710

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.40Å	1.42Å	Aromatic
C	C3	doub	1.36Å	1.42Å	Aromatic
C	H	sing	1.08Å	1.08Å
C1	C2	doub	1.39Å	1.44Å	Aromatic
C1	C24	sing	1.48Å	1.47Å	Aromatic
C2	C5	sing	1.39Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.40Å	1.44Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.41Å	1.41Å	Aromatic
C4	C7	sing	1.47Å	1.43Å	Aromatic
C5	N	sing	1.37Å	1.37Å	Aromatic
N	N6	sing	1.40Å	1.34Å	Aromatic
N	HN	sing	0.97Å	1.00Å
N6	C7	doub	1.31Å	1.34Å	Aromatic
C7	C8	sing	1.48Å	1.48Å	Aromatic
C8	N9	sing	1.38Å	1.36Å	Aromatic
C8	C10	doub	1.36Å	1.38Å	Aromatic
N9	C12	sing	1.38Å	1.37Å	Aromatic
N9	HN9	sing	0.97Å	1.00Å
C10	C11	sing	1.46Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	doub	1.41Å	1.41Å	Aromatic
C11	C16	sing	1.40Å	1.43Å	Aromatic
C12	C13	sing	1.39Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.39Å	1.42Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.37Å	1.43Å	Aromatic
C15	C17	sing	1.51Å	1.51Å
C16	H16	sing	1.08Å	1.08Å
C17	N18	sing	1.47Å	1.56Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
N18	C19	sing	1.47Å	1.53Å
N18	C23	sing	1.47Å	1.55Å
C19	C20	sing	1.53Å	1.54Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C20	C21	sing	1.53Å	1.53Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	C22	sing	1.53Å	1.53Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C22	C23	sing	1.53Å	1.53Å
C22	H221	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C24	C25	sing	1.41Å	1.44Å	Aromatic
C24	N28	doub	1.32Å	1.34Å	Aromatic
C25	N26	doub	1.31Å	1.34Å	Aromatic
C25	C29	sing	1.51Å	1.49Å
N26	N27	sing	1.29Å	1.33Å	Aromatic
N27	N28	sing	1.29Å	1.33Å	Aromatic
N27	H27	sing	0.97Å	1.00Å
C29	O	sing	1.43Å	1.42Å
C29	H291	sing	1.09Å	1.10Å
C29	H292	sing	1.09Å	1.10Å
O	HO	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C3	121.3°	120.5°
C1	C	H	119.3°	119.8°
C	C1	C2	119.5°	120.4°
C	C1	C24	119.5°	119.8°
C3	C	H	119.3°	119.7°
C	C3	C4	119.5°	119.9°
C	C3	H3	120.3°	120.1°
C2	C1	C24	121.0°	119.8°
C1	C2	C5	117.9°	119.6°
C1	C2	H2	121.0°	120.2°
C1	C24	C25	131.5°	127.2°
C1	C24	N28	120.7°	127.2°
C5	C2	H2	121.0°	120.2°
C2	C5	C4	123.2°	119.5°
C2	C5	N	131.4°	133.5°
C4	C3	H3	120.3°	120.0°
C3	C4	C5	118.5°	120.0°
C3	C4	C7	137.7°	133.7°
C5	C4	C7	103.8°	106.3°
C4	C5	N	105.4°	107.0°
C4	C7	N6	112.0°	107.5°
C4	C7	C8	128.3°	126.3°
C5	N	N6	114.2°	109.2°
C5	N	HN	122.9°	125.4°
N6	N	HN	122.9°	125.4°
N	N6	C7	104.5°	110.0°
N6	C7	C8	119.7°	126.2°
C7	C8	N9	125.5°	125.2°
C7	C8	C10	126.7°	125.2°
N9	C8	C10	107.7°	109.6°
C8	N9	C12	110.2°	109.8°
C8	N9	HN9	124.9°	125.1°
C8	C10	C11	108.3°	106.9°
C8	C10	H10	125.8°	126.6°
C12	N9	HN9	124.9°	125.1°
N9	C12	C11	106.9°	107.4°
N9	C12	C13	130.5°	133.3°
C11	C10	H10	125.9°	126.5°
