QQ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.37Å	Aromatic
C1	C6	doub	1.38Å	1.37Å	Aromatic
C2	C3	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C24	N23	sing	1.32Å	1.34Å	Aromatic
C24	N25	doub	1.31Å	1.34Å	Aromatic
C10	N11	doub	1.30Å	1.29Å	Aromatic
C10	N9	sing	1.35Å	1.34Å	Aromatic
C4	C7	sing	1.48Å	1.48Å	Aromatic
C21	C22	sing	1.42Å	1.44Å	Aromatic
C21	C26	doub	1.40Å	1.38Å	Aromatic
C21	N20	sing	1.34Å	1.41Å	Aromatic
C7	C8	doub	1.39Å	1.36Å	Aromatic
C7	N11	sing	1.34Å	1.39Å	Aromatic
C8	C19	sing	1.47Å	1.47Å	Aromatic
C8	N9	sing	1.38Å	1.38Å	Aromatic
C22	N23	doub	1.32Å	1.36Å	Aromatic
C22	N28	sing	1.38Å	1.33Å
C26	N25	sing	1.33Å	1.32Å	Aromatic
C26	S27	sing	1.76Å	1.73Å	Aromatic
C19	N20	doub	1.29Å	1.31Å	Aromatic
C19	S27	sing	1.76Å	1.74Å	Aromatic
C16	C15	sing	1.53Å	1.51Å
C16	C17	sing	1.53Å	1.50Å
C15	C14	sing	1.53Å	1.51Å
C17	C18	sing	1.53Å	1.51Å
C14	C13	sing	1.53Å	1.50Å
C18	C13	sing	1.53Å	1.50Å
C13	C12	sing	1.53Å	1.48Å
C12	N9	sing	1.46Å	1.46Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N28	H281	sing	0.97Å	1.00Å
N28	H282	sing	0.97Å	1.00Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.1°	120.3°
C1	C2	C3	120.1°	120.2°
C2	C1	H1	120.0°	119.9°
C1	C2	H2	119.9°	120.0°
C1	C6	C5	120.4°	120.1°
C6	C1	H1	119.9°	119.8°
C1	C6	H6	119.8°	120.0°
C2	C3	C4	120.4°	119.9°
C3	C2	H2	119.9°	119.9°
C2	C3	H3	119.9°	120.1°
C6	C5	C4	120.4°	119.9°
C5	C6	H6	119.8°	119.9°
C6	C5	H5	119.8°	120.1°
C3	C4	C5	118.6°	119.7°
C3	C4	C7	120.5°	120.2°
C4	C3	H3	119.8°	120.0°
C5	C4	C7	120.9°	120.1°
C4	C5	H5	119.8°	120.1°
N23	C24	N25	126.6°	121.9°
C24	N23	C22	118.4°	121.4°
N23	C24	H24	116.7°	119.0°
C24	N25	C26	114.5°	121.0°
N25	C24	H24	116.7°	119.1°
N11	C10	N9	113.8°	109.7°
C10	N11	C7	104.4°	109.6°
N11	C10	H10	123.1°	125.2°
C10	N9	C8	106.3°	107.3°
C10	N9	C12	124.6°	126.3°
N9	C10	H10	123.1°	125.1°
C4	C7	C8	129.7°	126.3°
C4	C7	N11	120.1°	126.4°
C22	C21	C26	115.8°	117.0°
C22	C21	N20	131.8°	129.9°
C21	C22	N23	118.7°	119.0°
C21	C22	N28	124.2°	120.5°
C26	C21	N20	112.3°	113.1°
C21	C26	N25	125.9°	119.6°
C21	C26	S27	111.9°	108.4°
C21	N20	C19	112.3°	117.8°
C8	C7	N11	110.2°	107.3°
C7	C8	C19	130.5°	127.0°
C7	C8	N9	105.4°	106.1°
C19	C8	N9	124.1°	126.9°
C8	C19	N20	125.2°	124.9°
C8	C19	S27	120.2°	124.8°
C8	N9	C12	129.1°	126.4°
N23	C22	N28	117.1°	120.5°
