DQO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.45Å	Aromatic
C1	C6	sing	1.39Å	1.45Å	Aromatic
C1	C14	sing	1.51Å	1.52Å
C2	C3	sing	1.39Å	1.43Å	Aromatic
C2	C10	sing	1.48Å	1.50Å	Aromatic
C3	C4	doub	1.39Å	1.42Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
C4	C5	sing	1.39Å	1.41Å	Aromatic
C4	N9	sing	1.40Å	1.26Å
C5	C6	doub	1.39Å	1.46Å	Aromatic
C5	HC5	sing	1.08Å	1.10Å
C6	N11	sing	1.40Å	1.48Å
N9	C40	sing	1.47Å	1.50Å
N9	C44	sing	1.47Å	1.52Å
C10	C20	doub	1.39Å	1.42Å	Aromatic
C10	C24	sing	1.39Å	1.45Å	Aromatic
N11	C12	sing	1.34Å	1.42Å
N11	C19	sing	1.40Å	1.20Å
C12	N13	sing	1.35Å	1.33Å
C12	O18	doub	1.22Å	1.22Å
N13	C14	sing	1.47Å	1.45Å
N13	H13	sing	0.97Å	1.02Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.11Å
C19	C28	doub	1.39Å	1.47Å	Aromatic
C19	C32	sing	1.39Å	1.51Å	Aromatic
C20	C21	sing	1.38Å	1.43Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.39Å	1.43Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	sing	1.38Å	1.42Å	Aromatic
C22	F37	sing	1.35Å	1.34Å
C23	C24	doub	1.38Å	1.41Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C24	F36	sing	1.35Å	1.36Å
C28	C29	sing	1.38Å	1.42Å	Aromatic
C28	CL39	sing	1.73Å	1.74Å
C29	C30	doub	1.38Å	1.44Å	Aromatic
C29	H29	sing	1.08Å	1.10Å
C30	C31	sing	1.38Å	1.43Å	Aromatic
C30	H30	sing	1.08Å	1.10Å
C31	C32	doub	1.38Å	1.42Å	Aromatic
C31	H31	sing	1.08Å	1.10Å
C32	CL38	sing	1.74Å	1.78Å
C40	C41	sing	1.53Å	1.56Å
C40	H401	sing	1.09Å	1.12Å
C40	H402	sing	1.09Å	1.11Å
C41	N42	sing	1.47Å	1.51Å
C41	H411	sing	1.09Å	1.11Å
C41	H412	sing	1.09Å	1.11Å
N42	C43	sing	1.47Å	1.49Å
N42	H421	sing	1.01Å	1.02Å
C43	C44	sing	1.53Å	1.55Å
C43	H431	sing	1.09Å	1.11Å
C43	H432	sing	1.09Å	1.11Å
C44	H441	sing	1.09Å	1.12Å
C44	H442	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.9°	120.7°
C2	C1	C14	121.7°	121.2°
C1	C2	C3	118.8°	119.5°
C1	C2	C10	123.3°	120.3°
C6	C1	C14	117.5°	118.1°
C1	C6	C5	117.4°	119.6°
C1	C6	N11	119.0°	119.8°
C1	C14	N13	116.5°	116.9°
C1	C14	H141	109.6°	108.2°
C1	C14	H142	109.7°	107.8°
C3	C2	C10	117.9°	120.2°
C2	C3	C4	121.2°	119.8°
C2	C3	HC3	119.8°	120.1°
C2	C10	C20	120.6°	120.1°
C2	C10	C24	120.9°	120.2°
C4	C3	HC3	119.0°	120.1°
C3	C4	C5	119.8°	120.3°
C3	C4	N9	128.8°	119.8°
C5	C4	N9	111.4°	119.9°
C4	C5	C6	121.9°	120.0°
C4	C5	HC5	117.3°	120.0°
C4	N9	C40	123.3°	106.7°
C4	N9	C44	116.3°	106.7°
C6	C5	HC5	120.9°	119.9°
C5	C6	N11	123.5°	120.6°
C6	N11	C12	122.3°	123.0°
C6	N11	C19	117.9°	118.5°
C40	N9	C44	120.4°	106.8°
N9	C40	C41	108.0°	109.7°
N9	C40	H401	112.8°	109.5°
N9	C40	H402	112.7°	109.4°
