A1JPR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C14	doub	1.21Å	1.21Å
O1	C15	doub	1.21Å	1.22Å
N3	C14	sing	1.34Å	1.33Å
N3	C15	sing	1.34Å	1.32Å
C14	C11	sing	1.51Å	1.51Å
C15	C13	sing	1.51Å	1.51Å
C11	C12	sing	1.53Å	1.52Å
C11	N2	sing	1.47Å	1.49Å
C13	C12	sing	1.53Å	1.52Å
N2	C10	sing	1.34Å	1.32Å
N2	C16	sing	1.35Å	1.34Å
O4	C10	doub	1.22Å	1.35Å
C10	C9	sing	1.47Å	1.38Å
O3	C16	doub	1.21Å	1.34Å
C16	C8	sing	1.49Å	1.50Å
C9	C8	doub	1.36Å	1.38Å
C8	N1	sing	1.38Å	1.38Å
N1	C7	sing	1.40Å	1.38Å
C18	C1	sing	1.53Å	1.53Å
C7	C17	doub	1.39Å	1.40Å	Aromatic
C7	C6	sing	1.39Å	1.40Å	Aromatic
C17	C3	sing	1.38Å	1.39Å	Aromatic
C1	C3	sing	1.51Å	1.51Å
C1	C2	sing	1.53Å	1.52Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C17	H8	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.09Å	1.10Å
C18	H14	sing	1.09Å	1.10Å
C18	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C2	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.08Å	1.08Å
C1	N4	sing	1.47Å	301.65Å
N4	C19	sing	1.35Å	0.00Å
C19	C20	sing	1.51Å	0.00Å
C19	O5	doub	1.21Å	0.00Å
C20	N5	sing	1.47Å	0.00Å
N5	C21	sing	1.40Å	0.00Å
C21	C22	sing	1.39Å	0.00Å	Aromatic
C22	C23	doub	1.38Å	0.00Å	Aromatic
C23	C24	sing	1.38Å	0.00Å	Aromatic
C24	C25	doub	1.38Å	0.00Å	Aromatic
C25	C26	sing	1.38Å	0.00Å	Aromatic
C26	C21	doub	1.39Å	0.00Å	Aromatic
C24	C27	sing	1.51Å	0.00Å
C23	CL1	sing	1.74Å	0.00Å
N4	H9	sing	0.97Å	0.00Å
C20	H20	sing	1.09Å	0.00Å
C20	H21	sing	1.09Å	0.00Å
N5	H22	sing	0.97Å	0.00Å
C22	H23	sing	1.08Å	0.00Å
C25	H24	sing	1.08Å	0.00Å
C26	H25	sing	1.08Å	0.00Å
C27	H26	sing	1.09Å	0.00Å
C27	H27	sing	1.09Å	0.00Å
C27	H28	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C14	N3	119.7°	119.4°
O2	C14	C11	117.6°	119.4°
O1	C15	N3	120.8°	119.4°
O1	C15	C13	118.8°	119.4°
C14	N3	C15	125.0°	122.6°
N3	C14	C11	122.7°	121.3°
C14	N3	H2	117.5°	118.7°
N3	C15	C13	120.4°	121.3°
C15	N3	H2	117.5°	118.7°
C14	C11	C12	111.1°	109.2°
C14	C11	N2	109.3°	109.5°
C14	C11	H10	107.6°	109.6°
C15	C13	C12	113.1°	109.2°
C15	C13	H6	108.6°	109.5°
C15	C13	H7	108.6°	109.6°
C12	C11	N2	113.5°	109.5°
C11	C12	C13	115.2°	108.6°
C12	C11	H10	107.4°	109.5°
C11	C12	H11	108.0°	109.7°
C11	C12	H12	108.0°	109.6°
C11	N2	C10	126.7°	125.1°
C11	N2	C16	131.1°	125.1°
N2	C11	H10	107.8°	109.5°
