IQZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.39Å	1.39Å	Aromatic
C1	C6	doub	1.38Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	doub	1.42Å	1.45Å	Aromatic
C2	N7	sing	1.37Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	C9	sing	1.45Å	1.45Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N7	C8	sing	1.34Å	1.35Å	Aromatic
N7	HN7	sing	0.97Å	1.00Å
C8	C9	doub	1.39Å	1.41Å	Aromatic
C8	C10	sing	1.51Å	1.53Å
C9	C13	sing	1.42Å	1.42Å
C10	N11	sing	1.47Å	1.50Å
C10	C16	sing	1.53Å	1.55Å
C10	H10	sing	1.09Å	1.10Å
N11	C12	sing	1.47Å	1.49Å
N11	C19	sing	1.47Å	1.49Å
C12	C13	sing	1.51Å	1.57Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	O29	doub	1.21Å	1.20Å
C16	C17	sing	1.53Å	1.54Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	C18	sing	1.53Å	1.55Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	C19	sing	1.53Å	1.55Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C4	C5	doub	1.38Å	1.42Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.1°	117.2°
C2	C1	H1	120.0°	121.4°
C1	C2	C3	120.0°	120.6°
C1	C2	N7	132.2°	131.4°
C6	C1	H1	119.9°	121.4°
C1	C6	C5	120.3°	122.1°
C1	C6	H6	119.9°	118.9°
C3	C2	N7	107.8°	107.9°
C2	C3	C4	119.6°	121.3°
C2	C3	C9	106.1°	105.5°
C2	N7	C8	109.1°	110.5°
C2	N7	HN7	125.4°	124.8°
C4	C3	C9	134.3°	133.2°
C3	C4	H4	119.8°	121.5°
C3	C4	C5	120.5°	116.9°
C3	C9	C8	106.0°	106.6°
C3	C9	C13	130.2°	132.0°
H4	C4	C5	119.8°	121.6°
C6	C5	H5	120.2°	119.0°
C5	C6	H6	119.9°	118.9°
C6	C5	C4	119.6°	121.9°
H5	C5	C4	120.2°	119.1°
C8	N7	HN7	125.4°	124.7°
N7	C8	C9	111.0°	109.4°
N7	C8	C10	127.2°	129.0°
C9	C8	C10	121.8°	121.6°
C8	C9	C13	123.9°	121.3°
C8	C10	N11	108.9°	108.4°
C8	C10	C16	110.0°	108.8°
C8	C10	H10	110.0°	109.7°
C9	C13	C12	115.2°	116.9°
C9	C13	O29	123.3°	121.5°
N11	C10	C16	110.9°	109.6°
N11	C10	H10	109.0°	109.8°
C10	N11	C12	114.7°	112.8°
C10	N11	C19	110.8°	111.1°
C16	C10	H10	108.0°	110.6°
C10	C16	C17	109.8°	109.5°
C10	C16	H161	109.3°	109.5°
C10	C16	H162	109.2°	109.4°
C12	N11	C19	111.6°	110.5°
N11	C12	C13	113.1°	110.4°
N11	C12	H121	108.3°	109.3°
N11	C12	H122	107.4°	109.3°
N11	C19	C18	112.5°	109.7°
N11	C19	H191	108.5°	109.4°
N11	C19	H192	107.8°	109.5°
C13	C12	H121	108.2°	109.3°
C13	C12	H122	107.4°	109.4°
C12	C13	O29	121.4°	121.6°
H121	C12	H122	112.4°	109.1°
C17	C16	H161	109.4°	109.5°
C17	C16	H162	109.3°	109.5°
C16	C17	C18	111.3°	109.0°
