437

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.40Å	Aromatic
C1	C4	sing	1.41Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.39Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C6	doub	1.38Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.42Å	1.41Å	Aromatic
C4	C31	sing	1.41Å	1.40Å	Aromatic
C5	C6	sing	1.41Å	1.41Å	Aromatic
C5	C28	sing	1.40Å	1.39Å	Aromatic
C6	N7	sing	1.40Å	1.39Å
N7	C8	sing	1.35Å	1.34Å
N7	HN7	sing	0.97Å	1.00Å
C8	O9	doub	1.22Å	1.23Å
C8	N10	sing	1.35Å	1.35Å
N10	C11	sing	1.39Å	1.37Å
C11	C12	doub	1.36Å	1.40Å	Aromatic
C11	N19	sing	1.36Å	1.36Å	Aromatic
C12	C13	sing	1.40Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	sing	1.51Å	1.52Å
C13	N18	doub	1.31Å	1.35Å	Aromatic
C14	C15	sing	1.53Å	1.54Å
C14	C16	sing	1.53Å	1.54Å
C14	C17	sing	1.53Å	1.52Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
N18	N19	sing	1.40Å	1.38Å	Aromatic
N19	C20	sing	1.40Å	1.35Å
C20	C21	doub	1.39Å	1.40Å	Aromatic
C20	C22	sing	1.39Å	1.41Å	Aromatic
C21	C26	sing	1.38Å	1.40Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C22	C23	doub	1.38Å	1.40Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C23	C24	sing	1.38Å	1.38Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	C25	sing	1.51Å	1.52Å
C24	C26	doub	1.38Å	1.41Å	Aromatic
C25	O27	sing	1.43Å	1.44Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å
C26	H26	sing	1.08Å	1.08Å
O27	HO27	sing	0.97Å	0.95Å
C28	C29	doub	1.36Å	1.41Å	Aromatic
C28	H28	sing	1.08Å	1.08Å
C29	C30	sing	1.39Å	1.39Å	Aromatic
C29	H29	sing	1.08Å	1.08Å
C30	C31	doub	1.36Å	1.39Å	Aromatic
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
N10	H261	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C4	119.8°	119.9°
C2	C1	H1	120.1°	120.0°
C1	C2	C3	119.4°	121.1°
C1	C2	H2	120.3°	119.4°
C4	C1	H1	120.1°	120.0°
C1	C4	C5	120.9°	119.5°
C1	C4	C31	118.0°	121.2°
C3	C2	H2	120.3°	119.5°
C2	C3	C6	122.0°	120.8°
C2	C3	H3	119.0°	119.6°
C6	C3	H3	119.0°	119.6°
C3	C6	C5	117.5°	119.4°
C3	C6	N7	118.2°	120.3°
C5	C4	C31	121.1°	119.3°
C4	C5	C6	120.5°	119.3°
C4	C5	C28	118.1°	119.5°
C4	C31	C30	120.4°	119.6°
C4	C31	H31	119.8°	120.2°
C6	C5	C28	121.5°	121.2°
C5	C6	N7	124.2°	120.3°
C5	C28	C29	120.5°	119.6°
C5	C28	H28	119.8°	120.2°
C6	N7	C8	127.8°	120.0°
C6	N7	HN7	116.1°	120.0°
C8	N7	HN7	116.1°	120.0°
N7	C8	O9	121.4°	120.0°
N7	C8	N10	117.2°	120.0°
O9	C8	N10	121.4°	120.0°
C8	N10	C11	123.1°	120.0°
C8	N10	H261	118.5°	120.0°
N10	C11	C12	132.5°	126.3°
N10	C11	N19	120.1°	126.3°
C11	N10	H261	118.4°	120.0°