C22	N28	H281	109.5°	120.0°
C22	N28	H282	109.4°	120.0°
N25	C26	S27	122.1°	132.0°
C26	S27	C19	89.0°	90.4°
N20	C19	S27	114.5°	110.3°
C15	C16	C17	111.6°	109.5°
C16	C15	C14	110.2°	109.4°
C15	C16	H161	108.8°	109.5°
C15	C16	H162	108.3°	109.5°
C16	C15	H151	109.3°	109.4°
C16	C15	H152	109.1°	109.5°
C16	C17	C18	110.2°	109.5°
C17	C16	H161	108.8°	109.4°
C17	C16	H162	108.3°	109.4°
C16	C17	H171	109.2°	109.4°
C16	C17	H172	109.1°	109.5°
C15	C14	C13	110.3°	109.5°
C14	C15	H151	109.2°	109.5°
C14	C15	H152	109.1°	109.5°
C15	C14	H141	109.2°	109.5°
C15	C14	H142	109.0°	109.4°
C17	C18	C13	109.5°	109.4°
C18	C17	H171	109.2°	109.5°
C18	C17	H172	109.1°	109.5°
C17	C18	H181	109.5°	109.5°
C17	C18	H182	109.5°	109.5°
C14	C13	C18	107.4°	109.5°
C14	C13	C12	111.0°	109.5°
C13	C14	H141	109.2°	109.4°
C13	C14	H142	109.0°	109.5°
C14	C13	H13	111.0°	109.4°
C18	C13	C12	112.7°	109.4°
C13	C18	H181	109.5°	109.5°
C13	C18	H182	109.5°	109.5°
C18	C13	H13	109.3°	109.5°
C13	C12	N9	115.6°	109.5°
C12	C13	H13	105.5°	109.5°
C13	C12	H121	107.5°	109.5°
C13	C12	H122	106.1°	109.5°
N9	C12	H121	107.5°	109.5°
N9	C12	H122	106.1°	109.4°
H281	N28	H282	109.5°	120.0°
H161	C16	H162	111.2°	109.5°
H151	C15	H152	110.0°	109.5°
H171	C17	H172	110.0°	109.5°
H141	C14	H142	110.1°	109.5°
H181	C18	H182	109.5°	109.5°
H121	C12	H122	114.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C6	C5	0.4°	0.0°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C6	H6	179.6°	180.0°
C1	C2	C3	H3	179.9°	180.0°
C6	C1	C2	C3	0.4°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C6	C1	C2	H2	179.6°	180.0°
C1	C6	C5	H5	179.9°	179.9°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	C7	178.9°	179.9°
C3	C2	C1	H1	179.6°	179.7°
C6	C5	C4	C3	0.1°	0.0°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C7	178.9°	180.0°
C5	C6	C1	H1	179.6°	179.8°
C3	C4	C5	C7	179.1°	180.0°
C3	C4	C7	C8	36.9°	139.1°
C3	C4	C7	N11	143.4°	40.9°
C4	C3	C2	H2	179.9°	179.9°
C3	C4	C5	H5	179.9°	179.9°
C5	C4	C7	C8	142.1°	40.9°
C5	C4	C7	N11	37.5°	139.0°
C4	C5	C6	H6	179.8°	180.0°
C5	C4	C3	H3	179.9°	180.0°
N23	C24	N25	H24	180.0°	179.7°
C24	N23	C22	C21	0.1°	0.0°
C24	N23	C22	N28	179.9°	179.9°
N23	C24	N25	C26	0.2°	0.1°
C24	N25	C26	C21	0.6°	0.1°
N25	C24	N23	C22	0.5°	0.0°
C24	N25	C26	S27	179.6°	179.9°
N11	C10	N9	H10	180.0°	179.7°
C10	N11	C7	C4	179.8°	180.0°
