4BU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	O9	doub	1.21Å	1.26Å
C7	C8	sing	1.51Å	1.49Å
C8	N10	sing	1.35Å	1.37Å
C7	C6	sing	1.53Å	1.57Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C4	C6	sing	1.53Å	1.57Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
N5	C4	sing	1.47Å	1.47Å
C4	C2	sing	1.51Å	1.47Å
C4	H4	sing	1.09Å	1.10Å
N5	HN5	sing	1.01Å	1.00Å
N5	HN5A	sing	1.01Å	1.00Å
O3	C2	doub	1.21Å	1.24Å
C2	O1	sing	1.34Å	1.25Å
O1	HO1	sing	0.97Å	0.95Å
N10	C12	sing	1.40Å	1.37Å
N10	HN10	sing	0.97Å	1.00Å
C12	C17	doub	1.39Å	1.42Å	Aromatic
C12	C13	sing	1.39Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	C14	sing	1.39Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C16	C15	doub	1.39Å	1.41Å	Aromatic
C15	O18	sing	1.36Å	1.36Å
C17	C16	sing	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
O18	C19	sing	1.43Å	1.44Å
C19	C20	sing	1.53Å	1.56Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C20	C23	sing	1.51Å	1.50Å
C20	O21	sing	1.43Å	1.43Å
C20	H20	sing	1.09Å	1.10Å
O21	HO21	sing	0.97Å	0.95Å
C24	C23	doub	1.38Å	1.42Å	Aromatic
C23	C28	sing	1.38Å	1.43Å	Aromatic
C24	C25	sing	1.38Å	1.41Å	Aromatic
C24	H24	sing	1.08Å	1.08Å
C25	C26	doub	1.38Å	1.41Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C26	C27	sing	1.38Å	1.41Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
C28	C27	doub	1.38Å	1.41Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O9	C8	C7	121.8°	120.0°
O9	C8	N10	120.2°	120.0°
C7	C8	N10	118.1°	120.0°
C8	C7	C6	102.6°	109.5°
C8	C7	H7	111.8°	109.5°
C8	C7	H7A	113.3°	109.5°
C8	N10	C12	127.1°	120.0°
C8	N10	HN10	116.4°	119.9°
C6	C7	H7	111.8°	109.4°
C6	C7	H7A	113.3°	109.5°
C7	C6	C4	123.2°	109.5°
C7	C6	H6	105.1°	109.4°
C7	C6	H6A	102.0°	109.5°
H7	C7	H7A	104.3°	109.5°
C4	C6	H6	105.2°	109.5°
C4	C6	H6A	101.9°	109.5°
C6	C4	N5	112.2°	109.5°
C6	C4	C2	115.0°	109.5°
C6	C4	H4	102.3°	109.5°
H6	C6	H6A	121.0°	109.5°
N5	C4	C2	105.3°	109.5°
N5	C4	H4	112.6°	109.4°
C4	N5	HN5	109.5°	111.0°
C4	N5	HN5A	109.5°	111.0°
C2	C4	H4	109.6°	109.5°
C4	C2	O3	123.5°	120.0°
C4	C2	O1	119.6°	120.0°
HN5	N5	HN5A	109.5°	111.1°
O3	C2	O1	116.9°	120.0°
C2	O1	HO1	109.5°	117.0°
C12	N10	HN10	116.4°	120.0°
N10	C12	C17	123.3°	120.0°
N10	C12	C13	118.5°	120.0°
C17	C12	C13	118.2°	119.9°
C12	C17	C16	121.5°	120.0°
C12	C17	H17	119.3°	120.0°
C12	C13	C14	120.1°	120.0°
C12	C13	H13	119.9°	120.0°
C14	C13	H13	119.9°	120.0°
C13	C14	C15	120.9°	120.0°
C13	C14	H14	119.5°	120.0°
C15	C14	H14	119.5°	120.0°
C14	C15	C16	119.1°	120.0°
C14	C15	O18	117.7°	120.0°
C16	C15	O18	123.2°	120.0°
C15	C16	C17	120.1°	120.0°
C15	C16	H16	119.9°	120.0°
C15	O18	C19	132.8°	117.0°
C17	C16	H16	119.9°	120.0°
C16	C17	H17	119.3°	119.9°
