5YU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
N3	C11	sing	1.38Å	1.40Å
C3	C2	sing	1.53Å	1.51Å
S1	C5	sing	1.71Å	1.72Å	Aromatic
S1	C7	sing	1.76Å	1.72Å	Aromatic
C2	C5	sing	1.51Å	1.48Å
C2	C4	sing	1.53Å	1.50Å
C11	N4	doub	1.32Å	1.34Å	Aromatic
C11	N2	sing	1.33Å	1.34Å	Aromatic
N4	C8	sing	1.33Å	1.33Å	Aromatic
N2	C10	doub	1.32Å	1.33Å	Aromatic
C5	N1	doub	1.29Å	1.32Å	Aromatic
C8	C7	sing	1.47Å	1.44Å
C8	C9	doub	1.40Å	1.37Å	Aromatic
C7	C6	doub	1.37Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.37Å	Aromatic
N1	C6	sing	1.32Å	1.37Å	Aromatic
C19	C18	doub	1.33Å	1.38Å	Aromatic
C19	S3	sing	1.76Å	1.72Å	Aromatic
C6	C12	sing	1.48Å	1.43Å
F1	C21	sing	1.35Å	1.34Å
C18	C17	sing	1.38Å	1.42Å	Aromatic
S3	C20	sing	1.76Å	1.71Å	Aromatic
C12	C21	doub	1.39Å	1.38Å	Aromatic
C12	C13	sing	1.40Å	1.37Å	Aromatic
C21	C16	sing	1.39Å	1.38Å	Aromatic
C17	C20	doub	1.33Å	1.38Å	Aromatic
C17	S2	sing	1.76Å	1.73Å
C13	C14	doub	1.38Å	1.37Å	Aromatic
C16	N5	sing	1.40Å	1.34Å
C16	C15	doub	1.39Å	1.38Å	Aromatic
N5	S2	sing	1.66Å	1.59Å
O2	S2	doub	1.42Å	1.45Å
S2	O1	doub	1.42Å	1.45Å
C14	C15	sing	1.38Å	1.37Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
N3	H12	sing	0.97Å	1.00Å
N3	H13	sing	0.97Å	1.00Å
C13	H14	sing	1.08Å	1.08Å
C20	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
N5	H20	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	107.7°	109.5°
C1	C2	C5	111.5°	109.5°
C1	C2	C4	109.4°	109.4°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
N3	C11	N4	116.9°	119.1°
N3	C11	N2	118.2°	119.1°
C11	N3	H12	109.5°	120.1°
C11	N3	H13	109.4°	120.0°
C3	C2	C5	108.5°	109.5°
C3	C2	C4	108.3°	109.5°
C2	C3	H4	109.5°	109.5°
C2	C3	H5	109.5°	109.4°
C2	C3	H6	109.5°	109.5°
C5	S1	C7	90.0°	90.5°
S1	C5	C2	119.5°	124.5°
S1	C5	N1	114.9°	110.9°
S1	C7	C8	117.8°	126.2°
S1	C7	C6	109.0°	107.6°
C5	C2	C4	111.4°	109.5°
C2	C5	N1	125.6°	124.5°
C2	C4	H7	109.5°	109.5°
C2	C4	H8	109.5°	109.5°
C2	C4	H9	109.4°	109.4°
N4	C11	N2	124.9°	121.8°
C11	N4	C8	116.4°	120.5°
C11	N2	C10	116.3°	121.0°
N4	C8	C7	114.3°	120.5°
N4	C8	C9	123.6°	118.9°
N2	C10	C9	123.6°	119.3°