C12	C13	H6	108.5°	109.5°
C12	C13	H7	108.6°	109.6°
C13	C12	H11	108.0°	109.6°
C13	C12	H12	108.0°	109.6°
C10	N2	C16	102.1°	109.9°
N2	C10	O4	122.6°	125.6°
N2	C10	C9	117.3°	108.9°
N2	C16	O3	122.2°	126.0°
N2	C16	C8	112.6°	108.0°
O4	C10	C9	120.1°	125.5°
C10	C9	C8	105.8°	106.8°
C10	C9	H19	127.1°	126.6°
O3	C16	C8	125.2°	126.0°
C16	C8	C9	102.1°	106.4°
C16	C8	N1	122.7°	126.8°
C9	C8	N1	135.0°	126.8°
C8	C9	H19	127.1°	126.6°
C8	N1	C7	125.9°	120.0°
C8	N1	H1	117.0°	120.0°
N1	C7	C17	124.7°	120.1°
N1	C7	C6	118.7°	120.1°
C7	N1	H1	117.1°	120.0°
C18	C1	C3	115.3°	109.5°
C18	C1	C2	109.5°	109.5°
C1	C18	H13	109.5°	109.5°
C1	C18	H14	109.5°	109.5°
C1	C18	H15	109.5°	109.5°
C18	C1	N4	56.3°	109.5°
C17	C7	C6	116.5°	119.8°
C7	C17	C3	122.5°	119.9°
C7	C17	H8	118.7°	120.1°
C7	C6	C5	121.6°	119.9°
C7	C6	H5	119.2°	120.0°
C17	C3	C1	121.8°	120.0°
C17	C3	C4	119.5°	120.1°
C3	C17	H8	118.7°	120.0°
C3	C1	C2	111.6°	109.5°
C1	C3	C4	118.6°	120.0°
C3	C1	N4	110.5°	109.4°
C1	C2	H16	109.5°	109.5°
C1	C2	H17	109.4°	109.5°
C1	C2	H18	109.5°	109.4°
C2	C1	N4	137.4°	109.5°
C3	C4	C5	119.5°	120.2°
C3	C4	H3	120.2°	119.9°
C6	C5	C4	120.3°	120.1°
C6	C5	H4	119.9°	119.9°
C5	C6	H5	119.2°	120.1°
C5	C4	H3	120.2°	119.9°
C4	C5	H4	119.9°	120.0°
H6	C13	H7	109.5°	109.5°
H11	C12	H12	109.5°	109.7°
H13	C18	H14	109.4°	109.5°
H13	C18	H15	109.5°	109.4°
H14	C18	H15	109.5°	109.5°
H16	C2	H17	109.5°	109.5°
H16	C2	H18	109.4°	109.5°
H17	C2	H18	109.5°	109.4°
C1	N4	C19	90.0°	120.0°
C1	N4	H9	90.0°	120.0°
N4	C19	C20	90.0°	120.0°
N4	C19	O5	90.0°	120.0°
C19	N4	H9	90.0°	120.0°
C20	C19	O5	90.0°	120.0°
C19	C20	N5	90.0°	109.5°
C19	C20	H20	90.0°	109.5°
C19	C20	H21	90.0°	109.5°
C20	N5	C21	90.0°	120.0°
N5	C20	H20	90.0°	109.5°
N5	C20	H21	90.0°	109.5°
C20	N5	H22	90.0°	120.0°
N5	C21	C22	90.0°	120.1°
N5	C21	C26	90.0°	120.1°
C21	N5	H22	90.0°	120.0°
C21	C22	C23	90.0°	119.9°
C22	C21	C26	90.0°	119.8°
C21	C22	H23	90.0°	120.0°
C22	C23	C24	90.0°	120.0°
C22	C23	CL1	90.0°	120.0°
C23	C22	H23	90.0°	120.0°
C23	C24	C25	90.0°	120.2°
C23	C24	C27	90.0°	119.9°
C24	C23	CL1	90.0°	120.0°
C24	C25	C26	90.0°	120.0°
C25	C24	C27	90.0°	119.9°
C24	C25	H24	90.0°	120.0°
C25	C26	C21	90.0°	120.0°
C26	C25	H24	90.0°	120.0°
C25	C26	H25	90.0°	120.0°
C21	C26	H25	90.0°	120.0°
C24	C27	H26	90.0°	109.4°