O18	C19	C20	100.4°	109.5°
O18	C19	H19	112.6°	109.5°
O18	C19	H19A	114.5°	109.5°
C20	C19	H19	112.6°	109.4°
C20	C19	H19A	114.5°	109.5°
C19	C20	C23	118.2°	109.5°
C19	C20	O21	105.5°	109.5°
C19	C20	H20	107.7°	109.4°
H19	C19	H19A	102.7°	109.5°
C23	C20	O21	113.0°	109.5°
C23	C20	H20	99.2°	109.4°
C20	C23	C24	123.9°	120.0°
C20	C23	C28	118.2°	120.0°
O21	C20	H20	113.5°	109.5°
C20	O21	HO21	109.5°	114.0°
C24	C23	C28	118.0°	120.0°
C23	C24	C25	121.1°	120.0°
C23	C24	H24	119.4°	120.0°
C23	C28	C27	121.1°	120.0°
C23	C28	H28	119.4°	120.0°
C25	C24	H24	119.5°	120.0°
C24	C25	C26	119.6°	120.0°
C24	C25	H25	120.2°	120.0°
C26	C25	H25	120.2°	119.9°
C25	C26	C27	120.5°	120.0°
C25	C26	H26	119.7°	120.0°
C27	C26	H26	119.8°	120.0°
C26	C27	C28	119.6°	120.0°
C26	C27	H27	120.2°	120.0°
C28	C27	H27	120.2°	120.0°
C27	C28	H28	119.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O9	C8	C7	N10	179.4°	179.7°
O9	C8	C7	C6	11.0°	0.0°
O9	C8	C7	H7	108.9°	120.0°
O9	C8	C7	H7A	133.5°	120.0°
O9	C8	N10	C12	19.1°	4.6°
O9	C8	N10	HN10	160.9°	175.4°
C8	C7	C6	H7	120.0°	120.0°
C8	C7	C6	H7A	122.5°	120.0°
C8	C7	H7	H7A	122.8°	120.0°
C8	C7	C6	C4	86.1°	180.0°
C8	C7	C6	H6	153.9°	60.0°
C8	C7	C6	H6A	26.9°	60.0°
C7	C8	N10	C12	161.5°	175.1°
C7	C8	N10	HN10	18.5°	4.9°
N10	C8	C7	C6	169.6°	179.7°
N10	C8	C7	H7	70.5°	59.7°
N10	C8	C7	H7A	47.1°	60.3°
C8	N10	C12	HN10	180.0°	180.0°
C8	N10	C12	C17	41.1°	35.1°
C8	N10	C12	C13	138.7°	144.6°
C6	C7	H7	H7A	122.8°	120.0°
C7	C6	C4	H6	120.0°	120.0°
C7	C6	C4	H6A	113.0°	120.0°
C7	C6	H6	H6A	114.4°	120.0°
C7	C6	C4	N5	54.6°	65.0°
C7	C6	C4	C2	175.0°	175.0°
C7	C6	C4	H4	66.3°	54.9°
H7	C7	C6	C4	33.9°	60.0°
H7	C7	C6	H6	86.1°	180.0°
H7	C7	C6	H6A	146.8°	60.0°
H7A	C7	C6	C4	151.4°	60.0°
H7A	C7	C6	H6	31.4°	60.0°
H7A	C7	C6	H6A	95.6°	180.0°
C4	C6	H6	H6A	114.3°	120.0°
C6	C4	N5	C2	125.9°	120.1°
C6	C4	N5	H4	114.8°	120.0°
C6	C4	C2	H4	114.6°	120.0°
C6	C4	N5	HN5	131.0°	60.1°
C6	C4	N5	HN5A	109.0°	63.9°
C6	C4	C2	O3	92.5°	100.0°
C6	C4	C2	O1	88.2°	80.0°
H6	C6	C4	N5	174.6°	175.0°
H6	C6	C4	C2	65.0°	55.0°
H6	C6	C4	H4	53.7°	65.0°
H6A	C6	C4	N5	58.4°	55.0°
H6A	C6	C4	C2	62.0°	65.0°
H6A	C6	C4	H4	179.3°	175.0°
N5	C4	C2	H4	121.3°	119.9°
C4	N5	HN5	HN5A	120.0°	124.0°
N5	C4	C2	O3	143.5°	20.1°
N5	C4	C2	O1	35.9°	160.0°
C2	C4	N5	HN5	103.1°	60.0°
C2	C4	N5	HN5A	16.9°	176.0°
C4	C2	O3	O1	179.4°	179.9°
C4	C2	O1	HO1	179.4°	180.0°
H4	C4	N5	HN5	16.2°	180.0°
H4	C4	N5	HN5A	136.2°	56.0°
H4	C4	C2	O3	22.1°	140.0°
H4	C4	C2	O1	157.2°	40.1°
O3	C2	O1	HO1	0.0°	0.0°
N10	C12	C17	C13	179.8°	179.7°
N10	C12	C13	C14	179.7°	180.0°
N10	C12	C13	H13	0.3°	0.1°
N10	C12	C17	C16	179.4°	179.8°
N10	C12	C17	H17	0.6°	0.0°
HN10	N10	C12	C17	138.9°	144.9°
HN10	N10	C12	C13	41.3°	35.4°
