A1JFN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.22Å
C	N	sing	1.35Å	1.39Å
C1	N	sing	1.46Å	1.46Å
C2	C1	sing	1.51Å	1.51Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C7	C2	sing	1.38Å	1.39Å	Aromatic
N	N1	sing	1.40Å	1.38Å
N1	C8	doub	1.30Å	1.29Å
C8	C9	sing	1.46Å	1.44Å
C9	C10	doub	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	S	sing	1.76Å	1.77Å
C12	S	sing	1.76Å	1.77Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C17	C12	sing	1.38Å	1.39Å	Aromatic
O1	S	doub	1.42Å	1.44Å
S	O2	doub	1.42Å	1.44Å
C18	C11	doub	1.39Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.39Å	Aromatic
C20	C19	doub	1.39Å	1.40Å	Aromatic
C9	C20	sing	1.41Å	1.40Å	Aromatic
C	C20	sing	1.47Å	1.47Å
C13	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å
C18	H14	sing	1.08Å	1.08Å
C19	H15	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C1	H	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N	120.8°	120.6°
O	C	C20	124.5°	120.6°
C	N	C1	119.3°	119.2°
C	N	N1	126.3°	121.7°
N	C	C20	114.7°	118.8°
N	C1	C2	111.5°	109.5°
C1	N	N1	114.2°	119.1°
N	C1	H	109.0°	109.5°
N	C1	H1	109.0°	109.5°
C1	C2	C3	120.5°	120.0°
C1	C2	C7	120.2°	119.9°
C2	C1	H	108.9°	109.5°
C2	C1	H1	109.0°	109.4°
C2	C3	C4	120.6°	120.0°
C3	C2	C7	118.6°	120.0°
C2	C3	H2	119.7°	120.0°
C3	C4	C5	120.2°	120.0°
C4	C3	H2	119.7°	120.0°
C3	C4	H3	119.9°	120.0°
C4	C5	C6	119.7°	120.0°
C5	C4	H3	119.9°	120.0°
C4	C5	H4	120.1°	120.0°
C5	C6	C7	120.2°	119.9°
C6	C5	H4	120.2°	119.9°
C5	C6	H5	119.9°	120.0°
C6	C7	C2	120.6°	120.0°
C6	C7	H6	119.7°	120.0°
C7	C6	H5	119.9°	120.0°
C2	C7	H6	119.7°	120.0°
N	N1	C8	117.3°	122.7°
N1	C8	C9	124.7°	120.0°
N1	C8	H7	117.7°	120.0°
C8	C9	C10	122.8°	121.8°
C8	C9	C20	117.6°	118.5°
C9	C8	H7	117.7°	120.0°
C9	C10	C11	119.8°	119.6°
C10	C9	C20	119.5°	119.6°
C9	C10	H8	120.1°	120.2°
C10	C11	S	119.1°	119.6°
C10	C11	C18	121.0°	120.7°
C11	C10	H8	120.1°	120.2°
C11	S	C12	105.6°	107.2°
C11	S	O1	108.1°	106.4°
C11	S	O2	107.9°	106.4°
S	C11	C18	119.8°	119.7°
S	C12	C13	119.6°	120.0°
S	C12	C17	119.4°	120.0°
C12	S	O1	108.0°	106.4°
C12	S	O2	108.1°	106.4°
C12	C13	C14	119.1°	120.0°
C13	C12	C17	121.0°	120.0°
C12	C13	H9	120.5°	120.0°
C13	C14	C15	120.5°	120.0°
C14	C13	H9	120.5°	120.0°
C13	C14	H10	119.8°	120.0°
C14	C15	C16	120.0°	120.0°
