A1J4F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.23Å
C1	N1	sing	1.34Å	1.37Å
N1	C2	doub	1.31Å	1.34Å
C2	N2	sing	1.34Å	1.39Å
N2	C3	sing	1.47Å	1.48Å
C3	C4	sing	1.53Å	1.52Å
C4	N3	sing	1.47Å	1.46Å
N3	C5	sing	1.46Å	1.49Å
C5	C6	sing	1.53Å	1.51Å
C5	C7	sing	1.53Å	1.52Å
N3	C8	sing	1.36Å	1.37Å
C8	O2	doub	1.22Å	1.23Å
C8	C9	sing	1.48Å	1.49Å
C9	C10	doub	1.36Å	1.40Å
C10	O3	sing	1.36Å	1.35Å
C2	C11	sing	1.51Å	1.51Å
C11	C12	sing	1.53Å	1.54Å
C12	C13	sing	1.53Å	1.54Å
C13	C14	sing	1.53Å	1.53Å
C14	C15	sing	1.53Å	1.52Å
C15	C16	sing	1.53Å	1.52Å
C16	C17	sing	1.53Å	1.53Å
C12	C18	sing	1.51Å	1.55Å
C18	C19	doub	1.38Å	1.40Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C20	C21	doub	1.38Å	1.38Å	Aromatic
C21	C22	sing	1.38Å	1.37Å	Aromatic
C22	C23	doub	1.38Å	1.39Å	Aromatic
C1	C10	sing	1.47Å	1.39Å
C12	C17	sing	1.53Å	1.54Å
C18	C23	sing	1.38Å	1.40Å	Aromatic
N2	C9	sing	1.38Å	1.39Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C15	H20	sing	1.09Å	1.10Å
C17	H23	sing	1.09Å	1.10Å
C17	H24	sing	1.09Å	1.10Å
C20	H26	sing	1.08Å	1.08Å
C21	H27	sing	1.08Å	1.08Å
C22	H28	sing	1.08Å	1.08Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C16	H21	sing	1.09Å	1.10Å
C16	H22	sing	1.09Å	1.10Å
C19	H25	sing	1.08Å	1.08Å
C23	H29	sing	1.08Å	1.08Å
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
O3	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	116.0°	120.7°
O1	C1	C10	122.8°	120.6°
C1	N1	C2	119.7°	121.3°
N1	C1	C10	121.2°	118.7°
N1	C2	N2	121.4°	122.3°
N1	C2	C11	116.4°	118.9°
C2	N2	C3	120.6°	121.0°
N2	C2	C11	122.2°	118.8°
C2	N2	C9	119.6°	120.9°
N2	C3	C4	110.9°	108.1°
C3	N2	C9	119.8°	118.1°
N2	C3	H1	109.1°	109.7°
N2	C3	H2	109.1°	109.8°
C3	C4	N3	112.2°	108.7°
C3	C4	H3	108.8°	109.7°
C3	C4	H4	108.8°	109.7°
C4	C3	H1	109.1°	109.7°
C4	C3	H2	109.1°	109.8°
C4	N3	C5	114.0°	120.7°
C4	N3	C8	120.4°	118.6°
N3	C4	H3	108.8°	109.5°
N3	C4	H4	108.8°	109.6°
N3	C5	C6	110.7°	109.5°
N3	C5	C7	110.3°	109.5°
C5	N3	C8	125.5°	120.7°
N3	C5	H5	106.7°	109.5°
C6	C5	C7	115.7°	109.5°
C6	C5	H5	106.4°	109.5°
C5	C6	H7	109.5°	109.5°
C5	C6	H8	109.5°	109.5°
C5	C6	H6	109.4°	109.5°
C7	C5	H5	106.4°	109.5°
C5	C7	H10	109.5°	109.5°
C5	C7	H11	109.5°	109.5°
C5	C7	H9	109.4°	109.5°