C10	N11	C7	C8	0.5°	0.0°
N11	C10	N9	C8	0.4°	0.0°
N11	C10	N9	C12	179.2°	180.0°
C10	N9	C8	C7	0.0°	0.0°
N9	C10	N11	C7	0.6°	0.0°
C10	N9	C8	C19	179.9°	180.0°
C10	N9	C8	C12	178.8°	180.0°
C10	N9	C12	C13	81.0°	98.2°
C10	N9	C12	H121	159.0°	21.9°
C10	N9	C12	H122	36.2°	141.8°
C4	C7	C8	N11	179.6°	180.0°
C4	C7	C8	C19	0.1°	0.0°
C4	C7	C8	N9	180.0°	180.0°
C7	C4	C3	H3	1.1°	0.0°
C7	C4	C5	H5	1.1°	0.1°
C22	C21	C26	N20	178.6°	179.9°
C21	C22	N23	N28	180.0°	180.0°
C22	C21	C26	N25	1.0°	0.1°
C22	C21	C26	S27	179.2°	180.0°
C22	C21	N20	C19	178.5°	180.0°
C21	C22	N28	H281	117.8°	0.0°
C21	C22	N28	H282	122.2°	180.0°
C26	C21	C22	N23	0.5°	0.0°
C26	C21	C22	N28	179.5°	180.0°
C21	C26	N25	S27	179.8°	179.9°
C26	C21	N20	C19	0.3°	0.1°
C21	C26	S27	C19	0.6°	0.0°
C21	N20	C19	C8	177.0°	180.0°
N20	C21	C22	N23	178.8°	179.9°
N20	C21	C22	N28	1.3°	0.1°
N20	C21	C26	N25	179.5°	180.0°
N20	C21	C26	S27	0.6°	0.0°
C21	N20	C19	S27	0.2°	0.1°
C7	C8	C19	N9	179.9°	180.0°
C7	C8	C19	N20	43.7°	47.4°
C7	C8	C19	S27	133.4°	132.5°
C7	C8	N9	C12	178.8°	180.0°
N11	C7	C8	C19	179.6°	180.0°
N11	C7	C8	N9	0.3°	0.0°
C7	N11	C10	H10	179.4°	179.7°
C8	C19	S27	C26	176.9°	179.9°
C8	C19	N20	S27	177.2°	179.9°
C19	C8	N9	C12	1.3°	0.1°
N9	C8	C19	N20	136.2°	132.6°
N9	C8	C19	S27	46.8°	47.5°
C8	N9	C12	C13	100.5°	81.9°
C8	N9	C10	H10	179.6°	179.7°
C8	N9	C12	H121	19.5°	158.0°
C8	N9	C12	H122	142.3°	38.1°
C22	N23	C24	H24	179.4°	179.7°
N23	C22	N28	H281	62.2°	180.0°
N23	C22	N28	H282	57.8°	0.0°
C22	N28	H281	H282	120.0°	180.0°
N25	C26	S27	C19	179.5°	179.9°
C26	N25	C24	H24	179.8°	179.8°
C26	S27	C19	N20	0.5°	0.0°
C15	C16	C17	H161	120.0°	120.0°
C15	C16	C17	H162	119.1°	120.0°
C16	C15	C14	H151	120.0°	120.0°
C16	C15	C14	H152	119.7°	120.0°
C15	C16	C17	C18	54.7°	60.0°
C16	C15	C14	C13	58.0°	60.0°
C15	C16	H161	H162	119.1°	120.0°
C16	C15	H151	H152	119.7°	120.0°
C15	C16	C17	H171	65.3°	60.0°
C15	C16	C17	H172	174.4°	180.0°
C16	C15	C14	H141	62.0°	60.0°
C16	C15	C14	H142	177.6°	180.0°
C17	C16	C15	C14	53.6°	60.0°
C16	C17	C18	H171	120.0°	120.0°
C16	C17	C18	H172	119.7°	120.0°
C16	C17	C18	C13	60.1°	60.0°
C17	C16	H161	H162	119.1°	119.9°
C17	C16	C15	H151	173.6°	180.0°
C17	C16	C15	H152	66.1°	60.0°
C16	C17	H171	H172	119.7°	120.0°
C16	C17	C18	H181	179.9°	180.0°
C16	C17	C18	H182	59.9°	60.0°
C15	C14	C13	H141	120.0°	120.0°
