QAB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C1	sing	1.45Å	1.45Å	Aromatic
C7	C1	doub	1.37Å	1.38Å	Aromatic
C1	C2	sing	1.46Å	1.45Å
O1	C2	doub	1.22Å	1.23Å
C6	S1	sing	1.76Å	1.69Å	Aromatic
S1	C7	sing	1.70Å	1.71Å	Aromatic
C2	OXT	sing	1.35Å	1.38Å
C7	N3	sing	1.38Å	1.38Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN3A	sing	0.97Å	1.00Å
C6	C5	doub	1.34Å	1.38Å	Aromatic
C10	C5	sing	1.52Å	1.50Å
C13	C6	sing	1.52Å	1.50Å
C11	C10	sing	1.53Å	1.54Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C12	C11	sing	1.53Å	1.53Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.54Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
OXT	HOXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C1	C7	110.7°	113.3°
C5	C1	C2	122.7°	123.3°
C1	C5	C6	112.1°	112.4°
C1	C5	C10	126.3°	124.1°
C7	C1	C2	126.5°	123.4°
C1	C7	S1	112.4°	110.7°
C1	C7	N3	137.3°	124.6°
C1	C2	O1	121.8°	120.0°
C1	C2	OXT	117.4°	120.0°
O1	C2	OXT	120.5°	120.0°
C6	S1	C7	92.3°	92.8°
S1	C6	C5	112.4°	110.8°
S1	C6	C13	122.1°	124.9°
S1	C7	N3	110.2°	124.7°
C2	OXT	HOXT	109.5°	114.0°
C7	N3	HN3	109.5°	120.0°
C7	N3	HN3A	109.5°	120.0°
HN3	N3	HN3A	109.5°	120.0°
C6	C5	C10	121.6°	123.5°
C5	C6	C13	125.4°	124.3°
C5	C10	C11	111.9°	108.8°
C5	C10	H10	108.7°	109.6°
C5	C10	H10A	108.7°	109.5°
C6	C13	C12	110.6°	108.8°
C6	C13	H13	109.1°	109.4°
C6	C13	H13A	109.1°	109.7°
C11	C10	H10	108.7°	109.6°
C11	C10	H10A	108.7°	109.7°
C10	C11	C12	111.7°	109.2°
C10	C11	H11	108.8°	109.5°
C10	C11	H11A	108.7°	109.5°
H10	C10	H10A	110.2°	109.6°
C12	C11	H11	108.7°	109.5°
C12	C11	H11A	108.7°	109.6°
C11	C12	C13	111.6°	109.1°
C11	C12	H12	108.7°	109.5°
C11	C12	H12A	108.8°	109.5°
H11	C11	H11A	110.2°	109.5°
C13	C12	H12	108.8°	109.5°
C13	C12	H12A	108.8°	109.6°
C12	C13	H13	109.1°	109.6°
C12	C13	H13A	109.1°	109.6°
H12	C12	H12A	110.2°	109.6°
H13	C13	H13A	109.8°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C1	C7	C2	178.9°	179.7°
C5	C1	C2	O1	82.3°	90.0°
C1	C5	C6	S1	0.0°	0.0°
C5	C1	C7	S1	2.9°	0.3°
C5	C1	C2	OXT	91.9°	90.0°
C5	C1	C7	N3	178.2°	179.9°
C1	C5	C6	C10	179.2°	179.9°
C1	C5	C6	C13	178.4°	179.9°
C1	C5	C10	C11	164.3°	163.0°
C1	C5	C10	H10	44.2°	77.2°
C1	C5	C10	H10A	75.7°	43.0°
C7	C1	C2	O1	96.5°	90.3°
C1	C7	S1	C6	2.5°	0.3°
C1	C7	S1	N3	179.2°	179.8°