C10	C11	C12	106.8°	106.3°
C10	C11	C16	134.0°	133.8°
C12	C11	C16	119.2°	119.9°
C11	C12	C13	122.6°	119.3°
C11	C16	C15	119.6°	119.7°
C11	C16	H16	120.2°	120.1°
C12	C13	C14	117.4°	119.8°
C12	C13	H13	121.3°	120.0°
C14	C13	H13	121.3°	120.1°
C13	C14	C15	121.4°	120.7°
C13	C14	H14	119.3°	119.7°
C15	C14	H14	119.3°	119.7°
C14	C15	C16	119.8°	120.6°
C14	C15	C17	120.5°	119.7°
C16	C15	C17	119.7°	119.7°
C15	C16	H16	120.2°	120.2°
C15	C17	N18	113.7°	109.5°
C15	C17	H171	107.1°	109.4°
C15	C17	H172	108.1°	109.5°
N18	C17	H171	107.1°	109.5°
N18	C17	H172	108.1°	109.5°
C17	N18	C19	110.5°	106.7°
C17	N18	C23	111.9°	106.8°
H171	C17	H172	112.8°	109.5°
C19	N18	C23	110.6°	107.3°
N18	C19	C20	110.9°	109.8°
N18	C19	H191	108.7°	109.4°
N18	C19	H192	109.0°	109.4°
N18	C23	C22	110.9°	109.8°
N18	C23	H231	108.7°	109.4°
N18	C23	H232	109.0°	109.4°
C20	C19	H191	108.7°	109.4°
C20	C19	H192	109.0°	109.4°
C19	C20	C21	111.7°	109.2°
C19	C20	H201	108.3°	109.5°
C19	C20	H202	108.8°	109.5°
H191	C19	H192	110.6°	109.4°
C21	C20	H201	108.2°	109.6°
C21	C20	H202	108.7°	109.6°
C20	C21	C22	111.2°	108.9°
C20	C21	H211	108.5°	109.5°
C20	C21	H212	108.9°	109.6°
H201	C20	H202	111.2°	109.5°
C22	C21	H211	108.5°	109.6°
C22	C21	H212	108.9°	109.6°
C21	C22	C23	111.2°	109.2°
C21	C22	H221	108.5°	109.5°
C21	C22	H222	108.9°	109.5°
H211	C21	H212	110.8°	109.6°
C23	C22	H221	108.5°	109.5°
C23	C22	H222	108.9°	109.5°
C22	C23	H231	108.7°	109.4°
C22	C23	H232	109.0°	109.4°
H221	C22	H222	110.9°	109.6°
H231	C23	H232	110.6°	109.3°
C25	C24	N28	107.8°	105.6°
C24	C25	N26	109.2°	105.8°
C24	C25	C29	131.3°	127.1°
C24	N28	N27	102.3°	108.6°
N26	C25	C29	119.4°	127.1°
C25	N26	N27	101.7°	108.9°
C25	C29	O	112.4°	109.4°
C25	C29	H291	107.9°	109.5°
C25	C29	H292	108.5°	109.5°
N26	N27	N28	119.0°	111.1°
N26	N27	H27	120.5°	124.5°
N28	N27	H27	120.5°	124.5°
O	C29	H291	107.8°	109.5°
O	C29	H292	108.5°	109.4°
C29	O	HO	109.5°	106.8°
H291	C29	H292	111.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C3	H	180.0°	180.0°
C	C1	C2	C24	179.3°	179.7°
C	C1	C2	C5	0.5°	0.6°
C	C1	C2	H2	179.5°	180.0°
C1	C	C3	C4	0.2°	0.0°
C1	C	C3	H3	179.9°	180.0°
C	C1	C24	C25	149.6°	40.3°
C	C1	C24	N28	30.0°	140.3°
C3	C	C1	C2	0.4°	0.3°
C3	C	C1	C24	178.9°	180.0°
C	C3	C4	H3	180.0°	180.0°
C	C3	C4	C5	0.6°	0.0°
C	C3	C4	C7	179.2°	179.9°
H	C	C1	C2	179.6°	179.7°
H	C	C1	C24	1.1°	0.0°
H	C	C3	C4	179.9°	180.0°
H	C	C3	H3	0.1°	0.0°
C1	C2	C5	H2	180.0°	179.5°
C1	C2	C5	C4	0.1°	0.5°
C1	C2	C5	N	179.5°	179.8°
C2	C1	C24	C25	29.7°	139.5°
C2	C1	C24	N28	150.7°	40.0°
C24	C1	C2	C5	178.8°	179.7°
C24	C1	C2	H2	1.2°	0.3°
C1	C24	C25	N28	179.6°	179.6°
C1	C24	C25	N26	179.6°	180.0°
C1	C24	C25	C29	0.2°	0.3°
C1	C24	N28	N27	179.7°	180.0°
C2	C5	C4	C3	0.4°	0.2°
C2	C5	C4	N	179.7°	179.7°
