A1IF5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	N1	sing	1.34Å	1.37Å	Aromatic
C9	C10	doub	1.35Å	1.36Å	Aromatic
N1	C8	doub	1.32Å	1.34Å	Aromatic
C10	N2	sing	1.37Å	1.38Å	Aromatic
C8	N2	sing	1.37Å	1.37Å	Aromatic
C8	C7	sing	1.48Å	1.47Å
C1	C2	sing	1.51Å	1.52Å
N2	C11	sing	1.40Å	1.42Å
C7	C2	doub	1.40Å	1.41Å	Aromatic
C7	C6	sing	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C11	C17	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C5	C4	sing	1.38Å	1.37Å	Aromatic
C12	C13	doub	1.37Å	1.37Å	Aromatic
C16	BR1	sing	1.89Å	1.92Å
C16	C14	doub	1.40Å	1.39Å	Aromatic
C13	C14	sing	1.40Å	1.41Å	Aromatic
C14	C15	sing	1.47Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C17	H15	sing	1.08Å	1.08Å
C15	O1	doub	1.21Å	1.36Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C9	C10	110.1°	108.5°
C9	N1	C8	107.0°	109.4°
N1	C9	H8	125.0°	125.7°
C9	C10	N2	105.7°	107.0°
C10	C9	H8	124.9°	125.8°
C9	C10	H9	127.2°	126.5°
N1	C8	N2	108.7°	108.2°
N1	C8	C7	123.6°	125.9°
C10	N2	C8	108.4°	107.0°
C10	N2	C11	122.2°	126.5°
N2	C10	H9	127.1°	126.5°
N2	C8	C7	127.4°	125.9°
C8	N2	C11	129.4°	126.5°
C8	C7	C2	123.4°	120.1°
C8	C7	C6	117.2°	120.1°
C1	C2	C7	124.2°	120.1°
C1	C2	C3	118.7°	120.0°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
N2	C11	C17	119.1°	120.0°
N2	C11	C12	119.0°	119.8°
C2	C7	C6	119.3°	119.8°
C7	C2	C3	117.0°	119.8°
C7	C6	C5	121.5°	119.9°
C7	C6	H7	119.3°	120.1°
C2	C3	C4	122.8°	120.2°
C2	C3	H4	118.6°	119.9°
C17	C11	C12	121.9°	120.2°
C11	C17	C16	119.5°	120.0°
C11	C17	H15	120.2°	120.0°
C11	C12	C13	118.4°	120.2°
C11	C12	H10	120.8°	119.9°
C6	C5	C4	119.2°	120.1°
C6	C5	H6	120.4°	120.0°
C5	C6	H7	119.3°	120.0°
C17	C16	BR1	119.2°	120.1°
C17	C16	C14	119.6°	119.7°
C16	C17	H15	120.2°	120.0°
C3	C4	C5	120.1°	120.3°
C4	C3	H4	118.6°	119.9°
C3	C4	H5	120.0°	119.9°
C5	C4	H5	120.0°	119.9°
C4	C5	H6	120.4°	119.9°
C12	C13	C14	120.9°	120.0°
C13	C12	H10	120.8°	119.9°
C12	C13	H11	119.5°	120.0°
BR1	C16	C14	121.2°	120.2°
C16	C14	C13	119.6°	119.8°
C16	C14	C15	121.0°	120.1°
C13	C14	C15	119.4°	120.1°
C14	C13	H11	119.6°	120.0°
C14	C15	H12	117.7°	120.0°
C14	C15	O1	124.5°	120.0°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H12	C15	O1	117.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C9	C10	H8	180.0°	180.0°
N1	C9	C10	N2	0.3°	0.1°
C9	N1	C8	N2	2.3°	0.2°
C9	N1	C8	C7	176.8°	179.8°
N1	C9	C10	H9	179.7°	180.0°
C10	C9	N1	C8	1.3°	0.0°
C9	C10	N2	H9	180.0°	179.9°
C9	C10	N2	C8	1.7°	0.2°
C9	C10	N2	C11	179.4°	179.9°
N1	C8	N2	C10	2.5°	0.3°
N1	C8	N2	C7	174.2°	180.0°
N1	C8	N2	C11	180.0°	179.9°
N1	C8	C7	C2	45.2°	49.0°
