8FN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	N3	sing	1.21Å	1.33Å	Aromatic
O2	C15	sing	1.34Å	1.35Å	Aromatic
N5	C19	doub	1.32Å	1.33Å	Aromatic
N5	C16	sing	1.33Å	1.35Å	Aromatic
N3	C14	doub	1.31Å	1.35Å	Aromatic
C19	C18	sing	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.48Å	1.48Å
C15	N2	doub	1.32Å	1.35Å	Aromatic
C16	C17	doub	1.40Å	1.39Å	Aromatic
C14	N2	sing	1.35Å	1.36Å	Aromatic
C14	C11	sing	1.48Å	1.48Å
C18	N4	doub	1.32Å	1.33Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.39Å	1.38Å	Aromatic
C9	C8	sing	1.40Å	1.40Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C17	N4	sing	1.32Å	1.33Å	Aromatic
C12	C13	sing	1.39Å	1.38Å	Aromatic
C8	N1	sing	1.39Å	1.40Å
C8	C13	doub	1.39Å	1.40Å	Aromatic
C20	N1	sing	1.46Å	1.48Å
C20	C21	sing	1.53Å	1.53Å
C20	C22	sing	1.53Å	1.53Å
N1	C7	sing	1.31Å	1.34Å
C13	S1	sing	1.76Å	1.70Å
C21	C22	sing	1.53Å	1.52Å
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C7	C5	sing	1.46Å	1.51Å
C7	O1	doub	1.22Å	1.23Å
C1	C2	sing	1.39Å	1.38Å	Aromatic
C5	C4	doub	1.40Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C4	S1	sing	1.76Å	1.69Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.09Å	1.10Å
C22	H12	sing	1.09Å	1.10Å
C22	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	O2	C15	112.7°	109.9°
O2	N3	C14	104.2°	110.3°
O2	C15	C16	126.6°	126.5°
O2	C15	N2	105.3°	106.9°
C19	N5	C16	119.1°	119.9°
N5	C19	C18	119.8°	120.2°
N5	C19	H8	120.1°	119.9°
N5	C16	C15	118.8°	120.1°
N5	C16	C17	121.0°	119.7°
N3	C14	N2	110.1°	107.3°
N3	C14	C11	125.6°	126.3°
C19	C18	N4	120.9°	120.2°
C18	C19	H8	120.1°	119.9°
C19	C18	H9	119.6°	119.9°
C16	C15	N2	128.1°	126.5°
C15	C16	C17	120.2°	120.1°
C15	N2	C14	107.7°	105.5°
C16	C17	N4	119.3°	119.9°
C16	C17	H10	120.4°	120.0°
N2	C14	C11	124.3°	126.3°
C14	C11	C10	120.1°	120.2°
C14	C11	C12	118.3°	120.2°
C18	N4	C17	120.0°	120.0°
N4	C18	H9	119.5°	119.9°
C9	C10	C11	118.6°	120.1°
C10	C9	C8	120.8°	120.6°
C10	C9	H5	119.6°	119.7°
C9	C10	H7	120.7°	119.9°
C10	C11	C12	121.6°	119.6°
C11	C10	H7	120.7°	119.9°
C9	C8	N1	117.4°	118.3°
C9	C8	C13	119.6°	119.2°
C8	C9	H5	119.6°	119.7°
C11	C12	C13	120.0°	120.1°
C11	C12	H6	120.0°	119.9°
N4	C17	H10	120.4°	120.1°
C12	C13	C8	119.4°	120.3°
C12	C13	S1	118.8°	119.1°
C13	C12	H6	120.0°	120.0°
N1	C8	C13	123.0°	122.4°
C8	N1	C20	120.3°	114.8°
C8	N1	C7	122.5°	130.4°
C8	C13	S1	121.6°	120.5°
N1	C20	C21	111.1°	117.5°
N1	C20	C22	108.9°	117.5°
C20	N1	C7	116.9°	114.8°
N1	C20	H11	121.3°	115.5°
C21	C20	C22	59.5°	60.0°
C20	C21	C22	60.3°	60.0°
C21	C20	H11	120.2°	117.5°