N2	C10	H11	118.2°	120.4°
C5	N1	C6	110.1°	117.4°
C7	C8	C9	122.1°	120.5°
C8	C7	C6	133.1°	126.2°
C8	C9	C10	115.2°	118.4°
C8	C9	H10	122.4°	120.8°
C7	C6	N1	115.9°	113.5°
C7	C6	C12	123.2°	123.2°
C10	C9	H10	122.4°	120.7°
C9	C10	H11	118.2°	120.3°
N1	C6	C12	120.9°	123.2°
C18	C19	S3	111.5°	109.6°
C19	C18	C17	112.0°	114.9°
C19	C18	H18	124.0°	122.5°
C18	C19	H19	124.3°	125.2°
C19	S3	C20	92.5°	91.0°
S3	C19	H19	124.3°	125.2°
C6	C12	C21	120.4°	120.1°
C6	C12	C13	119.8°	120.1°
F1	C21	C12	118.3°	120.1°
F1	C21	C16	119.8°	120.2°
C18	C17	C20	113.1°	114.9°
C18	C17	S2	123.9°	122.6°
C17	C18	H18	124.0°	122.5°
S3	C20	C17	111.0°	109.6°
S3	C20	H15	124.5°	125.2°
C21	C12	C13	119.7°	119.8°
C12	C21	C16	121.8°	119.7°
C12	C13	C14	119.3°	120.0°
C12	C13	H14	120.3°	120.0°
C21	C16	N5	121.3°	120.0°
C21	C16	C15	117.4°	120.0°
C20	C17	S2	122.9°	122.5°
C17	C20	H15	124.5°	125.2°
C17	S2	N5	101.1°	107.2°
C17	S2	O2	100.9°	106.4°
C17	S2	O1	98.9°	106.4°
C13	C14	C15	120.2°	120.3°
C14	C13	H14	120.3°	120.0°
C13	C14	H16	119.9°	119.9°
N5	C16	C15	121.3°	120.0°
C16	N5	S2	117.6°	120.0°
C16	N5	H20	107.4°	120.0°
C16	C15	C14	121.5°	120.2°
C16	C15	H17	119.3°	119.9°
N5	S2	O2	117.0°	106.4°
N5	S2	O1	118.1°	106.4°
S2	N5	H20	107.4°	120.0°
O2	S2	O1	115.5°	123.2°
C15	C14	H16	119.9°	119.9°
C14	C15	H17	119.3°	119.9°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.4°
H4	C3	H5	109.5°	109.5°
H4	C3	H6	109.5°	109.5°
H5	C3	H6	109.4°	109.4°
H7	C4	H8	109.5°	109.5°
H7	C4	H9	109.5°	109.5°
H8	C4	H9	109.5°	109.5°
H12	N3	H13	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C5	120.9°	120.0°
C1	C2	C3	C4	118.1°	120.0°
C1	C2	C5	S1	13.7°	120.3°
C1	C2	C5	C4	122.5°	120.0°
C1	C2	C5	N1	166.3°	60.1°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	180.0°	60.0°
C1	C2	C3	H5	60.0°	180.0°
C1	C2	C3	H6	60.0°	60.1°
C1	C2	C4	H7	180.0°	60.0°
C1	C2	C4	H8	60.0°	180.0°
C1	C2	C4	H9	60.0°	60.0°
N3	C11	N4	N2	179.7°	179.5°
N3	C11	N4	C8	179.7°	180.0°
N3	C11	N2	C10	179.9°	179.8°
C11	N3	H12	H13	120.0°	179.9°
C3	C2	C5	S1	104.8°	119.7°
C3	C2	C5	C4	119.1°	120.0°