C24	C27	H27	90.0°	109.5°
C24	C27	H28	90.0°	109.5°
H20	C20	H21	90.0°	109.5°
H26	C27	H27	90.0°	109.5°
H26	C27	H28	90.0°	109.5°
H27	C27	H28	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C14	N3	C11	179.9°	179.9°
O2	C14	N3	C15	179.9°	179.4°
O2	C14	C11	C12	160.9°	150.9°
O2	C14	C11	N2	73.2°	89.2°
O2	C14	N3	H2	0.1°	0.3°
O2	C14	C11	H10	43.6°	30.9°
O1	C15	N3	C14	179.6°	179.5°
O1	C15	N3	C13	179.2°	180.0°
O1	C15	C13	C12	160.4°	150.9°
O1	C15	N3	H2	0.4°	0.2°
O1	C15	C13	H6	79.1°	89.2°
O1	C15	C13	H7	39.9°	30.9°
C14	N3	C15	H2	180.0°	179.7°
C14	N3	C15	C13	0.4°	0.5°
N3	C14	C11	C12	19.0°	29.0°
N3	C14	C11	N2	106.9°	90.9°
N3	C14	C11	H10	136.3°	149.0°
C15	N3	C14	C11	0.2°	0.5°
N3	C15	C13	C12	20.4°	29.1°
N3	C15	C13	H6	100.1°	90.8°
N3	C15	C13	H7	140.9°	149.1°
C14	C11	C12	N2	123.6°	119.9°
C14	C11	C12	H10	117.4°	120.0°
C14	C11	N2	H10	116.6°	120.2°
C14	C11	C12	C13	38.1°	55.6°
C14	C11	N2	C10	35.1°	174.2°
C14	C11	N2	C16	142.7°	6.0°
C11	C14	N3	H2	179.8°	179.8°
C14	C11	C12	H11	82.7°	175.3°
C14	C11	C12	H12	158.9°	64.2°
C15	C13	C12	C11	39.4°	55.6°
C15	C13	C12	H6	120.5°	119.9°
C15	C13	C12	H7	120.5°	120.0°
C13	C15	N3	H2	179.6°	179.8°
C15	C13	H6	H7	118.4°	120.1°
C15	C13	C12	H11	81.4°	175.4°
C15	C13	C12	H12	160.2°	64.1°
C12	C11	N2	H10	118.8°	120.1°
C11	C12	C13	H11	120.8°	119.8°
C11	C12	C13	H12	120.8°	119.7°
C12	C11	N2	C10	89.4°	66.2°
C12	C11	N2	C16	92.8°	113.7°
C11	C12	C13	H6	81.1°	64.3°
C11	C12	C13	H7	159.9°	175.6°
C11	C12	H11	H12	117.4°	120.4°
N2	C11	C12	C13	85.5°	64.3°
C11	N2	C10	C16	178.3°	179.9°
C11	N2	C10	O4	1.4°	0.2°
C11	N2	C10	C9	179.3°	179.9°
C11	N2	C16	O3	1.8°	0.2°
C11	N2	C16	C8	179.0°	179.8°
N2	C11	C12	H11	153.7°	55.5°
N2	C11	C12	H12	35.4°	176.0°
C12	C13	H6	H7	118.3°	120.2°
C13	C12	C11	H10	155.5°	175.6°
C13	C12	H11	H12	117.4°	120.4°
N2	C10	O4	C9	179.3°	179.8°
C10	N2	C16	O3	180.0°	179.9°
C10	N2	C16	C8	0.8°	0.1°
N2	C10	C9	C8	0.7°	0.2°
C10	N2	C11	H10	151.7°	54.0°
N2	C10	C9	H19	179.3°	179.9°
C16	N2	C10	O4	179.7°	179.9°
C16	N2	C10	C9	1.0°	0.0°
N2	C16	O3	C8	179.0°	180.0°
N2	C16	C8	C9	0.4°	0.2°
N2	C16	C8	N1	176.1°	179.9°
C16	N2	C11	H10	26.1°	126.2°
O4	C10	C9	C8	179.9°	180.0°
O4	C10	C9	H19	0.0°	0.1°
C10	C9	C8	C16	0.2°	0.2°
C10	C9	C8	H19	180.0°	179.9°
C10	C9	C8	N1	174.7°	179.9°
