ATU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.33Å	1.36Å
N1	C6	sing	1.38Å	1.35Å
N1	HN1	sing	0.97Å	1.02Å
C2	C3	sing	1.51Å	1.52Å
C2	O4	doub	1.21Å	1.23Å
C3	C12	sing	1.51Å	1.53Å
C3	HC31	sing	1.09Å	1.11Å
C3	HC32	sing	1.09Å	1.12Å
C5	C6	doub	1.39Å	1.46Å	Aromatic
C5	C10	sing	1.40Å	1.44Å	Aromatic
C5	C13	sing	1.48Å	1.40Å	Aromatic
C6	C7	sing	1.40Å	1.44Å	Aromatic
C7	C8	doub	1.38Å	1.43Å	Aromatic
C7	HC7	sing	1.08Å	1.10Å
C8	C9	sing	1.38Å	1.45Å	Aromatic
C8	HC8	sing	1.08Å	1.10Å
C9	C10	doub	1.38Å	1.43Å	Aromatic
C9	HC9	sing	1.08Å	1.10Å
C10	H10	sing	1.08Å	1.10Å
N11	C13	sing	1.38Å	1.40Å	Aromatic
N11	C15	sing	1.37Å	1.42Å	Aromatic
N11	H11	sing	0.97Å	1.02Å
C12	C13	doub	1.36Å	1.46Å	Aromatic
C12	C14	sing	1.45Å	1.48Å	Aromatic
C14	C15	doub	1.42Å	1.52Å	Aromatic
C14	C19	sing	1.40Å	1.43Å	Aromatic
C15	C16	sing	1.39Å	1.43Å	Aromatic
C16	C17	doub	1.38Å	1.43Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C18	sing	1.39Å	1.44Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	doub	1.37Å	1.44Å	Aromatic
C18	N20	sing	1.48Å	1.50Å
C19	H19	sing	1.08Å	1.10Å
N20	O21	doub	1.22Å	1.22Å
N20	O22	sing	1.22Å	1.21Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	137.5°	128.8°
C2	N1	HN1	111.9°	115.6°
N1	C2	C3	120.7°	121.8°
N1	C2	O4	120.9°	119.1°
C6	N1	HN1	110.5°	115.6°
N1	C6	C5	125.2°	123.7°
N1	C6	C7	114.3°	117.5°
C3	C2	O4	118.3°	119.1°
C2	C3	C12	116.7°	107.6°
C2	C3	HC31	109.6°	109.8°
C2	C3	HC32	109.6°	109.8°
C12	C3	HC31	109.6°	109.8°
C12	C3	HC32	109.6°	109.9°
C3	C12	C13	124.0°	124.8°
C3	C12	C14	122.1°	127.9°
HC31	C3	HC32	100.5°	109.9°
C6	C5	C10	119.6°	119.8°
C6	C5	C13	123.4°	122.2°
C5	C6	C7	118.6°	118.9°
C10	C5	C13	117.0°	117.9°
C5	C10	C9	121.1°	120.4°
C5	C10	H10	119.9°	119.8°
C5	C13	N11	129.2°	125.6°
C5	C13	C12	128.9°	124.9°
C6	C7	C8	121.5°	120.7°
C6	C7	HC7	119.5°	119.6°
C8	C7	HC7	119.0°	119.6°
C7	C8	C9	119.8°	120.3°
C7	C8	HC8	119.8°	119.9°
C9	C8	HC8	120.5°	119.8°
C8	C9	C10	119.4°	119.9°
C8	C9	HC9	120.7°	120.1°
C10	C9	HC9	119.8°	120.1°
C9	C10	H10	119.1°	119.8°
C13	N11	C15	117.7°	109.6°
C13	N11	H11	120.5°	125.2°
N11	C13	C12	101.7°	109.5°
C15	N11	H11	121.8°	125.2°
N11	C15	C14	104.0°	107.5°
N11	C15	C16	137.0°	131.9°
C13	C12	C14	112.5°	107.3°
C12	C14	C15	103.8°	106.2°
C12	C14	C19	137.2°	132.6°
C15	C14	C19	118.9°	121.3°
C14	C15	C16	119.0°	120.6°
C14	C19	C18	120.8°	116.8°
C14	C19	H19	119.0°	121.6°
C15	C16	C17	120.0°	116.9°
C15	C16	H16	120.1°	121.5°
C17	C16	H16	119.8°	121.6°
C16	C17	C18	121.4°	122.3°
C16	C17	H17	118.8°	118.9°
C18	C17	H17	119.8°	118.8°
C17	C18	C19	119.8°	122.1°
C17	C18	N20	120.4°	119.0°
C19	C18	N20	119.8°	118.9°
C18	C19	H19	120.3°	121.6°
C18	N20	O21	121.9°	120.0°
C18	N20	O22	120.8°	120.0°
O21	N20	O22	117.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	HN1	180.0°	179.9°
N1	C2	C3	O4	178.9°	180.0°
N1	C2	C3	C12	52.3°	60.9°
N1	C2	C3	HC31	73.0°	58.6°
N1	C2	C3	HC32	177.6°	179.5°
C2	N1	C6	C5	1.3°	42.7°
C2	N1	C6	C7	163.0°	138.2°
C6	N1	C2	C3	24.1°	0.5°
C6	N1	C2	O4	154.7°	179.5°
N1	C6	C5	C7	163.6°	179.1°