N3	C8	O2	121.4°	120.8°
N3	C8	C9	118.7°	118.4°
O2	C8	C9	119.5°	120.8°
C8	C9	C10	122.0°	121.5°
C8	C9	N2	118.8°	119.2°
C9	C10	O3	119.9°	121.2°
C9	C10	C1	118.9°	117.5°
C10	C9	N2	119.2°	119.3°
O3	C10	C1	121.2°	121.3°
C10	O3	H12	109.5°	114.0°
C2	C11	C12	111.7°	109.5°
C2	C11	H13	108.9°	109.5°
C2	C11	H14	108.9°	109.5°
C11	C12	C13	109.6°	109.4°
C11	C12	C18	110.6°	109.5°
C11	C12	C17	108.2°	109.4°
C12	C11	H13	108.9°	109.4°
C12	C11	H14	108.9°	109.5°
C12	C13	C14	114.2°	109.5°
C13	C12	C18	111.5°	109.5°
C13	C12	C17	104.4°	109.5°
C12	C13	H15	108.3°	109.5°
C12	C13	H16	108.3°	109.4°
C13	C14	C15	111.0°	109.5°
C14	C13	H15	108.3°	109.5°
C14	C13	H16	108.3°	109.5°
C13	C14	H17	109.1°	109.5°
C13	C14	H18	109.1°	109.5°
C14	C15	C16	109.3°	109.5°
C14	C15	H19	109.5°	109.5°
C14	C15	H20	109.5°	109.5°
C15	C14	H17	109.1°	109.5°
C15	C14	H18	109.1°	109.4°
C15	C16	C17	111.2°	109.5°
C16	C15	H19	109.5°	109.5°
C16	C15	H20	109.5°	109.5°
C15	C16	H21	109.0°	109.5°
C15	C16	H22	109.0°	109.5°
C16	C17	C12	114.4°	109.5°
C16	C17	H23	108.3°	109.4°
C16	C17	H24	108.2°	109.5°
C17	C16	H21	109.0°	109.4°
C17	C16	H22	109.0°	109.4°
C12	C18	C19	121.6°	120.0°
C18	C12	C17	112.3°	109.5°
C12	C18	C23	121.3°	120.0°
C18	C19	C20	121.3°	120.0°
C19	C18	C23	117.1°	120.0°
C18	C19	H25	119.4°	120.1°
C19	C20	C21	120.3°	120.0°
C19	C20	H26	119.8°	120.0°
C20	C19	H25	119.4°	120.0°
C20	C21	C22	119.6°	120.0°
C21	C20	H26	119.8°	120.0°
C20	C21	H27	120.2°	120.0°
C21	C22	C23	120.3°	120.0°
C22	C21	H27	120.2°	120.0°
C21	C22	H28	119.8°	120.0°
C22	C23	C18	121.4°	120.0°
C23	C22	H28	119.8°	120.0°
C22	C23	H29	119.3°	120.0°
C12	C17	H23	108.2°	109.5°
C12	C17	H24	108.2°	109.6°
C18	C23	H29	119.3°	120.0°
H3	C4	H4	109.5°	109.6°
H7	C6	H8	109.5°	109.5°
H7	C6	H6	109.5°	109.4°
H8	C6	H6	109.5°	109.5°
H10	C7	H11	109.5°	109.4°
H10	C7	H9	109.5°	109.5°
H11	C7	H9	109.5°	109.5°
H15	C13	H16	109.5°	109.4°
H19	C15	H20	109.5°	109.5°
H23	C17	H24	109.5°	109.4°
H13	C11	H14	109.5°	109.5°
H17	C14	H18	109.5°	109.5°
H21	C16	H22	109.5°	109.5°
H1	C3	H2	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C10	179.4°	179.9°
O1	C1	N1	C2	179.6°	179.9°
O1	C1	C10	C9	178.7°	180.0°
O1	C1	C10	O3	0.9°	0.1°
C1	N1	C2	N2	0.3°	0.0°
N1	C1	C10	C9	1.9°	0.1°
N1	C1	C10	O3	179.7°	179.8°
C1	N1	C2	C11	178.9°	180.0°
N1	C2	N2	C11	178.5°	180.0°
N1	C2	N2	C3	179.3°	179.6°
N1	C2	C11	C12	83.4°	0.1°
C2	N1	C1	C10	1.0°	0.2°
N1	C2	N2	C9	0.7°	0.3°
N1	C2	C11	H13	156.3°	119.8°
N1	C2	C11	H14	36.9°	120.1°
C2	N2	C3	C9	179.9°	179.9°
C2	N2	C3	C4	146.2°	139.9°
C2	N2	C9	C8	179.6°	179.7°
C2	N2	C9	C10	1.6°	0.3°
N2	C2	C11	C12	95.2°	179.9°
N2	C2	C11	H13	25.2°	60.2°
N2	C2	C11	H14	144.5°	59.9°
C2	N2	C3	H1	25.9°	20.2°
C2	N2	C3	H2	93.6°	100.4°
N2	C3	C4	H1	120.2°	119.6°
N2	C3	C4	H2	120.2°	119.7°
N2	C3	C4	N3	49.7°	59.9°
C3	N2	C9	C8	0.5°	0.4°
C3	N2	C9	C10	178.4°	179.6°
C3	N2	C2	C11	0.8°	0.4°
N2	C3	C4	H3	70.7°	59.8°
N2	C3	C4	H4	170.1°	179.7°
N2	C3	H1	H2	119.3°	120.7°
C3	C4	N3	H3	120.4°	119.8°
C3	C4	N3	H4	120.4°	119.9°
C3	C4	N3	C5	150.0°	137.7°
C3	C4	N3	C8	34.3°	42.3°
C4	C3	N2	C9	33.9°	40.2°
C3	C4	H3	H4	118.8°	120.5°
C4	C3	H1	H2	119.3°	120.7°
C4	N3	C5	C8	175.4°	180.0°
C4	N3	C5	C6	112.7°	120.0°
C4	N3	C5	C7	118.0°	120.0°
C4	N3	C8	O2	172.4°	178.0°
C4	N3	C8	C9	0.2°	2.1°
N3	C4	H3	H4	118.7°	120.3°
C4	N3	C5	H5	2.8°	0.0°
N3	C4	C3	H1	169.9°	179.5°
N3	C4	C3	H2	70.6°	59.8°
N3	C5	C6	C7	126.4°	120.0°
N3	C5	C6	H5	115.6°	120.0°
N3	C5	C7	H5	115.4°	120.0°
C5	N3	C8	O2	2.7°	2.0°
C5	N3	C8	C9	175.3°	177.9°
C5	N3	C4	H3	89.5°	102.5°
C5	N3	C4	H4	29.7°	17.8°
N3	C5	C6	H7	180.0°	60.0°
N3	C5	C6	H8	60.0°	180.0°
N3	C5	C6	H6	60.0°	60.0°
N3	C5	C7	H10	180.0°	60.0°
N3	C5	C7	H11	60.0°	180.0°
N3	C5	C7	H9	60.0°	60.0°
C6	C5	C7	H5	118.0°	120.0°
C6	C5	N3	C8	72.0°	60.0°
C5	C6	H7	H8	120.0°	120.0°
C5	C6	H7	H6	120.0°	120.0°
C5	C6	H8	H6	119.9°	120.0°
C6	C5	C7	H10	53.4°	180.0°
C6	C5	C7	H11	66.6°	60.0°
C6	C5	C7	H9	173.4°	60.0°
C7	C5	N3	C8	57.3°	60.0°
C7	C5	C6	H7	53.6°	60.0°
C7	C5	C6	H8	173.6°	60.0°
C7	C5	C6	H6	66.4°	180.0°
C5	C7	H10	H11	120.0°	120.0°
C5	C7	H10	H9	120.0°	120.0°
C5	C7	H11	H9	120.0°	120.0°
N3	C8	O2	C9	172.5°	179.9°
N3	C8	C9	C10	163.0°	158.7°
N3	C8	C9	N2	18.2°	21.2°
C8	N3	C4	H3	86.1°	77.5°
C8	N3	C4	H4	154.7°	162.2°
C8	N3	C5	H5	172.6°	180.0°
O2	C8	C9	C10	9.7°	21.4°
O2	C8	C9	N2	169.1°	158.6°
C8	C9	C10	N2	178.8°	180.0°
C8	C9	C10	O3	1.2°	0.1°
C8	C9	C10	C1	179.0°	179.9°
C9	C10	O3	C1	177.8°	180.0°
C9	C10	O3	H12	5.2°	179.9°
O3	C10	C9	N2	180.0°	179.9°
C2	C11	C12	H13	120.4°	120.0°
C2	C11	C12	H14	120.4°	120.0°
C2	C11	C12	C13	71.4°	65.5°
C2	C11	C12	C18	51.9°	54.6°
C2	C11	C12	C17	175.4°	174.5°
C11	C2	N2	C9	179.1°	179.7°
C2	C11	H13	H14	119.0°	120.1°
C11	C12	C13	C18	122.8°	120.0°
C11	C12	C13	C17	115.7°	120.0°
C11	C12	C13	C14	172.0°	60.0°
C11	C12	C17	C16	172.5°	60.1°
C11	C12	C18	C17	121.0°	119.9°
C11	C12	C18	C19	93.8°	53.2°
C11	C12	C18	C23	85.0°	126.2°
C11	C12	C13	H15	51.4°	60.0°
C11	C12	C13	H16	67.3°	180.0°
C11	C12	C17	H23	51.8°	180.0°
C11	C12	C17	H24	66.8°	60.0°
C12	C11	H13	H14	118.9°	120.0°
C12	C13	C14	H15	120.7°	120.0°
C12	C13	C14	H16	120.7°	120.0°
C12	C13	C14	C15	59.6°	60.0°
C13	C12	C17	C16	55.8°	59.9°
C13	C12	C18	C17	116.7°	120.1°
C13	C12	C18	C19	144.0°	173.2°
C13	C12	C18	C23	37.2°	6.2°
C12	C13	H15	H16	117.9°	119.9°
C13	C12	C17	H23	64.9°	60.0°
C13	C12	C17	H24	176.5°	180.0°
C13	C12	C11	H13	168.2°	54.5°
C13	C12	C11	H14	49.0°	174.5°
C12	C13	C14	H17	179.8°	60.0°
C12	C13	C14	H18	60.7°	180.0°
C13	C14	C15	H17	120.2°	120.0°
C13	C14	C15	H18	120.2°	120.0°
C13	C14	C15	C16	55.6°	60.0°
C14	C13	C12	C18	65.1°	180.0°
C14	C13	C12	C17	56.3°	59.9°
C14	C13	H15	H16	117.9°	120.0°
C13	C14	C15	H19	64.4°	180.0°
C13	C14	C15	H20	175.6°	60.0°
C13	C14	H17	H18	119.3°	120.0°
C14	C15	C16	H19	120.0°	120.0°
C14	C15	C16	H20	120.0°	120.0°
C14	C15	C16	C17	55.1°	60.0°
C15	C14	C13	H15	61.1°	180.0°
C15	C14	C13	H16	179.8°	60.0°
C14	C15	H19	H20	120.0°	120.0°
C15	C14	H17	H18	119.3°	120.0°
C14	C15	C16	H21	175.4°	60.0°
C14	C15	C16	H22	65.1°	180.0°
C15	C16	C17	H21	120.2°	120.0°
C15	C16	C17	H22	120.3°	120.0°
C15	C16	C17	C12	58.4°	59.9°
C16	C15	H19	H20	120.1°	120.0°
C15	C16	C17	H23	62.3°	60.0°
C15	C16	C17	H24	179.1°	179.9°
C16	C15	C14	H17	175.8°	60.0°
C16	C15	C14	H18	64.6°	180.0°
C15	C16	H21	H22	119.2°	120.1°
C16	C17	C12	C18	65.1°	180.0°
C16	C17	C12	H23	120.7°	120.0°
C16	C17	C12	H24	120.7°	120.1°
C17	C16	C15	H19	64.8°	180.0°
C17	C16	C15	H20	175.1°	60.0°
C16	C17	H23	H24	117.8°	119.9°
C17	C16	H21	H22	119.2°	119.9°
C12	C18	C19	C23	178.9°	179.4°
C12	C18	C19	C20	179.4°	180.0°
C12	C18	C23	C22	179.3°	179.7°
C18	C12	C13	H15	174.2°	60.0°
C18	C12	C13	H16	55.5°	60.0°