O3	C16	C8	C9	179.5°	179.8°
O3	C16	C8	N1	4.8°	0.1°
C16	C8	C9	N1	174.9°	179.7°
C16	C8	N1	C7	163.8°	174.5°
C16	C8	N1	H1	16.2°	5.8°
C16	C8	C9	H19	179.9°	179.9°
C9	C8	N1	C7	10.2°	5.1°
C9	C8	N1	H1	169.8°	174.5°
C8	N1	C7	H1	180.0°	179.6°
C8	N1	C7	C17	9.5°	145.7°
C8	N1	C7	C6	167.1°	34.4°
N1	C8	C9	H19	5.2°	0.2°
N1	C7	C17	C6	176.7°	179.9°
N1	C7	C17	C3	175.3°	179.8°
N1	C7	C6	C5	176.5°	180.0°
N1	C7	C6	H5	3.4°	0.1°
N1	C7	C17	H8	4.7°	0.1°
C18	C1	C3	C17	5.3°	95.4°
C18	C1	C3	C2	125.7°	120.0°
C18	C1	C3	N4	61.4°	120.0°
C18	C1	C2	N4	60.9°	120.0°
C18	C1	C3	C4	171.4°	85.1°
C1	C18	H13	H14	120.0°	120.0°
C1	C18	H13	H15	120.0°	120.0°
C1	C18	H14	H15	120.0°	120.0°
C18	C1	C2	H16	180.0°	180.0°
C18	C1	C2	H17	60.0°	60.0°
C18	C1	C2	H18	60.0°	60.0°
C18	C1	N4	C19	90.0°	58.1°
C18	C1	N4	H9	90.0°	122.0°
C7	C17	C3	H8	180.0°	179.7°
C7	C17	C3	C1	178.6°	180.0°
C7	C17	C3	C4	1.9°	0.6°
C17	C7	C6	C5	0.4°	0.1°
C17	C7	N1	H1	170.5°	33.9°
C17	C7	C6	H5	179.6°	180.0°
C6	C7	C17	C3	1.4°	0.3°
C7	C6	C5	H5	180.0°	179.9°
C7	C6	C5	C4	0.1°	0.1°
C6	C7	N1	H1	12.9°	145.9°
C7	C6	C5	H4	179.9°	180.0°
C6	C7	C17	H8	178.6°	180.0°
C17	C3	C1	C4	176.7°	179.5°
C17	C3	C1	C2	120.3°	144.6°
C17	C3	C4	C5	1.3°	0.5°
C17	C3	C4	H3	178.7°	179.7°
C17	C3	C1	N4	66.7°	24.6°
C3	C1	C2	N4	170.2°	120.0°
C1	C3	C4	C5	178.1°	180.0°
C1	C3	C4	H3	1.9°	0.2°
C1	C3	C17	H8	1.4°	0.3°
C3	C1	C18	H13	180.0°	60.0°
C3	C1	C18	H14	60.0°	180.0°
C3	C1	C18	H15	60.0°	60.0°
C3	C1	C2	H16	51.1°	60.0°
C3	C1	C2	H17	171.1°	180.0°
C3	C1	C2	H18	68.9°	60.1°
C3	C1	N4	C19	90.0°	178.1°
C3	C1	N4	H9	90.0°	2.0°
C2	C1	C3	C4	63.0°	34.9°
C2	C1	C18	H13	53.3°	60.0°
C2	C1	C18	H14	173.2°	60.0°
C2	C1	C18	H15	66.8°	180.0°
C1	C2	H16	H17	120.0°	120.0°
C1	C2	H16	H18	120.0°	120.0°
C1	C2	H17	H18	120.0°	119.9°
C2	C1	N4	C19	90.0°	62.0°
C2	C1	N4	H9	90.0°	117.9°
C3	C4	C5	C6	0.4°	0.3°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	H4	179.6°	179.8°
C4	C3	C17	H8	178.1°	179.7°
C4	C3	C1	N4	110.0°	154.9°
C6	C5	C4	H4	180.0°	179.9°
C6	C5	C4	H3	179.7°	180.0°
C4	C5	C6	H5	179.9°	180.0°
H3	C4	C5	H4	0.4°	0.1°
H4	C5	C6	H5	0.1°	0.1°
H6	C13	C12	H11	158.0°	55.5°
H6	C13	C12	H12	39.7°	176.0°
H7	C13	C12	H11	39.1°	64.6°
H7	C13	C12	H12	79.2°	55.8°
H10	C11	C12	H11	34.6°	64.7°
H10	C11	C12	H12	83.7°	55.8°
H13	C18	H14	H15	120.0°	119.9°