C20	C21	H14	119.9°	117.5°
C20	C21	H15	119.9°	117.5°
C20	C22	C21	60.2°	60.0°
C22	C20	H11	120.2°	117.6°
C20	C22	H12	120.0°	117.5°
C20	C22	H13	120.0°	117.5°
N1	C7	C5	124.9°	128.7°
N1	C7	O1	119.8°	115.6°
C13	S1	C4	97.7°	102.9°
C21	C22	H12	120.0°	117.5°
C21	C22	H13	120.0°	117.5°
C22	C21	H14	120.0°	117.5°
C22	C21	H15	120.0°	117.5°
C1	C6	C5	120.2°	120.2°
C6	C1	C2	120.0°	120.5°
C6	C1	H1	120.0°	119.7°
C1	C6	H4	119.9°	119.9°
C6	C5	C7	117.1°	119.2°
C6	C5	C4	119.9°	119.0°
C5	C6	H4	119.9°	119.9°
C5	C7	O1	115.3°	115.6°
C7	C5	C4	123.0°	121.8°
C1	C2	C3	120.0°	120.1°
C2	C1	H1	120.0°	119.8°
C1	C2	H2	120.0°	119.9°
C5	C4	C3	120.0°	120.1°
C5	C4	S1	119.3°	120.1°
C2	C3	C4	119.9°	120.2°
C3	C2	H2	120.0°	120.0°
C2	C3	H3	120.0°	119.9°
C3	C4	S1	120.7°	119.8°
C4	C3	H3	120.1°	119.9°
H12	C22	H13	109.4°	115.6°
H14	C21	H15	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	O2	C15	C16	179.1°	180.0°
N3	O2	C15	N2	0.7°	0.0°
O2	N3	C14	N2	1.3°	0.0°
O2	N3	C14	C11	179.0°	180.0°
O2	C15	C16	N5	0.3°	180.0°
C15	O2	N3	C14	0.3°	0.0°
O2	C15	C16	N2	178.0°	180.0°
O2	C15	C16	C17	178.0°	0.1°
O2	C15	N2	C14	1.5°	0.0°
N5	C19	C18	H8	180.0°	180.0°
C19	N5	C16	C15	178.7°	180.0°
C19	N5	C16	C17	0.4°	0.0°
N5	C19	C18	N4	0.8°	0.0°
N5	C19	C18	H9	179.2°	180.0°
C16	N5	C19	C18	0.4°	0.0°
N5	C16	C15	C17	178.3°	180.0°
N5	C16	C15	N2	178.3°	0.0°
N5	C16	C17	N4	0.8°	0.0°
C16	N5	C19	H8	179.6°	180.0°
N5	C16	C17	H10	179.3°	180.0°
N3	C14	N2	C15	1.8°	0.0°
N3	C14	N2	C11	177.7°	179.9°
N3	C14	C11	C10	0.7°	180.0°
N3	C14	C11	C12	179.4°	0.1°
C19	C18	N4	H9	180.0°	179.9°
C19	C18	N4	C17	0.4°	0.1°
C16	C15	N2	C14	179.8°	180.0°
C15	C16	C17	N4	179.0°	180.0°
C15	C16	C17	H10	1.0°	0.0°
N2	C15	C16	C17	0.0°	180.0°
C15	N2	C14	C11	179.5°	179.9°
C16	C17	N4	C18	0.3°	0.1°
C16	C17	N4	H10	180.0°	179.9°
N2	C14	C11	C10	176.6°	0.0°
N2	C14	C11	C12	2.1°	180.0°
C14	C11	C10	C9	178.6°	179.9°
C14	C11	C10	C12	178.7°	180.0°
C14	C11	C12	C13	179.9°	180.0°
C14	C11	C12	H6	0.1°	0.0°
C14	C11	C10	H7	1.4°	0.1°
N4	C18	C19	H8	179.2°	180.0°
C18	N4	C17	H10	179.7°	180.0°
C9	C10	C11	H7	180.0°	180.0°
C10	C9	C8	H5	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	C8	N1	179.3°	180.0°
C10	C9	C8	C13	0.3°	0.0°
C11	C10	C9	C8	0.9°	0.0°
C10	C11	C12	C13	1.4°	0.0°
C11	C10	C9	H5	179.1°	180.0°
C10	C11	C12	H6	178.6°	180.0°
C9	C8	C13	C12	1.1°	0.0°
C9	C8	N1	C13	179.7°	180.0°
C9	C8	N1	C20	43.4°	44.8°
C9	C8	N1	C7	130.0°	134.8°
C9	C8	C13	S1	177.9°	180.0°
C8	C9	C10	H7	179.1°	180.0°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C8	2.0°	0.0°