C12	C11	N19	107.3°	107.4°
C11	C12	C13	103.5°	107.9°
C11	C12	H12	128.2°	126.1°
C11	N19	N18	112.5°	107.8°
C11	N19	C20	130.4°	126.1°
C13	C12	H12	128.3°	126.0°
C12	C13	C14	123.9°	125.8°
C12	C13	N18	114.2°	108.5°
C14	C13	N18	121.8°	125.7°
C13	C14	C15	112.3°	109.5°
C13	C14	C16	113.8°	109.5°
C13	C14	C17	104.9°	109.4°
C13	N18	N19	102.5°	108.4°
C15	C14	C16	108.3°	109.5°
C15	C14	C17	109.3°	109.4°
C14	C15	H15	109.5°	109.5°
C14	C15	H15A	109.5°	109.5°
C14	C15	H15B	109.4°	109.5°
C16	C14	C17	108.1°	109.5°
C14	C16	H16	109.5°	109.5°
C14	C16	H16A	109.5°	109.5°
C14	C16	H16B	109.5°	109.5°
C14	C17	H17	109.5°	109.5°
C14	C17	H17A	109.5°	109.4°
C14	C17	H17B	109.5°	109.4°
H15	C15	H15A	109.4°	109.4°
H15	C15	H15B	109.5°	109.5°
H15A	C15	H15B	109.5°	109.5°
H16	C16	H16A	109.5°	109.5°
H16	C16	H16B	109.4°	109.4°
H16A	C16	H16B	109.5°	109.5°
H17	C17	H17A	109.5°	109.5°
H17	C17	H17B	109.5°	109.5°
H17A	C17	H17B	109.4°	109.4°
N18	N19	C20	117.0°	126.1°
N19	C20	C21	125.8°	120.1°
N19	C20	C22	119.5°	120.1°
C21	C20	C22	114.7°	119.9°
C20	C21	C26	122.9°	119.9°
C20	C21	H21	118.5°	120.1°
C20	C22	C23	124.1°	119.9°
C20	C22	H22	117.9°	120.0°
C26	C21	H21	118.5°	120.0°
C21	C26	C24	119.9°	120.0°
C21	C26	H26	120.0°	120.0°
C23	C22	H22	118.0°	120.1°
C22	C23	C24	119.1°	120.1°
C22	C23	H23	120.4°	120.0°
C24	C23	H23	120.4°	119.9°
C23	C24	C25	119.2°	120.0°
C23	C24	C26	119.2°	120.1°
C25	C24	C26	121.6°	119.9°
C24	C25	O27	110.7°	109.5°
C24	C25	H25	109.2°	109.5°
C24	C25	H25A	109.2°	109.4°
C24	C26	H26	120.1°	120.0°
O27	C25	H25	109.1°	109.5°
O27	C25	H25A	109.1°	109.5°
C25	O27	HO27	109.5°	114.0°
H25	C25	H25A	109.5°	109.4°
C29	C28	H28	119.7°	120.2°
C28	C29	C30	120.8°	121.0°
C28	C29	H29	119.6°	119.5°
C30	C29	H29	119.6°	119.5°
C29	C30	C31	119.0°	121.0°
C29	C30	H30	120.5°	119.5°
C31	C30	H30	120.5°	119.5°
C30	C31	H31	119.8°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C4	H1	180.0°	179.6°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C6	0.7°	0.1°
C1	C2	C3	H3	179.3°	179.9°
C2	C1	C4	C5	0.7°	0.0°
C2	C1	C4	C31	179.9°	179.9°
C4	C1	C2	C3	0.2°	0.1°
C4	C1	C2	H2	179.9°	180.0°
C1	C4	C5	C31	179.4°	180.0°
C1	C4	C5	C6	0.5°	0.0°
C1	C4	C5	C28	179.8°	180.0°
C1	C4	C31	C30	179.2°	180.0°
C1	C4	C31	H31	0.8°	0.1°
H1	C1	C2	C3	179.8°	179.7°
H1	C1	C2	H2	0.1°	0.4°
H1	C1	C4	C5	179.2°	179.6°
H1	C1	C4	C31	0.1°	0.3°
C2	C3	C6	H3	180.0°	180.0°
C2	C3	C6	C5	0.9°	0.1°
C2	C3	C6	N7	177.0°	180.0°
H2	C2	C3	C6	179.3°	180.0°
H2	C2	C3	H3	0.7°	0.0°
C3	C6	C5	C4	0.3°	0.0°