C2	C5	C4	C7	179.4°	179.7°
C2	C5	N	N6	179.4°	179.7°
C2	C5	N	HN	0.7°	0.3°
H2	C2	C5	C4	179.9°	180.0°
H2	C2	C5	N	0.5°	0.4°
C3	C4	C5	C7	179.8°	179.9°
C3	C4	C5	N	179.9°	180.0°
C3	C4	C7	N6	180.0°	179.9°
C3	C4	C7	C8	0.3°	0.1°
H3	C3	C4	C5	179.5°	180.0°
H3	C3	C4	C7	0.8°	0.1°
C4	C5	N	N6	0.3°	0.0°
C4	C5	N	HN	179.7°	180.0°
C5	C4	C7	N6	0.2°	0.0°
C5	C4	C7	C8	179.4°	180.0°
C7	C4	C5	N	0.3°	0.0°
C4	C7	N6	N	0.1°	0.0°
C4	C7	N6	C8	179.7°	180.0°
C4	C7	C8	N9	171.4°	40.3°
C4	C7	C8	C10	8.7°	140.0°
C5	N	N6	HN	180.0°	180.0°
C5	N	N6	C7	0.1°	0.0°
N	N6	C7	C8	179.6°	180.0°
HN	N	N6	C7	179.9°	180.0°
N6	C7	C8	N9	8.3°	139.7°
N6	C7	C8	C10	171.7°	40.0°
C7	C8	N9	C10	179.9°	179.8°
C7	C8	N9	C12	179.7°	180.0°
C7	C8	N9	HN9	0.3°	0.0°
C7	C8	C10	C11	179.8°	179.9°
C7	C8	C10	H10	0.2°	0.0°
C8	N9	C12	HN9	180.0°	179.9°
N9	C8	C10	C11	0.1°	0.4°
N9	C8	C10	H10	179.9°	179.7°
C8	N9	C12	C11	0.3°	0.1°
C8	N9	C12	C13	179.9°	180.0°
C10	C8	N9	C12	0.3°	0.2°
C10	C8	N9	HN9	179.7°	179.7°
C8	C10	C11	H10	180.0°	179.9°
C8	C10	C11	C12	0.1°	0.4°
C8	C10	C11	C16	179.4°	180.0°
N9	C12	C11	C10	0.2°	0.3°
N9	C12	C11	C13	179.8°	180.0°
N9	C12	C11	C16	179.7°	180.0°
N9	C12	C13	C14	179.6°	180.0°
N9	C12	C13	H13	0.4°	0.0°
HN9	N9	C12	C11	179.7°	180.0°
HN9	N9	C12	C13	0.1°	0.0°
C10	C11	C12	C16	179.5°	179.7°
C10	C11	C12	C13	180.0°	179.8°
C10	C11	C16	C15	179.4°	179.6°
C10	C11	C16	H16	0.6°	0.4°
H10	C10	C11	C12	180.0°	179.7°
H10	C10	C11	C16	0.6°	0.1°
C11	C12	C13	C14	0.6°	0.1°
C11	C12	C13	H13	179.4°	180.0°
C12	C11	C16	C15	0.1°	0.1°
C12	C11	C16	H16	179.9°	180.0°
C16	C11	C12	C13	0.5°	0.1°
C11	C16	C15	C14	0.1°	0.0°
C11	C16	C15	H16	180.0°	180.0°
C11	C16	C15	C17	178.4°	180.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.4°	0.0°
C12	C13	C14	H14	179.6°	180.0°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	C17	178.5°	180.0°
H13	C13	C14	C15	179.6°	180.0°
H13	C13	C14	H14	0.4°	0.1°
C14	C15	C16	C17	178.5°	180.0°
C14	C15	C16	H16	179.9°	180.0°
C14	C15	C17	N18	72.1°	90.0°
C14	C15	C17	H171	169.7°	150.0°
C14	C15	C17	H172	47.9°	30.0°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	C17	1.5°	0.1°
C16	C15	C17	N18	106.4°	90.0°
C16	C15	C17	H171	11.8°	30.0°
C16	C15	C17	H172	133.6°	150.0°
C17	C15	C16	H16	1.6°	0.0°
C15	C17	N18	H171	118.1°	120.0°
C15	C17	N18	H172	120.0°	120.0°
C15	C17	H171	H172	118.8°	120.0°
C15	C17	N18	C19	172.1°	170.0°
C15	C17	N18	C23	48.4°	55.5°
N18	C17	H171	H172	118.8°	120.0°
C17	N18	C19	C23	124.5°	114.1°
C17	N18	C19	C20	179.8°	179.7°
C17	N18	C19	H191	60.8°	59.7°
C17	N18	C19	H192	59.8°	60.2°
C17	N18	C23	C22	179.8°	179.7°
C17	N18	C23	H231	60.4°	60.2°
C17	N18	C23	H232	60.2°	59.6°
H171	C17	N18	C19	54.0°	50.0°
H171	C17	N18	C23	69.7°	64.5°
H172	C17	N18	C19	67.9°	70.0°
H172	C17	N18	C23	168.4°	175.5°
