5Y5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	sing	1.51Å	1.50Å
N5	C9	doub	1.32Å	1.35Å	Aromatic
N5	C11	sing	1.34Å	1.35Å	Aromatic
C9	C8	sing	1.39Å	1.40Å	Aromatic
C11	N4	doub	1.33Å	1.35Å	Aromatic
C11	N2	sing	1.37Å	1.33Å	Aromatic
N4	C12	sing	1.33Å	1.35Å	Aromatic
C8	C7	doub	1.38Å	1.40Å	Aromatic
F2	C13	sing	1.40Å	1.32Å
N2	C7	sing	1.37Å	1.33Å	Aromatic
N2	N3	sing	1.40Å	1.39Å	Aromatic
C7	N1	sing	1.38Å	1.36Å
C12	C13	sing	1.51Å	1.50Å
C12	N3	doub	1.31Å	1.35Å	Aromatic
C13	C14	sing	1.53Å	1.52Å
C13	F1	sing	1.40Å	1.32Å
N1	C2	sing	1.47Å	1.45Å
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.52Å
C1	C6	sing	1.53Å	1.52Å
C3	C4	sing	1.51Å	1.51Å
C6	C5	sing	1.51Å	1.51Å
C4	C5	doub	1.38Å	1.49Å	Aromatic
C4	C18	sing	1.39Å	1.39Å	Aromatic
C5	C15	sing	1.39Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C17	BR1	sing	1.89Å	1.89Å
C2	H2	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C3	H31	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C10	H103	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H142	sing	1.09Å	1.10Å
C14	H143	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
N1	HN1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C9	N5	119.3°	119.7°
C10	C9	C8	120.4°	119.8°
C9	C10	H103	109.5°	109.4°
C9	C10	H101	109.5°	109.5°
C9	C10	H102	109.5°	109.4°
C9	N5	C11	117.0°	121.2°
N5	C9	C8	120.3°	120.5°
N5	C11	N4	127.9°	132.4°
N5	C11	N2	124.3°	120.4°
C9	C8	C7	120.0°	119.0°
C9	C8	H8	120.0°	120.6°
N4	C11	N2	107.8°	107.2°
C11	N4	C12	103.7°	109.8°
C11	N2	C7	121.1°	120.2°
C11	N2	N3	113.6°	106.5°
N4	C12	C13	120.9°	125.2°
N4	C12	N3	116.5°	109.6°
C8	C7	N2	117.4°	118.7°
C8	C7	N1	124.0°	120.7°
C7	C8	H8	120.1°	120.4°
F2	C13	C12	108.5°	109.5°
F2	C13	C14	109.4°	109.4°
F2	C13	F1	109.9°	109.4°
C7	N2	N3	125.2°	133.3°
N2	C7	N1	118.6°	120.7°
N2	N3	C12	98.4°	107.0°
C7	N1	C2	124.9°	120.0°
C7	N1	HN1	105.5°	120.0°
C13	C12	N3	122.6°	125.2°
C12	C13	C14	108.6°	109.5°
C12	C13	F1	111.0°	109.5°
C14	C13	F1	109.3°	109.5°
C13	C14	H142	109.5°	109.5°
C13	C14	H143	109.5°	109.5°
C13	C14	H141	109.5°	109.5°
N1	C2	C1	108.1°	109.7°
N1	C2	C3	108.6°	109.7°
N1	C2	H2	110.5°	109.7°
C2	N1	HN1	105.5°	120.0°
C1	C2	C3	110.5°	108.4°
C2	C1	C6	111.6°	108.4°
C1	C2	H2	109.6°	109.7°
C2	C1	H11	108.9°	109.7°
C2	C1	H12	109.0°	109.6°
C2	C3	C4	111.5°	110.6°
C3	C2	H2	109.5°	109.7°
C2	C3	H32	108.9°	109.3°
C2	C3	H31	109.0°	109.3°
C1	C6	C5	110.5°	110.6°
C1	C6	H61	109.2°	109.2°
C1	C6	H62	109.2°	109.2°
C6	C1	H11	109.0°	109.7°
C6	C1	H12	108.9°	109.7°
C3	C4	C5	121.5°	122.6°
C3	C4	C18	119.4°	117.7°
C4	C3	H32	109.0°	109.2°
C4	C3	H31	108.9°	109.3°
C6	C5	C4	121.3°	122.5°
C6	C5	C15	120.1°	117.8°
C5	C6	H61	109.2°	109.3°
