APQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	sing	1.53Å	1.55Å
C10	S1	sing	1.81Å	1.81Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.56Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H123	sing	1.09Å	1.10Å
S1	C9	sing	1.81Å	1.86Å
C9	C2	sing	1.51Å	1.56Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C2	C3	sing	1.40Å	1.42Å	Aromatic
C2	C1	doub	1.37Å	1.41Å	Aromatic
C3	N3	sing	1.36Å	1.38Å	Aromatic
C3	C4	doub	1.41Å	1.42Å	Aromatic
N3	C8	doub	1.31Å	1.29Å	Aromatic
C8	N1	sing	1.36Å	1.34Å	Aromatic
C8	N2	sing	1.37Å	1.31Å
N1	C7	sing	1.35Å	1.34Å	Aromatic
N1	HN11	sing	0.97Å	1.00Å
C7	O1	doub	1.22Å	1.24Å
C7	C4	sing	1.47Å	1.53Å	Aromatic
C4	C5	sing	1.39Å	1.42Å	Aromatic
C5	C6	doub	1.38Å	1.42Å	Aromatic
C5	H51	sing	1.08Å	1.08Å
C6	N4	sing	1.40Å	1.36Å
C6	C1	sing	1.39Å	1.41Å	Aromatic
N4	HN41	sing	0.97Å	1.00Å
N4	HN42	sing	0.97Å	1.00Å
C1	H11	sing	1.08Å	1.08Å
N2	HN21	sing	0.97Å	1.00Å
N2	HN22	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	S1	108.9°	109.5°
C11	C10	H101	109.8°	109.5°
C11	C10	H102	109.7°	109.4°
C10	C11	C12	108.7°	109.5°
C10	C11	H111	109.9°	109.5°
C10	C11	H112	109.7°	109.5°
S1	C10	H101	109.8°	109.6°
S1	C10	H102	109.7°	109.4°
C10	S1	C9	108.2°	100.1°
H101	C10	H102	109.0°	109.4°
C12	C11	H111	109.9°	109.5°
C12	C11	H112	109.7°	109.4°
C11	C12	H121	109.4°	109.5°
C11	C12	H122	109.5°	109.4°
C11	C12	H123	109.5°	109.5°
H111	C11	H112	108.9°	109.4°
H121	C12	H122	109.5°	109.4°
H121	C12	H123	109.5°	109.5°
H122	C12	H123	109.4°	109.5°
S1	C9	C2	118.5°	109.5°
S1	C9	H91	104.5°	109.5°
S1	C9	H92	106.5°	109.4°
C2	C9	H91	104.4°	109.5°
C2	C9	H92	106.5°	109.5°
C9	C2	C3	118.2°	120.0°
C9	C2	C1	123.5°	120.0°
H91	C9	H92	116.9°	109.4°
C3	C2	C1	118.3°	119.9°
C2	C3	N3	121.0°	121.5°
C2	C3	C4	120.1°	119.5°
C2	C1	C6	122.4°	120.9°
C2	C1	H11	118.8°	119.6°
N3	C3	C4	118.8°	119.1°
C3	N3	C8	123.9°	121.5°
C3	C4	C7	114.7°	118.2°
C3	C4	C5	120.8°	120.0°
N3	C8	N1	121.6°	123.1°
N3	C8	N2	119.1°	118.4°
N1	C8	N2	119.3°	118.4°
C8	N1	C7	122.3°	120.5°
C8	N1	HN11	118.9°	119.7°
C8	N2	HN21	124.3°	120.0°
C8	N2	HN22	111.4°	120.0°
C7	N1	HN11	118.8°	119.8°
N1	C7	O1	122.4°	121.2°
N1	C7	C4	118.8°	117.6°
O1	C7	C4	118.8°	121.2°
C7	C4	C5	124.5°	121.8°
C4	C5	C6	119.0°	119.3°
C4	C5	H51	120.5°	120.3°
C6	C5	H51	120.5°	120.3°
C5	C6	N4	121.4°	119.8°
C5	C6	C1	119.4°	120.4°
N4	C6	C1	119.2°	119.8°
C6	N4	HN41	109.5°	120.0°
C6	N4	HN42	109.5°	120.0°
C6	C1	H11	118.8°	119.5°
HN41	N4	HN42	109.5°	120.0°
HN21	N2	HN22	124.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	S1	H101	120.2°	120.1°
C11	C10	S1	H102	120.0°	119.9°
C11	C10	H101	H102	120.2°	119.9°
C10	C11	C12	H111	120.3°	120.1°
C10	C11	C12	H112	120.0°	120.0°
C10	C11	H111	H112	120.2°	120.0°
C10	C11	C12	H121	15.1°	180.0°
C10	C11	C12	H122	135.1°	60.1°
