A1J1S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	N6	sing	1.47Å	1.51Å
C7	C8	sing	1.51Å	1.50Å
N6	C4	sing	1.47Å	1.51Å
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C8	C13	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.54Å	1.56Å
C5	C2	sing	1.54Å	1.54Å
C4	C3	sing	1.54Å	1.56Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.54Å	1.54Å
C2	O1	sing	1.43Å	1.43Å
C11	C12	sing	1.40Å	1.39Å	Aromatic
C11	C14	sing	1.43Å	1.43Å
C14	C15	trip	1.17Å	1.19Å
C15	C16	sing	1.43Å	1.43Å
C17	C16	doub	1.40Å	1.39Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C16	C31	sing	1.40Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C31	C30	doub	1.38Å	1.38Å	Aromatic
C19	C30	sing	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.51Å	1.51Å
O24	C23	sing	1.36Å	1.34Å
C21	C20	sing	1.53Å	1.52Å
C21	C22	sing	1.51Å	1.50Å
C23	C22	doub	1.37Å	1.37Å
C23	C25	sing	1.41Å	1.44Å
C22	N29	sing	1.34Å	1.41Å
O26	C25	doub	1.22Å	1.23Å
C25	N27	sing	1.35Å	1.36Å
N29	C28	doub	1.30Å	1.32Å
N27	C28	sing	1.35Å	1.35Å
C4	H4	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7B	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C20	H20B	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C28	H28	sing	1.08Å	1.08Å
O1	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
N6	H6	sing	1.01Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
O24	H3	sing	0.97Å	0.95Å
N27	H27	sing	0.97Å	1.00Å
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N6	C7	C8	112.8°	109.5°
C7	N6	C4	114.4°	111.0°
N6	C7	H7A	108.6°	109.4°
N6	C7	H7B	108.6°	109.5°
C7	N6	H6	108.2°	111.0°
C7	C8	C9	120.5°	119.9°
C7	C8	C13	120.9°	119.9°
C8	C7	H7A	108.6°	109.5°
C8	C7	H7B	108.6°	109.5°
N6	C4	C5	113.3°	113.7°
N6	C4	C3	114.4°	113.6°
N6	C4	H4	113.7°	112.9°
C4	N6	H6	108.2°	111.0°
C8	C9	C10	121.1°	120.2°
C9	C8	C13	118.3°	120.3°
C8	C9	H9	119.4°	119.9°
C9	C10	C11	120.2°	119.8°
C9	C10	H10	119.9°	120.0°
C10	C9	H9	119.4°	119.9°
C8	C13	C12	121.1°	120.2°
C8	C13	H13	119.4°	119.9°
C4	C5	C2	87.9°	87.1°
C5	C4	C3	87.0°	87.1°
C5	C4	H4	112.9°	113.6°
C4	C5	H5A	114.6°	113.6°
C4	C5	H5B	114.6°	113.6°
C5	C2	C3	88.7°	87.1°
C5	C2	O1	117.0°	113.6°
C2	C5	H5A	114.6°	113.6°
C2	C5	H5B	114.6°	113.7°
C5	C2	H2	111.1°	113.6°
C4	C3	C2	87.8°	87.1°
C3	C4	H4	112.9°	113.7°
C4	C3	H3A	114.6°	113.6°
C4	C3	H3B	114.6°	113.6°
C10	C11	C12	119.1°	119.7°
C10	C11	C14	120.1°	120.1°
C11	C10	H10	119.9°	120.1°
C13	C12	C11	120.1°	119.8°
C12	C13	H13	119.4°	119.9°
C13	C12	H12	120.0°	120.1°