C16	C17	H171	108.9°	109.5°
C16	C17	H172	108.5°	109.6°
H161	C16	H162	109.8°	109.5°
C18	C17	H171	108.9°	109.6°
C18	C17	H172	108.4°	109.6°
C17	C18	C19	111.7°	109.1°
C17	C18	H181	108.7°	109.5°
C17	C18	H182	108.3°	109.6°
H171	C17	H172	110.9°	109.6°
C19	C18	H181	108.8°	109.5°
C19	C18	H182	108.2°	109.5°
C18	C19	H191	108.4°	109.4°
C18	C19	H192	107.8°	109.5°
H181	C18	H182	111.2°	109.6°
H191	C19	H192	111.9°	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	N7	179.7°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	C9	179.8°	180.0°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	H6	179.9°	180.0°
C1	C2	N7	C8	179.7°	179.7°
C1	C2	N7	HN7	0.3°	0.2°
C6	C1	C2	C3	0.2°	0.0°
C6	C1	C2	N7	179.8°	180.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	179.9°	180.0°
C1	C6	C5	C4	0.1°	0.1°
H1	C1	C2	C3	179.8°	179.8°
H1	C1	C2	N7	0.2°	0.1°
H1	C1	C6	C5	179.9°	179.8°
H1	C1	C6	H6	0.1°	0.2°
C2	C3	C4	C9	179.9°	180.0°
C2	C3	C4	H4	179.7°	180.0°
C3	C2	N7	C8	0.1°	0.3°
C3	C2	N7	HN7	179.9°	179.8°
C2	C3	C9	C8	0.0°	0.2°
C2	C3	C9	C13	180.0°	179.9°
C2	C3	C4	C5	0.3°	0.1°
N7	C2	C3	C4	180.0°	179.9°
N7	C2	C3	C9	0.1°	0.1°
C2	N7	C8	HN7	180.0°	179.9°
C2	N7	C8	C9	0.1°	0.5°
C2	N7	C8	C10	179.5°	179.1°
C3	C4	H4	C5	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.1°
C3	C4	C5	H5	179.8°	180.0°
C4	C3	C9	C8	179.9°	179.8°
C4	C3	C9	C13	0.1°	0.1°
C9	C3	C4	H4	0.2°	0.0°
C3	C9	C8	N7	0.1°	0.4°
C3	C9	C8	C13	180.0°	179.9°
C3	C9	C8	C10	179.5°	179.2°
C3	C9	C13	C12	180.0°	177.2°
C3	C9	C13	O29	0.0°	2.7°
C9	C3	C4	C5	179.8°	180.0°
H4	C4	C5	C6	179.8°	179.9°
H4	C4	C5	H5	0.2°	0.0°
C6	C5	H5	C4	180.0°	179.9°
H5	C5	C6	H6	0.1°	0.1°
H6	C6	C5	C4	179.9°	180.0°
N7	C8	C9	C10	179.4°	179.6°
N7	C8	C9	C13	179.9°	179.7°
N7	C8	C10	N11	155.3°	154.7°
N7	C8	C10	C16	33.6°	35.6°
N7	C8	C10	H10	85.2°	85.5°
HN7	N7	C8	C9	179.9°	179.7°
HN7	N7	C8	C10	0.5°	0.8°
C9	C8	C10	N11	25.4°	24.8°
C9	C8	C10	C16	147.1°	143.9°
C9	C8	C10	H10	94.1°	95.0°
C8	C9	C13	C12	0.1°	2.9°
C8	C9	C13	O29	179.9°	177.2°
C10	C8	C9	C13	0.5°	0.7°
C8	C10	N11	C16	121.2°	118.6°
C8	C10	N11	H10	120.1°	119.8°
C8	C10	C16	H10	120.1°	120.5°
C8	C10	N11	C12	51.2°	55.5°
C8	C10	N11	C19	178.7°	179.8°
C8	C10	C16	C17	179.9°	177.4°
C8	C10	C16	H161	59.9°	57.3°
C8	C10	C16	H162	60.2°	62.7°
C9	C13	C12	N11	25.2°	32.2°
C9	C13	C12	O29	180.0°	179.9°
C9	C13	C12	H121	145.2°	152.5°
C9	C13	C12	H122	93.1°	88.1°