C3	C2	C5	N1	75.3°	60.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	H2	60.0°	59.9°
C3	C2	C1	H3	60.0°	60.0°
C2	C3	H4	H5	120.0°	120.0°
C2	C3	H4	H6	120.0°	120.1°
C2	C3	H5	H6	120.0°	120.0°
C3	C2	C4	H7	63.0°	180.0°
C3	C2	C4	H8	57.1°	60.0°
C3	C2	C4	H9	177.0°	60.0°
S1	C5	C2	N1	180.0°	179.6°
S1	C5	C2	C4	136.2°	0.4°
C5	S1	C7	C8	176.8°	179.8°
C5	S1	C7	C6	1.7°	0.2°
S1	C5	N1	C6	1.7°	0.3°
C7	S1	C5	C2	178.0°	180.0°
S1	C7	C8	N4	23.0°	174.5°
C7	S1	C5	N1	2.0°	0.3°
S1	C7	C8	C6	178.0°	179.9°
S1	C7	C8	C9	155.4°	5.8°
S1	C7	C6	N1	1.1°	0.1°
S1	C7	C6	C12	179.7°	179.9°
C2	C5	N1	C6	178.3°	180.0°
C5	C2	C1	H1	61.0°	60.0°
C5	C2	C1	H2	179.0°	180.0°
C5	C2	C1	H3	59.0°	60.0°
C5	C2	C3	H4	59.1°	180.0°
C5	C2	C3	H5	60.9°	60.0°
C5	C2	C3	H6	179.2°	59.9°
C5	C2	C4	H7	56.3°	60.0°
C5	C2	C4	H8	176.3°	60.0°
C5	C2	C4	H9	63.7°	180.0°
C4	C2	C5	N1	43.8°	180.0°
C4	C2	C1	H1	62.6°	60.0°
C4	C2	C1	H2	57.4°	60.1°
C4	C2	C1	H3	177.4°	180.0°
C4	C2	C3	H4	61.9°	60.0°
C4	C2	C3	H5	178.1°	60.0°
C4	C2	C3	H6	58.2°	179.9°
C2	C4	H7	H8	120.0°	120.0°
C2	C4	H7	H9	120.0°	120.0°
C2	C4	H8	H9	120.0°	120.0°
N4	C11	N2	C10	0.2°	0.2°
C11	N4	C8	C7	179.1°	179.8°
C11	N4	C8	C9	0.8°	0.5°
N4	C11	N3	H12	0.0°	5.0°
N4	C11	N3	H13	120.0°	174.9°
N2	C11	N4	C8	0.6°	0.5°
C11	N2	C10	C9	0.0°	0.0°
C11	N2	C10	H11	180.0°	180.0°
N2	C11	N3	H12	179.8°	175.5°
N2	C11	N3	H13	59.7°	4.6°
N4	C8	C7	C9	178.3°	179.7°
N4	C8	C7	C6	159.0°	5.4°
N4	C8	C9	C10	0.6°	0.2°
N4	C8	C9	H10	179.4°	179.8°
N2	C10	C9	C8	0.2°	0.0°
N2	C10	C9	H11	180.0°	179.9°
N2	C10	C9	H10	179.8°	179.9°
C5	N1	C6	C7	0.3°	0.1°
C5	N1	C6	C12	178.2°	179.8°
C7	C8	C9	C10	178.8°	179.9°
C8	C7	C6	N1	177.1°	180.0°
C8	C7	C6	C12	1.5°	0.0°
C7	C8	C9	H10	1.2°	0.1°
C9	C8	C7	C6	22.7°	174.3°
C8	C9	C10	H10	180.0°	180.0°
C8	C9	C10	H11	179.8°	180.0°
C7	C6	N1	C12	178.6°	180.0°
C7	C6	C12	C21	110.1°	125.6°
C7	C6	C12	C13	70.4°	54.7°
N1	C6	C12	C21	68.4°	54.4°
N1	C6	C12	C13	111.1°	125.3°
C18	C19	S3	H19	180.0°	179.9°
C19	C18	C17	H18	180.0°	179.9°
C18	C19	S3	C20	0.6°	0.3°
C19	C18	C17	C20	0.1°	0.1°
C19	C18	C17	S2	178.8°	180.0°
S3	C19	C18	C17	0.5°	0.2°
C19	S3	C20	C17	0.5°	0.3°