C15	C14	H10	119.7°	120.1°
C14	C15	H11	120.0°	120.0°
C15	C16	C17	120.4°	120.0°
C16	C15	H11	120.0°	120.0°
C15	C16	H12	119.8°	120.0°
C16	C17	C12	119.1°	119.9°
C17	C16	H12	119.8°	119.9°
C16	C17	H13	120.5°	120.0°
C12	C17	H13	120.5°	120.0°
O1	S	O2	118.5°	123.2°
C11	C18	C19	119.3°	120.8°
C11	C18	H14	120.3°	119.6°
C18	C19	C20	120.5°	119.5°
C19	C18	H14	120.3°	119.7°
C18	C19	H15	119.8°	120.3°
C19	C20	C9	119.8°	119.8°
C19	C20	C	120.8°	121.9°
C20	C19	H15	119.7°	120.2°
C9	C20	C	119.4°	118.3°
H	C1	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N	C20	178.5°	179.9°
O	C	N	C1	2.9°	0.0°
O	C	N	N1	177.9°	180.0°
O	C	C20	C19	4.9°	0.1°
O	C	C20	C9	177.5°	179.9°
C	N	C1	N1	175.6°	180.0°
C	N	C1	C2	79.8°	90.0°
C	N	N1	C8	0.3°	0.0°
N	C	C20	C19	176.7°	180.0°
N	C	C20	C9	0.9°	0.0°
C	N	C1	H	40.4°	150.0°
C	N	C1	H1	159.9°	30.0°
N	C1	C2	H	120.3°	120.0°
N	C1	C2	H1	120.3°	120.0°
N	C1	C2	C3	103.3°	89.9°
N	C1	C2	C7	67.8°	90.0°
C1	N	N1	C8	174.9°	180.0°
C1	N	C	C20	175.6°	180.0°
N	C1	H	H1	119.1°	120.0°
C1	C2	C3	C7	171.3°	180.0°
C1	C2	C3	C4	168.6°	180.0°
C1	C2	C7	C6	168.8°	179.7°
C2	C1	N	N1	95.8°	90.1°
C1	C2	C7	H6	11.2°	0.0°
C2	C1	H	H1	119.1°	119.9°
C1	C2	C3	H2	11.4°	0.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	1.0°	0.0°
C3	C2	C7	C6	2.5°	0.3°
C3	C2	C7	H6	177.5°	179.9°
C3	C2	C1	H	17.0°	150.0°
C3	C2	C1	H1	136.3°	30.0°
C2	C3	C4	H3	178.9°	179.9°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	0.9°	0.3°
C4	C3	C2	C7	2.7°	0.0°
C3	C4	C5	H4	179.1°	180.0°
C4	C5	C6	H4	180.0°	179.7°
C4	C5	C6	C7	1.1°	0.6°
C5	C4	C3	H2	179.0°	180.0°
C4	C5	C6	H5	178.9°	180.0°
C5	C6	C7	H5	180.0°	179.4°
C5	C6	C7	C2	0.6°	0.6°
C5	C6	C7	H6	179.4°	179.7°
C6	C5	C4	H3	179.1°	179.7°
C6	C7	C2	H6	180.0°	179.6°
C7	C6	C5	H4	178.9°	179.7°
C7	C2	C1	H	171.9°	30.0°
C7	C2	C1	H1	52.5°	150.0°
C7	C2	C3	H2	177.3°	180.0°
C2	C7	C6	H5	179.4°	180.0°
N	N1	C8	C9	0.9°	0.0°
N1	N	C	C20	0.6°	0.0°
N	N1	C8	H7	179.1°	180.0°
N1	N	C1	H	144.0°	30.0°
N1	N	C1	H1	24.5°	150.0°
N1	C8	C9	H7	180.0°	180.0°
N1	C8	C9	C10	176.8°	180.0°
N1	C8	C9	C20	0.6°	0.0°
C8	C9	C10	C20	177.3°	180.0°
C8	C9	C10	C11	176.6°	180.0°
C8	C9	C20	C19	177.2°	180.0°
C8	C9	C20	C	0.4°	0.0°
C8	C9	C10	H8	3.4°	0.0°
C9	C10	C11	H8	180.0°	179.9°
C9	C10	C11	S	178.8°	179.7°