N11	C10	C16	H10	119.4°	121.1°
C10	N11	C12	C19	127.1°	125.1°
C10	N11	C12	C13	52.8°	60.5°
C10	N11	C12	H121	172.8°	179.2°
C10	N11	C12	H122	65.6°	59.9°
N11	C10	C16	C17	59.4°	59.0°
N11	C10	C16	H161	60.6°	61.0°
N11	C10	C16	H162	179.3°	179.0°
C10	N11	C19	C18	56.1°	61.6°
C10	N11	C19	H191	63.9°	58.5°
C10	N11	C19	H192	174.8°	178.3°
C16	C10	N11	C12	172.4°	174.1°
C16	C10	N11	C19	60.2°	61.2°
C10	C16	C17	H161	120.0°	120.0°
C10	C16	C17	H162	119.8°	119.9°
C10	C16	H161	H162	119.8°	120.0°
C10	C16	C17	C18	54.5°	57.9°
C10	C16	C17	H171	174.5°	177.7°
C10	C16	C17	H172	64.8°	62.0°
H10	C10	N11	C12	68.9°	64.3°
H10	C10	N11	C19	58.6°	60.4°
H10	C10	C16	C17	60.0°	62.1°
H10	C10	C16	H161	180.0°	177.9°
H10	C10	C16	H162	59.9°	57.9°
N11	C12	C13	H121	120.0°	120.3°
N11	C12	C13	H122	118.4°	120.3°
N11	C12	H121	H122	118.5°	119.5°
N11	C12	C13	O29	154.8°	147.8°
C12	N11	C19	C18	174.8°	172.4°
C12	N11	C19	H191	65.2°	67.5°
C12	N11	C19	H192	56.1°	52.3°
C19	N11	C12	C13	179.9°	174.4°
C19	N11	C12	H121	60.2°	54.2°
C19	N11	C12	H122	61.5°	65.2°
N11	C19	C18	C17	51.5°	59.4°
N11	C19	C18	H191	120.0°	120.1°
N11	C19	C18	H192	118.7°	120.1°
N11	C19	C18	H181	68.5°	60.4°
N11	C19	C18	H182	170.6°	179.4°
N11	C19	H191	H192	118.8°	119.9°
C13	C12	H121	H122	118.5°	119.6°
H121	C12	C13	O29	34.8°	27.6°
H122	C12	C13	O29	86.8°	91.8°
C17	C16	H161	H162	119.9°	120.0°
C16	C17	C18	H171	120.0°	119.9°
C16	C17	C18	H172	119.2°	119.9°
C16	C17	H171	H172	119.3°	120.2°
C16	C17	C18	C19	50.7°	57.9°
C16	C17	C18	H181	69.3°	61.9°
C16	C17	C18	H182	169.7°	177.8°
H161	C16	C17	C18	65.5°	62.2°
H161	C16	C17	H171	54.5°	57.7°
H161	C16	C17	H172	175.2°	177.9°
H162	C16	C17	C18	174.3°	177.8°
H162	C16	C17	H171	65.7°	62.3°
H162	C16	C17	H172	55.1°	57.9°
C18	C17	H171	H172	119.2°	120.2°
C17	C18	C19	H181	120.0°	119.9°
C17	C18	C19	H182	119.1°	119.9°
C17	C18	H181	H182	119.1°	120.2°
C17	C18	C19	H191	68.5°	60.6°
C17	C18	C19	H192	170.2°	179.6°
H171	C17	C18	C19	170.7°	177.8°
H171	C17	C18	H181	50.7°	58.0°
H171	C17	C18	H182	70.3°	62.3°
H172	C17	C18	C19	68.6°	62.0°
H172	C17	C18	H181	171.4°	178.2°
H172	C17	C18	H182	50.5°	57.9°
C19	C18	H181	H182	119.1°	120.2°
C18	C19	H191	H192	118.7°	119.9°
H181	C18	C19	H191	171.5°	179.5°
H181	C18	C19	H192	50.2°	59.7°
H182	C18	C19	H191	50.6°	59.3°
H182	C18	C19	H192	70.7°	60.5°

Definition date:	2004-01-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1S1J