A1AV2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C2	C3	sing	1.51Å	1.51Å
C2	O1	sing	1.43Å	1.45Å
C3	C4	doub	1.39Å	1.39Å	Aromatic
C3	C7	sing	1.39Å	1.40Å	Aromatic
C4	CL1	sing	1.74Å	1.74Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	N1	doub	1.32Å	1.33Å	Aromatic
N1	C6	sing	1.32Å	1.33Å	Aromatic
C6	C7	doub	1.38Å	1.38Å	Aromatic
C7	CL2	sing	1.74Å	1.74Å
O1	C8	sing	1.36Å	1.37Å
C8	C9	doub	1.39Å	1.41Å	Aromatic
C8	C11	sing	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.37Å	1.38Å	Aromatic
C10	C13	doub	1.39Å	1.40Å	Aromatic
C11	C12	doub	1.40Å	1.40Å	Aromatic
C12	C13	sing	1.41Å	1.41Å	Aromatic
C12	C14	sing	1.47Å	1.43Å	Aromatic
C13	N2	sing	1.37Å	1.37Å	Aromatic
N2	N3	sing	1.40Å	1.36Å	Aromatic
N3	C14	doub	1.31Å	1.33Å	Aromatic
C14	C15	sing	1.48Å	1.48Å
C15	C16	doub	1.40Å	1.39Å	Aromatic
C15	C18	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C17	C19	doub	1.39Å	1.39Å	Aromatic
C18	N4	doub	1.32Å	1.35Å	Aromatic
N4	C19	sing	1.32Å	1.34Å	Aromatic
C19	N5	sing	1.39Å	1.41Å
N5	C20	sing	1.48Å	1.47Å
N5	C21	sing	1.48Å	1.47Å
C20	C22	sing	1.52Å	1.56Å
C21	C22	sing	1.52Å	1.55Å
C22	C23	sing	1.53Å	1.55Å
C22	C24	sing	1.53Å	1.55Å
C23	N6	sing	1.48Å	1.50Å
C24	N6	sing	1.48Å	1.50Å
N6	S1	sing	1.66Å	1.63Å
S1	C25	sing	1.81Å	1.76Å
S1	O2	doub	1.42Å	1.43Å
S1	O3	doub	1.42Å	1.43Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
N2	H10	sing	0.97Å	1.00Å
C16	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
C18	H13	sing	1.08Å	1.08Å
C20	H14	sing	1.09Å	1.10Å
C20	H15	sing	1.09Å	1.10Å
C21	H17	sing	1.09Å	1.10Å
C21	H16	sing	1.09Å	1.10Å
C23	H18	sing	1.09Å	1.10Å
C23	H19	sing	1.09Å	1.10Å
C24	H21	sing	1.09Å	1.10Å
C24	H20	sing	1.09Å	1.10Å
C25	H22	sing	1.09Å	1.10Å
C25	H23	sing	1.09Å	1.10Å
C25	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	110.9°	109.5°
C1	C2	O1	105.1°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H1	109.4°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	108.7°	109.5°
C3	C2	O1	113.8°	109.5°
C2	C3	C4	121.7°	120.8°
C2	C3	C7	122.1°	120.8°
C3	C2	H4	108.7°	109.5°
C2	O1	C8	120.2°	117.0°
O1	C2	H4	109.5°	109.5°
C4	C3	C7	116.2°	118.4°
C3	C4	CL1	121.4°	120.4°
C3	C4	C5	120.0°	119.2°
C3	C7	C6	120.2°	119.2°
C3	C7	CL2	121.6°	120.4°
CL1	C4	C5	118.7°	120.4°
C4	C5	N1	122.9°	120.7°
C4	C5	H5	118.5°	119.6°