C3	C2	O1	113.9°	113.6°
C3	C2	H2	111.1°	113.6°
C2	C3	H3A	114.6°	113.6°
C2	C3	H3B	114.6°	113.6°
C2	O1	H1	109.5°	114.0°
O1	C2	H2	112.8°	112.9°
C12	C11	C14	120.6°	120.2°
C11	C12	H12	120.0°	120.1°
C11	C14	C15	175.6°	180.0°
C14	C15	C16	176.3°	180.0°
C15	C16	C17	120.4°	120.2°
C15	C16	C31	120.3°	120.1°
C16	C17	C18	120.1°	119.8°
C17	C16	C31	119.2°	119.7°
C16	C17	H17	119.9°	120.1°
C17	C18	C19	121.1°	120.1°
C18	C17	H17	120.0°	120.0°
C17	C18	H18	119.5°	120.0°
C16	C31	C30	120.1°	119.8°
C16	C31	H31	119.9°	120.1°
C18	C19	C30	118.4°	120.3°
C18	C19	C20	120.5°	119.8°
C19	C18	H18	119.5°	119.9°
C31	C30	C19	121.1°	120.2°
C31	C30	H30	119.4°	119.9°
C30	C31	H31	119.9°	120.1°
C30	C19	C20	120.3°	119.9°
C19	C30	H30	119.4°	119.9°
C19	C20	C21	109.7°	109.5°
C19	C20	H20B	109.4°	109.5°
C19	C20	H20A	109.4°	109.5°
O24	C23	C22	118.3°	120.8°
O24	C23	C25	121.6°	120.8°
C23	O24	H3	109.5°	114.0°
C20	C21	C22	113.5°	109.5°
C21	C20	H20B	109.4°	109.5°
C21	C20	H20A	109.4°	109.4°
C20	C21	H21B	108.5°	109.5°
C20	C21	H21A	108.4°	109.5°
C21	C22	C23	123.4°	120.0°
C21	C22	N29	113.7°	120.1°
C22	C21	H21B	108.4°	109.5°
C22	C21	H21A	108.4°	109.5°
C22	C23	C25	120.1°	118.5°
C23	C22	N29	122.4°	119.9°
C23	C25	O26	123.6°	120.7°
C23	C25	N27	114.9°	118.5°
C22	N29	C28	114.9°	121.6°
O26	C25	N27	121.5°	120.7°
C25	N27	C28	122.6°	119.9°
C25	N27	H27	118.7°	120.1°
N29	C28	N27	125.1°	121.6°
N29	C28	H28	117.5°	119.2°
N27	C28	H28	117.4°	119.2°
C28	N27	H27	118.7°	120.0°
H5A	C5	H5B	109.5°	112.9°
H7A	C7	H7B	109.5°	109.4°
H20B	C20	H20A	109.5°	109.5°
H21B	C21	H21A	109.5°	109.4°
H3A	C3	H3B	109.5°	113.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N6	C7	C8	H7A	120.5°	120.0°
N6	C7	C8	H7B	120.5°	120.0°
C7	N6	C4	H6	120.7°	123.9°
N6	C7	C8	C9	111.9°	90.3°
N6	C7	C8	C13	61.4°	90.0°
C7	N6	C4	C5	151.8°	107.5°
C7	N6	C4	C3	110.6°	155.0°
C7	N6	C4	H4	21.1°	23.8°
N6	C7	H7A	H7B	118.4°	120.0°
C8	C7	N6	C4	51.3°	180.0°
C7	C8	C9	C13	173.5°	179.7°
C7	C8	C9	C10	172.6°	180.0°
C7	C8	C13	C12	172.5°	180.0°
C8	C7	H7A	H7B	118.5°	120.0°
C7	C8	C13	H13	7.5°	0.0°
C8	C7	N6	H6	69.4°	56.1°
C7	C8	C9	H9	7.3°	0.0°
N6	C4	C5	C3	115.4°	114.5°
N6	C4	C5	H4	131.1°	130.9°
N6	C4	C5	C2	93.6°	140.0°
N6	C4	C3	H4	132.1°	130.8°
N6	C4	C3	C2	92.5°	140.0°
N6	C4	C5	H5A	22.5°	25.4°
N6	C4	C5	H5B	150.3°	105.4°
C4	N6	C7	H7A	69.2°	60.0°
C4	N6	C7	H7B	171.8°	60.0°
N6	C4	C3	H3A	151.3°	105.4°
N6	C4	C3	H3B	23.6°	25.5°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C9	C8	C13	C12	1.0°	0.2°
