MFQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C21	doub	1.38Å	1.43Å	Aromatic
C22	C23	sing	1.39Å	1.42Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C1	N2	doub	1.32Å	1.34Å	Aromatic
C1	N6	sing	1.32Å	1.34Å	Aromatic
C1	H1L	sing	1.08Å	1.10Å
C5	C4	sing	1.39Å	1.46Å	Aromatic
C5	N6	doub	1.33Å	1.34Å	Aromatic
C5	N19	sing	1.39Å	1.48Å
C4	C3	doub	1.39Å	1.41Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C3	N2	sing	1.33Å	1.37Å	Aromatic
C3	N7	sing	1.39Å	1.55Å
C11	C10	doub	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.38Å	1.43Å	Aromatic
C11	C15	sing	1.51Å	1.53Å
C10	C9	sing	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C9	C8	doub	1.39Å	1.43Å	Aromatic
C9	BR	sing	1.89Å	1.90Å
C8	C13	sing	1.39Å	1.43Å	Aromatic
C8	N7	sing	1.40Å	1.54Å
C12	C13	doub	1.38Å	1.43Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C17	C16	sing	1.47Å	1.42Å
C17	N18	trip	1.14Å	1.16Å
C16	N7	sing	1.47Å	1.51Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C13	H13	sing	1.08Å	1.10Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.11Å
C15	H153	sing	1.09Å	1.12Å
C20	N19	sing	1.40Å	1.46Å
C20	C21	sing	1.39Å	1.42Å	Aromatic
C20	C25	doub	1.39Å	1.39Å	Aromatic
N19	H19	sing	0.97Å	1.02Å
C21	H21	sing	1.08Å	1.10Å
C23	C24	doub	1.39Å	1.39Å	Aromatic
C23	O26	sing	1.36Å	1.39Å
C24	C25	sing	1.38Å	1.36Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C25	H25	sing	1.08Å	1.10Å
O26	C27	sing	1.43Å	1.46Å
C27	C28	sing	1.53Å	1.52Å
C27	H271	sing	1.09Å	1.11Å
C27	H272	sing	1.09Å	1.12Å
C28	C29	sing	1.53Å	1.54Å
C28	O33	sing	1.43Å	1.42Å
C28	H28	sing	1.09Å	1.12Å
C29	N30	sing	1.47Å	1.49Å
C29	H291	sing	1.09Å	1.12Å
C29	H292	sing	1.09Å	1.11Å
N30	C31	sing	1.47Å	1.49Å
N30	C32	sing	1.47Å	1.49Å
C31	H311	sing	1.09Å	1.12Å
C31	H312	sing	1.09Å	1.12Å
C31	H313	sing	1.09Å	1.11Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.12Å
C32	H323	sing	1.09Å	1.12Å
O33	H33	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C22	C23	118.6°	120.0°
C21	C22	H22	120.7°	120.0°
C22	C21	C20	118.5°	120.0°
C22	C21	H21	120.8°	120.0°
C23	C22	H22	120.7°	120.0°
C22	C23	C24	120.5°	120.0°
C22	C23	O26	121.7°	120.0°
N2	C1	N6	126.3°	121.9°
N2	C1	H1L	117.1°	119.0°
C1	N2	C3	120.0°	120.8°
N6	C1	H1L	116.6°	119.1°
C1	N6	C5	117.4°	120.9°
C4	C5	N6	119.8°	119.0°
C4	C5	N19	121.3°	120.5°
C5	C4	C3	119.2°	118.3°
C5	C4	H4	120.4°	120.8°
N6	C5	N19	118.9°	120.5°
C5	N19	C20	128.4°	120.0°
C5	N19	H19	115.8°	120.0°
C3	C4	H4	120.4°	120.9°
C4	C3	N2	117.3°	119.1°
C4	C3	N7	122.0°	120.5°
N2	C3	N7	120.7°	120.4°
C3	N7	C8	125.4°	120.0°
C3	N7	C16	118.9°	120.0°
