Q23

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	S1	sing	1.84Å	1.83Å
C1	C4	sing	1.55Å	1.55Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
O1	S1	doub	1.42Å	1.50Å
S1	C2	sing	1.78Å	1.83Å
S1	O2	doub	1.42Å	1.50Å
C2	C3	doub	1.30Å	1.54Å
S2	O3	sing	1.52Å	1.44Å
S2	O4	doub	1.42Å	1.51Å
S2	C5	sing	1.76Å	1.79Å
S2	O5	doub	1.42Å	1.50Å
C3	C4	sing	1.50Å	1.55Å
O3	C4	sing	1.43Å	1.46Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C10	sing	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C1	C4	99.8°	99.8°
S1	C1	H1	112.8°	111.3°
S1	C1	H1A	112.8°	111.4°
C1	S1	O1	112.4°	111.6°
C1	S1	C2	98.9°	96.9°
C1	S1	O2	112.6°	111.7°
C4	C1	H1	112.9°	111.4°
C4	C1	H1A	112.8°	111.3°
C1	C4	C3	105.1°	109.8°
C1	C4	O3	113.0°	109.4°
C1	C4	H4	111.3°	109.4°
H1	C1	H1A	105.9°	111.2°
O1	S1	C2	112.1°	105.5°
O1	S1	O2	110.8°	122.0°
C2	S1	O2	109.4°	105.6°
S1	C2	C3	101.4°	107.6°
S1	C2	H2	129.3°	126.2°
C2	C3	C4	105.0°	119.1°
C3	C2	H2	129.3°	126.2°
C2	C3	H3	127.5°	120.4°
O3	S2	O4	109.0°	106.4°
O3	S2	C5	111.4°	107.2°
O3	S2	O5	109.1°	106.4°
S2	O3	C4	114.9°	114.0°
O4	S2	C5	108.3°	106.3°
O4	S2	O5	109.7°	123.2°
C5	S2	O5	109.5°	106.4°
S2	C5	C6	120.8°	120.0°
S2	C5	C10	120.6°	120.0°
C3	C4	O3	112.8°	109.4°
C3	C4	H4	111.5°	109.4°
C4	C3	H3	127.5°	120.4°
O3	C4	H4	103.4°	109.4°
C6	C5	C10	118.6°	120.0°
C5	C6	C7	120.8°	120.0°
C5	C6	H6	119.6°	120.0°
C5	C10	C9	120.6°	120.0°
C5	C10	H10	119.7°	120.1°
C7	C6	H6	119.6°	120.1°
C6	C7	C8	120.0°	120.0°
C6	C7	H7	120.0°	120.0°
C8	C7	H7	120.0°	120.0°
C7	C8	C9	119.6°	120.0°
C7	C8	H8	120.2°	120.0°
C9	C8	H8	120.2°	120.0°
C8	C9	C10	120.4°	120.0°
C8	C9	H9	119.8°	120.0°
C10	C9	H9	119.8°	120.0°
C9	C10	H10	119.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C1	C4	H1	120.0°	117.6°
S1	C1	C4	H1A	120.0°	117.7°
S1	C1	H1	H1A	123.9°	124.8°
C1	S1	O1	C2	110.4°	104.2°
C1	S1	O1	O2	127.0°	135.7°
C1	S1	C2	O2	118.0°	114.8°
C1	S1	C2	C3	12.1°	14.4°
S1	C1	C4	C3	45.8°	25.1°
S1	C1	C4	O3	169.1°	95.0°
S1	C1	C4	H4	75.1°	145.2°
C1	S1	C2	H2	167.9°	165.6°
C4	C1	H1	H1A	123.9°	124.8°
C4	C1	S1	O1	99.1°	132.3°
C4	C1	S1	C2	19.3°	22.5°
C4	C1	S1	O2	134.8°	87.3°
C1	C4	C3	C2	59.3°	18.6°
C1	C4	O3	S2	80.9°	145.0°
