A1AET

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C23	doub	1.37Å	1.38Å	Aromatic
C22	C17	sing	1.40Å	1.40Å	Aromatic
O6	C1	doub	1.21Å	1.24Å
C23	C24	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.47Å	1.42Å
C16	C15	doub	1.37Å	1.37Å
C17	C18	doub	1.41Å	1.39Å	Aromatic
C1	O7	sing	1.35Å	1.24Å
C1	C3	sing	1.48Å	1.51Å
C24	C25	doub	1.38Å	1.37Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C15	N14	sing	1.40Å	1.42Å
C15	C20	sing	1.47Å	1.41Å
N14	C12	sing	1.35Å	1.35Å
C18	C25	sing	1.39Å	1.39Å	Aromatic
C18	O19	sing	1.35Å	1.38Å
C3	C4	sing	1.40Å	1.39Å	Aromatic
C12	C7	sing	1.48Å	1.50Å
C12	O13	doub	1.22Å	1.23Å
C7	C6	doub	1.40Å	1.39Å	Aromatic
C20	O19	sing	1.35Å	1.37Å
C20	O21	doub	1.22Å	1.21Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C5	S2	sing	1.76Å	1.75Å
S2	O4	doub	1.42Å	1.42Å
S2	O3	doub	1.42Å	1.42Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
N14	HN14	sing	0.97Å	1.00Å
O7	H5	sing	0.97Å	0.95Å
S2	F1	sing	1.61Å	1.92Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C22	C17	120.2°	119.7°
C22	C23	C24	120.4°	120.6°
C23	C22	H22	119.9°	120.2°
C22	C23	H23	119.8°	119.7°
C22	C17	C16	124.0°	120.9°
C22	C17	C18	117.7°	119.9°
C17	C22	H22	119.9°	120.1°
O6	C1	O7	124.1°	120.0°
O6	C1	C3	118.9°	120.0°
C23	C24	C25	120.7°	120.6°
C23	C24	H24	119.6°	119.7°
C24	C23	H23	119.8°	119.7°
C17	C16	C15	120.7°	117.3°
C16	C17	C18	118.3°	119.2°
C17	C16	H16	119.7°	121.4°
C16	C15	N14	123.7°	121.3°
C16	C15	C20	120.4°	117.3°
C15	C16	H16	119.7°	121.3°
C17	C18	C25	122.5°	119.4°
C17	C18	O19	120.1°	119.8°
O7	C1	C3	116.9°	119.9°
C1	O7	H5	109.5°	116.9°
C1	C3	C2	122.1°	120.1°
C1	C3	C4	118.1°	120.0°
C24	C25	C18	118.4°	119.9°
C25	C24	H24	119.6°	119.7°
C24	C25	H25	120.8°	120.1°
C3	C2	C7	120.5°	119.7°
C2	C3	C4	119.8°	119.8°
C3	C2	H2	119.8°	120.2°
C2	C7	C12	129.1°	120.1°
C2	C7	C6	118.8°	119.9°
C7	C2	H2	119.8°	120.1°
N14	C15	C20	115.9°	121.4°
C15	N14	C12	123.7°	120.0°
C15	N14	HN14	118.2°	120.1°
C15	C20	O19	118.4°	118.3°
C15	C20	O21	125.1°	120.9°
N14	C12	C7	118.6°	120.0°
N14	C12	O13	121.5°	120.0°
C12	N14	HN14	118.2°	120.0°
C25	C18	O19	117.4°	120.8°
C18	C25	H25	120.8°	120.0°
C18	O19	C20	122.1°	116.2°
C3	C4	C5	119.6°	120.2°
C3	C4	H4	120.2°	119.9°
C7	C12	O13	119.9°	120.0°
C12	C7	C6	112.1°	120.1°
C7	C6	C5	120.8°	120.1°
C7	C6	H6	119.6°	120.0°
O19	C20	O21	116.4°	120.8°
C4	C5	C6	120.5°	120.3°
C4	C5	S2	120.8°	119.9°
C5	C4	H4	120.2°	119.9°
C6	C5	S2	118.6°	119.8°
C5	C6	H6	119.6°	119.9°
C5	S2	O4	111.8°	106.4°
C5	S2	O3	108.5°	106.4°
C5	S2	F1	93.7°	107.2°
O4	S2	O3	120.0°	123.1°
O4	S2	F1	104.9°	106.4°
O3	S2	F1	114.9°	106.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C22	C17	H22	180.0°	180.0°
C22	C23	C24	H23	180.0°	180.0°
C23	C22	C17	C16	179.9°	179.4°
C23	C22	C17	C18	0.1°	0.2°
C22	C23	C24	C25	0.2°	0.0°
C22	C23	C24	H24	179.8°	179.9°
C17	C22	C23	C24	0.2°	0.0°
C22	C17	C16	C18	180.0°	179.6°
C22	C17	C16	C15	178.6°	166.6°
C22	C17	C18	C25	0.4°	0.3°