C10	C11	C12	119.3°	120.1°
C10	C11	C15	119.7°	120.0°
C11	C10	C9	120.6°	120.1°
C11	C10	H10	119.7°	119.9°
C12	C11	C15	121.1°	119.9°
C11	C12	C13	120.4°	120.1°
C11	C12	H12	119.8°	120.0°
C11	C15	H151	119.7°	109.5°
C11	C15	H152	108.6°	109.5°
C11	C15	H153	108.6°	109.5°
C9	C10	H10	119.7°	120.0°
C10	C9	C8	121.6°	119.9°
C10	C9	BR	116.9°	120.1°
C8	C9	BR	121.4°	120.0°
C9	C8	C13	117.5°	119.8°
C9	C8	N7	121.1°	120.1°
C13	C8	N7	121.4°	120.1°
C8	C13	C12	120.7°	119.9°
C8	C13	H13	119.7°	120.0°
C8	N7	C16	115.5°	120.0°
C13	C12	H12	119.8°	119.9°
C12	C13	H13	119.7°	120.0°
C16	C17	N18	179.3°	180.0°
C17	C16	N7	124.1°	109.5°
C17	C16	H161	107.0°	109.5°
C17	C16	H162	107.0°	109.5°
N7	C16	H161	107.0°	109.5°
N7	C16	H162	107.0°	109.4°
H161	C16	H162	102.6°	109.4°
H151	C15	H152	108.5°	109.4°
H151	C15	H153	108.6°	109.6°
H152	C15	H153	101.4°	109.4°
N19	C20	C21	123.7°	120.0°
N19	C20	C25	115.9°	120.0°
C20	N19	H19	115.8°	120.0°
C21	C20	C25	120.4°	120.0°
C20	C21	H21	120.8°	120.0°
C20	C25	C24	121.2°	120.0°
C20	C25	H25	119.4°	120.0°
C24	C23	O26	117.8°	120.0°
C23	C24	C25	120.9°	120.0°
C23	C24	H24	119.6°	120.0°
C23	O26	C27	121.7°	106.8°
C25	C24	H24	119.6°	120.0°
C24	C25	H25	119.4°	120.0°
O26	C27	C28	111.8°	109.5°
O26	C27	H271	111.3°	109.5°
O26	C27	H272	111.3°	109.4°
C28	C27	H271	111.3°	109.5°
C28	C27	H272	111.3°	109.5°
C27	C28	C29	115.1°	109.5°
C27	C28	O33	109.7°	109.5°
C27	C28	H28	106.7°	109.5°
H271	C27	H272	99.0°	109.5°
C29	C28	O33	111.4°	109.5°
C29	C28	H28	106.7°	109.4°
C28	C29	N30	115.3°	109.6°
C28	C29	H291	110.1°	109.4°
C28	C29	H292	110.1°	109.5°
O33	C28	H28	106.7°	109.4°
C28	O33	H33	109.7°	106.7°
N30	C29	H291	110.1°	109.4°
N30	C29	H292	110.1°	109.5°
C29	N30	C31	114.5°	106.8°
C29	N30	C32	113.2°	106.7°
H291	C29	H292	100.1°	109.4°
C31	N30	C32	112.3°	106.7°
N30	C31	H311	114.5°	109.5°
N30	C31	H312	110.4°	109.5°
N30	C31	H313	110.4°	109.5°
N30	C32	H321	113.2°	109.5°
N30	C32	H322	110.8°	109.5°
N30	C32	H323	110.8°	109.5°
H311	C31	H312	110.4°	109.4°
H311	C31	H313	110.4°	109.4°
H312	C31	H313	99.9°	109.5°
H321	C32	H322	110.8°	109.5°
H321	C32	H323	110.8°	109.5°
H322	C32	H323	99.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C22	C23	H22	180.0°	179.9°
C22	C21	C20	N19	178.5°	180.0°
C22	C21	C20	H21	180.0°	179.9°
C22	C21	C20	C25	0.8°	0.1°
C21	C22	C23	C24	0.2°	0.2°
C21	C22	C23	O26	178.9°	180.0°
C23	C22	C21	C20	0.2°	0.1°
C23	C22	C21	H21	179.8°	180.0°
C22	C23	C24	O26	179.1°	179.7°
C22	C23	C24	C25	0.0°	0.5°
C22	C23	C24	H24	180.0°	180.0°
C22	C23	O26	C27	168.0°	180.0°
H22	C22	C21	C20	179.8°	180.0°