C5	C6	H62	109.2°	109.3°
C5	C4	C18	119.1°	119.7°
C4	C5	C15	118.6°	119.7°
C4	C18	C17	119.9°	120.5°
C4	C18	H18	120.0°	119.7°
C5	C15	C16	120.3°	120.5°
C5	C15	H15	119.9°	119.7°
C18	C17	C16	121.1°	119.8°
C18	C17	BR1	120.1°	120.1°
C17	C18	H18	120.1°	119.7°
C15	C16	C17	121.0°	119.8°
C15	C16	H16	119.5°	120.1°
C16	C15	H15	119.8°	119.7°
C16	C17	BR1	118.8°	120.1°
C17	C16	H16	119.5°	120.1°
H32	C3	H31	109.5°	109.2°
H61	C6	H62	109.5°	109.2°
H103	C10	H101	109.5°	109.5°
H103	C10	H102	109.5°	109.4°
H101	C10	H102	109.5°	109.5°
H142	C14	H143	109.5°	109.5°
H142	C14	H141	109.4°	109.4°
H143	C14	H141	109.5°	109.5°
H11	C1	H12	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C9	N5	C8	179.8°	179.9°
C10	C9	N5	C11	179.8°	179.7°
C10	C9	C8	C7	179.7°	180.0°
C10	C9	C8	H8	0.3°	0.1°
C9	C10	H103	H101	120.0°	120.0°
C9	C10	H103	H102	120.0°	119.9°
C9	C10	H101	H102	120.0°	120.0°
C9	N5	C11	N4	179.9°	179.7°
C9	N5	C11	N2	0.0°	0.3°
N5	C9	C8	C7	0.1°	0.0°
N5	C9	C8	H8	179.9°	180.0°
N5	C9	C10	H103	0.0°	90.0°
N5	C9	C10	H101	120.0°	30.0°
N5	C9	C10	H102	120.0°	150.1°
C11	N5	C9	C8	0.0°	0.3°
N5	C11	N4	N2	179.9°	180.0°
N5	C11	N4	C12	179.6°	179.9°
N5	C11	N2	C7	0.1°	0.0°
N5	C11	N2	N3	180.0°	180.0°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	N2	0.2°	0.3°
C9	C8	C7	N1	179.7°	180.0°
C8	C9	C10	H103	179.8°	89.9°
C8	C9	C10	H101	60.2°	150.0°
C8	C9	C10	H102	59.8°	30.0°
N4	C11	N2	C7	179.8°	180.0°
N4	C11	N2	N3	0.1°	0.0°
C11	N4	C12	C13	179.6°	180.0°
C11	N4	C12	N3	0.8°	0.0°
N2	C11	N4	C12	0.5°	0.0°
C11	N2	C7	C8	0.2°	0.3°
C11	N2	C7	N3	179.9°	180.0°
C11	N2	C7	N1	179.8°	180.0°
C11	N2	N3	C12	0.3°	0.0°
N4	C12	C13	F2	59.1°	120.0°
N4	C12	N3	N2	0.7°	0.0°
N4	C12	C13	N3	178.6°	180.0°
N4	C12	C13	C14	59.7°	0.1°
N4	C12	C13	F1	179.9°	120.0°
C8	C7	N2	N1	179.5°	179.7°
C8	C7	N2	N3	179.9°	179.8°
C8	C7	N1	C2	0.8°	0.0°
C8	C7	N1	HN1	122.8°	180.0°
F2	C13	C12	C14	118.8°	120.0°
F2	C13	C12	F1	120.9°	120.0°
F2	C13	C12	N3	119.5°	60.0°
F2	C13	C14	F1	120.4°	120.0°
F2	C13	C14	H142	180.0°	180.0°
F2	C13	C14	H143	60.0°	60.0°
F2	C13	C14	H141	60.0°	60.0°
C7	N2	N3	C12	179.8°	180.0°
N2	C7	N1	C2	178.8°	179.7°
N2	C7	C8	H8	179.8°	179.7°
N2	C7	N1	HN1	56.7°	0.3°
N3	N2	C7	N1	0.4°	0.1°
N2	N3	C12	C13	179.4°	180.0°
C7	N1	C2	HN1	122.1°	180.0°
C7	N1	C2	C1	90.1°	155.0°
C7	N1	C2	C3	150.0°	86.1°
C7	N1	C2	H2	29.9°	34.5°
N1	C7	C8	H8	0.3°	0.0°
C12	C13	C14	F1	121.3°	120.1°
C12	C13	C14	H142	61.8°	60.1°
C12	C13	C14	H143	58.3°	59.9°
C12	C13	C14	H141	178.3°	180.0°
N3	C12	C13	C14	121.7°	180.0°
N3	C12	C13	F1	1.4°	59.9°
C13	C14	H142	H143	120.0°	120.0°
C13	C14	H142	H141	120.0°	120.0°
C13	C14	H143	H141	120.0°	120.0°
F1	C13	C14	H142	59.5°	60.0°
