A1IAH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.52Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C2	C4	sing	1.51Å	1.52Å
C13	C12	sing	1.40Å	1.39Å	Aromatic
O2	C15	sing	1.36Å	1.36Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
S1	C11	sing	1.75Å	1.72Å	Aromatic
S1	C18	sing	1.76Å	1.74Å	Aromatic
C4	C24	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.47Å	1.47Å
C12	C17	doub	1.40Å	1.39Å	Aromatic
C19	C18	doub	1.40Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C24	C8	sing	1.40Å	1.39Å	Aromatic
C11	C10	doub	1.37Å	1.43Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C18	C23	sing	1.39Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
O3	C20	sing	1.36Å	1.37Å
C20	C21	doub	1.39Å	1.39Å	Aromatic
C10	C23	sing	1.46Å	1.48Å	Aromatic
C10	C9	sing	1.46Å	1.48Å
C23	C22	doub	1.41Å	1.40Å	Aromatic
C8	C9	sing	1.48Å	1.49Å
C8	C7	doub	1.40Å	1.39Å	Aromatic
C21	C22	sing	1.37Å	1.38Å	Aromatic
C9	O1	doub	1.22Å	1.23Å
C6	C7	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C17	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å
C21	H18	sing	1.08Å	1.08Å
C22	H19	sing	1.08Å	1.08Å
C24	H20	sing	1.08Å	1.08Å
O2	H13	sing	0.97Å	0.95Å
O3	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	111.4°	109.5°
C3	C2	C4	110.0°	109.5°
C3	C2	H4	107.8°	109.4°
C2	C3	H7	109.5°	109.5°
C2	C3	H6	109.5°	109.5°
C2	C3	H5	109.5°	109.4°
C1	C2	C4	111.6°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	108.0°	109.5°
C13	C14	C15	119.9°	120.2°
C14	C13	C12	120.8°	119.9°
C14	C13	H11	119.6°	120.1°
C13	C14	H12	120.1°	119.9°
C14	C15	O2	120.7°	119.9°
C14	C15	C16	120.0°	120.2°
C15	C14	H12	120.1°	120.0°
C2	C4	C24	120.6°	120.0°
C2	C4	C5	120.9°	119.9°
C4	C2	H4	107.9°	109.5°
C13	C12	C11	119.9°	120.1°
C13	C12	C17	118.8°	119.8°
C12	C13	H11	119.6°	120.1°
O2	C15	C16	119.3°	119.9°
C15	O2	H13	109.5°	114.0°
C15	C16	C17	120.0°	120.1°
C15	C16	H14	120.0°	119.9°
C11	S1	C18	92.9°	92.7°
S1	C11	C12	116.6°	124.6°
S1	C11	C10	111.4°	111.0°
S1	C18	C19	125.9°	129.8°
S1	C18	C23	113.1°	110.5°
C24	C4	C5	118.6°	120.1°
C4	C24	C8	121.5°	119.8°
C4	C24	H20	119.2°	120.0°
C4	C5	C6	120.6°	120.3°
C4	C5	H8	119.7°	119.9°
C11	C12	C17	121.3°	120.1°
C12	C11	C10	132.0°	124.5°
C12	C17	C16	120.6°	119.9°
C12	C17	H15	119.7°	120.0°
C18	C19	C20	118.0°	120.4°
C19	C18	C23	121.0°	119.7°
C18	C19	H16	121.0°	119.8°
C19	C20	O3	118.9°	120.0°
C19	C20	C21	121.2°	120.0°
C20	C19	H16	121.0°	119.8°
C24	C8	C9	121.8°	120.1°
C24	C8	C7	118.7°	119.8°
C8	C24	H20	119.3°	120.1°
C11	C10	C23	112.2°	113.7°
C11	C10	C9	130.9°	123.2°
C17	C16	H14	120.0°	119.9°
C16	C17	H15	119.7°	120.1°