C17	C12	C13	C14	0.1°	0.3°
C17	C12	C13	H13	179.9°	179.8°
C12	C17	C16	C15	0.1°	0.5°
C12	C17	C16	H17	180.0°	179.8°
C12	C17	C16	H16	179.9°	179.7°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	0.4°	0.1°
C12	C13	C14	H14	179.6°	180.0°
C13	C12	C17	C16	0.4°	0.5°
C13	C12	C17	H17	179.6°	179.7°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.6°	0.0°
C13	C14	C15	O18	179.3°	180.0°
H13	C13	C14	C15	179.6°	180.0°
H13	C13	C14	H14	0.4°	0.1°
C14	C15	C16	O18	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.2°
C14	C15	C16	H16	179.6°	180.0°
C14	C15	O18	C19	168.1°	180.0°
H14	C14	C15	C16	179.4°	180.0°
H14	C14	C15	O18	0.7°	0.0°
C15	C16	C17	H16	180.0°	179.8°
C15	C16	C17	H17	179.9°	179.7°
C16	C15	O18	C19	11.8°	0.0°
O18	C15	C16	C17	179.6°	179.8°
O18	C15	C16	H16	0.4°	0.0°
C15	O18	C19	C20	95.7°	180.0°
C15	O18	C19	H19	144.3°	60.0°
C15	O18	C19	H19A	27.5°	60.0°
H16	C16	C17	H17	0.1°	0.1°
O18	C19	C20	H19	120.0°	120.0°
O18	C19	C20	H19A	123.1°	120.0°
O18	C19	H19	H19A	123.6°	120.1°
O18	C19	C20	C23	168.1°	175.0°
O18	C19	C20	O21	64.5°	65.0°
O18	C19	C20	H20	57.0°	55.0°
C20	C19	H19	H19A	123.7°	119.9°
C19	C20	C23	O21	123.7°	120.0°
C19	C20	C23	H20	115.8°	120.0°
C19	C20	O21	H20	117.6°	120.0°
C19	C20	O21	HO21	176.5°	60.0°
C19	C20	C23	C24	2.8°	79.8°
C19	C20	C23	C28	178.2°	100.0°
H19	C19	C20	C23	71.9°	65.0°
H19	C19	C20	O21	55.5°	55.1°
H19	C19	C20	H20	177.0°	175.0°
H19A	C19	C20	C23	45.0°	55.0°
H19A	C19	C20	O21	172.4°	175.0°
H19A	C19	C20	H20	66.1°	65.0°
C23	C20	O21	H20	111.9°	120.0°
C23	C20	O21	HO21	53.0°	60.0°
C20	C23	C24	C28	179.0°	179.8°
C20	C23	C24	C25	178.6°	180.0°
C20	C23	C24	H24	1.4°	0.0°
C20	C23	C28	C27	179.1°	179.8°
C20	C23	C28	H28	0.9°	0.1°
O21	C20	C23	C24	126.5°	40.3°
O21	C20	C23	C28	54.5°	140.0°
H20	C20	O21	HO21	58.9°	180.0°
H20	C20	C23	C24	113.0°	160.3°
H20	C20	C23	C28	66.0°	20.0°
C23	C24	C25	H24	180.0°	180.0°
C23	C24	C25	C26	0.3°	0.0°
C23	C24	C25	H25	179.7°	179.9°
C24	C23	C28	C27	0.0°	0.5°
C24	C23	C28	H28	180.0°	179.7°
C28	C23	C24	C25	0.4°	0.2°
C28	C23	C24	H24	179.6°	179.8°
C23	C28	C27	C26	0.6°	0.4°
C23	C28	C27	H28	180.0°	179.9°
C23	C28	C27	H27	179.4°	179.8°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	C27	0.3°	0.1°
C24	C25	C26	H26	179.7°	180.0°
H24	C24	C25	C26	179.7°	180.0°
H24	C24	C25	H25	0.3°	0.1°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	C28	0.8°	0.2°
C25	C26	C27	H27	179.2°	180.0°
H25	C25	C26	C27	179.7°	180.0°
H25	C25	C26	H26	0.3°	0.1°
C26	C27	C28	H27	180.0°	179.8°
C26	C27	C28	H28	179.4°	179.7°
H26	C26	C27	C28	179.2°	179.8°
H26	C26	C27	H27	0.8°	0.0°
H27	C27	C28	H28	0.6°	0.1°

Definition date:	2008-03-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3CHS