C1	C4	C3	O3	123.5°	120.1°
C1	C4	C3	H4	120.7°	120.1°
C1	C4	O3	H4	120.4°	119.8°
C1	C4	C3	H3	120.7°	161.3°
H1	C1	S1	O1	140.9°	110.1°
H1	C1	S1	C2	100.7°	140.2°
H1	C1	S1	O2	14.8°	30.3°
H1	C1	C4	C3	74.2°	142.7°
H1	C1	C4	O3	49.1°	22.6°
H1	C1	C4	H4	164.9°	97.2°
H1A	C1	S1	O1	20.9°	14.6°
H1A	C1	S1	C2	139.3°	95.1°
H1A	C1	S1	O2	105.2°	155.0°
H1A	C1	C4	C3	165.8°	92.6°
H1A	C1	C4	O3	70.9°	147.3°
H1A	C1	C4	H4	44.9°	27.5°
O1	S1	C2	O2	123.4°	130.4°
O1	S1	C2	C3	130.8°	129.1°
O1	S1	C2	H2	49.2°	50.9°
S1	C2	C3	H2	180.0°	180.0°
S1	C2	C3	C4	40.6°	0.3°
S1	C2	C3	H3	139.4°	179.6°
O2	S1	C2	C3	105.8°	100.5°
O2	S1	C2	H2	74.2°	79.5°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	O3	177.2°	101.5°
C2	C3	C4	H4	61.4°	138.7°
O3	S2	O4	C5	121.3°	114.1°
O3	S2	O4	O5	119.3°	123.0°
O3	S2	C5	O5	120.7°	113.6°
S2	O3	C4	C3	38.1°	94.6°
S2	O3	C4	H4	158.7°	25.2°
O3	S2	C5	C6	66.3°	90.0°
O3	S2	C5	C10	114.2°	90.2°
O4	S2	C5	O5	119.5°	132.9°
O4	S2	O3	C4	60.1°	38.5°
O4	S2	C5	C6	53.5°	156.5°
O4	S2	C5	C10	126.0°	23.3°
C5	S2	O3	C4	179.4°	74.9°
S2	C5	C6	C10	179.5°	179.8°
S2	C5	C6	C7	179.7°	180.0°
S2	C5	C6	H6	0.3°	0.0°
S2	C5	C10	C9	179.8°	179.8°
S2	C5	C10	H10	0.2°	0.0°
O5	S2	O3	C4	59.6°	171.5°
O5	S2	C5	C6	173.0°	23.6°
O5	S2	C5	C10	6.5°	156.2°
C3	C4	O3	H4	120.6°	119.8°
C4	C3	C2	H2	139.4°	179.7°
O3	C4	C3	H3	2.8°	78.6°
H4	C4	C3	H3	118.6°	41.2°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.0°	0.0°
C5	C6	C7	H7	180.0°	179.9°
C6	C5	C10	C9	0.3°	0.5°
C6	C5	C10	H10	179.7°	179.7°
C10	C5	C6	C7	0.2°	0.2°
C10	C5	C6	H6	179.8°	179.7°
C5	C10	C9	C8	0.3°	0.5°
C5	C10	C9	H10	180.0°	179.8°
C5	C10	C9	H9	179.7°	179.7°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C6	C7	C8	H8	179.9°	179.9°
H6	C6	C7	C8	180.0°	180.0°
H6	C6	C7	H7	0.0°	0.1°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.2°
C7	C8	C9	H9	179.9°	180.0°
H7	C7	C8	C9	179.9°	179.9°
H7	C7	C8	H8	0.1°	0.0°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	H10	179.7°	179.7°
H8	C8	C9	C10	179.9°	179.9°
H8	C8	C9	H9	0.1°	0.1°
H9	C9	C10	H10	0.2°	0.1°
H2	C2	C3	H3	40.6°	0.4°

Definition date:	2011-04-07
Last modified:	2012-04-20
Release status:	REL
Processing site:	RCSB
Derived from:	3QYI