C5	N1	C6	118.0°	121.8°
N1	C5	H5	118.6°	119.7°
N1	C6	C7	122.7°	120.8°
N1	C6	H6	118.7°	119.6°
C6	C7	CL2	118.2°	120.4°
C7	C6	H6	118.7°	119.6°
O1	C8	C9	115.4°	119.8°
O1	C8	C11	124.2°	119.8°
C9	C8	C11	120.5°	120.3°
C8	C9	C10	121.5°	120.7°
C8	C9	H7	119.3°	119.7°
C8	C11	C12	118.8°	119.5°
C8	C11	H9	120.6°	120.2°
C9	C10	C13	118.0°	120.1°
C9	C10	H8	121.0°	120.0°
C10	C9	H7	119.2°	119.6°
C10	C13	C12	121.6°	119.6°
C10	C13	N2	132.3°	133.6°
C13	C10	H8	121.0°	120.0°
C11	C12	C13	119.6°	119.8°
C11	C12	C14	134.6°	133.9°
C12	C11	H9	120.6°	120.3°
C13	C12	C14	105.7°	106.3°
C12	C13	N2	106.1°	106.8°
C12	C14	N3	109.0°	107.6°
C12	C14	C15	131.3°	126.2°
C13	N2	N3	111.3°	109.3°
C13	N2	H10	124.4°	125.3°
N2	N3	C14	108.0°	110.0°
N3	N2	H10	124.4°	125.4°
N3	C14	C15	119.7°	126.2°
C14	C15	C16	121.8°	120.4°
C14	C15	C18	121.1°	120.5°
C16	C15	C18	117.1°	119.1°
C15	C16	C17	120.4°	118.4°
C15	C16	H11	119.8°	120.8°
C15	C18	N4	123.0°	120.6°
C15	C18	H13	118.5°	119.7°
C16	C17	C19	119.0°	119.3°
C17	C16	H11	119.8°	120.8°
C16	C17	H12	120.5°	120.4°
C17	C19	N4	121.5°	120.9°
C17	C19	N5	121.7°	119.6°
C19	C17	H12	120.5°	120.4°
C18	N4	C19	119.1°	121.8°
N4	C18	H13	118.5°	119.7°
N4	C19	N5	116.8°	119.5°
C19	N5	C20	131.0°	111.0°
C19	N5	C21	128.4°	111.0°
C20	N5	C21	95.8°	88.2°
N5	C20	C22	87.3°	87.5°
N5	C20	H14	114.7°	113.5°
N5	C20	H15	114.7°	113.6°
N5	C21	C22	87.6°	87.6°
N5	C21	H17	114.7°	113.5°
N5	C21	H16	114.6°	113.5°
C20	C22	C21	89.2°	85.0°
C20	C22	C23	121.8°	122.1°
C20	C22	C24	119.2°	122.1°
C22	C20	H14	114.7°	113.6°
C22	C20	H15	114.7°	113.5°
C21	C22	C23	119.1°	122.2°
C21	C22	C24	121.1°	122.1°
C22	C21	H17	114.6°	113.6°
C22	C21	H16	114.6°	113.5°
C23	C22	C24	89.9°	87.6°
C22	C23	N6	88.2°	85.6°
C22	C23	H18	114.5°	113.8°
C22	C23	H19	114.5°	113.8°
C22	C24	N6	88.1°	85.6°
C22	C24	H21	114.5°	113.8°
C22	C24	H20	114.5°	113.9°
C23	N6	C24	93.8°	91.3°
C23	N6	S1	120.8°	134.3°
N6	C23	H18	114.5°	113.8°
N6	C23	H19	114.5°	113.9°
C24	N6	S1	122.8°	134.3°
N6	C24	H21	114.5°	113.8°
N6	C24	H20	114.5°	113.8°
N6	S1	C25	108.8°	104.5°
N6	S1	O2	108.0°	104.3°
N6	S1	O3	106.5°	104.3°
C25	S1	O2	106.7°	110.5°
C25	S1	O3	107.5°	110.5°
S1	C25	H22	109.5°	109.5°
S1	C25	H23	109.5°	109.4°
S1	C25	H24	109.5°	109.4°
O2	S1	O3	119.0°	121.0°
H2	C1	H1	109.5°	109.4°