H22	C22	C21	H21	0.2°	0.1°
H22	C22	C23	C24	179.8°	179.7°
H22	C22	C23	O26	1.1°	0.0°
N2	C1	N6	H1L	180.0°	179.6°
N2	C1	N6	C5	0.3°	0.6°
C1	N2	C3	C4	1.0°	0.1°
C1	N2	C3	N7	179.6°	179.9°
C1	N6	C5	C4	0.0°	0.4°
C1	N6	C5	N19	179.9°	179.7°
N6	C1	N2	C3	0.9°	0.4°
H1L	C1	N6	C5	179.6°	179.8°
H1L	C1	N2	C3	179.1°	180.0°
C4	C5	N6	N19	179.9°	179.8°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	N2	0.7°	0.0°
C5	C4	C3	N7	179.3°	180.0°
C4	C5	N19	C20	0.5°	174.3°
C4	C5	N19	H19	179.5°	5.6°
N6	C5	C4	C3	0.2°	0.2°
N6	C5	C4	H4	179.8°	179.8°
N6	C5	N19	C20	179.5°	5.5°
N6	C5	N19	H19	0.5°	174.5°
N19	C5	C4	C3	179.8°	180.0°
N19	C5	C4	H4	0.2°	0.0°
C5	N19	C20	H19	180.0°	179.9°
C5	N19	C20	C21	145.6°	32.9°
C5	N19	C20	C25	33.8°	147.1°
C4	C3	N2	N7	178.6°	180.0°
C4	C3	N7	C8	9.8°	180.0°
C4	C3	N7	C16	175.5°	0.1°
H4	C4	C3	N2	179.3°	179.9°
H4	C4	C3	N7	0.7°	0.1°
N2	C3	N7	C8	171.6°	0.0°
N2	C3	N7	C16	3.1°	179.9°
C3	N7	C8	C9	84.7°	90.2°
C3	N7	C8	C13	96.2°	90.0°
C3	N7	C8	C16	174.9°	179.9°
C3	N7	C16	C17	59.9°	60.0°
C3	N7	C16	H161	174.8°	180.0°
C3	N7	C16	H162	65.4°	60.0°
C10	C11	C12	C15	179.7°	179.9°
C11	C10	C9	H10	180.0°	179.7°
C11	C10	C9	C8	0.2°	0.6°
C11	C10	C9	BR	179.8°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C15	H151	180.0°	89.9°
C10	C11	C15	H152	54.8°	30.1°
C10	C11	C15	H153	54.7°	150.0°
C12	C11	C10	C9	0.0°	0.3°
C12	C11	C10	H10	180.0°	180.0°
C11	C12	C13	C8	0.2°	0.1°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	H13	179.8°	180.0°
C12	C11	C15	H151	0.3°	90.0°
C12	C11	C15	H152	124.9°	150.0°
C12	C11	C15	H153	125.6°	30.1°
C15	C11	C10	C9	179.7°	179.7°
C15	C11	C10	H10	0.3°	0.1°
C15	C11	C12	C13	179.7°	180.0°
C15	C11	C12	H12	0.3°	0.0°
C11	C15	H151	H152	125.3°	120.0°
C11	C15	H151	H153	125.3°	120.1°
C11	C15	H152	H153	114.2°	119.9°
C10	C9	C8	BR	179.6°	179.4°
C10	C9	C8	C13	0.3°	0.6°
C10	C9	C8	N7	178.9°	179.7°
H10	C10	C9	C8	179.9°	179.7°
H10	C10	C9	BR	0.3°	0.3°
C9	C8	C13	N7	179.2°	179.8°
C9	C8	C13	C12	0.3°	0.3°
C9	C8	N7	C16	90.2°	89.7°
C9	C8	C13	H13	179.7°	179.7°
BR	C9	C8	C13	179.9°	180.0°
BR	C9	C8	N7	0.7°	0.3°
C8	C13	C12	H13	180.0°	180.0°
C8	C13	C12	H12	179.8°	180.0°
C13	C8	N7	C16	89.0°	90.1°
N7	C8	C13	C12	178.9°	180.0°
C8	N7	C16	C17	115.4°	120.0°
C8	N7	C16	H161	9.9°	0.1°
C8	N7	C16	H162	119.4°	120.0°
N7	C8	C13	H13	1.1°	0.0°
H12	C12	C13	H13	0.2°	0.0°
C17	C16	N7	H161	125.3°	120.1°
C17	C16	N7	H162	125.3°	120.0°
C17	C16	H161	H162	112.4°	120.0°
N18	C17	C16	N7	176.4°	70.5°
N18	C17	C16	H161	51.1°	169.4°
N18	C17	C16	H162	58.3°	49.5°
N7	C16	H161	H162	112.5°	119.9°
H151	C15	H152	H153	114.2°	120.0°