C9	C8	C7	H7A	8.6°	29.7°
C9	C8	C7	H7B	127.6°	149.7°
C8	C9	C10	H10	179.8°	179.8°
C9	C8	C13	H13	179.0°	179.7°
C10	C9	C8	C13	0.8°	0.3°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	C12	0.3°	0.3°
C9	C10	C11	C14	175.6°	179.7°
C8	C13	C12	H13	180.0°	180.0°
C8	C13	C12	C11	0.5°	0.0°
C13	C8	C7	H7A	178.1°	150.0°
C13	C8	C7	H7B	59.1°	30.0°
C13	C8	C9	H9	179.2°	179.8°
C8	C13	C12	H12	179.6°	180.0°
C4	C5	C2	H5A	116.1°	114.5°
C4	C5	C2	H5B	116.1°	114.5°
C5	C4	C3	H4	113.6°	114.5°
C4	C5	C2	C3	22.1°	25.4°
C4	C5	C2	O1	138.4°	89.1°
C4	C5	H5A	H5B	130.3°	131.2°
C4	C5	C2	H2	90.1°	140.0°
C5	C4	C3	H3A	94.4°	140.0°
C5	C4	C3	H3B	137.9°	89.1°
C5	C4	N6	H6	87.5°	128.6°
C5	C2	C3	O1	119.1°	114.5°
C5	C2	C3	H2	112.2°	114.5°
C5	C2	O1	H2	130.7°	131.2°
C2	C5	C4	H4	135.3°	89.2°
C2	C5	H5A	H5B	130.3°	131.3°
C5	C2	O1	H1	180.0°	180.0°
C5	C2	C3	H3A	94.0°	139.9°
C5	C2	C3	H3B	138.2°	89.1°
C4	C3	C2	H3A	116.1°	114.5°
C4	C3	C2	H3B	116.1°	114.5°
C4	C3	C2	O1	141.2°	89.1°
C3	C4	C5	H5A	137.9°	89.1°
C3	C4	C5	H5B	94.4°	140.0°
C4	C3	C2	H2	90.1°	140.0°
C4	C3	H3A	H3B	130.3°	131.3°
C3	C4	N6	H6	10.2°	31.1°
C10	C11	C12	C13	0.2°	0.3°
C10	C11	C12	C14	175.9°	180.0°
C10	C11	C14	C15	14.2°	121.8°
C11	C10	C9	H9	179.8°	180.0°
C10	C11	C12	H12	179.8°	179.8°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	C14	175.7°	179.7°
C3	C2	O1	H2	127.9°	131.3°
C2	C3	C4	H4	135.4°	89.1°
C3	C2	C5	H5A	138.2°	89.1°
C3	C2	C5	H5B	94.0°	140.0°
C3	C2	O1	H1	78.6°	82.5°
C2	C3	H3A	H3B	130.3°	131.3°
O1	C2	C5	H5A	105.5°	156.4°
O1	C2	C5	H5B	22.3°	25.4°
O1	C2	C3	H3A	25.1°	25.4°
O1	C2	C3	H3B	102.7°	156.4°
C12	C11	C14	C15	161.7°	58.2°
C12	C11	C10	H10	179.7°	180.0°
C11	C12	C13	H13	179.5°	180.0°
C11	C14	C15	C16	13.8°	96.0°
C14	C11	C10	H10	4.4°	0.0°
C14	C11	C12	H12	4.3°	0.2°
C14	C15	C16	C17	6.9°	37.8°
C14	C15	C16	C31	169.7°	142.2°
C15	C16	C17	C31	176.7°	180.0°
C15	C16	C17	C18	176.4°	179.9°
C15	C16	C31	C30	176.4°	179.9°
C15	C16	C17	H17	3.6°	0.3°
C15	C16	C31	H31	3.6°	0.0°
C16	C17	C18	H17	180.0°	179.7°
C16	C17	C18	C19	0.3°	0.0°
C17	C16	C31	C30	0.3°	0.0°
C16	C17	C18	H18	179.6°	180.0°
C17	C16	C31	H31	179.8°	180.0°
C18	C17	C16	C31	0.3°	0.0°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C30	0.9°	0.1°
C17	C18	C19	C20	168.5°	179.9°
C16	C31	C30	H31	180.0°	179.9°
C16	C31	C30	C19	0.3°	0.1°
C31	C16	C17	H17	179.7°	179.7°
C16	C31	C30	H30	179.7°	180.0°
C18	C19	C30	C31	0.9°	0.1°
C18	C19	C30	C20	169.4°	180.0°
C18	C19	C20	C21	86.8°	90.0°