H2	C1	H3	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H14	C20	H15	109.5°	112.8°
H17	C21	H16	109.5°	112.9°
H18	C23	H19	109.4°	113.1°
H21	C24	H20	109.5°	113.1°
H22	C25	H23	109.5°	109.6°
H22	C25	H24	109.5°	109.5°
H23	C25	H24	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	O1	118.2°	120.0°
C1	C2	C3	H4	119.5°	120.0°
C1	C2	O1	H4	116.6°	120.0°
C1	C2	C3	C4	75.1°	105.0°
C1	C2	C3	C7	105.3°	75.3°
C1	C2	O1	C8	170.1°	84.8°
C2	C1	H2	H1	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.1°
C3	C2	O1	H4	121.9°	120.0°
C2	C3	C4	C7	179.6°	179.8°
C2	C3	C4	CL1	0.2°	0.0°
C2	C3	C4	C5	179.6°	180.0°
C2	C3	C7	C6	179.5°	179.7°
C2	C3	C7	CL2	0.3°	0.0°
C3	C2	O1	C8	68.4°	155.3°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	60.0°	60.0°
C3	C2	C1	H3	60.0°	60.0°
O1	C2	C3	C4	43.1°	135.0°
O1	C2	C3	C7	136.5°	44.7°
C2	O1	C8	C9	178.0°	5.4°
C2	O1	C8	C11	2.5°	174.1°
O1	C2	C1	H2	56.6°	60.0°
O1	C2	C1	H1	176.6°	180.0°
O1	C2	C1	H3	63.4°	60.0°
C3	C4	CL1	C5	179.7°	180.0°
C3	C4	C5	N1	0.1°	0.0°
C4	C3	C7	C6	0.1°	0.5°
C4	C3	C7	CL2	179.9°	179.7°
C4	C3	C2	H4	165.4°	15.0°
C3	C4	C5	H5	179.9°	180.0°
C7	C3	C4	CL1	179.8°	179.7°
C7	C3	C4	C5	0.1°	0.2°
C3	C7	C6	N1	0.3°	0.6°
C3	C7	C6	CL2	179.8°	179.7°
C7	C3	C2	H4	14.2°	164.7°
C3	C7	C6	H6	179.7°	180.0°
CL1	C4	C5	N1	179.8°	180.0°
CL1	C4	C5	H5	0.1°	0.1°
C4	C5	N1	H5	180.0°	179.9°
C4	C5	N1	C6	0.2°	0.0°
C5	N1	C6	C7	0.3°	0.3°
C5	N1	C6	H6	179.6°	179.8°
N1	C6	C7	H6	180.0°	179.4°
N1	C6	C7	CL2	179.9°	179.7°
C6	N1	C5	H5	179.7°	179.9°
CL2	C7	C6	H6	0.1°	0.2°
O1	C8	C9	C11	179.5°	179.5°
O1	C8	C9	C10	179.9°	180.0°
O1	C8	C11	C12	179.5°	179.7°
C8	O1	C2	H4	53.5°	35.2°
O1	C8	C9	H7	0.1°	0.1°
O1	C8	C11	H9	0.5°	0.0°
C8	C9	C10	H7	180.0°	179.9°
C8	C9	C10	C13	0.3°	0.0°
C9	C8	C11	C12	0.1°	0.8°
C8	C9	C10	H8	179.6°	179.7°
C9	C8	C11	H9	180.0°	179.5°
C11	C8	C9	C10	0.4°	0.5°
C8	C11	C12	H9	180.0°	179.7°
C8	C11	C12	C13	0.3°	0.5°
C8	C11	C12	C14	179.8°	179.9°
C11	C8	C9	H7	179.6°	179.4°
C9	C10	C13	H8	180.0°	179.7°
C9	C10	C13	C12	0.0°	0.3°
C9	C10	C13	N2	179.7°	179.8°
C10	C13	C12	C11	0.3°	0.0°
C10	C13	C12	N2	179.8°	180.0°
C10	C13	C12	C14	180.0°	179.6°
C10	C13	N2	N3	179.8°	180.0°
C13	C10	C9	H7	179.7°	180.0°
C10	C13	N2	H10	0.2°	0.0°
C11	C12	C13	C14	179.7°	179.6°
C11	C12	C13	N2	179.9°	179.9°