N19	C20	C21	C25	179.4°	180.0°
N19	C20	C21	H21	1.4°	0.1°
N19	C20	C25	C24	178.4°	179.7°
N19	C20	C25	H25	1.7°	0.1°
C21	C20	N19	H19	34.4°	147.1°
C21	C20	C25	C24	1.0°	0.2°
C21	C20	C25	H25	178.9°	179.9°
C25	C20	N19	H19	146.2°	33.0°
C25	C20	C21	H21	179.2°	180.0°
C20	C25	C24	C23	0.6°	0.5°
C20	C25	C24	H25	180.0°	179.8°
C20	C25	C24	H24	179.4°	180.0°
C23	C24	C25	H24	180.0°	179.5°
C23	C24	C25	H25	179.3°	179.7°
C24	C23	O26	C27	11.1°	0.3°
O26	C23	C24	C25	179.1°	179.8°
O26	C23	C24	H24	0.9°	0.3°
C23	O26	C27	C28	179.2°	180.0°
C23	O26	C27	H271	54.0°	60.0°
C23	O26	C27	H272	55.5°	60.0°
H24	C24	C25	H25	0.7°	0.2°
O26	C27	C28	H271	125.3°	120.0°
O26	C27	C28	H272	125.3°	119.9°
O26	C27	H271	H272	117.2°	119.9°
O26	C27	C28	C29	90.8°	180.0°
O26	C27	C28	O33	35.8°	59.9°
O26	C27	C28	H28	151.0°	60.0°
C28	C27	H271	H272	117.2°	120.0°
C27	C28	C29	O33	125.8°	120.1°
C27	C28	C29	H28	118.2°	120.1°
C27	C28	O33	H28	115.3°	120.0°
C27	C28	C29	N30	136.2°	180.0°
C27	C28	C29	H291	10.9°	60.0°
C27	C28	C29	H292	98.6°	60.0°
C27	C28	O33	H33	180.0°	60.1°
H271	C27	C28	C29	143.9°	60.0°
H271	C27	C28	O33	89.5°	179.9°
H271	C27	C28	H28	25.8°	60.0°
H272	C27	C28	C29	34.4°	60.0°
H272	C27	C28	O33	161.0°	60.0°
H272	C27	C28	H28	83.7°	180.0°
C29	C28	O33	H28	116.1°	119.9°
C28	C29	N30	H291	125.2°	120.0°
C28	C29	N30	H292	125.3°	120.1°
C28	C29	H291	H292	115.9°	120.0°
C28	C29	N30	C31	106.8°	180.0°
C28	C29	N30	C32	122.8°	66.2°
C29	C28	O33	H33	51.3°	60.0°
O33	C28	C29	N30	98.1°	60.0°
O33	C28	C29	H291	136.7°	179.9°
O33	C28	C29	H292	27.2°	60.1°
H28	C28	C29	N30	18.0°	59.9°
H28	C28	C29	H291	107.3°	60.1°
H28	C28	C29	H292	143.3°	180.0°
H28	C28	O33	H33	64.7°	179.9°
N30	C29	H291	H292	115.9°	120.0°
C29	N30	C31	C32	130.9°	113.8°
C29	N30	C31	H311	180.0°	180.0°
C29	N30	C31	H312	54.7°	60.0°
C29	N30	C31	H313	54.8°	60.0°
C29	N30	C32	H321	180.0°	66.2°
C29	N30	C32	H322	54.8°	173.8°
C29	N30	C32	H323	54.8°	53.8°
H291	C29	N30	C31	18.4°	60.0°
H291	C29	N30	C32	112.0°	53.8°
H292	C29	N30	C31	127.9°	59.9°
H292	C29	N30	C32	2.5°	173.7°
N30	C31	H311	H312	125.3°	120.0°
N30	C31	H311	H313	125.3°	120.0°
N30	C31	H312	H313	116.2°	120.0°
C31	N30	C32	H321	48.5°	180.0°
C31	N30	C32	H322	76.7°	60.0°
C31	N30	C32	H323	173.8°	60.0°
C32	N30	C31	H311	49.1°	66.2°
C32	N30	C31	H312	174.4°	173.8°
C32	N30	C31	H313	76.1°	53.8°
N30	C32	H321	H322	125.2°	120.0°
N30	C32	H321	H323	125.3°	120.0°
N30	C32	H322	H323	116.7°	120.0°
H311	C31	H312	H313	116.2°	119.9°
H321	C32	H322	H323	116.7°	120.0°

Definition date:	2002-06-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1H07