N1	C6	C5	C10	163.6°	176.8°
N1	C6	C5	C13	15.5°	5.1°
N1	C6	C7	C8	165.4°	177.3°
N1	C6	C7	HC7	14.6°	2.6°
HN1	N1	C2	C3	155.9°	179.4°
HN1	N1	C2	O4	25.3°	0.5°
HN1	N1	C6	C5	178.7°	137.3°
HN1	N1	C6	C7	17.0°	41.9°
C2	C3	C12	HC31	125.3°	119.5°
C2	C3	C12	HC32	125.3°	119.5°
C2	C3	HC31	HC32	115.4°	120.9°
C2	C3	C12	C13	37.4°	58.0°
C2	C3	C12	C14	128.4°	121.7°
O4	C2	C3	C12	126.6°	119.1°
O4	C2	C3	HC31	108.1°	121.4°
O4	C2	C3	HC32	1.3°	0.5°
C12	C3	HC31	HC32	115.4°	121.0°
C3	C12	C13	C5	12.8°	2.6°
C3	C12	C13	N11	171.6°	178.5°
C3	C12	C13	C14	167.0°	179.7°
C3	C12	C14	C15	170.4°	178.9°
C3	C12	C14	C19	9.7°	1.2°
HC31	C3	C12	C13	87.8°	61.5°
HC31	C3	C12	C14	106.4°	118.9°
HC32	C3	C12	C13	162.7°	177.5°
HC32	C3	C12	C14	3.1°	2.1°
C6	C5	C10	C13	179.2°	178.2°
C5	C6	C7	C8	0.0°	1.8°
C5	C6	C7	HC7	180.0°	178.2°
C6	C5	C10	C9	0.0°	1.1°
C6	C5	C10	H10	179.9°	178.9°
C6	C5	C13	N11	147.2°	145.3°
C6	C5	C13	C12	38.4°	36.0°
C10	C5	C6	C7	0.0°	2.3°
C5	C10	C9	C8	0.1°	0.6°
C5	C10	C9	H10	180.0°	180.0°
C5	C10	C9	HC9	179.9°	179.4°
C10	C5	C13	N11	33.6°	36.5°
C10	C5	C13	C12	140.8°	142.2°
C13	C5	C6	C7	179.1°	175.8°
C13	C5	C10	C9	179.1°	177.1°
C13	C5	C10	H10	0.9°	2.9°
C5	C13	N11	C12	175.6°	178.9°
C5	C13	N11	C15	179.7°	177.8°
C5	C13	N11	H11	0.3°	2.2°
C5	C13	C12	C14	179.8°	177.7°
C6	C7	C8	HC7	180.0°	179.9°
C6	C7	C8	C9	0.0°	0.1°
C6	C7	C8	HC8	180.0°	179.9°
C7	C8	C9	HC8	180.0°	180.0°
C7	C8	C9	C10	0.1°	1.1°
C7	C8	C9	HC9	179.9°	178.9°
HC7	C7	C8	C9	179.9°	179.9°
HC7	C7	C8	HC8	0.1°	0.0°
C8	C9	C10	HC9	180.0°	180.0°
C8	C9	C10	H10	179.9°	179.4°
HC8	C8	C9	C10	179.9°	178.8°
HC8	C8	C9	HC9	0.1°	1.2°
HC9	C9	C10	H10	0.1°	0.6°
C13	N11	C15	H11	180.0°	180.0°
N11	C13	C12	C14	4.6°	1.2°
C13	N11	C15	C14	3.0°	0.6°
C13	N11	C15	C16	176.7°	179.5°
C15	N11	C13	C12	4.7°	1.1°
N11	C15	C14	C12	0.2°	0.2°
N11	C15	C14	C16	179.8°	180.0°
N11	C15	C14	C19	179.8°	179.8°
N11	C15	C16	C17	179.7°	179.9°
N11	C15	C16	H16	0.3°	0.0°
H11	N11	C13	C12	175.3°	178.9°
H11	N11	C15	C14	177.0°	179.5°
H11	N11	C15	C16	3.3°	0.5°
C13	C12	C14	C15	3.1°	0.8°
C13	C12	C14	C19	177.0°	179.1°
C12	C14	C15	C19	179.9°	179.9°
C12	C14	C15	C16	180.0°	179.8°
C12	C14	C19	C18	179.9°	179.7°
C12	C14	C19	H19	0.0°	0.2°
C14	C15	C16	C17	0.0°	0.1°
C14	C15	C16	H16	180.0°	180.0°
C15	C14	C19	C18	0.1°	0.5°
C15	C14	C19	H19	179.9°	179.7°
C19	C14	C15	C16	0.1°	0.3°
C14	C19	C18	C17	0.2°	0.5°
C14	C19	C18	H19	180.0°	179.8°
C14	C19	C18	N20	179.8°	179.9°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.1°	0.1°
C15	C16	C17	H17	180.0°	180.0°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	0.1°	0.4°
C16	C17	C18	N20	179.9°	180.0°
H16	C16	C17	C18	180.0°	180.0°
H16	C16	C17	H17	0.0°	0.1°
C17	C18	C19	N20	180.0°	179.6°
C17	C18	C19	H19	179.8°	179.7°
C17	C18	N20	O21	0.0°	179.8°
C17	C18	N20	O22	179.9°	0.0°
H17	C17	C18	C19	179.9°	179.8°
H17	C17	C18	N20	0.1°	0.1°
C19	C18	N20	O21	180.0°	0.6°
C19	C18	N20	O22	0.1°	179.7°
N20	C18	C19	H19	0.2°	0.0°
C18	N20	O21	O22	179.9°	179.7°

Definition date:	2003-08-05
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1Q3W