C11	C12	C14	N3	180.0°	179.9°
C11	C12	C14	C15	0.7°	0.0°
C12	C13	N2	N3	0.0°	0.0°
C13	C12	C14	N3	0.4°	0.7°
C13	C12	C14	C15	179.7°	179.5°
C12	C13	C10	H8	180.0°	180.0°
C13	C12	C11	H9	179.7°	179.7°
C12	C13	N2	H10	180.0°	179.9°
C14	C12	C13	N2	0.2°	0.4°
C12	C14	N3	N2	0.4°	0.7°
C12	C14	N3	C15	179.4°	179.8°
C12	C14	C15	C16	155.0°	145.0°
C12	C14	C15	C18	25.1°	35.3°
C14	C12	C11	H9	0.2°	0.3°
C13	N2	N3	H10	180.0°	180.0°
C13	N2	N3	C14	0.2°	0.5°
N2	C13	C10	H8	0.3°	0.1°
N2	N3	C14	C15	179.8°	179.5°
N3	C14	C15	C16	25.8°	35.2°
N3	C14	C15	C18	154.1°	144.5°
C14	N3	N2	H10	179.8°	179.5°
C14	C15	C16	C18	179.9°	179.7°
C14	C15	C16	C17	180.0°	180.0°
C14	C15	C18	N4	179.8°	180.0°
C14	C15	C16	H11	0.0°	0.1°
C14	C15	C18	H13	0.2°	0.0°
C15	C16	C17	H11	180.0°	180.0°
C15	C16	C17	C19	0.2°	0.0°
C16	C15	C18	N4	0.1°	0.3°
C15	C16	C17	H12	179.8°	179.9°
C16	C15	C18	H13	179.9°	179.7°
C18	C15	C16	C17	0.1°	0.3°
C15	C18	N4	H13	180.0°	180.0°
C15	C18	N4	C19	0.6°	0.0°
C18	C15	C16	H11	179.9°	179.7°
C16	C17	C19	H12	180.0°	179.9°
C16	C17	C19	N4	0.8°	0.3°
C16	C17	C19	N5	179.4°	180.0°
C17	C19	N4	C18	1.0°	0.3°
C17	C19	N4	N5	178.7°	179.7°
C17	C19	N5	C20	16.3°	180.0°
C17	C19	N5	C21	133.3°	83.6°
C19	C17	C16	H11	179.8°	180.0°
C18	N4	C19	N5	179.6°	180.0°
N4	C19	N5	C20	165.0°	0.3°
N4	C19	N5	C21	45.4°	96.6°
N4	C19	C17	H12	179.2°	179.8°
C19	N4	C18	H13	179.4°	180.0°
C19	N5	C20	C21	156.5°	111.8°
C19	N5	C20	C22	156.2°	137.7°
C19	N5	C21	C22	157.1°	137.8°
N5	C19	C17	H12	0.6°	0.0°
C19	N5	C20	H14	87.8°	107.6°
C19	N5	C20	H15	40.1°	23.1°
C19	N5	C21	H17	41.0°	23.1°
C19	N5	C21	H16	86.8°	107.6°
N5	C20	C22	H14	116.0°	114.6°
N5	C20	C22	H15	116.0°	114.7°
C20	N5	C21	C22	0.4°	25.9°
N5	C20	C22	C23	124.7°	100.0°
N5	C20	C22	C24	125.3°	150.3°
N5	C20	H14	H15	130.5°	131.0°
C20	N5	C21	H17	116.4°	88.8°
C20	N5	C21	H16	115.7°	140.6°
N5	C21	C22	H17	116.1°	114.6°
N5	C21	C22	H16	116.1°	114.6°
N5	C21	C22	C23	126.9°	100.0°
N5	C21	C22	C24	123.8°	150.3°
C21	N5	C20	H14	115.7°	140.6°
C21	N5	C20	H15	116.4°	88.8°
N5	C21	H17	H16	130.4°	131.0°
C20	C22	C21	C23	126.5°	125.1°
C20	C22	C21	C24	124.1°	125.1°
C20	C22	C23	C24	124.8°	127.1°
C20	C22	C23	N6	124.3°	150.0°
C20	C22	C24	N6	126.5°	150.0°
C22	C20	H14	H15	130.5°	131.0°
C20	C22	C21	H17	116.5°	89.5°
C20	C22	C21	H16	115.7°	139.8°