F1	C13	C14	H143	179.5°	180.0°
F1	C13	C14	H141	60.4°	59.9°
N1	C2	C1	C3	118.7°	119.7°
N1	C2	C1	H2	120.5°	120.5°
N1	C2	C3	H2	120.8°	120.5°
N1	C2	C1	C6	173.3°	170.4°
N1	C2	C3	C4	166.4°	170.9°
N1	C2	C3	H32	46.1°	50.6°
N1	C2	C3	H31	73.3°	68.8°
N1	C2	C1	H11	52.9°	50.7°
N1	C2	C1	H12	66.4°	69.9°
C1	C2	C3	H2	120.8°	119.7°
C2	C1	C6	H11	120.3°	119.7°
C2	C1	C6	H12	120.3°	119.7°
C1	C2	C3	C4	48.0°	51.1°
C2	C1	C6	C5	49.8°	51.1°
C1	C2	C3	H32	72.3°	69.1°
C1	C2	C3	H31	168.3°	171.4°
C2	C1	C6	H61	70.4°	171.4°
C2	C1	C6	H62	169.9°	69.2°
C2	C1	H11	H12	119.1°	120.5°
C1	C2	N1	HN1	32.0°	25.0°
C3	C2	C1	C6	68.0°	69.8°
C2	C3	C4	H32	120.3°	120.3°
C2	C3	C4	H31	120.3°	120.3°
C2	C3	C4	C5	15.9°	17.8°
C2	C3	C4	C18	164.3°	162.2°
C2	C3	H32	H31	119.1°	119.5°
C3	C2	C1	H11	171.6°	170.4°
C3	C2	C1	H12	52.3°	49.9°
C3	C2	N1	HN1	87.9°	93.9°
C1	C6	C5	H61	120.1°	120.3°
C1	C6	C5	H62	120.2°	120.3°
C1	C6	C5	C4	17.0°	17.8°
C1	C6	C5	C15	163.7°	162.5°
C6	C1	C2	H2	52.7°	49.9°
C1	C6	H61	H62	119.5°	119.4°
C6	C1	H11	H12	119.0°	120.6°
C3	C4	C5	C6	0.5°	0.8°
C3	C4	C5	C18	179.7°	180.0°
C3	C4	C5	C15	179.8°	179.6°
C3	C4	C18	C17	179.9°	179.7°
C4	C3	C2	H2	72.8°	68.6°
C4	C3	H32	H31	119.0°	119.5°
C3	C4	C18	H18	0.1°	0.2°
C6	C5	C4	C15	179.3°	179.6°
C6	C5	C4	C18	179.8°	179.2°
C6	C5	C15	C16	179.8°	179.4°
C5	C6	H61	H62	119.6°	119.5°
C6	C5	C15	H15	0.2°	0.6°
C5	C6	C1	H11	170.1°	170.8°
C5	C6	C1	H12	70.6°	68.6°
C5	C4	C18	C17	0.2°	0.2°
C4	C5	C15	C16	0.5°	0.3°
C5	C4	C3	H32	104.4°	102.4°
C5	C4	C3	H31	136.3°	138.1°
C4	C5	C6	H61	103.1°	138.1°
C4	C5	C6	H62	137.2°	102.5°
C4	C5	C15	H15	179.5°	179.8°
C5	C4	C18	H18	179.8°	179.8°
C18	C4	C5	C15	0.5°	0.4°
C4	C18	C17	H18	180.0°	180.0°
C4	C18	C17	C16	0.0°	0.1°
C4	C18	C17	BR1	179.7°	180.0°
C18	C4	C3	H32	75.4°	77.6°
C18	C4	C3	H31	44.0°	41.9°
C5	C15	C16	H15	180.0°	179.9°
C5	C15	C16	C17	0.3°	0.0°
C15	C5	C6	H61	76.2°	42.3°
C15	C5	C6	H62	43.5°	77.2°
C5	C15	C16	H16	179.7°	180.0°
C18	C17	C16	C15	0.0°	0.2°
C18	C17	C16	BR1	179.6°	180.0°
C18	C17	C16	H16	180.0°	179.8°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	BR1	179.6°	179.9°
C17	C16	C15	H15	179.7°	179.9°
C16	C17	C18	H18	180.0°	179.9°
BR1	C17	C16	H16	0.4°	0.2°
BR1	C17	C18	H18	0.3°	0.1°
H2	C2	C3	H32	166.9°	171.2°
H2	C2	C3	H31	47.5°	51.7°
H2	C2	C1	H11	67.6°	69.9°
H2	C2	C1	H12	173.0°	169.6°
H2	C2	N1	HN1	151.9°	145.5°
H61	C6	C1	H11	49.9°	68.9°
H61	C6	C1	H12	169.3°	51.7°
H62	C6	C1	H11	69.7°	50.5°
H62	C6	C1	H12	49.6°	171.1°
H103	C10	H101	H102	120.0°	120.0°
H16	C16	C15	H15	0.3°	0.1°
H142	C14	H143	H141	119.9°	120.0°

Release date:	2016-05-18
Definition date:	2016-01-04
Last modified:	2016-05-13
Release status:	REL
Processing site:	RCSB
Derived from:	5FI8