C7	C1	C2	OXT	89.3°	89.7°
C1	C7	N3	HN3	178.9°	179.7°
C1	C7	N3	HN3A	61.1°	0.4°
C7	C1	C5	C6	1.9°	0.3°
C7	C1	C5	C10	177.2°	179.8°
C1	C2	O1	OXT	174.0°	179.9°
C2	C1	C7	S1	178.2°	179.9°
C2	C1	C7	N3	0.7°	0.2°
C2	C1	C5	C6	179.2°	180.0°
C2	C1	C5	C10	1.7°	0.1°
C1	C2	OXT	HOXT	174.3°	179.9°
O1	C2	OXT	HOXT	0.0°	0.0°
C6	S1	C7	N3	178.2°	180.0°
S1	C6	C5	C13	178.4°	179.9°
S1	C6	C5	C10	179.1°	179.9°
S1	C6	C13	C12	165.4°	163.4°
S1	C6	C13	H13	45.4°	76.9°
S1	C6	C13	H13A	74.6°	43.5°
S1	C7	N3	HN3	0.0°	0.0°
S1	C7	N3	HN3A	120.0°	179.9°
C7	S1	C6	C5	1.4°	0.1°
C7	S1	C6	C13	179.9°	180.0°
C7	N3	HN3	HN3A	120.0°	179.9°
C6	C5	C10	C11	16.7°	17.1°
C6	C5	C10	H10	136.7°	102.7°
C6	C5	C10	H10A	103.3°	137.1°
C5	C6	C13	C12	16.3°	16.5°
C5	C6	C13	H13	136.3°	103.2°
C5	C6	C13	H13A	103.7°	136.4°
C10	C5	C6	C13	2.4°	0.1°
C5	C10	C11	H10	120.0°	119.8°
C5	C10	C11	H10A	120.0°	119.8°
C5	C10	H10	H10A	119.0°	120.2°
C5	C10	C11	C12	45.1°	50.6°
C5	C10	C11	H11	74.9°	170.5°
C5	C10	C11	H11A	165.1°	69.4°
C6	C13	C12	C11	44.4°	49.9°
C6	C13	C12	H13	120.0°	119.6°
C6	C13	C12	H13A	120.0°	120.0°
C6	C13	C12	H12	164.4°	70.0°
C6	C13	C12	H12A	75.6°	169.7°
C6	C13	H13	H13A	119.5°	120.4°
C11	C10	H10	H10A	119.0°	120.5°
C10	C11	C12	H11	120.0°	119.9°
C10	C11	C12	H11A	120.0°	119.9°
C10	C11	H11	H11A	119.1°	120.1°
C10	C11	C12	C13	61.0°	70.2°
C10	C11	C12	H12	179.0°	49.6°
C10	C11	C12	H12A	59.0°	169.8°
H10	C10	C11	C12	165.1°	69.3°
H10	C10	C11	H11	45.1°	50.7°
H10	C10	C11	H11A	74.9°	170.8°
H10A	C10	C11	C12	74.9°	170.4°
H10A	C10	C11	H11	165.1°	69.7°
H10A	C10	C11	H11A	45.1°	50.5°
C12	C11	H11	H11A	119.1°	120.2°
C11	C12	C13	H12	120.0°	119.9°
C11	C12	C13	H12A	120.0°	119.9°
C11	C12	H12	H12A	119.1°	120.1°
C11	C12	C13	H13	164.4°	69.7°
C11	C12	C13	H13A	75.6°	169.8°
H11	C11	C12	C13	59.0°	169.9°
H11	C11	C12	H12	61.0°	70.3°
H11	C11	C12	H12A	179.0°	49.9°
H11A	C11	C12	C13	179.0°	49.7°
H11A	C11	C12	H12	59.0°	169.5°
H11A	C11	C12	H12A	61.0°	70.3°
C13	C12	H12	H12A	119.1°	120.3°
C12	C13	H13	H13A	119.6°	120.3°
H12	C12	C13	H13	75.6°	170.4°
H12	C12	C13	H13A	44.4°	49.9°
H12A	C12	C13	H13	44.4°	50.1°
H12A	C12	C13	H13A	164.4°	70.3°

Definition date:	2011-08-22
Last modified:	2012-07-27
Release status:	REL
Processing site:	RCSB
Derived from:	3T7X