C18	C23	C10	110.4°	112.2°
C18	C23	C22	120.3°	119.1°
C5	C6	C7	120.1°	120.2°
C6	C5	H8	119.7°	119.9°
C5	C6	H9	119.9°	119.9°
O3	C20	C21	119.9°	120.0°
C20	O3	H17	109.5°	114.0°
C20	C21	C22	120.8°	120.2°
C20	C21	H18	119.6°	119.9°
C23	C10	C9	116.9°	123.1°
C10	C23	C22	129.3°	128.7°
C10	C9	C8	122.0°	119.9°
C10	C9	O1	118.4°	120.0°
C23	C22	C21	118.7°	120.5°
C23	C22	H19	120.7°	119.8°
C9	C8	C7	119.5°	120.2°
C8	C9	O1	119.6°	120.1°
C8	C7	C6	120.4°	119.8°
C8	C7	H10	119.8°	120.1°
C22	C21	H18	119.6°	119.9°
C21	C22	H19	120.7°	119.7°
C7	C6	H9	119.9°	119.9°
C6	C7	H10	119.8°	120.1°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.4°
H7	C3	H6	109.4°	109.4°
H7	C3	H5	109.5°	109.5°
H6	C3	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C1	C4	123.3°	120.1°
C3	C2	C1	H4	118.2°	120.0°
C3	C2	C4	H4	117.4°	120.0°
C3	C2	C4	C24	80.8°	119.9°
C3	C2	C4	C5	98.7°	60.3°
C3	C2	C1	H1	180.0°	60.0°
C3	C2	C1	H2	60.0°	60.0°
C3	C2	C1	H3	60.0°	180.0°
C2	C3	H7	H6	120.0°	120.0°
C2	C3	H7	H5	120.0°	120.0°
C2	C3	H6	H5	120.0°	120.0°
C1	C2	C4	H4	118.5°	120.0°
C1	C2	C4	C24	155.1°	120.0°
C1	C2	C4	C5	25.4°	59.8°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H7	180.0°	180.0°
C1	C2	C3	H6	60.0°	60.0°
C1	C2	C3	H5	60.0°	60.0°
C13	C14	C15	H12	180.0°	180.0°
C14	C13	C12	H11	180.0°	180.0°
C13	C14	C15	O2	179.6°	180.0°
C13	C14	C15	C16	0.2°	0.1°
C14	C13	C12	C11	179.9°	180.0°
C14	C13	C12	C17	0.4°	0.3°
C15	C14	C13	C12	0.2°	0.0°
C14	C15	O2	C16	179.4°	179.9°
C14	C15	C16	C17	0.3°	0.4°
C15	C14	C13	H11	179.9°	180.0°
C14	C15	C16	H14	179.7°	180.0°
C14	C15	O2	H13	180.0°	90.0°
C2	C4	C24	C5	179.5°	179.8°
C2	C4	C24	C8	179.2°	179.8°
C2	C4	C5	C6	179.8°	180.0°
C4	C2	C1	H1	56.7°	60.0°
C4	C2	C1	H2	176.7°	180.0°
C4	C2	C1	H3	63.4°	60.0°
C4	C2	C3	H7	55.7°	60.0°
C4	C2	C3	H6	64.2°	180.0°
C4	C2	C3	H5	175.8°	60.0°
C2	C4	C5	H8	0.3°	0.1°
C2	C4	C24	H20	0.8°	0.0°
C13	C12	C11	S1	30.5°	47.8°
C13	C12	C11	C17	179.6°	179.7°
C13	C12	C11	C10	147.6°	132.2°
C13	C12	C17	C16	0.3°	0.6°
C12	C13	C14	H12	179.8°	180.0°
C13	C12	C17	H15	179.7°	179.7°
O2	C15	C16	C17	179.7°	179.7°
O2	C15	C14	H12	0.4°	0.1°
O2	C15	C16	H14	0.3°	0.1°
C15	C16	C17	C12	0.0°	0.6°
C15	C16	C17	H14	180.0°	179.6°
C16	C15	C14	H12	179.8°	180.0°
C15	C16	C17	H15	180.0°	179.7°
C16	C15	O2	H13	0.6°	90.1°
S1	C11	C12	C10	178.1°	179.9°
S1	C11	C12	C17	149.1°	131.9°
C11	S1	C18	C19	178.9°	179.9°
C11	S1	C18	C23	0.7°	0.4°
S1	C11	C10	C23	1.7°	0.0°
S1	C11	C10	C9	177.0°	179.8°
C18	S1	C11	C12	177.1°	179.8°
S1	C18	C19	C23	179.6°	179.4°
S1	C18	C19	C20	179.4°	179.5°
C18	S1	C11	C10	1.3°	0.2°
S1	C18	C23	C10	0.2°	0.4°