C22	C17	C18	O19	179.6°	179.6°
C22	C17	C16	H16	1.4°	13.4°
C17	C22	C23	H23	179.8°	180.0°
O6	C1	O7	C3	176.2°	180.0°
O6	C1	C3	C2	9.3°	180.0°
O6	C1	C3	C4	171.3°	0.5°
O6	C1	O7	H5	0.0°	0.1°
C23	C24	C25	H24	180.0°	180.0°
C23	C24	C25	C18	0.0°	0.1°
C24	C23	C22	H22	179.8°	179.9°
C23	C24	C25	H25	180.0°	180.0°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	N14	179.1°	180.0°
C17	C16	C15	C20	0.9°	0.2°
C16	C17	C18	C25	179.6°	179.4°
C16	C17	C18	O19	0.4°	0.8°
C16	C17	C22	H22	0.1°	0.6°
C15	C16	C17	C18	1.4°	13.0°
C16	C15	N14	C20	178.3°	179.8°
C16	C15	N14	C12	129.2°	122.7°
C16	C15	C20	O19	0.6°	27.2°
C16	C15	C20	O21	178.0°	152.7°
C16	C15	N14	HN14	50.9°	57.3°
C17	C18	C25	C24	0.3°	0.2°
C17	C18	C25	O19	180.0°	179.8°
C17	C18	O19	C20	1.1°	28.0°
C18	C17	C22	H22	179.9°	179.8°
C18	C17	C16	H16	178.6°	166.9°
C17	C18	C25	H25	179.7°	179.9°
O7	C1	C3	C2	167.1°	0.0°
O7	C1	C3	C4	12.3°	179.5°
C1	C3	C2	C4	179.4°	179.5°
C1	C3	C2	C7	178.7°	180.0°
C1	C3	C4	C5	179.6°	180.0°
C1	C3	C4	H4	0.4°	0.3°
C1	C3	C2	H2	1.3°	0.5°
C3	C1	O7	H5	176.2°	180.0°
C24	C25	C18	H25	180.0°	179.9°
C24	C25	C18	O19	179.6°	179.6°
C25	C24	C23	H23	179.8°	179.9°
C3	C2	C7	H2	180.0°	179.5°
C3	C2	C7	C12	178.4°	179.7°
C3	C2	C7	C6	0.6°	0.3°
C2	C3	C4	C5	1.0°	0.5°
C2	C3	C4	H4	179.0°	179.8°
C2	C7	C12	N14	34.4°	0.0°
C7	C2	C3	C4	0.7°	0.5°
C2	C7	C12	C6	179.1°	179.9°
C2	C7	C12	O13	146.9°	180.0°
C2	C7	C6	C5	1.1°	0.0°
C2	C7	C6	H6	178.9°	180.0°
C15	N14	C12	HN14	180.0°	180.0°
C15	N14	C12	C7	172.5°	175.1°
C15	N14	C12	O13	6.1°	5.0°
N14	C15	C20	O19	177.8°	152.6°
N14	C15	C20	O21	0.4°	27.5°
N14	C15	C16	H16	0.8°	0.1°
C20	C15	N14	C12	52.5°	57.1°
C15	C20	O19	C18	1.6°	41.6°
C15	C20	O19	O21	177.6°	180.0°
C20	C15	C16	H16	179.1°	179.7°
C20	C15	N14	HN14	127.4°	122.9°
N14	C12	C7	O13	178.7°	180.0°
N14	C12	C7	C6	146.5°	180.0°
C25	C18	O19	C20	178.9°	152.1°
C18	C25	C24	H24	180.0°	180.0°
C18	O19	C20	O21	179.2°	138.4°
O19	C18	C25	H25	0.4°	0.3°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	2.7°	0.2°
C3	C4	C5	S2	178.0°	179.8°
C4	C3	C2	H2	179.3°	180.0°
C12	C7	C6	C5	179.7°	180.0°
C12	C7	C6	H6	0.3°	0.0°
C12	C7	C2	H2	1.6°	0.2°
C7	C12	N14	HN14	7.5°	5.0°
O13	C12	C7	C6	32.2°	0.1°
O13	C12	N14	HN14	173.9°	175.0°
C7	C6	C5	C4	2.7°	0.0°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	S2	178.2°	180.0°
C6	C7	C2	H2	179.4°	179.7°
C4	C5	C6	S2	175.5°	180.0°
C4	C5	S2	O4	24.9°	90.0°
C4	C5	S2	O3	159.5°	42.9°
C4	C5	C6	H6	177.2°	180.0°
C4	C5	S2	F1	82.7°	156.5°
C6	C5	S2	O4	159.6°	90.0°
C6	C5	S2	O3	25.1°	137.1°
C6	C5	C4	H4	177.3°	180.0°
C6	C5	S2	F1	92.7°	23.5°
C5	S2	O4	O3	128.8°	122.9°
C5	S2	O4	F1	100.3°	114.1°
C5	S2	O3	F1	103.3°	114.1°
S2	C5	C4	H4	2.0°	0.1°
S2	C5	C6	H6	1.8°	0.0°
O4	S2	O3	F1	126.5°	123.0°
H22	C22	C23	H23	0.2°	0.0°
H24	C24	C23	H23	0.2°	0.1°
H24	C24	C25	H25	0.0°	0.1°

Release date:	2025-04-30
Definition date:	2024-02-15
Last modified:	2025-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	8W11