N18	C19	C20	H191	119.4°	120.1°
N18	C19	C20	H192	120.0°	120.1°
N18	C19	H191	H192	119.6°	119.9°
N18	C19	C20	C21	55.4°	61.4°
N18	C19	C20	H201	174.4°	178.7°
N18	C19	C20	H202	64.6°	58.6°
C19	N18	C23	C22	56.6°	65.6°
C19	N18	C23	H231	175.9°	174.3°
C19	N18	C23	H232	63.5°	54.5°
C23	N18	C19	C20	55.7°	65.6°
C23	N18	C19	H191	63.7°	54.5°
C23	N18	C19	H192	175.7°	174.3°
N18	C23	C22	C21	56.4°	61.4°
N18	C23	C22	H231	119.4°	120.1°
N18	C23	C22	H232	120.0°	120.1°
N18	C23	C22	H221	175.7°	178.7°
N18	C23	C22	H222	63.6°	58.5°
N18	C23	H231	H232	119.6°	119.8°
C20	C19	H191	H192	119.6°	119.8°
C19	C20	C21	H201	119.1°	119.9°
C19	C20	C21	H202	120.0°	120.0°
C19	C20	H201	H202	119.4°	120.1°
C19	C20	C21	C22	55.1°	55.6°
C19	C20	C21	H211	64.2°	64.3°
C19	C20	C21	H212	175.1°	175.5°
H191	C19	C20	C21	64.1°	58.7°
H191	C19	C20	H201	55.0°	61.3°
H191	C19	C20	H202	175.9°	178.7°
H192	C19	C20	C21	175.3°	178.5°
H192	C19	C20	H201	65.6°	58.6°
H192	C19	C20	H202	55.3°	61.5°
C21	C20	H201	H202	119.3°	120.2°
C20	C21	C22	H211	119.3°	119.8°
C20	C21	C22	H212	120.0°	119.9°
C20	C21	H211	H212	119.5°	120.2°
C20	C21	C22	C23	55.6°	55.6°
C20	C21	C22	H221	174.9°	175.5°
C20	C21	C22	H222	64.4°	64.3°
H201	C20	C21	C22	174.1°	175.5°
H201	C20	C21	H211	54.8°	55.7°
H201	C20	C21	H212	65.9°	64.6°
H202	C20	C21	C22	65.0°	64.4°
H202	C20	C21	H211	175.7°	175.8°
H202	C20	C21	H212	55.0°	55.5°
C22	C21	H211	H212	119.5°	120.3°
C21	C22	C23	H221	119.3°	119.9°
C21	C22	C23	H222	120.0°	119.9°
C21	C22	H221	H222	119.5°	120.1°
C21	C22	C23	H231	175.8°	178.5°
C21	C22	C23	H232	63.6°	58.7°
H211	C21	C22	C23	63.6°	64.3°
H211	C21	C22	H221	55.6°	55.7°
H211	C21	C22	H222	176.4°	175.9°
H212	C21	C22	C23	175.6°	175.4°
H212	C21	C22	H221	65.1°	64.6°
H212	C21	C22	H222	55.6°	55.5°
C23	C22	H221	H222	119.5°	120.1°
C22	C23	H231	H232	119.6°	119.8°
H221	C22	C23	H231	65.0°	58.6°
H221	C22	C23	H232	55.7°	61.2°
H222	C22	C23	H231	55.8°	61.6°
H222	C22	C23	H232	176.4°	178.6°
C24	C25	N26	C29	179.9°	179.7°
C24	C25	N26	N27	0.0°	0.2°
C25	C24	N28	N27	0.0°	0.4°
C24	C25	C29	O	142.9°	90.3°
C24	C25	C29	H291	98.4°	149.7°
C24	C25	C29	H292	22.9°	29.6°
N28	C24	C25	N26	0.0°	0.4°
N28	C24	C25	C29	179.8°	179.9°
C24	N28	N27	N26	0.0°	0.3°
C24	N28	N27	H27	180.0°	179.7°
C25	N26	N27	N28	0.0°	0.0°
C25	N26	N27	H27	180.0°	180.0°
N26	C25	C29	O	36.9°	90.1°
N26	C25	C29	H291	81.8°	29.9°
N26	C25	C29	H292	156.9°	150.0°
C29	C25	N26	N27	179.8°	179.9°
C25	C29	O	H291	118.8°	120.0°
C25	C29	O	H292	120.0°	119.9°
C25	C29	H291	H292	119.2°	120.0°
C25	C29	O	HO	80.8°	180.0°
N26	N27	N28	H27	180.0°	180.0°
O	C29	H291	H292	119.2°	120.0°
H291	C29	O	HO	160.5°	60.0°
H292	C29	O	HO	39.2°	60.1°

Definition date:	2006-07-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB