A1JEE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O5	C15	sing	1.43Å	1.45Å
C8	C9	doub	1.38Å	1.35Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C9	N2	sing	1.32Å	1.37Å	Aromatic
O4	C14	sing	1.43Å	1.44Å
C15	C14	sing	1.53Å	1.56Å
C15	C10	sing	1.53Å	1.54Å
C7	C6	doub	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.53Å	1.52Å
N2	C10	sing	1.46Å	1.48Å
N2	C16	doub	1.32Å	1.39Å	Aromatic
C10	O1	sing	1.43Å	1.42Å
C6	C16	sing	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.51Å	1.53Å
C13	O3	sing	1.43Å	1.43Å
C13	C11	sing	1.53Å	1.54Å
C5	C4	sing	1.54Å	1.55Å
C5	N1	sing	1.48Å	1.49Å
O1	C11	sing	1.43Å	1.44Å
C4	C3	sing	1.55Å	1.53Å
C11	C12	sing	1.53Å	1.52Å
C1	N1	sing	1.47Å	1.47Å
N1	C2	sing	1.48Å	1.47Å
C3	C2	sing	1.55Å	1.52Å
C12	O2	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
O2	H4	sing	0.97Å	0.95Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
O3	H12	sing	0.97Å	0.95Å
O4	H13	sing	0.97Å	0.95Å
O5	H14	sing	0.97Å	0.95Å
C7	H16	sing	1.08Å	1.08Å
C8	H17	sing	1.08Å	1.08Å
C9	H18	sing	1.08Å	1.08Å
C10	H19	sing	1.09Å	1.10Å
C11	H20	sing	1.09Å	1.10Å
C12	H21	sing	1.09Å	1.10Å
C12	H22	sing	1.09Å	1.10Å
C13	H23	sing	1.09Å	1.10Å
C14	H24	sing	1.09Å	1.10Å
C15	H25	sing	1.09Å	1.10Å
C16	H26	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	C15	C14	110.2°	109.5°
O5	C15	C10	109.4°	109.5°
C15	O5	H14	109.5°	114.0°
O5	C15	H25	109.0°	109.5°
C9	C8	C7	119.9°	119.2°
C8	C9	N2	121.1°	120.8°
C9	C8	H17	120.0°	120.4°
C8	C9	H18	119.4°	119.6°
C8	C7	C6	120.5°	118.4°
C8	C7	H16	119.7°	120.8°
C7	C8	H17	120.0°	120.4°
C9	N2	C10	119.0°	119.1°
C9	N2	C16	119.9°	121.7°
N2	C9	H18	119.5°	119.6°
O4	C14	C15	113.8°	109.5°
O4	C14	C13	105.2°	109.6°
C14	O4	H13	109.5°	114.0°
O4	C14	H24	109.3°	109.5°
C14	C15	C10	112.6°	109.1°
C15	C14	C13	112.5°	109.0°
C15	C14	H24	107.8°	109.6°
C14	C15	H25	107.6°	109.5°
C15	C10	N2	111.2°	109.5°
C15	C10	O1	113.0°	109.4°
C15	C10	H19	108.3°	109.5°
C10	C15	H25	107.9°	109.6°
C7	C6	C16	118.5°	119.2°
C7	C6	C5	119.6°	120.5°
C6	C7	H16	119.7°	120.8°
C14	C13	O3	105.2°	109.5°
C14	C13	C11	110.9°	109.2°
C14	C13	H23	108.2°	109.6°
C13	C14	H24	108.2°	109.6°
C10	N2	C16	121.0°	119.2°
N2	C10	O1	105.3°	109.5°
N2	C10	H19	109.1°	109.5°
N2	C16	C6	120.1°	120.8°
N2	C16	H26	120.0°	119.6°
C10	O1	C11	113.6°	114.1°
O1	C10	H19	109.9°	109.5°
C16	C6	C5	121.9°	120.4°
C6	C16	H26	120.0°	119.6°
C6	C5	C4	114.0°	109.9°
C6	C5	N1	114.3°	109.9°
C6	C5	H11	107.8°	110.0°
O3	C13	C11	114.8°	109.5°
C13	O3	H12	109.5°	114.0°
O3	C13	H23	109.4°	109.5°
C13	C11	O1	111.1°	109.4°
C13	C11	C12	113.6°	109.5°
C13	C11	H20	108.5°	109.4°
C11	C13	H23	108.1°	109.6°
C4	C5	N1	104.6°	107.2°
C5	C4	C3	105.4°	103.0°
C5	C4	H9	110.5°	110.7°
C5	C4	H10	110.5°	110.8°
C4	C5	H11	107.6°	109.9°
C5	N1	C1	114.5°	111.0°
C5	N1	C2	104.7°	108.4°
N1	C5	H11	108.2°	109.9°
O1	C11	C12	105.0°	109.5°
O1	C11	H20	109.8°	109.5°
C4	C3	C2	104.8°	101.6°
C4	C3	H7	110.6°	111.0°
C4	C3	H8	110.6°	111.0°
C3	C4	H9	110.4°	110.7°
C3	C4	H10	110.5°	110.7°
C11	C12	O2	113.1°	109.5°
C12	C11	H20	108.7°	109.5°
C11	C12	H21	108.5°	109.4°
C11	C12	H22	108.6°	109.5°
C1	N1	C2	115.1°	111.1°
N1	C1	H1	109.5°	109.5°
N1	C1	H2	109.4°	109.5°
N1	C1	H3	109.5°	109.5°
N1	C2	C3	104.4°	104.9°
N1	C2	H5	110.7°	110.4°
N1	C2	H6	110.7°	110.3°
C3	C2	H5	110.7°	110.4°
C3	C2	H6	110.7°	110.4°
C2	C3	H7	110.6°	111.0°
C2	C3	H8	110.6°	111.0°
C12	O2	H4	109.5°	114.0°
O2	C12	H21	108.6°	109.5°
O2	C12	H22	108.6°	109.5°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C2	H6	109.5°	110.3°
H7	C3	H8	109.5°	110.9°
H9	C4	H10	109.5°	110.6°
H21	C12	H22	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	C15	C14	O4	75.3°	63.2°
O5	C15	C14	C10	122.5°	119.9°
O5	C15	C14	H25	118.8°	120.1°
O5	C15	C10	H25	118.5°	120.2°
O5	C15	C14	C13	165.2°	176.9°
O5	C15	C10	N2	72.5°	62.5°
O5	C15	C10	O1	169.4°	177.5°
O5	C15	C10	H19	47.3°	57.5°
O5	C15	C14	H24	46.1°	57.0°
C9	C8	C7	H17	180.0°	180.0°
C8	C9	N2	H18	180.0°	179.9°
C9	C8	C7	C6	0.7°	0.0°
C8	C9	N2	C10	178.5°	180.0°
C8	C9	N2	C16	0.6°	0.0°
C9	C8	C7	H16	179.3°	179.9°
C7	C8	C9	N2	0.6°	0.0°
C8	C7	C6	H16	180.0°	179.9°
C8	C7	C6	C16	0.6°	0.0°
C8	C7	C6	C5	178.9°	179.7°
C7	C8	C9	H18	179.4°	180.0°
C9	N2	C10	C15	88.6°	80.0°
C9	N2	C10	C16	177.9°	179.9°
C9	N2	C10	O1	148.7°	40.0°
C9	N2	C16	C6	0.6°	0.0°
N2	C9	C8	H17	179.4°	179.9°
C9	N2	C10	H19	30.8°	160.0°
C9	N2	C16	H26	179.4°	179.8°
O4	C14	C15	C13	119.5°	119.9°
O4	C14	C15	H24	121.4°	120.2°
O4	C14	C15	C10	162.2°	176.8°
O4	C14	C13	H24	116.7°	120.2°
O4	C14	C13	O3	63.6°	63.3°
O4	C14	C13	C11	171.7°	176.8°
O4	C14	C13	H23	53.3°	56.9°
O4	C14	C15	H25	43.5°	56.9°