C18	C12	C17	H23	174.2°	60.0°
C18	C12	C17	H24	55.6°	60.0°
C18	C12	C11	H13	68.4°	174.6°
C18	C12	C11	H14	172.3°	65.5°
C12	C18	C19	H25	0.6°	0.6°
C12	C18	C23	H29	0.7°	0.2°
C18	C19	C20	H25	180.0°	179.4°
C18	C19	C20	C21	0.3°	0.0°
C19	C18	C23	C22	0.5°	0.8°
C19	C18	C12	C17	27.3°	66.7°
C18	C19	C20	H26	179.7°	179.7°
C19	C18	C23	H29	179.5°	179.7°
C19	C20	C21	H26	180.0°	179.8°
C19	C20	C21	C22	0.2°	0.3°
C20	C19	C18	C23	0.6°	0.6°
C19	C20	C21	H27	179.9°	179.8°
C20	C21	C22	H27	180.0°	180.0°
C20	C21	C22	C23	0.2°	0.0°
C20	C21	C22	H28	179.8°	179.9°
C21	C20	C19	H25	179.7°	179.5°
C21	C22	C23	H28	180.0°	179.9°
C21	C22	C23	C18	0.1°	0.6°
C22	C21	C20	H26	179.9°	180.0°
C21	C22	C23	H29	179.9°	180.0°
C22	C23	C18	H29	180.0°	179.5°
C23	C22	C21	H27	179.8°	180.0°
C1	C10	C9	N2	2.2°	0.1°
C1	C10	O3	H12	177.1°	0.0°
C17	C12	C18	C23	153.9°	113.8°
C17	C12	C13	H15	64.3°	180.0°
C17	C12	C13	H16	177.0°	60.1°
C12	C17	H23	H24	117.8°	120.1°
C17	C12	C11	H13	55.0°	65.5°
C17	C12	C11	H14	64.3°	54.5°
C12	C17	C16	H21	178.7°	60.1°
C12	C17	C16	H22	61.8°	180.0°
C18	C23	C22	H28	179.9°	179.5°
C23	C18	C19	H25	179.4°	180.0°
C9	N2	C3	H1	154.1°	159.9°
C9	N2	C3	H2	86.3°	79.5°
H3	C4	C3	H1	49.5°	59.8°
H3	C4	C3	H2	169.0°	179.5°
H4	C4	C3	H1	69.7°	60.6°
H4	C4	C3	H2	49.8°	60.0°
H5	C5	C6	H7	64.4°	180.0°
H5	C5	C6	H8	55.6°	60.0°
H5	C5	C6	H6	175.6°	60.0°
H5	C5	C7	H10	64.6°	60.0°
H5	C5	C7	H11	175.4°	60.0°
H5	C5	C7	H9	55.4°	180.0°
H7	C6	H8	H6	120.0°	119.9°
H10	C7	H11	H9	120.0°	120.0°
H15	C13	C14	H17	59.1°	60.0°
H15	C13	C14	H18	178.7°	60.0°
H16	C13	C14	H17	59.5°	180.0°
H16	C13	C14	H18	60.0°	60.0°
H19	C15	C14	H17	55.9°	60.0°
H19	C15	C14	H18	175.4°	60.0°
H19	C15	C16	H21	55.4°	60.0°
H19	C15	C16	H22	174.9°	60.0°
H20	C15	C14	H17	64.2°	180.0°
H20	C15	C14	H18	55.4°	60.0°
H20	C15	C16	H21	64.6°	NaN°
H20	C15	C16	H22	54.8°	60.0°
H23	C17	C16	H21	58.0°	180.0°
H23	C17	C16	H22	177.5°	60.0°
H24	C17	C16	H21	60.6°	60.1°
H24	C17	C16	H22	58.9°	59.9°
H26	C20	C21	H27	0.1°	0.0°
H26	C20	C19	H25	0.3°	0.3°
H27	C21	C22	H28	0.2°	0.0°
H28	C22	C23	H29	0.1°	0.0°

Release date:	2026-04-15
Definition date:	2026-04-02
Last modified:	2026-04-10
Release status:	REL
Processing site:	PDBE
Derived from:	29SJ