C19	S3	C20	H15	179.5°	180.0°
S3	C19	C18	H18	179.5°	179.7°
C6	C12	C21	F1	0.1°	0.0°
C6	C12	C21	C13	179.5°	179.7°
C6	C12	C21	C16	179.8°	180.0°
C6	C12	C13	C14	179.7°	180.0°
C6	C12	C13	H14	0.3°	0.1°
F1	C21	C12	C16	179.9°	180.0°
F1	C21	C12	C13	179.6°	179.7°
F1	C21	C16	N5	0.3°	0.0°
F1	C21	C16	C15	179.5°	180.0°
C18	C17	C20	S3	0.3°	0.3°
C18	C17	C20	S2	178.9°	179.9°
C18	C17	S2	N5	73.4°	90.0°
C18	C17	S2	O2	47.2°	156.4°
C18	C17	S2	O1	165.5°	23.5°
C18	C17	C20	H15	179.6°	180.0°
C17	C18	C19	H19	179.5°	180.0°
S3	C20	C17	H15	180.0°	179.6°
S3	C20	C17	S2	179.3°	179.8°
C20	S3	C19	H19	179.4°	179.8°
C21	C12	C13	C14	0.2°	0.3°
C12	C21	C16	N5	179.8°	180.0°
C12	C21	C16	C15	0.4°	0.0°
C21	C12	C13	H14	179.8°	179.7°
C13	C12	C21	C16	0.3°	0.3°
C12	C13	C14	H14	180.0°	180.0°
C12	C13	C14	C15	0.2°	0.0°
C12	C13	C14	H16	179.8°	179.9°
C21	C16	N5	C15	179.8°	180.0°
C21	C16	N5	S2	135.8°	144.5°
C21	C16	C15	C14	0.4°	0.3°
C21	C16	C15	H17	179.6°	180.0°
C21	C16	N5	H20	14.6°	35.5°
C20	C17	S2	N5	105.4°	90.1°
C20	C17	S2	O2	134.0°	23.5°
C20	C17	S2	O1	15.7°	156.4°
C20	C17	C18	H18	179.9°	180.0°
C17	S2	N5	C16	51.3°	60.9°
C17	S2	N5	O2	108.4°	113.6°
C17	S2	N5	O1	106.5°	113.5°
C17	S2	O2	O1	105.5°	123.0°
S2	C17	C20	H15	0.7°	0.2°
S2	C17	C18	H18	1.2°	0.1°
C17	S2	N5	H20	69.8°	119.1°
C13	C14	C15	C16	0.3°	0.3°
C13	C14	C15	H16	180.0°	179.9°
C13	C14	C15	H17	179.7°	180.0°
C16	N5	S2	H20	121.1°	180.0°
C16	N5	S2	O2	159.8°	174.4°
C16	N5	S2	O1	55.2°	52.6°
N5	C16	C15	C14	179.8°	179.7°
N5	C16	C15	H17	0.2°	0.1°
C15	C16	N5	S2	44.4°	35.6°
C16	C15	C14	H17	180.0°	179.6°
C16	C15	C14	H16	179.7°	179.8°
C15	C16	N5	H20	165.6°	144.5°
N5	S2	O2	O1	146.0°	122.9°
O2	S2	N5	H20	38.6°	5.5°
O1	S2	N5	H20	176.3°	127.4°
C15	C14	C13	H14	179.8°	179.9°
H1	C1	H2	H3	120.0°	120.0°
H4	C3	H5	H6	120.0°	120.0°
H7	C4	H8	H9	120.0°	120.0°
H10	C9	C10	H11	0.2°	0.0°
H14	C13	C14	H16	0.2°	0.0°
H16	C14	C15	H17	0.3°	0.1°
H18	C18	C19	H19	0.5°	0.1°

Release date:	2021-08-25
Definition date:	2021-07-27
Last modified:	2021-08-20
Release status:	REL
Processing site:	RCSB
Derived from:	7RIU