N1	C8	C7	C6	132.4°	131.3°
C8	N1	C9	H8	178.7°	180.0°
C10	N2	C8	C11	177.4°	179.7°
C10	N2	C8	C7	176.8°	179.8°
C10	N2	C11	C17	69.3°	55.7°
C10	N2	C11	C12	109.5°	124.6°
N2	C10	C9	H8	179.7°	179.9°
N2	C8	C7	C2	141.3°	131.0°
N2	C8	C7	C6	41.1°	48.7°
C8	N2	C11	C17	113.6°	123.9°
C8	N2	C11	C12	67.6°	55.8°
C8	N2	C10	H9	178.3°	179.9°
C8	C7	C2	C1	4.4°	0.0°
C7	C8	N2	C11	5.8°	0.1°
C8	C7	C2	C6	177.6°	179.7°
C8	C7	C2	C3	177.6°	179.7°
C8	C7	C6	C5	178.1°	179.7°
C8	C7	C6	H7	1.9°	0.0°
C1	C2	C7	C3	178.0°	179.8°
C1	C2	C7	C6	178.0°	179.7°
C1	C2	C3	C4	176.7°	180.0°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	3.3°	0.0°
N2	C11	C17	C12	178.8°	179.7°
N2	C11	C17	C16	179.0°	179.7°
N2	C11	C12	C13	179.6°	180.0°
C11	N2	C10	H9	0.6°	0.2°
N2	C11	C12	H10	0.4°	0.0°
N2	C11	C17	H15	1.0°	0.0°
C2	C7	C6	C5	0.4°	0.6°
C7	C2	C3	C4	1.4°	0.3°
C7	C2	C1	H1	91.1°	84.6°
C7	C2	C1	H2	148.9°	35.4°
C7	C2	C1	H3	28.9°	155.3°
C7	C2	C3	H4	178.6°	179.8°
C2	C7	C6	H7	179.6°	179.7°
C6	C7	C2	C3	0.0°	0.6°
C7	C6	C5	H7	180.0°	179.7°
C7	C6	C5	C4	0.6°	0.3°
C7	C6	C5	H6	179.4°	179.7°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	2.4°	0.0°
C3	C2	C1	H1	90.9°	95.7°
C3	C2	C1	H2	29.1°	144.4°
C3	C2	C1	H3	149.1°	24.4°
C2	C3	C4	H5	177.5°	180.0°
C11	C17	C16	H15	180.0°	179.7°
C17	C11	C12	C13	0.8°	0.3°
C11	C17	C16	BR1	179.4°	179.7°
C11	C17	C16	C14	0.6°	0.5°
C17	C11	C12	H10	179.2°	179.7°
C12	C11	C17	C16	0.2°	0.6°
C11	C12	C13	H10	180.0°	179.9°
C11	C12	C13	C14	1.8°	0.0°
C11	C12	C13	H11	178.2°	179.9°
C12	C11	C17	H15	179.8°	179.7°
C6	C5	C4	C3	2.0°	0.0°
C6	C5	C4	H6	180.0°	180.0°
C6	C5	C4	H5	178.0°	180.0°
C17	C16	BR1	C14	180.0°	179.8°
C17	C16	C14	C13	1.6°	0.2°
C17	C16	C14	C15	180.0°	179.7°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	H6	178.0°	180.0°
C5	C4	C3	H4	177.6°	179.9°
C4	C5	C6	H7	179.4°	180.0°
C12	C13	C14	C16	2.2°	0.1°
C12	C13	C14	H11	180.0°	179.9°
C12	C13	C14	C15	179.3°	180.0°
BR1	C16	C14	C13	178.4°	180.0°
BR1	C16	C14	C15	0.1°	0.1°
BR1	C16	C17	H15	0.6°	0.0°
C16	C14	C13	C15	178.5°	179.9°
C16	C14	C13	H11	177.8°	180.0°
C16	C14	C15	H12	7.3°	0.1°
C14	C16	C17	H15	179.4°	179.8°
C16	C14	C15	O1	172.7°	180.0°
C14	C13	C12	H10	178.2°	179.9°
C13	C14	C15	H12	174.2°	180.0°
C13	C14	C15	O1	5.8°	0.1°
C15	C14	C13	H11	0.7°	0.1°
C14	C15	H12	O1	180.0°	179.9°
H1	C1	H2	H3	120.0°	120.1°
H4	C3	C4	H5	2.4°	0.0°
H5	C4	C5	H6	2.0°	0.0°
H6	C5	C6	H7	0.6°	0.0°
H8	C9	C10	H9	0.3°	0.0°
H10	C12	C13	H11	1.8°	0.1°

Release date:	2025-07-09
Definition date:	2024-06-27
Last modified:	2025-07-04
Release status:	REL
Processing site:	PDBE
Derived from:	9FVH