C19	C18	C17	H17	179.7°	179.7°
C18	C19	C20	H20B	153.2°	30.0°
C18	C19	C20	H20A	33.3°	150.0°
C18	C19	C30	H30	179.1°	180.0°
C31	C30	C19	H30	180.0°	179.9°
C31	C30	C19	C20	168.5°	179.9°
C30	C19	C20	C21	82.4°	90.0°
C30	C19	C20	H20B	37.6°	150.0°
C30	C19	C20	H20A	157.5°	30.0°
C30	C19	C18	H18	179.1°	180.0°
C19	C30	C31	H31	179.6°	180.0°
C19	C20	C21	H20B	120.0°	120.0°
C19	C20	C21	H20A	120.1°	120.0°
C19	C20	C21	C22	178.8°	180.0°
C19	C20	H20B	H20A	119.9°	120.0°
C19	C20	C21	H21B	60.6°	60.0°
C19	C20	C21	H21A	58.2°	59.9°
C20	C19	C18	H18	11.6°	0.0°
C20	C19	C30	H30	11.5°	0.0°
O24	C23	C22	C21	9.4°	0.0°
O24	C23	C22	C25	179.7°	180.0°
O24	C23	C22	N29	179.5°	179.8°
O24	C23	C25	O26	0.0°	0.0°
O24	C23	C25	N27	179.9°	180.0°
C20	C21	C22	H21B	120.6°	120.0°
C20	C21	C22	H21A	120.6°	120.0°
C20	C21	C22	C23	93.0°	95.3°
C20	C21	C22	N29	95.2°	85.0°
C21	C20	H20B	H20A	119.9°	120.0°
C20	C21	H21B	H21A	118.2°	120.0°
C21	C22	C23	N29	171.1°	179.8°
C21	C22	C23	C25	170.3°	180.0°
C21	C22	N29	C28	171.1°	179.7°
C22	C21	C20	H20B	58.8°	60.1°
C22	C21	C20	H20A	61.2°	60.0°
C22	C21	H21B	H21A	118.1°	119.9°
C22	C23	C25	O26	179.7°	180.0°
C22	C23	C25	N27	0.4°	0.0°
C23	C22	N29	C28	0.8°	0.5°
C23	C22	C21	H21B	27.7°	24.8°
C23	C22	C21	H21A	146.4°	144.7°
C22	C23	O24	H3	179.7°	180.0°
C25	C23	C22	N29	0.8°	0.2°
C23	C25	O26	N27	179.9°	180.0°
C23	C25	N27	C28	0.1°	0.0°
C25	C23	O24	H3	0.0°	0.0°
C23	C25	N27	H27	179.9°	180.0°
C22	N29	C28	N27	0.5°	0.5°
N29	C22	C21	H21B	144.2°	155.0°
N29	C22	C21	H21A	25.4°	35.1°
C22	N29	C28	H28	179.5°	179.7°
O26	C25	N27	C28	180.0°	180.0°
O26	C25	N27	H27	0.0°	0.0°
C25	N27	C28	N29	0.2°	0.3°
C25	N27	C28	H27	180.0°	180.0°
C25	N27	C28	H28	179.8°	180.0°
N29	C28	N27	H28	180.0°	179.8°
N29	C28	N27	H27	179.8°	179.7°
H4	C4	C5	H5A	108.5°	156.3°
H4	C4	C5	H5B	19.2°	25.4°
H4	C4	C3	H3A	19.2°	25.4°
H4	C4	C3	H3B	108.5°	156.4°
H4	C4	N6	H6	141.9°	100.2°
H5A	C5	C2	H2	26.1°	25.5°
H5B	C5	C2	H2	153.8°	105.5°
H7A	C7	N6	H6	170.0°	176.1°
H7B	C7	N6	H6	51.1°	64.0°
H10	C10	C9	H9	0.2°	0.2°
H13	C13	C12	H12	0.4°	0.1°
H17	C17	C18	H18	0.4°	0.2°
H20B	C20	C21	H21B	179.4°	60.0°
H20B	C20	C21	H21A	61.8°	179.9°
H20A	C20	C21	H21B	59.4°	180.0°
H20A	C20	C21	H21A	178.2°	60.0°
H28	C28	N27	H27	0.2°	0.1°
H1	O1	C2	H2	49.3°	48.8°
H2	C2	C3	H3A	153.8°	105.5°
H2	C2	C3	H3B	26.1°	25.4°
H30	C30	C31	H31	0.4°	0.1°

Release date:	2026-07-29
Definition date:	2026-03-03
Last modified:	2026-07-24
Release status:	REL
Processing site:	PDBE
Derived from:	29AI