C3	C6	C5	N7	177.8°	180.0°
C3	C6	C5	C28	179.4°	180.0°
C3	C6	N7	C8	54.9°	24.9°
C3	C6	N7	HN7	125.1°	155.1°
H3	C3	C6	C5	179.1°	180.0°
H3	C3	C6	N7	3.0°	0.0°
C4	C5	C6	C28	179.6°	179.9°
C4	C5	C6	N7	177.5°	179.9°
C4	C5	C28	C29	1.2°	0.1°
C4	C5	C28	H28	178.8°	180.0°
C5	C4	C31	C30	1.4°	0.1°
C5	C4	C31	H31	178.6°	180.0°
C31	C4	C5	C6	179.9°	180.0°
C31	C4	C5	C28	0.4°	0.1°
C4	C31	C30	C29	0.7°	0.1°
C4	C31	C30	H31	180.0°	179.9°
C4	C31	C30	H30	179.4°	180.0°
C5	C6	N7	C8	127.4°	155.2°
C5	C6	N7	HN7	52.6°	24.8°
C6	C5	C28	C29	178.4°	180.0°
C6	C5	C28	H28	1.6°	0.1°
C28	C5	C6	N7	2.9°	0.0°
C5	C28	C29	H28	180.0°	179.9°
C5	C28	C29	C30	2.0°	0.1°
C5	C28	C29	H29	178.0°	180.0°
C6	N7	C8	HN7	180.0°	180.0°
C6	N7	C8	O9	3.2°	5.7°
C6	N7	C8	N10	177.3°	174.4°
N7	C8	O9	N10	179.5°	179.9°
N7	C8	N10	C11	178.4°	180.0°
N7	C8	N10	H261	1.6°	0.0°
HN7	N7	C8	O9	176.8°	174.4°
HN7	N7	C8	N10	2.7°	5.6°
O9	C8	N10	C11	1.1°	0.0°
O9	C8	N10	H261	178.9°	179.9°
C8	N10	C11	H261	180.0°	179.9°
C8	N10	C11	C12	29.2°	0.0°
C8	N10	C11	N19	152.8°	179.7°
N10	C11	C12	N19	178.2°	179.7°
N10	C11	C12	C13	179.6°	180.0°
N10	C11	C12	H12	0.4°	0.0°
N10	C11	N19	N18	179.5°	179.8°
N10	C11	N19	C20	2.4°	0.1°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	178.5°	180.0°
C11	C12	C13	N18	1.5°	0.0°
C12	C11	N19	N18	1.0°	0.5°
C12	C11	N19	C20	179.2°	179.8°
C12	C11	N10	H261	150.8°	179.9°
N19	C11	C12	C13	1.4°	0.3°
N19	C11	C12	H12	178.6°	179.7°
C11	N19	N18	C13	0.1°	0.5°
C11	N19	N18	C20	178.4°	179.8°
C11	N19	C20	C21	41.2°	145.0°
C11	N19	C20	C22	140.4°	35.4°
N19	C11	N10	H261	27.2°	0.3°
C12	C13	C14	N18	176.8°	179.9°
C12	C13	C14	C15	45.2°	74.9°
C12	C13	C14	C16	168.7°	165.0°
C12	C13	C14	C17	73.4°	45.0°
C12	C13	N18	N19	0.9°	0.3°
H12	C12	C13	C14	1.5°	0.1°
H12	C12	C13	N18	178.5°	180.0°
C13	C14	C15	C16	126.6°	120.1°
C13	C14	C15	C17	115.9°	119.9°
C13	C14	C16	C17	116.1°	120.0°
C13	C14	C15	H15	180.0°	60.1°
C13	C14	C15	H15A	60.0°	180.0°
C13	C14	C15	H15B	60.0°	60.0°
C13	C14	C16	H16	180.0°	60.0°
C13	C14	C16	H16A	60.0°	180.0°
C13	C14	C16	H16B	60.0°	60.0°
C13	C14	C17	H17	180.0°	60.0°
C13	C14	C17	H17A	60.0°	180.0°
C13	C14	C17	H17B	60.0°	60.1°
C14	C13	N18	N19	178.0°	179.7°
N18	C13	C14	C15	138.0°	105.0°
N18	C13	C14	C16	14.5°	15.0°
N18	C13	C14	C17	103.4°	135.1°
C13	N18	N19	C20	178.5°	179.8°
C15	C14	C16	C17	118.3°	120.0°
C14	C15	H15	H15A	120.0°	120.0°
C14	C15	H15	H15B	120.0°	120.0°
C14	C15	H15A	H15B	120.0°	120.1°
C15	C14	C16	H16	54.3°	180.0°
C15	C14	C16	H16A	174.4°	60.0°
C15	C14	C16	H16B	65.6°	60.1°
