DTQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.39Å	Aromatic
N1	C6	sing	1.33Å	1.44Å	Aromatic
C2	N3	sing	1.31Å	1.39Å	Aromatic
C2	H21	sing	1.08Å	1.10Å
N3	C4	doub	1.34Å	1.43Å	Aromatic
C4	C5	sing	1.42Å	1.55Å	Aromatic
C4	C7	sing	1.40Å	1.47Å	Aromatic
C5	C6	doub	1.42Å	1.50Å	Aromatic
C5	C10	sing	1.40Å	1.47Å	Aromatic
C6	N12	sing	1.38Å	1.42Å
C7	C8	doub	1.38Å	1.48Å	Aromatic
C7	H71	sing	1.08Å	1.10Å
C8	C9	sing	1.40Å	1.51Å	Aromatic
C8	O26	sing	1.36Å	1.42Å
C9	C10	doub	1.37Å	1.50Å	Aromatic
C9	O31	sing	1.36Å	1.43Å
C10	H101	sing	1.08Å	1.10Å
N12	C14	sing	1.40Å	1.40Å
N12	H121	sing	0.97Å	1.02Å
C14	C15	doub	1.39Å	1.48Å	Aromatic
C14	C19	sing	1.39Å	1.50Å	Aromatic
C15	C16	sing	1.39Å	1.48Å	Aromatic
C15	H151	sing	1.08Å	1.10Å
C16	C17	doub	1.39Å	1.47Å	Aromatic
C16	O21	sing	1.36Å	1.38Å
C17	C18	sing	1.38Å	1.47Å	Aromatic
C17	H171	sing	1.08Å	1.10Å
C18	C19	doub	1.38Å	1.47Å	Aromatic
C18	H181	sing	1.08Å	1.10Å
C19	H191	sing	1.08Å	1.10Å
O21	H211	sing	0.97Å	0.95Å
O26	C27	sing	1.43Å	1.43Å
C27	H271	sing	1.09Å	1.11Å
C27	H272	sing	1.09Å	1.11Å
C27	H273	sing	1.09Å	1.12Å
O31	C32	sing	1.43Å	1.43Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.12Å
C32	H323	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	123.2°	121.6°
N1	C2	N3	121.6°	122.9°
N1	C2	H21	119.0°	118.6°
N1	C6	C5	118.0°	118.2°
N1	C6	N12	119.6°	120.9°
N3	C2	H21	119.4°	118.5°
C2	N3	C4	121.7°	120.5°
N3	C4	C5	118.8°	118.7°
N3	C4	C7	120.9°	121.8°
C5	C4	C7	120.2°	119.5°
C4	C5	C6	116.4°	118.2°
C4	C5	C10	118.0°	119.9°
C4	C7	C8	121.1°	119.5°
C4	C7	H71	119.1°	120.3°
C6	C5	C10	125.6°	121.9°
C5	C6	N12	122.4°	120.9°
C5	C10	C9	121.2°	119.7°
C5	C10	H101	118.5°	120.2°
C6	N12	C14	136.5°	120.0°
C6	N12	H121	103.0°	120.0°
C8	C7	H71	119.8°	120.2°
C7	C8	C9	119.4°	120.7°
C7	C8	O26	123.9°	119.7°
C9	C8	O26	116.7°	119.6°
C8	C9	C10	119.8°	120.7°
C8	C9	O31	116.7°	119.6°
C8	O26	C27	124.1°	106.8°
C10	C9	O31	123.4°	119.7°
C9	C10	H101	120.3°	120.2°
C9	O31	C32	121.3°	106.8°
C14	N12	H121	103.0°	120.0°
N12	C14	C15	114.7°	120.1°
N12	C14	C19	127.4°	120.0°
C15	C14	C19	117.9°	119.9°
C14	C15	C16	120.9°	119.9°
C14	C15	H151	119.7°	120.1°
C14	C19	C18	120.9°	120.1°
C14	C19	H191	120.5°	120.0°
C16	C15	H151	119.5°	120.1°
C15	C16	C17	120.2°	120.0°
C15	C16	O21	120.7°	120.0°
C17	C16	O21	119.0°	120.0°
C16	C17	C18	120.1°	120.0°
C16	C17	H171	119.7°	120.0°
C16	O21	H211	120.8°	106.8°
C18	C17	H171	120.2°	120.0°
C17	C18	C19	119.8°	120.1°
C17	C18	H181	120.1°	119.9°
C19	C18	H181	120.1°	120.0°
C18	C19	H191	118.6°	120.0°
O26	C27	H271	124.0°	109.5°
O26	C27	H272	107.0°	109.4°
O26	C27	H273	107.0°	109.5°
H271	C27	H272	107.1°	109.5°
H271	C27	H273	107.0°	109.5°
H272	C27	H273	102.7°	109.5°
O31	C32	H321	121.3°	109.5°
O31	C32	H322	108.0°	109.4°
O31	C32	H323	108.0°	109.5°
H321	C32	H322	107.9°	109.4°
H321	C32	H323	108.0°	109.5°
H322	C32	H323	101.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	H21	180.0°	180.0°
N1	C2	N3	C4	1.8°	0.0°
C2	N1	C6	C5	3.9°	0.0°