C11	C12	C13	S1	178.9°	180.0°
C12	C11	C10	H7	180.0°	180.0°
C17	N4	C18	H9	179.6°	180.0°
C12	C13	C8	N1	179.2°	180.0°
C12	C13	C8	S1	176.8°	180.0°
C12	C13	S1	C4	109.3°	119.0°
C8	N1	C20	C7	173.8°	179.7°
C8	N1	C20	C21	45.8°	62.7°
C8	N1	C20	C22	109.5°	131.3°
N1	C8	C13	S1	2.4°	0.0°
C8	N1	C7	C5	1.9°	1.4°
C8	N1	C7	O1	176.2°	178.7°
N1	C8	C9	H5	0.7°	0.0°
C8	N1	C20	H11	104.2°	82.9°
C13	C8	N1	C20	136.3°	135.2°
C13	C8	N1	C7	50.3°	45.2°
C8	C13	S1	C4	67.5°	61.0°
C13	C8	C9	H5	179.6°	180.0°
C8	C13	C12	H6	178.0°	179.9°
N1	C20	C21	C22	100.2°	107.5°
N1	C20	C21	H11	150.4°	144.9°
N1	C20	C22	H11	146.7°	145.0°
C20	N1	C7	C5	175.5°	178.9°
C20	N1	C7	O1	2.6°	1.0°
N1	C20	C22	H12	146.6°	145.0°
N1	C20	C22	H13	5.7°	0.0°
N1	C20	C21	H14	9.4°	0.0°
N1	C20	C21	H15	150.3°	145.0°
C21	C20	C22	H11	109.5°	107.5°
C21	C20	N1	C7	140.4°	117.6°
C20	C21	C22	H14	109.5°	107.4°
C20	C21	C22	H15	109.5°	107.4°
C21	C20	C22	H12	109.5°	107.5°
C21	C20	C22	H13	109.5°	107.5°
C20	C21	H14	H15	144.5°	145.6°
C22	C20	N1	C7	76.7°	49.0°
C20	C22	H12	H13	144.6°	145.7°
N1	C7	C5	C6	132.7°	136.7°
N1	C7	C5	O1	178.2°	179.9°
N1	C7	C5	C4	49.6°	43.0°
C7	N1	C20	H11	69.6°	96.8°
C13	S1	C4	C5	63.5°	60.3°
C13	S1	C4	C3	114.2°	119.8°
S1	C13	C12	H6	1.1°	0.1°
C21	C22	H12	H13	144.6°	145.7°
C22	C21	H14	H15	144.6°	145.8°
C1	C6	C5	H4	180.0°	180.0°
C1	C6	C5	C7	179.1°	179.3°
C6	C1	C2	H1	180.0°	179.9°
C1	C6	C5	C4	1.3°	0.4°
C6	C1	C2	C3	0.1°	0.2°
C6	C1	C2	H2	179.9°	179.8°
C6	C5	C7	C4	177.7°	179.7°
C6	C5	C7	O1	45.5°	43.5°
C5	C6	C1	C2	0.6°	0.0°
C6	C5	C4	C3	1.4°	0.5°
C6	C5	C4	S1	179.1°	179.4°
C5	C6	C1	H1	179.4°	179.9°
C7	C5	C4	C3	179.1°	179.2°
C7	C5	C4	S1	3.2°	0.9°
C7	C5	C6	H4	0.9°	0.6°
O1	C7	C5	C4	132.2°	136.9°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	H3	179.8°	179.9°
C2	C1	C6	H4	179.4°	180.0°
C5	C4	C3	C2	0.9°	0.3°
C5	C4	C3	S1	177.6°	180.0°
C5	C4	C3	H3	179.1°	179.7°
C4	C5	C6	H4	178.7°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	S1	178.5°	179.7°
C3	C2	C1	H1	179.9°	179.8°
C4	C3	C2	H2	179.8°	179.9°
S1	C4	C3	H3	1.5°	0.3°
H1	C1	C2	H2	0.1°	0.2°
H1	C1	C6	H4	0.6°	0.0°
H2	C2	C3	H3	0.2°	0.1°
H5	C9	C10	H7	0.9°	0.0°
H8	C19	C18	H9	0.8°	0.1°
H11	C20	C22	H12	0.1°	0.0°
H11	C20	C22	H13	141.0°	145.0°
H11	C20	C21	H14	141.0°	144.9°
H11	C20	C21	H15	0.1°	0.1°
H12	C22	C21	H14	140.9°	145.1°
H12	C22	C21	H15	0.0°	0.0°
H13	C22	C21	H14	0.0°	0.0°
H13	C22	C21	H15	140.9°	145.1°

Release date:	2017-05-31
Definition date:	2017-02-06
Last modified:	2017-05-26
Release status:	REL
Processing site:	EBI
Derived from:	5N16