CQW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C13	doub	1.41Å	1.41Å	Aromatic
C7	N5	sing	1.37Å	1.39Å	Aromatic
C7	N8	sing	1.33Å	1.33Å	Aromatic
C9	N8	doub	1.32Å	1.34Å	Aromatic
C9	N11	sing	1.32Å	1.33Å	Aromatic
C13	C2	sing	1.46Å	1.48Å	Aromatic
C13	C12	sing	1.40Å	1.41Å	Aromatic
C21	C18	sing	1.51Å	1.50Å
C21	C27	doub	1.35Å	1.34Å	Aromatic
C21	N22	sing	1.36Å	1.38Å	Aromatic
N5	C3	sing	1.37Å	1.37Å	Aromatic
C18	C15	sing	1.54Å	1.55Å
CL1	C2	sing	1.74Å	1.74Å
C2	C3	doub	1.34Å	1.34Å	Aromatic
C12	N11	doub	1.33Å	1.34Å	Aromatic
C12	N14	sing	1.38Å	1.41Å
N14	C28	sing	1.47Å	1.48Å
N14	C15	sing	1.47Å	1.48Å
C28	C27	sing	1.51Å	1.51Å
C27	N26	sing	1.33Å	1.38Å	Aromatic
N26	C24	doub	1.31Å	1.33Å	Aromatic
C24	N22	sing	1.35Å	1.35Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
N5	HN5	sing	0.97Å	1.00Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
C24	H24	sing	1.08Å	1.08Å
N22	HN22	sing	0.97Å	1.00Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C7	N5	108.1°	107.2°
C13	C7	N8	121.2°	118.5°
C7	C13	C2	105.1°	106.2°
C7	C13	C12	115.9°	118.7°
N5	C7	N8	130.6°	134.3°
C7	N5	C3	108.9°	110.0°
C7	N5	HN5	125.6°	125.0°
C7	N8	C9	120.9°	120.7°
N8	C9	N11	119.6°	122.7°
N8	C9	H9	120.2°	118.6°
C9	N11	C12	123.0°	121.0°
N11	C9	H9	120.2°	118.7°
C2	C13	C12	139.0°	135.1°
C13	C2	CL1	129.0°	126.6°
C13	C2	C3	106.9°	106.8°
C13	C12	N11	119.2°	118.3°
C13	C12	N14	124.0°	120.8°
C18	C21	C27	120.6°	123.5°
C18	C21	N22	130.8°	129.3°
C21	C18	C15	113.2°	107.8°
C21	C18	H18	108.2°	109.8°
C21	C18	H18A	107.4°	109.8°
C27	C21	N22	107.6°	107.2°
C21	C27	C28	122.8°	123.3°
C21	C27	N26	107.7°	107.9°
C21	N22	C24	107.5°	107.0°
C21	N22	HN22	126.3°	126.5°
N5	C3	C2	110.9°	109.7°
C3	N5	HN5	125.5°	125.0°
N5	C3	H3	124.6°	125.2°
C18	C15	N14	113.0°	109.5°
C15	C18	H18	108.2°	109.8°
C15	C18	H18A	107.4°	109.8°
C18	C15	H15	108.3°	109.5°
C18	C15	H15A	107.5°	109.4°
CL1	C2	C3	124.1°	126.6°
C2	C3	H3	124.6°	125.1°
N11	C12	N14	116.6°	120.9°
C12	N14	C28	121.3°	111.0°
C12	N14	C15	120.5°	111.0°
C28	N14	C15	108.6°	111.5°
N14	C28	C27	115.0°	108.3°
N14	C28	H28	107.7°	109.7°
N14	C28	H28A	106.4°	109.7°
N14	C15	H15	108.3°	109.5°
N14	C15	H15A	107.5°	109.5°
C28	C27	N26	129.2°	128.8°
C27	C28	H28	107.7°	109.7°
C27	C28	H28A	106.4°	109.7°
C27	N26	C24	108.0°	109.1°
N26	C24	N22	109.0°	108.8°
N26	C24	H24	125.4°	125.6°
N22	C24	H24	125.5°	125.6°
C24	N22	HN22	126.3°	126.6°
H18	C18	H18A	112.4°	109.8°
H28	C28	H28A	113.8°	109.7°
H15	C15	H15A	112.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C7	N5	N8	179.1°	179.7°
C13	C7	N8	C9	0.4°	0.0°
C7	C13	C2	C12	179.2°	180.0°
C13	C7	N5	C3	1.7°	0.0°
C7	C13	C2	CL1	177.5°	180.0°
C7	C13	C2	C3	3.0°	0.0°
C7	C13	C12	N11	3.2°	0.0°
C7	C13	C12	N14	178.6°	180.0°
C13	C7	N5	HN5	178.4°	180.0°
N5	C7	N8	C9	178.6°	179.7°
N5	C7	C13	C2	2.8°	0.0°
N5	C7	C13	C12	177.8°	180.0°
C7	N5	C3	HN5	180.0°	180.0°
C7	N5	C3	C2	0.3°	0.0°