H13	C18	C1	N4	81.4°	179.9°
H14	C18	C1	N4	38.6°	60.0°
H15	C18	C1	N4	158.5°	60.0°
H16	C2	H17	H18	120.0°	120.0°
H16	C2	C1	N4	119.1°	60.0°
H17	C2	C1	N4	0.9°	60.0°
H18	C2	C1	N4	120.9°	180.0°
C1	N4	C19	H9	90.0°	179.9°
C1	N4	C19	C20	90.0°	180.0°
C1	N4	C19	O5	90.0°	0.1°
N4	C19	C20	O5	90.0°	179.9°
N4	C19	C20	N5	90.0°	180.0°
N4	C19	C20	H20	90.0°	60.1°
N4	C19	C20	H21	90.0°	60.0°
C19	C20	N5	H20	90.0°	120.0°
C19	C20	N5	H21	90.0°	120.0°
C19	C20	N5	C21	90.0°	180.0°
C20	C19	N4	H9	90.0°	0.1°
C19	C20	H20	H21	90.0°	120.0°
C19	C20	N5	H22	90.0°	0.0°
O5	C19	C20	N5	90.0°	0.1°
O5	C19	N4	H9	90.0°	180.0°
O5	C19	C20	H20	90.0°	120.1°
O5	C19	C20	H21	90.0°	119.9°
C20	N5	C21	H22	90.0°	180.0°
C20	N5	C21	C22	90.0°	180.0°
C20	N5	C21	C26	90.0°	0.3°
N5	C20	H20	H21	90.0°	120.0°
N5	C21	C22	C26	90.0°	179.7°
N5	C21	C22	C23	90.0°	179.9°
N5	C21	C26	C25	90.0°	179.8°
C21	N5	C20	H20	90.0°	60.0°
C21	N5	C20	H21	90.0°	60.0°
N5	C21	C22	H23	90.0°	0.1°
N5	C21	C26	H25	90.0°	0.2°
C21	C22	C23	H23	90.0°	180.0°
C21	C22	C23	C24	90.0°	0.0°
C22	C21	C26	C25	90.0°	0.5°
C21	C22	C23	CL1	90.0°	180.0°
C22	C21	N5	H22	90.0°	0.0°
C22	C21	C26	H25	90.0°	180.0°
C22	C23	C24	CL1	90.0°	179.9°
C22	C23	C24	C25	90.0°	0.0°
C23	C22	C21	C26	90.0°	0.2°
C22	C23	C24	C27	90.0°	179.9°
C23	C24	C25	C27	90.0°	180.0°
C23	C24	C25	C26	90.0°	0.3°
C24	C23	C22	H23	90.0°	180.0°
C23	C24	C25	H24	90.0°	180.0°
C23	C24	C27	H26	90.0°	90.0°
C23	C24	C27	H27	90.0°	150.0°
C23	C24	C27	H28	90.0°	30.0°
C24	C25	C26	H24	90.0°	179.7°
C24	C25	C26	C21	90.0°	0.5°
C25	C24	C23	CL1	90.0°	179.9°
C24	C25	C26	H25	90.0°	179.9°
C25	C24	C27	H26	90.0°	90.0°
C25	C24	C27	H27	90.0°	30.0°
C25	C24	C27	H28	90.0°	150.0°
C25	C26	C21	H25	90.0°	179.5°
C26	C25	C24	C27	90.0°	179.8°
C26	C21	N5	H22	90.0°	179.7°
C26	C21	C22	H23	90.0°	179.8°
C21	C26	C25	H24	90.0°	179.7°
C27	C24	C23	CL1	90.0°	0.0°
C27	C24	C25	H24	90.0°	0.0°
C24	C27	H26	H27	90.0°	120.0°
C24	C27	H26	H28	90.0°	120.0°
C24	C27	H27	H28	90.0°	120.0°
CL1	C23	C22	H23	90.0°	0.0°
H20	C20	N5	H22	90.0°	120.0°
H21	C20	N5	H22	90.0°	120.0°
H24	C25	C26	H25	90.0°	0.2°
H26	C27	H27	H28	90.0°	120.0°

Release date:	2026-06-17
Definition date:	2025-09-22
Last modified:	2026-06-12
Release status:	REL
Processing site:	PDBE
Derived from:	9SQ6