C14	C15	C10	H25	118.6°	119.9°
C15	C14	C13	H24	118.9°	120.0°
C14	C15	C10	N2	164.6°	177.6°
C14	C15	C10	O1	46.4°	57.6°
C15	C14	C13	O3	172.0°	176.9°
C15	C14	C13	C11	47.3°	57.0°
C15	C14	O4	H13	180.0°	179.6°
C14	C15	O5	H14	180.0°	60.0°
C14	C15	C10	H19	75.6°	62.4°
C15	C14	C13	H23	71.1°	63.0°
C10	C15	C14	C13	42.8°	57.0°
C15	C10	N2	O1	122.8°	119.9°
C15	C10	N2	H19	119.3°	120.0°
C15	C10	N2	C16	89.3°	100.1°
C15	C10	O1	H19	121.1°	120.0°
C15	C10	O1	C11	56.6°	61.2°
C10	C15	O5	H14	55.7°	179.7°
C10	C15	C14	H24	76.4°	62.9°
C7	C6	C16	N2	0.6°	0.0°
C7	C6	C16	C5	178.2°	179.7°
C7	C6	C5	C4	142.2°	80.3°
C7	C6	C5	N1	97.6°	37.5°
C7	C6	C5	H11	22.8°	158.5°
C6	C7	C8	H17	179.3°	180.0°
C7	C6	C16	H26	179.4°	179.8°
C14	C13	O3	C11	122.3°	119.7°
C14	C13	O3	H23	116.1°	120.1°
C14	C13	C11	H23	118.5°	120.0°
C14	C13	C11	O1	55.9°	57.6°
C14	C13	C11	C12	174.1°	177.6°
C14	C13	O3	H12	180.0°	60.3°
C13	C14	O4	H13	56.5°	60.0°
C14	C13	C11	H20	64.9°	62.4°
C13	C14	C15	H25	76.0°	63.0°
N2	C10	O1	H19	117.3°	120.0°
C10	N2	C16	C6	178.5°	180.0°
N2	C10	O1	C11	178.2°	178.8°
C10	N2	C9	H18	1.5°	0.1°
N2	C10	C15	H25	46.0°	57.7°
C10	N2	C16	H26	1.5°	0.2°
C16	N2	C10	O1	33.5°	140.0°
N2	C16	C6	H26	180.0°	179.8°
N2	C16	C6	C5	178.8°	179.7°
C16	N2	C9	H18	179.4°	180.0°
C16	N2	C10	H19	151.4°	19.9°
C10	O1	C11	C13	61.4°	61.1°
C10	O1	C11	C12	175.3°	178.8°
C10	O1	C11	H20	58.6°	58.8°
O1	C10	C15	H25	72.2°	62.3°
C16	C6	C5	C4	36.0°	100.0°
C16	C6	C5	N1	84.2°	142.2°
C16	C6	C5	H11	155.3°	21.1°
C16	C6	C7	H16	179.3°	179.9°
C6	C5	C4	N1	125.5°	119.4°
C6	C5	C4	H11	119.5°	121.2°
C6	C5	N1	H11	120.2°	121.2°
C6	C5	C4	C3	140.7°	141.7°
C6	C5	N1	C1	72.9°	119.3°
C6	C5	N1	C2	160.2°	118.4°
C6	C5	C4	H9	21.4°	100.0°
C6	C5	C4	H10	99.9°	23.2°
C5	C6	C7	H16	1.1°	0.4°
C5	C6	C16	H26	1.2°	0.1°
O3	C13	C11	H23	122.4°	120.1°
O3	C13	C11	O1	175.1°	177.5°
O3	C13	C11	C12	66.8°	62.5°
O3	C13	C11	H20	54.3°	57.5°
O3	C13	C14	H24	53.1°	56.9°
C13	C11	O1	C12	123.3°	120.0°
C13	C11	O1	H20	120.1°	119.9°
C13	C11	C12	H20	121.0°	120.0°
C13	C11	C12	O2	65.3°	175.1°
C11	C13	O3	H12	57.8°	179.9°
C13	C11	C12	H21	174.2°	64.9°
C13	C11	C12	H22	55.3°	55.0°
C11	C13	C14	H24	71.6°	63.0°
C4	C5	N1	H11	114.5°	119.4°
C5	C4	C3	H9	119.4°	118.4°
C5	C4	C3	H10	119.3°	118.6°
C4	C5	N1	C1	161.7°	121.3°
C4	C5	N1	C2	34.9°	1.0°