C7	N5	C3	H3	179.7°	180.0°
C7	N8	C9	N11	1.2°	0.5°
N8	C7	C13	C2	178.0°	179.7°
N8	C7	C13	C12	1.4°	0.2°
N8	C7	N5	C3	179.2°	179.7°
C7	N8	C9	H9	178.8°	180.0°
N8	C7	N5	HN5	0.7°	0.3°
N8	C9	N11	H9	180.0°	179.6°
N8	C9	N11	C12	3.2°	0.7°
C9	N11	C12	C13	4.2°	0.5°
C9	N11	C12	N14	179.9°	179.6°
C13	C2	C3	N5	2.1°	0.0°
C13	C2	CL1	C3	179.4°	180.0°
C2	C13	C12	N11	175.9°	180.0°
C2	C13	C12	N14	0.6°	0.0°
C13	C2	C3	H3	177.9°	180.0°
C12	C13	C2	CL1	1.7°	0.0°
C12	C13	C2	C3	177.8°	180.0°
C13	C12	N11	N14	175.7°	180.0°
C13	C12	N14	C28	47.0°	116.4°
C13	C12	N14	C15	170.5°	119.0°
C18	C21	C27	N22	170.0°	179.8°
C21	C18	C15	H18	120.0°	119.6°
C21	C18	C15	H18A	118.4°	119.6°
C21	C18	C15	N14	42.2°	48.9°
C18	C21	C27	C28	3.7°	0.1°
C18	C21	C27	N26	171.6°	179.9°
C18	C21	N22	C24	170.7°	180.0°
C21	C18	H18	H18A	118.5°	120.8°
C18	C21	N22	HN22	9.3°	0.1°
C21	C18	C15	H15	162.2°	71.1°
C21	C18	C15	H15A	76.3°	168.9°
C27	C21	C18	C15	9.5°	15.8°
C21	C27	C28	N14	15.4°	16.6°
C21	C27	C28	N26	174.1°	180.0°
C21	C27	N26	C24	0.5°	0.1°
C27	C21	N22	C24	2.0°	0.3°
C27	C21	C18	H18	110.5°	135.3°
C27	C21	C18	H18A	127.8°	103.9°
C21	C27	C28	H28	135.4°	103.1°
C21	C27	C28	H28A	102.1°	136.2°
C27	C21	N22	HN22	177.9°	179.9°
N22	C21	C18	C15	157.9°	163.9°
N22	C21	C27	C28	173.7°	179.9°
N22	C21	C27	N26	1.5°	0.1°
C21	N22	C24	N26	1.8°	0.3°
C21	N22	C24	HN22	180.0°	179.9°
N22	C21	C18	H18	82.1°	44.4°
N22	C21	C18	H18A	39.5°	76.4°
C21	N22	C24	H24	178.3°	179.9°
N5	C3	C2	CL1	178.4°	180.0°
N5	C3	C2	H3	180.0°	179.9°
C18	C15	N14	C12	86.7°	164.4°
C18	C15	N14	C28	60.0°	71.3°
C18	C15	N14	H15	120.0°	120.0°
C18	C15	N14	H15A	118.5°	120.0°
C15	C18	H18	H18A	118.4°	120.8°
C18	C15	H15	H15A	118.6°	119.9°
CL1	C2	C3	H3	1.6°	0.0°
C2	C3	N5	HN5	179.6°	180.0°
N11	C12	N14	C28	137.5°	63.6°
N11	C12	N14	C15	4.9°	61.0°
C12	N11	C9	H9	176.8°	179.7°
C12	N14	C28	C15	146.4°	124.3°
C12	N14	C28	C27	100.2°	175.7°
C12	N14	C28	H28	19.8°	56.0°
C12	N14	C28	H28A	142.2°	64.6°
C12	N14	C15	H15	33.3°	75.5°
C12	N14	C15	H15A	154.9°	44.4°
N14	C28	C27	H28	120.0°	119.7°
N14	C28	C27	H28A	117.6°	119.7°
N14	C28	C27	N26	170.4°	163.4°
N14	C28	H28	H28A	117.8°	120.5°
C28	N14	C15	H15	180.0°	48.7°
C28	N14	C15	H15A	58.5°	168.7°
C15	N14	C28	C27	46.1°	51.4°
N14	C15	C18	H18	77.8°	168.5°
N14	C15	C18	H18A	160.6°	70.7°
C15	N14	C28	H28	166.2°	68.3°
C15	N14	C28	H28A	71.4°	171.2°
N14	C15	H15	H15A	118.5°	120.0°
C28	C27	N26	C24	174.4°	179.9°
C27	C28	H28	H28A	117.7°	120.6°
C27	N26	C24	N22	0.8°	0.2°
N26	C27	C28	H28	50.4°	76.9°
N26	C27	C28	H28A	72.0°	43.7°
C27	N26	C24	H24	179.2°	179.9°
N26	C24	N22	H24	180.0°	179.8°
N26	C24	N22	HN22	178.2°	179.8°
HN5	N5	C3	H3	0.4°	0.0°
H18	C18	C15	H15	42.2°	48.5°
H18	C18	C15	H15A	163.7°	71.5°
H18A	C18	C15	H15	79.4°	169.2°
H18A	C18	C15	H15A	42.1°	49.3°
H24	C24	N22	HN22	1.8°	0.0°

Definition date:	2008-04-15
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3CQW