C20	C22	C23	H18	119.4°	95.9°
C20	C22	C23	H19	8.1°	35.8°
C20	C22	C24	H21	10.3°	35.8°
C20	C22	C24	H20	117.3°	95.8°
C21	C22	C23	C24	126.1°	127.1°
C21	C22	C23	N6	126.6°	104.2°
C21	C22	C24	N6	125.0°	104.2°
C21	C22	C20	H14	115.7°	139.8°
C21	C22	C20	H15	116.4°	89.5°
C22	C21	H17	H16	130.4°	131.1°
C21	C22	C23	H18	10.4°	10.0°
C21	C22	C23	H19	117.2°	141.6°
C21	C22	C24	H21	118.8°	141.6°
C21	C22	C24	H20	8.8°	9.9°
C22	C23	N6	H18	116.2°	114.1°
C22	C23	N6	H19	116.2°	114.2°
C23	C22	C24	N6	0.5°	22.9°
C22	C23	N6	S1	131.6°	156.3°
C23	C22	C20	H14	8.6°	14.7°
C23	C22	C20	H15	119.3°	145.3°
C23	C22	C21	H17	117.0°	145.4°
C23	C22	C21	H16	10.8°	14.7°
C22	C23	H18	H19	130.1°	132.0°
C23	C22	C24	H21	116.7°	91.3°
C23	C22	C24	H20	115.7°	137.1°
C22	C24	N6	H21	116.2°	114.2°
C22	C24	N6	H20	116.2°	114.2°
C22	C24	N6	S1	130.2°	156.3°
C24	C22	C20	H14	118.6°	95.1°
C24	C22	C20	H15	9.3°	35.6°
C24	C22	C21	H17	7.6°	35.6°
C24	C22	C21	H16	120.2°	95.1°
C24	C22	C23	H18	115.7°	137.1°
C24	C22	C23	H19	116.8°	91.3°
C22	C24	H21	H20	130.1°	132.0°
C23	N6	C24	S1	130.8°	180.0°
C23	N6	S1	C25	53.8°	90.0°
C23	N6	S1	O2	169.3°	154.0°
C23	N6	S1	O3	61.8°	26.1°
N6	C23	H18	H19	130.1°	132.1°
C23	N6	C24	H21	116.7°	90.5°
C23	N6	C24	H20	115.7°	137.9°
C24	N6	S1	C25	64.5°	90.0°
C24	N6	S1	O2	50.9°	26.1°
C24	N6	S1	O3	179.9°	153.9°
C24	N6	C23	H18	115.7°	137.8°
C24	N6	C23	H19	116.8°	90.5°
N6	C24	H21	H20	130.1°	132.0°
N6	S1	C25	O2	116.3°	111.6°
N6	S1	C25	O3	115.0°	111.6°
N6	S1	O2	O3	121.4°	116.8°
S1	N6	C23	H18	112.2°	42.2°
S1	N6	C23	H19	15.4°	89.5°
S1	N6	C24	H21	14.0°	89.5°
S1	N6	C24	H20	113.6°	42.1°
N6	S1	C25	H22	180.0°	60.0°
N6	S1	C25	H23	60.0°	180.0°
N6	S1	C25	H24	60.0°	60.1°
C25	S1	O2	O3	121.7°	131.5°
S1	C25	H22	H23	120.0°	120.0°
S1	C25	H22	H24	120.0°	120.0°
S1	C25	H23	H24	120.0°	119.9°
O2	S1	C25	H22	63.7°	51.7°
O2	S1	C25	H23	176.3°	68.4°
O2	S1	C25	H24	56.3°	171.7°
O3	S1	C25	H22	65.0°	171.6°
O3	S1	C25	H23	55.0°	68.3°
O3	S1	C25	H24	175.0°	51.6°
H2	C1	H1	H3	120.0°	119.9°
H2	C1	C2	H4	60.5°	60.0°
H1	C1	C2	H4	59.5°	60.0°
H3	C1	C2	H4	179.5°	179.9°
H8	C10	C9	H7	0.4°	0.3°
H11	C16	C17	H12	0.2°	0.1°
H22	C25	H23	H24	120.0°	120.1°

Release date:	2024-09-25
Definition date:	2024-06-25
Last modified:	2024-09-20
Release status:	REL
Processing site:	RCSB
Derived from:	9CD5