AQN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
H1	C1	sing	1.08Å	1.08Å
C1	C14	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.48Å	1.40Å
C2	C11	doub	1.41Å	1.40Å	Aromatic
O3	C3	doub	1.21Å	1.25Å
C3	C4	sing	1.48Å	1.40Å
C5	C4	doub	1.39Å	1.40Å	Aromatic
C4	C9	sing	1.41Å	1.40Å	Aromatic
H5	C5	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.40Å	Aromatic
H6	C6	sing	1.08Å	1.08Å
C6	C7	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C7	C8	sing	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	sing	1.48Å	1.40Å
C11	C10	sing	1.48Å	1.40Å
C10	O10	doub	1.21Å	1.25Å
C11	C12	sing	1.39Å	1.40Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C14	C13	sing	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
S15	C14	sing	1.76Å	1.77Å
OS1	S15	doub	1.42Å	1.45Å
OS2	S15	doub	1.42Å	1.46Å
S15	OS3	sing	1.52Å	1.45Å
OS3	HOS3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
H1	C1	C14	120.0°	120.1°
H1	C1	C2	120.0°	120.1°
C14	C1	C2	120.0°	119.8°
C1	C14	C13	119.5°	120.5°
C1	C14	S15	118.9°	119.8°
C1	C2	C3	119.3°	120.6°
C1	C2	C11	120.4°	119.7°
C3	C2	C11	120.2°	119.7°
C2	C3	O3	118.5°	120.4°
C2	C3	C4	119.7°	119.2°
C2	C11	C10	120.0°	119.7°
C2	C11	C12	119.3°	119.7°
O3	C3	C4	121.8°	120.4°
C3	C4	C5	121.2°	120.6°
C3	C4	C9	120.0°	119.6°
C5	C4	C9	118.8°	119.8°
C4	C5	H5	119.5°	120.1°
C4	C5	C6	121.0°	119.8°
C4	C9	C8	120.1°	119.7°
C4	C9	C10	120.2°	119.7°
H5	C5	C6	119.5°	120.1°
C5	C6	H6	120.1°	119.8°
C5	C6	C7	119.8°	120.5°
H6	C6	C7	120.1°	119.7°
C6	C7	H7	120.3°	119.8°
C6	C7	C8	119.3°	120.5°
H7	C7	C8	120.4°	119.7°
C7	C8	C9	120.9°	119.8°
C7	C8	H8	119.5°	120.1°
C9	C8	H8	119.5°	120.1°
C8	C9	C10	119.7°	120.6°
C9	C10	C11	119.7°	119.2°
C9	C10	O10	120.1°	120.4°
C11	C10	O10	120.2°	120.4°
C10	C11	C12	120.7°	120.6°
C11	C12	C13	119.9°	119.8°
C11	C12	H12	120.1°	120.1°
C13	C12	H12	120.0°	120.1°
C12	C13	C14	120.6°	120.4°
C12	C13	H13	119.7°	119.8°
C14	C13	H13	119.7°	119.8°
C13	C14	S15	121.7°	119.8°
C14	S15	OS1	105.2°	106.4°
C14	S15	OS2	104.8°	106.4°
C14	S15	OS3	104.8°	107.2°
OS1	S15	OS2	113.2°	123.2°
OS1	S15	OS3	113.8°	106.4°
OS2	S15	OS3	113.9°	106.4°
S15	OS3	HOS3	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
H1	C1	C14	C2	180.0°	179.7°
H1	C1	C2	C3	6.0°	0.4°
H1	C1	C2	C11	174.8°	179.7°
H1	C1	C14	C13	176.4°	179.7°
H1	C1	C14	S15	5.7°	0.2°
C14	C1	C2	C3	174.0°	179.8°
C14	C1	C2	C11	5.2°	0.1°
C1	C14	C13	C12	0.1°	0.1°
