179.6°	179.9°
C2	C3	C4	C5	1.1°	0.1°
C2	C3	C4	H4	178.9°	179.9°
C2	C3	S11	O12	66.1°	22.5°
C2	C3	S11	O13	174.5°	157.4°
C2	C3	S11	O14	53.9°	90.1°
H2	C2	C3	C4	178.1°	179.9°
H2	C2	C3	S11	2.3°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.4°	0.3°
C3	C4	C5	C10	179.7°	180.0°
C4	C3	S11	O12	113.5°	157.4°
C4	C3	S11	O13	5.9°	22.5°
C4	C3	S11	O14	126.5°	90.0°
S11	C3	C4	C5	178.5°	179.9°
S11	C3	C4	H4	1.5°	0.0°
C3	S11	O12	O13	119.4°	123.2°
C3	S11	O12	O14	119.5°	113.7°
C3	S11	O13	O14	120.2°	113.7°
C3	S11	O14	HO4	180.0°	180.0°
C4	C5	C6	C10	180.0°	179.7°
C4	C5	C6	C7	179.5°	179.7°
C4	C5	C10	C9	179.6°	180.0°
C4	C5	C10	H10	0.4°	0.0°
H4	C4	C5	C6	179.6°	179.8°
H4	C4	C5	C10	0.3°	0.1°
C5	C6	C7	C8	0.2°	0.6°
C5	C6	C7	N15	180.0°	179.7°
C6	C5	C10	C9	0.4°	0.3°
C6	C5	C10	H10	179.7°	179.7°
C10	C5	C6	C7	0.5°	0.6°
C5	C10	C9	C8	0.0°	0.0°
C5	C10	C9	H10	180.0°	180.0°
C5	C10	C9	S19	179.9°	180.0°
C6	C7	C8	N15	179.8°	179.7°
C6	C7	C8	C9	0.1°	0.3°
C6	C7	C8	H8	179.8°	179.7°
C6	C7	N15	C16	158.9°	154.2°
C6	C7	N15	HN5	21.1°	25.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	S19	179.9°	180.0°
C8	C7	N15	C16	21.3°	25.4°
C8	C7	N15	HN5	158.8°	154.5°
N15	C7	C8	C9	179.7°	180.0°
N15	C7	C8	H8	0.3°	0.1°
C7	N15	C16	HN5	180.0°	179.9°
C7	N15	C16	O17	0.2°	5.9°
C7	N15	C16	C18	179.9°	174.1°
C8	C9	C10	S19	179.9°	180.0°
C8	C9	C10	H10	180.0°	180.0°
C8	C9	S19	O20	165.5°	157.4°
C8	C9	S19	O21	75.1°	22.6°
C8	C9	S19	O22	44.5°	90.0°
H8	C8	C9	C10	179.7°	180.0°
H8	C8	C9	S19	0.2°	0.0°
C10	C9	S19	O20	14.5°	22.6°
C10	C9	S19	O21	105.0°	157.4°
C10	C9	S19	O22	135.4°	90.0°
S19	C9	C10	H10	0.1°	0.0°
C9	S19	O20	O21	119.4°	123.1°
C9	S19	O20	O22	120.9°	113.8°
C9	S19	O21	O22	120.5°	113.7°
C9	S19	O22	HO2	180.0°	180.0°
O12	S11	O13	O14	121.1°	123.1°
O12	S11	O14	HO4	61.0°	67.4°
O13	S11	O14	HO4	59.7°	67.4°
N15	C16	O17	C18	179.9°	179.9°
N15	C16	C18	H181	180.0°	180.0°
N15	C16	C18	H182	54.7°	60.0°
N15	C16	C18	H183	54.7°	59.9°
HN5	N15	C16	O17	179.8°	174.2°
HN5	N15	C16	C18	0.1°	5.8°
O17	C16	C18	H181	0.1°	0.1°
O17	C16	C18	H182	125.4°	120.0°
O17	C16	C18	H183	125.2°	120.0°
C16	C18	H181	H182	125.2°	120.0°
C16	C18	H181	H183	125.3°	120.0°
C16	C18	H182	H183	115.7°	120.0°
H181	C18	H182	H183	115.7°	120.0°
O20	S19	O21	O22	120.6°	123.1°
O20	S19	O22	HO2	60.1°	67.3°
O21	S19	O22	HO2	60.0°	67.4°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1A5V