S1	C18	C23	C22	179.5°	179.6°
S1	C18	C19	H16	0.5°	0.6°
C4	C24	C8	H20	180.0°	179.8°
C24	C4	C5	C6	0.3°	0.3°
C4	C24	C8	C9	179.9°	179.8°
C4	C24	C8	C7	0.8°	0.5°
C24	C4	C2	H4	36.6°	0.0°
C24	C4	C5	H8	179.7°	179.8°
C5	C4	C24	C8	0.3°	0.5°
C4	C5	C6	H8	180.0°	179.9°
C4	C5	C6	C7	0.3°	0.0°
C5	C4	C2	H4	143.9°	179.7°
C4	C5	C6	H9	179.7°	180.0°
C5	C4	C24	H20	179.7°	179.8°
C11	C12	C17	C16	180.0°	179.7°
C12	C11	C10	C23	176.5°	180.0°
C12	C11	C10	C9	4.8°	0.2°
C11	C12	C13	H11	0.1°	0.1°
C11	C12	C17	H15	0.0°	0.1°
C17	C12	C11	C10	32.8°	48.2°
C12	C17	C16	H15	180.0°	179.7°
C17	C12	C13	H11	179.6°	179.7°
C12	C17	C16	H14	180.0°	179.8°
C18	C19	C20	H16	180.0°	179.9°
C18	C19	C20	O3	179.5°	180.0°
C18	C19	C20	C21	0.3°	0.1°
C19	C18	C23	C10	179.8°	180.0°
C19	C18	C23	C22	0.1°	0.1°
C20	C19	C18	C23	0.1°	0.1°
C19	C20	O3	C21	179.2°	180.0°
C19	C20	C21	C22	0.5°	0.0°
C19	C20	C21	H18	179.5°	180.0°
C19	C20	O3	H17	180.0°	89.9°
C24	C8	C9	C10	10.3°	174.9°
C24	C8	C9	C7	179.3°	179.8°
C24	C8	C9	O1	169.1°	5.1°
C24	C8	C7	C6	0.8°	0.3°
C24	C8	C7	H10	179.2°	179.8°
C11	C10	C23	C18	1.2°	0.3°
C11	C10	C23	C9	178.9°	179.8°
C11	C10	C23	C22	178.5°	179.8°
C11	C10	C9	C8	48.8°	84.3°
C11	C10	C9	O1	131.7°	95.7°
C18	C23	C10	C22	179.7°	180.0°
C18	C23	C10	C9	177.7°	179.9°
C18	C23	C22	C21	0.2°	0.1°
C23	C18	C19	H16	179.9°	180.0°
C18	C23	C22	H19	179.7°	179.9°
C5	C6	C7	C8	0.3°	0.1°
C5	C6	C7	H9	180.0°	179.9°
C5	C6	C7	H10	179.7°	180.0°
O3	C20	C21	C22	179.7°	180.0°
O3	C20	C19	H16	0.5°	0.1°
O3	C20	C21	H18	0.3°	0.1°
C20	C21	C22	C23	0.4°	0.0°
C20	C21	C22	H18	180.0°	179.9°
C21	C20	C19	H16	179.7°	180.0°
C20	C21	C22	H19	179.6°	179.9°
C21	C20	O3	H17	0.8°	90.0°
C23	C10	C9	C8	132.5°	95.5°
C10	C23	C22	C21	179.9°	180.0°
C23	C10	C9	O1	46.9°	84.5°
C10	C23	C22	H19	0.1°	0.0°
C9	C10	C23	C22	2.6°	0.0°
C10	C9	C8	O1	179.5°	180.0°
C10	C9	C8	C7	170.4°	5.4°
C23	C22	C21	H19	180.0°	180.0°
C23	C22	C21	H18	179.6°	180.0°
C9	C8	C7	C6	179.8°	180.0°
C9	C8	C7	H10	0.2°	0.0°
C9	C8	C24	H20	0.1°	0.0°
C7	C8	C9	O1	10.2°	174.6°
C8	C7	C6	H10	180.0°	180.0°
C8	C7	C6	H9	179.7°	180.0°
C7	C8	C24	H20	179.2°	179.7°
C7	C6	C5	H8	179.8°	180.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	61.8°	180.0°
H2	C1	C2	H4	58.2°	60.0°
H3	C1	C2	H4	178.2°	60.0°
H4	C2	C3	H7	61.7°	60.0°
H4	C2	C3	H6	178.3°	60.0°
H4	C2	C3	H5	58.3°	180.0°
H7	C3	H6	H5	120.0°	120.0°
H8	C5	C6	H9	0.3°	0.1°
H9	C6	C7	H10	0.3°	0.0°
H11	C13	C14	H12	0.2°	0.0°
H14	C16	C17	H15	0.1°	0.1°
H18	C21	C22	H19	0.5°	0.0°

Release date:	2025-04-16
Definition date:	2024-05-07
Last modified:	2025-04-11
Release status:	REL
Processing site:	PDBE
Derived from:	9F8K