C9	C10	C11	C18	0.5°	0.0°
C10	C9	C20	C19	0.3°	0.0°
C10	C9	C20	C	177.9°	180.0°
C10	C9	C8	H7	3.2°	0.0°
C10	C11	S	C18	179.4°	179.7°
C10	C11	S	C12	100.1°	90.3°
C10	C11	S	O1	15.4°	156.2°
C10	C11	S	O2	144.6°	23.3°
C10	C11	C18	C19	0.1°	0.0°
C11	C10	C9	C20	0.7°	0.0°
C10	C11	C18	H14	179.9°	179.7°
C11	S	C12	O1	115.5°	113.5°
C11	S	C12	O2	115.2°	113.5°
C11	S	C12	C13	107.5°	90.0°
C11	S	C12	C17	73.9°	90.3°
C11	S	O1	O2	123.0°	122.9°
S	C11	C18	C19	179.4°	179.7°
S	C11	C18	H14	0.6°	0.0°
S	C11	C10	H8	1.2°	0.3°
S	C12	C13	C17	178.6°	179.7°
S	C12	C13	C14	178.1°	180.0°
S	C12	C17	C16	177.8°	179.8°
C12	S	O1	O2	123.2°	123.0°
C12	S	C11	C18	79.3°	90.0°
S	C12	C13	H9	2.0°	0.1°
S	C12	C17	H13	2.2°	0.3°
C12	C13	C14	H9	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C13	C12	C17	C16	0.8°	0.5°
C13	C12	S	O1	8.0°	156.5°
C13	C12	S	O2	137.3°	23.5°
C12	C13	C14	H10	179.9°	179.9°
C13	C12	C17	H13	179.2°	180.0°
C13	C14	C15	H10	180.0°	179.9°
C13	C14	C15	C16	0.5°	0.1°
C14	C13	C12	C17	0.5°	0.3°
C13	C14	C15	H11	179.5°	180.0°
C14	C15	C16	H11	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.2°
C15	C14	C13	H9	179.9°	179.9°
C14	C15	C16	H12	179.7°	180.0°
C15	C16	C17	H12	180.0°	179.8°
C15	C16	C17	C12	0.4°	0.5°
C16	C15	C14	H10	179.5°	179.9°
C15	C16	C17	H13	179.6°	180.0°
C16	C17	C12	H13	180.0°	179.5°
C17	C16	C15	H11	179.7°	179.8°
C17	C12	S	O1	170.6°	23.2°
C17	C12	S	O2	41.3°	156.2°
C17	C12	C13	H9	179.4°	179.8°
C12	C17	C16	H12	179.6°	179.7°
O1	S	C11	C18	165.2°	23.6°
O2	S	C11	C18	36.0°	156.5°
C11	C18	C19	H14	180.0°	179.7°
C11	C18	C19	C20	0.5°	0.0°
C11	C18	C19	H15	179.5°	180.0°
C18	C11	C10	H8	179.4°	179.9°
C18	C19	C20	H15	180.0°	180.0°
C18	C19	C20	C9	0.3°	0.0°
C18	C19	C20	C	177.3°	180.0°
C19	C20	C9	C	177.6°	180.0°
C20	C19	C18	H14	179.5°	179.7°
C9	C20	C19	H15	179.7°	180.0°
C20	C9	C8	H7	179.5°	180.0°
C20	C9	C10	H8	179.3°	179.9°
C	C20	C19	H15	2.7°	0.0°
H9	C13	C14	H10	0.1°	0.1°
H10	C14	C15	H11	0.5°	0.1°
H11	C15	C16	H12	0.3°	0.0°
H12	C16	C17	H13	0.4°	0.2°
H14	C18	C19	H15	0.5°	0.3°
H6	C7	C6	H5	0.6°	0.3°
H2	C3	C4	H3	1.0°	0.0°
H3	C4	C5	H4	0.9°	0.0°
H4	C5	C6	H5	1.1°	0.3°

Release date:	2026-04-08
Definition date:	2025-06-04
Last modified:	2026-04-03
Release status:	REL
Processing site:	PDBE
Derived from:	9RFQ