N9	C44	C43	109.5°	109.6°
N9	C44	H441	112.2°	109.4°
N9	C44	H442	112.2°	109.4°
C20	C10	C24	118.4°	119.7°
C10	C20	C21	120.7°	120.0°
C10	C20	H20	119.5°	120.0°
C10	C24	C23	121.5°	119.9°
C10	C24	F36	124.2°	120.0°
C12	N11	C19	119.8°	118.5°
N11	C12	N13	118.2°	123.0°
N11	C12	O18	124.2°	118.5°
N11	C19	C28	128.4°	120.1°
N11	C19	C32	115.3°	120.1°
N13	C12	O18	117.6°	118.5°
C12	N13	C14	126.4°	119.1°
C12	N13	H13	112.0°	120.4°
C14	N13	H13	121.6°	120.5°
N13	C14	H141	109.7°	107.9°
N13	C14	H142	109.6°	107.9°
H141	C14	H142	100.5°	107.8°
C28	C19	C32	116.3°	119.8°
C19	C28	C29	121.1°	119.9°
C19	C28	CL39	122.2°	120.0°
C19	C32	C31	120.9°	120.0°
C19	C32	CL38	123.2°	120.0°
C21	C20	H20	119.8°	120.0°
C20	C21	C22	119.2°	120.1°
C20	C21	H21	120.4°	120.0°
C22	C21	H21	120.4°	119.9°
C21	C22	C23	121.5°	120.2°
C21	C22	F37	119.4°	119.9°
C23	C22	F37	119.1°	119.9°
C22	C23	C24	118.7°	120.1°
C22	C23	H23	120.9°	119.9°
C24	C23	H23	120.4°	120.0°
C23	C24	F36	114.3°	120.1°
C29	C28	CL39	116.7°	120.0°
C28	C29	C30	120.7°	120.1°
C28	C29	H29	119.1°	120.0°
C30	C29	H29	120.2°	119.9°
C29	C30	C31	121.1°	120.1°
C29	C30	H30	119.7°	119.9°
C31	C30	H30	119.2°	120.0°
C30	C31	C32	119.8°	120.1°
C30	C31	H31	120.2°	119.9°
C32	C31	H31	120.0°	120.0°
C31	C32	CL38	115.9°	120.0°
C41	C40	H401	112.8°	109.5°
C41	C40	H402	112.8°	109.4°
C40	C41	N42	112.9°	109.6°
C40	C41	H411	111.0°	109.4°
C40	C41	H412	110.9°	109.4°
H401	C40	H402	97.7°	109.4°
N42	C41	H411	110.9°	109.4°
N42	C41	H412	110.9°	109.5°
C41	N42	C43	114.3°	106.8°
C41	N42	H421	110.5°	106.7°
H411	C41	H412	99.4°	109.4°
C43	N42	H421	110.5°	106.8°
N42	C43	C44	111.6°	109.7°
N42	C43	H431	111.4°	109.4°
N42	C43	H432	111.4°	109.5°
C44	C43	H431	111.4°	109.4°
C44	C43	H432	111.4°	109.5°
C43	C44	H441	112.2°	109.4°
C43	C44	H442	112.2°	109.5°
H431	C43	H432	99.0°	109.4°
H441	C44	H442	98.2°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C14	179.7°	179.2°
C1	C2	C3	C10	179.6°	179.6°
C1	C2	C3	C4	0.4°	0.3°
C1	C2	C3	HC3	179.6°	179.8°
C2	C1	C6	C5	1.0°	0.6°
C2	C1	C6	N11	179.7°	179.7°
C1	C2	C10	C20	104.7°	120.2°
C1	C2	C10	C24	74.9°	59.6°
C2	C1	C14	N13	179.8°	179.7°
C2	C1	C14	H141	54.5°	57.7°
C2	C1	C14	H142	55.0°	58.6°
C6	C1	C2	C3	1.1°	0.6°
C6	C1	C2	C10	179.3°	179.8°
C1	C6	C5	C4	0.1°	0.3°
C1	C6	C5	N11	179.3°	179.8°
C1	C6	C5	HC5	179.9°	179.8°
C1	C6	N11	C12	0.4°	0.2°
C1	C6	N11	C19	178.9°	179.7°
C6	C1	C14	N13	0.5°	0.5°
C6	C1	C14	H141	125.8°	121.5°
C6	C1	C14	H142	124.7°	122.2°
C14	C1	C2	C3	179.2°	179.8°
C14	C1	C2	C10	0.4°	0.6°
C14	C1	C6	C5	179.4°	179.8°