C10	C11	C12	H123	104.9°	59.9°
C11	C10	S1	C9	36.0°	180.0°
S1	C10	H101	H102	120.1°	120.0°
S1	C10	C11	C12	119.7°	180.0°
S1	C10	C11	H111	0.6°	59.9°
S1	C10	C11	H112	120.3°	60.0°
C10	S1	C9	C2	177.4°	180.0°
C10	S1	C9	H91	61.7°	59.9°
C10	S1	C9	H92	62.6°	60.0°
H101	C10	C11	C12	0.5°	59.9°
H101	C10	C11	H111	120.8°	180.0°
H101	C10	C11	H112	119.5°	60.1°
H101	C10	S1	C9	156.2°	59.9°
H102	C10	C11	C12	120.3°	60.1°
H102	C10	C11	H111	119.4°	60.0°
H102	C10	C11	H112	0.3°	179.9°
H102	C10	S1	C9	84.0°	60.1°
C12	C11	H111	H112	120.2°	120.0°
C11	C12	H121	H122	120.0°	119.9°
C11	C12	H121	H123	120.0°	120.1°
C11	C12	H122	H123	120.0°	120.1°
H111	C11	C12	H121	105.2°	59.9°
H111	C11	C12	H122	14.8°	60.0°
H111	C11	C12	H123	134.8°	180.0°
H112	C11	C12	H121	135.1°	60.0°
H112	C11	C12	H122	104.9°	179.9°
H112	C11	C12	H123	15.1°	60.1°
H121	C12	H122	H123	120.0°	120.0°
S1	C9	C2	H91	115.7°	120.0°
S1	C9	C2	H92	120.0°	120.0°
S1	C9	H91	H92	117.4°	119.9°
S1	C9	C2	C3	113.7°	90.3°
S1	C9	C2	C1	67.3°	90.0°
C2	C9	H91	H92	117.4°	120.1°
C9	C2	C3	C1	179.0°	179.7°
C9	C2	C3	N3	1.1°	0.7°
C9	C2	C3	C4	179.6°	179.8°
C9	C2	C1	C6	179.5°	180.0°
C9	C2	C1	H11	0.5°	0.0°
H91	C9	C2	C3	2.0°	149.7°
H91	C9	C2	C1	177.0°	30.0°
H92	C9	C2	C3	126.3°	29.7°
H92	C9	C2	C1	52.7°	150.0°
C2	C3	N3	C4	179.3°	179.1°
C2	C3	N3	C8	180.0°	179.7°
C2	C3	C4	C7	179.9°	179.7°
C2	C3	C4	C5	0.5°	0.5°
C3	C2	C1	C6	0.5°	0.3°
C3	C2	C1	H11	179.5°	179.7°
C1	C2	C3	N3	179.9°	179.6°
C1	C2	C3	C4	0.6°	0.5°
C2	C1	C6	C5	0.4°	0.1°
C2	C1	C6	N4	179.9°	180.0°
C2	C1	C6	H11	180.0°	180.0°
C3	N3	C8	N1	0.4°	0.2°
C3	N3	C8	N2	179.8°	179.7°
N3	C3	C4	C7	0.6°	0.6°
N3	C3	C4	C5	179.8°	179.6°
C4	C3	N3	C8	0.7°	0.6°
C3	C4	C7	N1	0.3°	0.2°
C3	C4	C7	O1	179.6°	179.7°
C3	C4	C7	C5	179.6°	179.8°
C3	C4	C5	C6	0.4°	0.3°
C3	C4	C5	H51	179.6°	179.7°
N3	C8	N1	N2	179.8°	180.0°
N3	C8	N1	C7	0.1°	0.1°
N3	C8	N1	HN11	179.9°	180.0°
N3	C8	N2	HN21	179.9°	0.1°
N3	C8	N2	HN22	0.1°	180.0°
C8	N1	C7	HN11	180.0°	179.9°
C8	N1	C7	O1	179.9°	180.0°
C8	N1	C7	C4	0.1°	0.1°
N1	C8	N2	HN21	0.1°	179.9°
N1	C8	N2	HN22	179.9°	0.0°
N2	C8	N1	C7	179.9°	179.9°
N2	C8	N1	HN11	0.1°	0.0°
C8	N2	HN21	HN22	180.0°	179.9°
N1	C7	O1	C4	180.0°	179.9°
N1	C7	C4	C5	179.9°	180.0°
HN11	N1	C7	O1	0.1°	0.1°
HN11	N1	C7	C4	179.9°	180.0°
O1	C7	C4	C5	0.1°	0.1°
C7	C4	C5	C6	179.9°	179.9°
C7	C4	C5	H51	0.1°	0.1°
C4	C5	C6	H51	180.0°	180.0°
C4	C5	C6	N4	180.0°	179.9°
C4	C5	C6	C1	0.3°	0.0°
C5	C6	N4	C1	179.7°	179.9°
C5	C6	N4	HN41	46.0°	0.1°
C5	C6	N4	HN42	166.0°	180.0°
C5	C6	C1	H11	179.6°	180.0°
H51	C5	C6	N4	0.0°	0.1°
H51	C5	C6	C1	179.7°	180.0°
C6	N4	HN41	HN42	120.0°	179.9°
N4	C6	C1	H11	0.1°	0.1°
C1	C6	N4	HN41	133.7°	180.0°
C1	C6	N4	HN42	13.7°	0.1°

Definition date:	2001-10-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1K4H