C2	N1	C6	N12	176.9°	180.0°
C6	N1	C2	N3	0.3°	0.0°
C6	N1	C2	H21	179.7°	180.0°
N1	C6	C5	C4	5.2°	0.1°
N1	C6	C5	N12	179.1°	180.0°
N1	C6	C5	C10	174.3°	179.9°
N1	C6	N12	C14	0.3°	5.6°
N1	C6	N12	H121	125.5°	174.4°
C2	N3	C4	C5	0.0°	0.1°
C2	N3	C4	C7	179.8°	180.0°
H21	C2	N3	C4	178.2°	180.0°
N3	C4	C5	C7	179.7°	180.0°
N3	C4	C5	C6	3.5°	0.1°
N3	C4	C5	C10	176.2°	180.0°
N3	C4	C7	C8	179.6°	180.0°
N3	C4	C7	H71	0.4°	0.0°
C4	C5	C6	C10	179.6°	179.9°
C4	C5	C6	N12	175.6°	180.0°
C5	C4	C7	C8	0.1°	0.1°
C5	C4	C7	H71	179.9°	180.0°
C4	C5	C10	C9	4.5°	0.2°
C4	C5	C10	H101	175.5°	180.0°
C7	C4	C5	C6	176.3°	180.0°
C7	C4	C5	C10	4.1°	0.1°
C4	C7	C8	H71	180.0°	179.9°
C4	C7	C8	C9	4.0°	0.2°
C4	C7	C8	O26	174.3°	180.0°
C6	C5	C10	C9	176.0°	179.7°
C6	C5	C10	H101	4.1°	0.1°
C5	C6	N12	C14	178.9°	174.4°
C5	C6	N12	H121	53.6°	5.6°
C10	C5	C6	N12	4.8°	0.1°
C5	C10	C9	C8	0.7°	0.5°
C5	C10	C9	H101	180.0°	179.7°
C5	C10	C9	O31	177.0°	180.0°
C6	N12	C14	H121	125.3°	180.0°
C6	N12	C14	C15	180.0°	33.0°
C6	N12	C14	C19	0.5°	147.2°
C7	C8	C9	O26	178.4°	179.8°
C7	C8	C9	C10	3.7°	0.5°
C7	C8	C9	O31	178.5°	180.0°
C7	C8	O26	C27	16.5°	0.0°
H71	C7	C8	C9	176.0°	179.7°
H71	C7	C8	O26	5.7°	0.0°
C8	C9	C10	O31	177.7°	179.4°
C8	C9	C10	H101	179.3°	179.7°
C9	C8	O26	C27	165.1°	179.7°
C8	C9	O31	C32	176.8°	179.5°
O26	C8	C9	C10	174.7°	179.7°
O26	C8	C9	O31	3.1°	0.3°
C8	O26	C27	H271	180.0°	180.0°
C8	O26	C27	H272	54.7°	60.0°
C8	O26	C27	H273	54.8°	60.0°
C10	C9	O31	C32	1.0°	0.0°
O31	C9	C10	H101	3.0°	0.3°
C9	O31	C32	H321	180.0°	180.0°
C9	O31	C32	H322	54.8°	60.0°
C9	O31	C32	H323	54.7°	59.9°
N12	C14	C15	C19	179.5°	179.8°
N12	C14	C15	C16	178.9°	179.7°
N12	C14	C15	H151	1.1°	0.2°
N12	C14	C19	C18	178.1°	180.0°
N12	C14	C19	H191	1.9°	0.1°
H121	N12	C14	C15	54.7°	147.0°
H121	N12	C14	C19	125.8°	32.8°
C14	C15	C16	H151	180.0°	179.5°
C14	C15	C16	C17	3.6°	0.5°
C14	C15	C16	O21	176.0°	179.8°
C15	C14	C19	C18	2.4°	0.2°
C15	C14	C19	H191	177.6°	179.8°
C19	C14	C15	C16	0.6°	0.5°
C19	C14	C15	H151	179.4°	180.0°
C14	C19	C18	C17	2.5°	0.0°
C14	C19	C18	H191	180.0°	180.0°
C14	C19	C18	H181	177.5°	180.0°
C15	C16	C17	O21	179.5°	179.7°
C15	C16	C17	C18	3.5°	0.3°
C15	C16	C17	H171	176.5°	179.8°
C15	C16	O21	H211	180.0°	89.7°
H151	C15	C16	C17	176.4°	179.9°
H151	C15	C16	O21	4.0°	0.3°
C16	C17	C18	H171	180.0°	179.9°
C16	C17	C18	C19	0.5°	0.0°
C16	C17	C18	H181	179.6°	180.0°
C17	C16	O21	H211	0.5°	89.9°
O21	C16	C17	C18	176.1°	180.0°
O21	C16	C17	H171	4.0°	0.1°
C17	C18	C19	H181	180.0°	180.0°
C17	C18	C19	H191	177.5°	180.0°
H171	C17	C18	C19	179.5°	180.0°
H171	C17	C18	H181	0.4°	0.0°
H181	C18	C19	H191	2.5°	0.0°
O26	C27	H271	H272	125.3°	120.0°
O26	C27	H271	H273	125.2°	120.0°
O26	C27	H272	H273	112.5°	120.0°
H271	C27	H272	H273	112.5°	120.0°
O31	C32	H321	H322	125.2°	119.9°
O31	C32	H321	H323	125.3°	120.1°
O31	C32	H322	H323	113.6°	120.0°
H321	C32	H322	H323	113.6°	120.0°

Definition date:	1999-12-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1DI8