C14	C1	C6	N11	0.0°	0.4°
C1	C14	N13	C12	0.8°	0.3°
C1	C14	N13	H141	125.3°	122.1°
C1	C14	N13	H142	125.3°	121.7°
C1	C14	N13	H13	179.2°	179.8°
C1	C14	H141	H142	115.4°	116.4°
C2	C3	C4	HC3	180.0°	179.9°
C2	C3	C4	C5	0.5°	0.1°
C2	C3	C4	N9	178.9°	180.0°
C3	C2	C10	C20	74.9°	60.1°
C3	C2	C10	C24	105.5°	120.0°
C10	C2	C3	C4	180.0°	180.0°
C10	C2	C3	HC3	0.0°	0.1°
C2	C10	C20	C24	179.6°	179.8°
C2	C10	C20	C21	179.3°	180.0°
C2	C10	C20	H20	0.7°	0.2°
C2	C10	C24	C23	179.2°	179.8°
C2	C10	C24	F36	0.6°	0.1°
C3	C4	C5	N9	179.5°	179.9°
C3	C4	C5	C6	0.6°	0.0°
C3	C4	C5	HC5	179.4°	180.0°
C3	C4	N9	C40	80.5°	0.1°
C3	C4	N9	C44	99.0°	114.0°
HC3	C3	C4	C5	179.5°	180.0°
HC3	C3	C4	N9	1.1°	0.1°
C4	C5	C6	HC5	180.0°	179.9°
C4	C5	C6	N11	179.4°	180.0°
C5	C4	N9	C40	100.1°	180.0°
C5	C4	N9	C44	80.4°	66.1°
N9	C4	C5	C6	178.9°	179.9°
N9	C4	C5	HC5	1.1°	0.1°
C4	N9	C40	C44	179.4°	113.8°
C4	N9	C40	C41	131.4°	175.1°
C4	N9	C40	H401	103.3°	55.0°
C4	N9	C40	H402	6.2°	64.9°
C4	N9	C44	C43	130.4°	175.1°
C4	N9	C44	H441	5.1°	64.9°
C4	N9	C44	H442	104.4°	55.0°
C5	C6	N11	C12	179.0°	180.0°
C5	C6	N11	C19	1.8°	0.0°
HC5	C5	C6	N11	0.6°	0.0°
C6	N11	C12	C19	179.3°	180.0°
C6	N11	C12	N13	0.1°	0.0°
C6	N11	C12	O18	179.6°	180.0°
C6	N11	C19	C28	84.5°	90.0°
C6	N11	C19	C32	94.9°	90.3°
N9	C40	C41	H401	125.3°	120.1°
N9	C40	C41	H402	125.2°	120.0°
N9	C40	H401	H402	118.7°	119.9°
N9	C40	C41	N42	48.0°	63.0°
N9	C40	C41	H411	173.3°	177.0°
N9	C40	C41	H412	77.2°	57.1°
C40	N9	C44	C43	49.1°	61.2°
C40	N9	C44	H441	174.4°	178.7°
C40	N9	C44	H442	76.2°	58.9°
C44	N9	C40	C41	48.0°	61.3°
C44	N9	C40	H401	77.2°	58.8°
C44	N9	C40	H402	173.3°	178.8°
N9	C44	C43	N42	48.8°	63.0°
N9	C44	C43	H441	125.3°	120.0°
N9	C44	C43	H442	125.3°	120.1°
N9	C44	C43	H431	174.1°	177.0°
N9	C44	C43	H432	76.4°	57.1°
N9	C44	H441	H442	118.1°	119.9°
C10	C20	C21	H20	180.0°	179.8°
C10	C20	C21	C22	0.1°	0.1°
C10	C20	C21	H21	179.9°	180.0°
C20	C10	C24	C23	0.3°	0.4°
C20	C10	C24	F36	179.8°	180.0°
C24	C10	C20	C21	0.2°	0.2°
C24	C10	C20	H20	179.7°	180.0°
C10	C24	C23	C22	0.1°	0.6°
C10	C24	C23	F36	179.8°	179.7°
C10	C24	C23	H23	179.9°	180.0°
N11	C12	N13	O18	179.8°	180.0°
N11	C12	N13	C14	0.5°	0.1°
N11	C12	N13	H13	179.5°	180.0°
C12	N11	C19	C28	96.2°	90.0°
C12	N11	C19	C32	84.5°	89.7°
C19	N11	C12	N13	179.1°	179.9°
C19	N11	C12	O18	1.1°	0.0°
N11	C19	C28	C32	179.3°	179.7°
N11	C19	C28	C29	179.9°	180.0°
N11	C19	C28	CL39	0.6°	0.0°
N11	C19	C32	C31	179.9°	179.7°
N11	C19	C32	CL38	0.5°	0.3°
C12	N13	C14	H13	180.0°	179.9°
C12	N13	C14	H141	126.1°	121.9°
C12	N13	C14	H142	124.4°	122.0°