C1	C14	C13	S15	177.8°	179.9°
C1	C14	C13	H13	179.8°	180.0°
C1	C14	S15	OS1	45.9°	156.4°
C1	C14	S15	OS2	73.6°	23.5°
C1	C14	S15	OS3	166.2°	90.1°
C1	C2	C3	C11	179.2°	179.9°
C1	C2	C3	O3	3.3°	13.7°
C1	C2	C3	C4	177.3°	166.3°
C1	C2	C11	C10	176.4°	179.9°
C1	C2	C11	C12	3.0°	0.1°
C2	C1	C14	C13	3.6°	0.1°
C2	C1	C14	S15	174.3°	180.0°
C2	C3	O3	C4	179.4°	180.0°
C2	C3	C4	C5	179.2°	166.2°
C2	C3	C4	C9	0.2°	13.7°
C3	C2	C11	C10	4.4°	0.2°
C3	C2	C11	C12	176.1°	179.9°
C11	C2	C3	O3	175.9°	166.4°
C11	C2	C3	C4	3.5°	13.6°
C2	C11	C10	C9	2.0°	13.8°
C2	C11	C10	C12	179.4°	180.0°
C2	C11	C10	O10	178.6°	166.2°
C2	C11	C12	C13	0.7°	0.0°
C2	C11	C12	H12	179.3°	180.0°
O3	C3	C4	C5	1.4°	13.8°
O3	C3	C4	C9	179.2°	166.2°
C3	C4	C5	C9	179.5°	180.0°
C3	C4	C5	H5	2.3°	0.1°
C3	C4	C5	C6	177.7°	180.0°
C3	C4	C9	C8	177.8°	179.9°
C3	C4	C9	C10	2.2°	0.1°
C4	C5	H5	C6	180.0°	180.0°
C4	C5	C6	H6	179.2°	180.0°
C4	C5	C6	C7	0.8°	0.0°
C5	C4	C9	C8	1.6°	0.1°
C5	C4	C9	C10	178.4°	179.9°
C9	C4	C5	H5	178.2°	179.9°
C9	C4	C5	C6	1.7°	0.1°
C4	C9	C8	C7	0.7°	0.0°
C4	C9	C8	C10	180.0°	180.0°
C4	C9	C8	H8	179.3°	179.9°
C4	C9	C10	C11	1.2°	13.7°
C4	C9	C10	O10	178.1°	166.3°
H5	C5	C6	H6	0.8°	0.0°
H5	C5	C6	C7	179.1°	180.0°
C5	C6	H6	C7	180.0°	180.0°
C5	C6	C7	H7	179.8°	180.0°
C5	C6	C7	C8	0.2°	0.1°
H6	C6	C7	H7	0.2°	0.0°
H6	C6	C7	C8	179.8°	179.9°
C6	C7	H7	C8	180.0°	179.9°
C6	C7	C8	C9	0.3°	0.1°
C6	C7	C8	H8	179.7°	180.0°
H7	C7	C8	C9	179.7°	180.0°
H7	C7	C8	H8	0.3°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	179.4°	179.9°
C8	C9	C10	C11	178.7°	166.3°
C8	C9	C10	O10	1.9°	13.7°
H8	C8	C9	C10	0.6°	0.1°
C9	C10	C11	O10	179.4°	180.0°
C9	C10	C11	C12	178.5°	166.2°
C10	C11	C12	C13	179.9°	179.9°
C10	C11	C12	H12	0.1°	0.1°
O10	C10	C11	C12	0.9°	13.8°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	2.3°	0.0°
C11	C12	C13	H13	177.7°	179.9°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	S15	177.9°	180.0°
H12	C12	C13	C14	177.7°	180.0°
H12	C12	C13	H13	2.3°	0.1°
C13	C14	S15	OS1	136.3°	23.5°
C13	C14	S15	OS2	104.2°	156.4°
C13	C14	S15	OS3	16.0°	90.0°
H13	C13	C14	S15	2.1°	0.1°
C14	S15	OS1	OS2	113.8°	123.0°
C14	S15	OS1	OS3	114.1°	114.1°
C14	S15	OS2	OS3	113.9°	114.1°
C14	S15	OS3	HOS3	114.4°	180.0°
OS1	S15	OS2	OS3	132.1°	122.9°
OS1	S15	OS3	HOS3	0.0°	66.5°
OS2	S15	OS3	HOS3	131.7°	66.4°

Definition date:	2011-10-20
Last modified:	2011-12-23
Release status:	REL
Processing site:	RCSB
Derived from:	2LK1