CQU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C7	sing	1.39Å	1.41Å
N3	C1	sing	1.38Å	1.40Å
C7	C13	doub	1.39Å	1.38Å	Aromatic
C7	C12	sing	1.40Å	1.41Å	Aromatic
C6	C2	sing	1.46Å	1.44Å	Aromatic
C6	C11	doub	1.34Å	1.35Å	Aromatic
C13	C16	sing	1.38Å	1.37Å	Aromatic
C21	C22	sing	1.51Å	1.49Å
C21	N18	sing	1.36Å	1.35Å	Aromatic
C21	N20	doub	1.31Å	1.32Å	Aromatic
C8	N10	doub	1.32Å	1.32Å	Aromatic
C8	N4	sing	1.32Å	1.33Å	Aromatic
C16	C19	doub	1.38Å	1.36Å	Aromatic
C19	C15	sing	1.38Å	1.38Å	Aromatic
N18	C14	sing	1.37Å	1.36Å	Aromatic
N20	N17	sing	1.29Å	1.31Å	Aromatic
N17	C14	doub	1.31Å	1.33Å	Aromatic
C14	C12	sing	1.48Å	1.50Å	Aromatic
C12	C15	doub	1.39Å	1.39Å	Aromatic
C1	C2	sing	1.40Å	1.44Å	Aromatic
C1	N4	doub	1.33Å	1.33Å	Aromatic
C2	C5	doub	1.41Å	1.42Å	Aromatic
C5	N9	sing	1.37Å	1.35Å	Aromatic
C5	N10	sing	1.33Å	1.33Å	Aromatic
N9	C11	sing	1.37Å	1.36Å	Aromatic
N3	HN3	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
N18	HN18	sing	0.97Å	1.00Å
C15	H15	sing	1.08Å	1.08Å
N9	HN9	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N3	C1	126.9°	120.0°
N3	C7	C13	123.3°	120.2°
N3	C7	C12	118.7°	120.2°
C7	N3	HN3	116.5°	120.0°
N3	C1	C2	119.8°	120.9°
N3	C1	N4	124.6°	120.8°
C1	N3	HN3	116.5°	120.0°
C13	C7	C12	117.9°	119.6°
C7	C13	C16	121.8°	120.1°
C7	C13	H13	119.1°	119.9°
C7	C12	C14	122.2°	120.1°
C7	C12	C15	118.5°	119.7°
C2	C6	C11	108.1°	106.9°
C6	C2	C1	135.0°	135.1°
C6	C2	C5	104.8°	106.2°
C2	C6	H6	125.9°	126.6°
C6	C11	N9	109.2°	109.8°
C11	C6	H6	126.0°	126.5°
C6	C11	H11	125.4°	125.1°
C13	C16	C19	121.2°	120.4°
C16	C13	H13	119.1°	120.0°
C13	C16	H16	119.4°	119.8°
C22	C21	N18	121.5°	126.3°
C22	C21	N20	129.0°	126.3°
C21	C22	H22	109.5°	109.5°
C21	C22	H22A	109.5°	109.4°
C21	C22	H22B	109.5°	109.5°
N18	C21	N20	109.4°	107.5°
C21	N18	C14	107.1°	105.8°
C21	N18	HN18	126.4°	127.2°
C21	N20	N17	106.3°	110.1°
N10	C8	N4	124.7°	122.7°
C8	N10	C5	119.5°	120.7°
N10	C8	H8	117.6°	118.6°
C8	N4	C1	121.6°	121.0°
N4	C8	H8	117.7°	118.7°
C16	C19	C15	118.2°	120.3°
C19	C16	H16	119.4°	119.9°
C16	C19	H19	120.9°	119.9°
C19	C15	C12	122.4°	120.0°
C15	C19	H19	120.9°	119.9°
C19	C15	H15	118.8°	120.0°
N18	C14	N17	105.1°	107.0°
N18	C14	C12	126.3°	126.5°
C14	N18	HN18	126.4°	127.0°
N20	N17	C14	112.1°	109.7°
N17	C14	C12	128.6°	126.5°
C14	C12	C15	119.3°	120.2°
C12	C15	H15	118.8°	120.1°
C2	C1	N4	115.6°	118.3°
C1	C2	C5	120.2°	118.7°
C2	C5	N9	107.8°	107.2°
C2	C5	N10	118.3°	118.6°
N9	C5	N10	133.8°	134.3°
C5	N9	C11	110.1°	110.0°
C5	N9	HN9	125.0°	125.0°
C11	N9	HN9	124.9°	125.0°
N9	C11	H11	125.4°	125.1°
H22	C22	H22A	109.4°	109.5°
H22	C22	H22B	109.5°	109.5°
H22A	C22	H22B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	N3	C1	HN3	180.0°	179.7°
N3	C7	C13	C12	180.0°	179.8°
N3	C7	C13	C16	178.9°	180.0°
N3	C7	C12	C14	2.5°	0.0°
N3	C7	C12	C15	180.0°	179.8°
C7	N3	C1	C2	168.6°	174.0°
C7	N3	C1	N4	10.8°	6.0°
N3	C7	C13	H13	1.1°	0.0°