O18	C12	N13	C14	179.7°	180.0°
O18	C12	N13	H13	0.3°	0.1°
N13	C14	H141	H142	115.4°	116.3°
H13	N13	C14	H141	53.9°	58.0°
H13	N13	C14	H142	55.6°	58.1°
C19	C28	C29	CL39	179.6°	180.0°
C19	C28	C29	C30	0.4°	0.0°
C19	C28	C29	H29	179.7°	180.0°
C28	C19	C32	C31	0.7°	0.6°
C28	C19	C32	CL38	178.9°	180.0°
C32	C19	C28	C29	0.8°	0.3°
C32	C19	C28	CL39	178.7°	179.7°
C19	C32	C31	C30	0.2°	0.6°
C19	C32	C31	CL38	179.7°	179.4°
C19	C32	C31	H31	179.8°	179.8°
C20	C21	C22	H21	180.0°	179.8°
C20	C21	C22	C23	0.4°	0.3°
C20	C21	C22	F37	179.3°	179.9°
H20	C20	C21	C22	179.9°	180.0°
H20	C20	C21	H21	0.1°	0.2°
C21	C22	C23	F37	179.8°	179.8°
C21	C22	C23	C24	0.3°	0.5°
C21	C22	C23	H23	179.7°	179.9°
H21	C21	C22	C23	179.6°	179.8°
H21	C21	C22	F37	0.6°	0.1°
C22	C23	C24	H23	180.0°	179.4°
C22	C23	C24	F36	179.9°	179.8°
F37	C22	C23	C24	179.4°	179.7°
F37	C22	C23	H23	0.6°	0.3°
H23	C23	C24	F36	0.1°	0.4°
C28	C29	C30	H29	180.0°	179.9°
C28	C29	C30	C31	0.2°	0.1°
C28	C29	C30	H30	179.8°	180.0°
CL39	C28	C29	C30	179.2°	180.0°
CL39	C28	C29	H29	0.8°	0.0°
C29	C30	C31	H30	180.0°	179.9°
C29	C30	C31	C32	0.3°	0.3°
C29	C30	C31	H31	179.7°	179.9°
H29	C29	C30	C31	179.8°	180.0°
H29	C29	C30	H30	0.2°	0.1°
C30	C31	C32	H31	180.0°	179.7°
C30	C31	C32	CL38	179.5°	180.0°
H30	C30	C31	C32	179.7°	179.7°
H30	C30	C31	H31	0.3°	0.0°
H31	C31	C32	CL38	0.5°	0.3°
C41	C40	H401	H402	118.7°	119.9°
C40	C41	N42	H411	125.3°	120.0°
C40	C41	N42	H412	125.3°	120.1°
C40	C41	H411	H412	116.8°	119.9°
C40	C41	N42	C43	55.5°	61.2°
C40	C41	N42	H421	69.8°	175.1°
H401	C40	C41	N42	77.2°	57.1°
H401	C40	C41	H411	48.0°	62.9°
H401	C40	C41	H412	157.5°	177.2°
H402	C40	C41	N42	173.3°	177.0°
H402	C40	C41	H411	61.5°	57.0°
H402	C40	C41	H412	48.0°	62.9°
N42	C41	H411	H412	116.8°	119.9°
C41	N42	C43	H421	125.3°	113.8°
C41	N42	C43	C44	55.2°	61.3°
C41	N42	C43	H431	179.5°	178.8°
C41	N42	C43	H432	70.0°	58.8°
H411	C41	N42	C43	179.2°	178.7°
H411	C41	N42	H421	55.5°	64.8°
H412	C41	N42	C43	69.8°	58.8°
H412	C41	N42	H421	164.9°	55.1°
N42	C43	C44	H431	125.2°	120.0°
N42	C43	C44	H432	125.3°	120.1°
N42	C43	H431	H432	117.4°	120.0°
N42	C43	C44	H441	174.1°	177.0°
N42	C43	C44	H442	76.4°	57.1°
H421	N42	C43	C44	70.1°	175.1°
H421	N42	C43	H431	55.2°	64.9°
H421	N42	C43	H432	164.7°	55.0°
C44	C43	H431	H432	117.3°	119.9°
C43	C44	H441	H442	118.1°	120.0°
H431	C43	C44	H441	60.7°	57.0°
H431	C43	C44	H442	48.8°	62.9°
H432	C43	C44	H441	48.8°	62.9°
H432	C43	C44	H442	158.3°	177.2°

Definition date:	2002-07-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1M7Q