C5	C4	C3	C2	9.2°	35.7°
C5	C4	C3	H7	110.1°	82.5°
C5	C4	C3	H8	128.4°	153.7°
C5	C4	H9	H10	121.9°	123.3°
N1	C5	C4	C3	15.2°	22.3°
C5	N1	C1	C2	121.3°	120.7°
C5	N1	C2	C3	41.1°	24.2°
C5	N1	C1	H1	180.0°	60.0°
C5	N1	C1	H2	60.0°	180.0°
C5	N1	C1	H3	60.0°	60.0°
C5	N1	C2	H5	78.1°	94.8°
C5	N1	C2	H6	160.3°	143.0°
N1	C5	C4	H9	104.2°	140.6°
N1	C5	C4	H10	134.5°	96.2°
O1	C11	C12	H20	117.4°	120.1°
O1	C11	C12	O2	56.3°	65.0°
C11	O1	C10	H19	64.5°	58.8°
O1	C11	C12	H21	64.2°	55.0°
O1	C11	C12	H22	176.9°	175.0°
O1	C11	C13	H23	62.6°	62.4°
C4	C3	C2	N1	30.8°	37.2°
C4	C3	C2	H7	119.3°	118.1°
C4	C3	C2	H8	119.3°	118.1°
C4	C3	C2	H5	88.4°	81.8°
C4	C3	C2	H6	150.0°	156.0°
C4	C3	H7	H8	122.2°	123.9°
C3	C4	H9	H10	121.9°	123.1°
C3	C4	C5	H11	99.8°	97.1°
C11	C12	O2	H21	120.5°	120.0°
C11	C12	O2	H22	120.6°	120.1°
C11	C12	O2	H4	180.0°	180.0°
C11	C12	H21	H22	118.3°	120.0°
C12	C11	C13	H23	55.5°	57.6°
C1	N1	C2	C3	167.6°	98.1°
N1	C1	H1	H2	120.0°	120.0°
N1	C1	H1	H3	120.0°	120.0°
N1	C1	H2	H3	120.0°	120.0°
C1	N1	C2	H5	48.4°	143.0°
C1	N1	C2	H6	73.2°	20.8°
C1	N1	C5	H11	47.3°	1.8°
N1	C2	C3	H5	119.2°	118.9°
N1	C2	C3	H6	119.2°	118.8°
C2	N1	C1	H1	58.7°	179.3°
C2	N1	C1	H2	61.3°	59.3°
C2	N1	C1	H3	178.7°	60.7°
N1	C2	H5	H6	122.3°	122.2°
N1	C2	C3	H7	88.5°	81.0°
N1	C2	C3	H8	150.1°	155.3°
C2	N1	C5	H11	79.6°	120.5°
C3	C2	H5	H6	122.4°	122.3°
C2	C3	H7	H8	122.1°	123.8°
C2	C3	C4	H9	128.6°	154.1°
C2	C3	C4	H10	110.2°	82.9°
O2	C12	C11	H20	173.7°	55.1°
O2	C12	H21	H22	118.4°	120.1°
H1	C1	H2	H3	120.0°	120.0°
H4	O2	C12	H21	59.5°	60.1°
H4	O2	C12	H22	59.4°	59.9°
H5	C2	C3	H7	152.4°	160.1°
H5	C2	C3	H8	30.9°	36.3°
H6	C2	C3	H7	30.7°	37.9°
H6	C2	C3	H8	90.7°	85.9°
H7	C3	C4	H9	9.3°	35.9°
H7	C3	C4	H10	130.6°	159.0°
H8	C3	C4	H9	112.2°	87.9°
H8	C3	C4	H10	9.1°	35.2°
H9	C4	C5	H11	140.9°	21.2°
H10	C4	C5	H11	19.6°	144.4°
H12	O3	C13	H23	63.9°	59.8°
H13	O4	C14	H24	59.5°	60.2°
H14	O5	C15	H25	62.1°	60.1°
H16	C7	C8	H17	0.7°	0.0°
H17	C8	C9	H18	0.6°	0.0°
H19	C10	C15	H25	165.8°	177.7°
H20	C11	C12	H21	53.2°	175.1°
H20	C11	C12	H22	65.7°	65.0°
H20	C11	C13	H23	176.6°	177.6°
H23	C13	C14	H24	170.0°	177.0°
H24	C14	C15	H25	164.8°	177.1°

Release date:	2026-04-22
Definition date:	2025-06-03
Last modified:	2026-04-17
Release status:	REL
Processing site:	PDBE
Derived from:	9RDR