C15	C14	C13	H142	119.7°	120.0°
C15	C14	C13	C18	62.9°	60.0°
C15	C14	C13	C12	173.5°	180.0°
C14	C15	C16	H161	173.6°	180.0°
C14	C15	C16	H162	65.5°	60.0°
C14	C15	H151	H152	119.7°	120.0°
C15	C14	H141	H142	119.7°	120.0°
C15	C14	C13	H13	56.5°	60.0°
C17	C18	C13	C14	63.6°	60.0°
C17	C18	C13	H181	120.0°	120.0°
C17	C18	C13	H182	120.0°	120.0°
C17	C18	C13	C12	173.9°	NaN°
C18	C17	C16	H161	174.7°	180.0°
C18	C17	C16	H162	64.4°	60.0°
C18	C17	H171	H172	119.7°	120.0°
C17	C18	H181	H182	120.0°	120.0°
C17	C18	C13	H13	56.9°	60.0°
C14	C13	C18	C12	122.5°	120.0°
C14	C13	C18	H13	120.5°	120.0°
C14	C13	C12	H13	120.4°	120.0°
C14	C13	C12	N9	142.2°	175.0°
C13	C14	C15	H151	178.0°	180.0°
C13	C14	C15	H152	61.7°	60.0°
C13	C14	H141	H142	119.7°	120.0°
C14	C13	C18	H181	176.4°	180.0°
C14	C13	C18	H182	56.4°	60.0°
C14	C13	C12	H121	22.2°	65.0°
C14	C13	C12	H122	100.6°	55.0°
C18	C13	C12	H13	119.2°	120.0°
C18	C13	C12	N9	21.7°	65.0°
C13	C18	C17	H171	59.9°	60.0°
C13	C18	C17	H172	179.8°	180.0°
C18	C13	C14	H141	57.0°	60.0°
C18	C13	C14	H142	177.4°	180.0°
C13	C18	H181	H182	120.0°	120.0°
C18	C13	C12	H121	98.3°	55.0°
C18	C13	C12	H122	138.9°	175.0°
C13	C12	N9	H121	120.0°	120.1°
C13	C12	N9	H122	117.2°	120.0°
C12	C13	C14	H141	66.5°	60.0°
C12	C13	C14	H142	53.9°	60.0°
C12	C13	C18	H181	53.9°	60.0°
C12	C13	C18	H182	66.1°	60.0°
C13	C12	H121	H122	117.5°	120.0°
C12	N9	C10	H10	0.8°	0.2°
N9	C12	C13	H13	97.5°	55.0°
N9	C12	H121	H122	117.5°	119.9°
H1	C1	C2	H2	0.4°	0.3°
H1	C1	C6	H6	0.4°	0.2°
H2	C2	C3	H3	0.1°	0.0°
H6	C6	C5	H5	0.2°	0.0°
H161	C16	C15	H151	66.4°	60.0°
H161	C16	C15	H152	53.9°	60.0°
H161	C16	C17	H171	54.7°	60.0°
H161	C16	C17	H172	65.6°	59.9°
H162	C16	C15	H151	54.5°	60.0°
H162	C16	C15	H152	174.8°	180.0°
H162	C16	C17	H171	175.6°	180.0°
H162	C16	C17	H172	55.3°	60.0°
H151	C15	C14	H141	58.0°	60.0°
H151	C15	C14	H142	62.4°	60.0°
H152	C15	C14	H141	178.3°	180.0°
H152	C15	C14	H142	57.9°	60.1°
H171	C17	C18	H181	60.1°	60.0°
H171	C17	C18	H182	179.9°	180.0°
H172	C17	C18	H181	60.2°	60.0°
H172	C17	C18	H182	59.8°	60.0°
H141	C14	C13	H13	176.5°	180.0°
H142	C14	C13	H13	63.2°	60.0°
H181	C18	C13	H13	63.1°	60.0°
H182	C18	C13	H13	176.9°	180.0°
H13	C13	C12	H121	142.5°	175.1°
H13	C13	C12	H122	19.7°	65.0°

Definition date:	2009-08-18
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WQB