C15	C14	C17	H17	59.5°	60.0°
C15	C14	C17	H17A	60.6°	60.0°
C15	C14	C17	H17B	179.5°	180.0°
C16	C14	C15	H15	53.4°	60.0°
C16	C14	C15	H15A	66.5°	59.9°
C16	C14	C15	H15B	173.5°	180.0°
C14	C16	H16	H16A	120.0°	120.1°
C14	C16	H16	H16B	120.0°	120.0°
C14	C16	H16A	H16B	120.0°	120.1°
C16	C14	C17	H17	58.2°	180.0°
C16	C14	C17	H17A	178.2°	60.0°
C16	C14	C17	H17B	61.8°	60.0°
C17	C14	C15	H15	64.1°	180.0°
C17	C14	C15	H15A	175.9°	60.1°
C17	C14	C15	H15B	55.9°	60.0°
C17	C14	C16	H16	64.0°	60.0°
C17	C14	C16	H16A	56.1°	60.0°
C17	C14	C16	H16B	176.1°	180.0°
C14	C17	H17	H17A	120.0°	120.0°
C14	C17	H17	H17B	120.0°	120.0°
C14	C17	H17A	H17B	120.0°	119.9°
H15	C15	H15A	H15B	120.0°	120.0°
H16	C16	H16A	H16B	120.0°	119.9°
H17	C17	H17A	H17B	120.0°	120.1°
N18	N19	C20	C21	136.8°	34.7°
N18	N19	C20	C22	41.5°	144.9°
N19	C20	C21	C22	178.4°	179.6°
N19	C20	C21	C26	178.7°	180.0°
N19	C20	C21	H21	1.3°	0.1°
N19	C20	C22	C23	179.1°	180.0°
N19	C20	C22	H22	0.9°	0.0°
C20	C21	C26	H21	180.0°	179.9°
C21	C20	C22	C23	0.5°	0.4°
C21	C20	C22	H22	179.4°	179.7°
C20	C21	C26	C24	0.1°	0.0°
C20	C21	C26	H26	179.8°	180.0°
C22	C20	C21	C26	0.2°	0.4°
C22	C20	C21	H21	179.8°	179.7°
C20	C22	C23	H22	180.0°	179.9°
C20	C22	C23	C24	0.7°	0.1°
C20	C22	C23	H23	179.3°	180.0°
C21	C26	C24	C23	0.3°	0.2°
C21	C26	C24	C25	179.0°	180.0°
C21	C26	C24	H26	180.0°	180.0°
H21	C21	C26	C24	179.9°	180.0°
H21	C21	C26	H26	0.2°	0.1°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	C25	179.3°	179.9°
C22	C23	C24	C26	0.6°	0.2°
H22	C22	C23	C24	179.3°	179.9°
H22	C22	C23	H23	0.7°	0.1°
C23	C24	C25	C26	178.7°	179.8°
C23	C24	C25	O27	37.9°	90.0°
C23	C24	C25	H25	82.3°	150.0°
C23	C24	C25	H25A	158.0°	30.0°
C23	C24	C26	H26	179.7°	179.8°
H23	C23	C24	C25	0.7°	0.0°
H23	C23	C24	C26	179.5°	179.7°
C24	C25	O27	H25	120.2°	120.0°
C24	C25	O27	H25A	120.2°	120.0°
C24	C25	H25	H25A	119.4°	119.9°
C25	C24	C26	H26	0.9°	0.0°
C24	C25	O27	HO27	180.0°	179.9°
C26	C24	C25	O27	143.4°	90.3°
C26	C24	C25	H25	96.4°	29.8°
C26	C24	C25	H25A	23.2°	149.7°
O27	C25	H25	H25A	119.4°	120.1°
H25	C25	O27	HO27	59.8°	60.1°
H25A	C25	O27	HO27	59.8°	60.0°
C28	C29	C30	H29	180.0°	179.9°
C28	C29	C30	C31	1.0°	0.1°
C28	C29	C30	H30	179.0°	179.9°
H28	C28	C29	C30	178.0°	180.0°
H28	C28	C29	H29	2.0°	0.1°
C29	C30	C31	H30	180.0°	179.9°
C29	C30	C31	H31	179.3°	180.0°
H29	C29	C30	C31	179.0°	180.0°
H29	C29	C30	H30	1.0°	0.1°
H30	C30	C31	H31	0.6°	0.1°

Definition date:	2010-06-29
Last modified:	2012-11-27
Release status:	REL
Processing site:	RCSB
Derived from:	3NNV