C1	N3	C7	C13	21.6°	31.7°
C1	N3	C7	C12	158.4°	148.1°
N3	C1	C2	C6	2.4°	0.0°
N3	C1	N4	C8	176.7°	180.0°
N3	C1	C2	N4	179.5°	180.0°
N3	C1	C2	C5	177.8°	180.0°
C7	C13	C16	H13	180.0°	180.0°
C7	C13	C16	C19	2.1°	0.1°
C13	C7	C12	C14	177.5°	179.8°
C13	C7	C12	C15	0.1°	0.4°
C13	C7	N3	HN3	158.4°	148.0°
C7	C13	C16	H16	177.9°	180.0°
C12	C7	C13	C16	1.1°	0.1°
C7	C12	C15	C19	0.2°	0.4°
C7	C12	C14	N18	162.3°	179.9°
C7	C12	C14	N17	18.2°	0.2°
C7	C12	C14	C15	177.4°	179.8°
C12	C7	N3	HN3	21.6°	32.2°
C12	C7	C13	H13	179.0°	179.8°
C7	C12	C15	H15	179.8°	179.8°
C2	C6	C11	H6	180.0°	179.8°
C6	C2	C1	C5	179.7°	180.0°
C6	C2	C1	N4	177.0°	180.0°
C6	C2	C5	N9	1.2°	0.0°
C6	C2	C5	N10	178.2°	180.0°
C2	C6	C11	N9	1.0°	0.0°
C2	C6	C11	H11	179.0°	180.0°
C11	C6	C2	C1	178.4°	180.0°
C11	C6	C2	C5	1.4°	0.0°
C6	C11	N9	C5	0.2°	0.0°
C6	C11	N9	H11	180.0°	180.0°
C6	C11	N9	HN9	179.8°	180.0°
C13	C16	C19	H16	180.0°	179.9°
C13	C16	C19	C15	1.9°	0.1°
C13	C16	C19	H19	178.1°	179.9°
C22	C21	N18	N20	179.9°	179.7°
C22	C21	N18	C14	179.7°	180.0°
C22	C21	N20	N17	180.0°	180.0°
C21	C22	H22	H22A	120.0°	120.0°
C21	C22	H22	H22B	120.0°	120.1°
C21	C22	H22A	H22B	120.0°	120.0°
C22	C21	N18	HN18	0.3°	0.0°
C21	N18	C14	HN18	180.0°	179.9°
N18	C21	N20	N17	0.2°	0.3°
C21	N18	C14	N17	0.5°	0.1°
C21	N18	C14	C12	179.9°	180.0°
N18	C21	C22	H22	148.5°	90.0°
N18	C21	C22	H22A	28.5°	150.0°
N18	C21	C22	H22B	91.5°	30.0°
N20	C21	N18	C14	0.4°	0.3°
C21	N20	N17	C14	0.2°	0.2°
N20	C21	C22	H22	31.3°	90.3°
N20	C21	C22	H22A	151.3°	29.7°
N20	C21	C22	H22B	88.7°	149.7°
N20	C21	N18	HN18	179.5°	179.7°
N10	C8	N4	H8	180.0°	180.0°
N10	C8	N4	C1	4.2°	0.0°
C8	N10	C5	C2	1.6°	0.0°
C8	N10	C5	N9	177.6°	180.0°
C8	N4	C1	C2	3.9°	0.0°
N4	C8	N10	C5	2.9°	0.0°
C16	C19	C15	H19	180.0°	180.0°
C16	C19	C15	C12	0.7°	0.2°
C19	C16	C13	H13	177.9°	180.0°
C16	C19	C15	H15	179.3°	180.0°
C19	C15	C12	C14	177.7°	179.8°
C19	C15	C12	H15	180.0°	179.8°
C15	C19	C16	H16	178.2°	180.0°
N18	C14	N17	N20	0.4°	0.1°
N18	C14	N17	C12	179.6°	179.9°
N18	C14	C12	C15	20.3°	0.3°
N20	N17	C14	C12	180.0°	179.8°
N17	C14	C12	C15	159.2°	179.6°
N17	C14	N18	HN18	179.5°	179.8°
C12	C14	N18	HN18	0.2°	0.1°
C14	C12	C15	H15	2.3°	0.0°
C12	C15	C19	H19	179.3°	179.8°
C1	C2	C5	N9	178.6°	180.0°
C1	C2	C5	N10	1.6°	0.0°
C2	C1	N3	HN3	11.4°	5.8°
C1	C2	C6	H6	1.6°	0.2°
N4	C1	C2	C5	2.7°	0.0°
N4	C1	N3	HN3	169.2°	174.2°
C1	N4	C8	H8	175.8°	180.0°
C2	C5	N9	N10	176.3°	180.0°
C2	C5	N9	C11	0.6°	0.0°
C5	C2	C6	H6	178.7°	179.7°
C2	C5	N9	HN9	179.3°	180.0°
C5	N9	C11	HN9	180.0°	180.0°
C5	N9	C11	H11	179.7°	180.0°
N10	C5	N9	C11	177.0°	180.0°
C5	N10	C8	H8	177.1°	180.0°
N10	C5	N9	HN9	3.0°	0.0°
N9	C11	C6	H6	179.0°	179.7°
H6	C6	C11	H11	1.0°	0.2°
H13	C13	C16	H16	2.0°	0.0°
H16	C16	C19	H19	1.8°	0.0°
H19	C19	C15	H15	0.7°	0.0°
H22	C22	H22A	H22B	120.0°	120.0°
HN9	N9	C11	H11	0.2°	0.0°

Definition date:	2008-04-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3CQU