A1IF4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	sing	1.51Å	1.47Å
C13	C12	doub	1.38Å	1.41Å	Aromatic
C13	C15	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.51Å	1.50Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
C15	BR1	sing	1.89Å	1.92Å
C15	C16	doub	1.38Å	1.37Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C2	C17	sing	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C10	C16	sing	1.39Å	1.38Å	Aromatic
C10	N2	sing	1.40Å	1.43Å
C17	C6	doub	1.40Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.48Å	1.46Å
N2	C7	sing	1.37Å	1.36Å	Aromatic
N2	C9	sing	1.37Å	1.38Å	Aromatic
C7	N1	doub	1.32Å	1.32Å	Aromatic
C9	C8	doub	1.35Å	1.36Å	Aromatic
N1	C8	sing	1.34Å	1.37Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C16	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C4	H12	sing	1.08Å	1.08Å
C5	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	119.8°	119.9°
C14	C13	C15	121.1°	119.9°
C13	C14	H3	109.5°	109.5°
C13	C14	H4	109.5°	109.4°
C13	C14	H5	109.5°	109.5°
C12	C13	C15	119.0°	120.1°
C13	C12	C11	120.6°	120.0°
C13	C12	H2	119.7°	120.0°
C13	C15	BR1	119.9°	120.0°
C13	C15	C16	120.5°	120.1°
C12	C11	C10	118.9°	120.0°
C12	C11	H1	120.6°	120.0°
C11	C12	H2	119.7°	120.0°
C1	C2	C3	120.6°	119.9°
C1	C2	C17	121.2°	119.9°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.4°	109.5°
C2	C1	H10	109.5°	109.4°
C11	C10	C16	121.2°	119.9°
C11	C10	N2	119.9°	120.0°
C10	C11	H1	120.6°	120.0°
BR1	C15	C16	119.5°	120.0°
C15	C16	C10	119.8°	119.9°
C15	C16	H6	120.2°	120.1°
C3	C2	C17	118.2°	120.2°
C2	C3	C4	121.3°	120.3°
C2	C3	H11	119.3°	119.9°
C2	C17	C6	121.0°	119.9°
C2	C17	H7	119.5°	120.1°
C3	C4	C5	120.2°	120.1°
C4	C3	H11	119.3°	119.9°
C3	C4	H12	119.9°	119.9°
C16	C10	N2	118.7°	120.1°
C10	C16	H6	120.1°	120.0°
C10	N2	C7	131.8°	126.5°
C10	N2	C9	120.7°	126.6°
C17	C6	C5	119.7°	119.7°
C17	C6	C7	122.1°	120.2°
C6	C17	H7	119.5°	120.1°
C4	C5	C6	119.5°	119.9°
C5	C4	H12	119.9°	119.9°
C4	C5	H13	120.2°	120.1°
C5	C6	C7	118.0°	120.1°
C6	C5	H13	120.2°	120.1°
C6	C7	N2	127.2°	125.9°
C6	C7	N1	122.9°	125.8°
C7	N2	C9	107.5°	106.9°
N2	C7	N1	109.7°	108.3°
N2	C9	C8	106.3°	107.1°
N2	C9	H15	126.9°	126.5°
C7	N1	C8	107.4°	109.3°
C9	C8	N1	109.1°	108.4°
C9	C8	H14	125.5°	125.8°
C8	C9	H15	126.9°	126.5°
N1	C8	H14	125.4°	125.8°
H3	C14	H4	109.5°	109.4°
H3	C14	H5	109.5°	109.4°
H4	C14	H5	109.4°	109.4°
H8	C1	H9	109.5°	109.5°
H8	C1	H10	109.4°	109.5°
H9	C1	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	C15	177.9°	179.9°
C14	C13	C12	C11	179.6°	180.0°
C14	C13	C15	BR1	0.2°	0.0°
C14	C13	C15	C16	179.6°	179.7°
C14	C13	C12	H2	0.4°	0.1°
C13	C14	H3	H4	120.0°	120.0°
C13	C14	H3	H5	120.0°	120.1°
C13	C14	H4	H5	120.0°	120.0°
C13	C12	C11	H2	180.0°	179.9°
C13	C12	C11	C10	0.7°	0.0°
C12	C13	C15	BR1	178.1°	180.0°
C12	C13	C15	C16	1.7°	0.2°
C13	C12	C11	H1	179.3°	179.7°
C12	C13	C14	H3	89.0°	90.0°
C12	C13	C14	H4	151.0°	150.0°
C12	C13	C14	H5	31.1°	30.1°
C15	C13	C12	C11	1.7°	0.1°
C13	C15	BR1	C16	179.8°	179.8°
C13	C15	C16	C10	0.9°	0.5°
C15	C13	C12	H2	178.3°	180.0°
C15	C13	C14	H3	88.9°	89.9°
C15	C13	C14	H4	31.1°	30.1°
C15	C13	C14	H5	151.1°	150.0°
C13	C15	C16	H6	179.1°	180.0°
C12	C11	C10	H1	180.0°	179.7°
C12	C11	C10	C16	0.2°	0.2°
C12	C11	C10	N2	174.9°	179.8°
C1	C2	C3	C17	179.5°	180.0°
C1	C2	C3	C4	179.1°	180.0°
C1	C2	C17	C6	178.6°	180.0°
C1	C2	C17	H7	1.4°	0.2°
C2	C1	H8	H9	120.0°	120.0°
C2	C1	H8	H10	120.0°	120.0°
C2	C1	H9	H10	120.0°	120.0°
C1	C2	C3	H11	0.9°	0.0°
C11	C10	C16	C15	0.1°	0.5°
C11	C10	C16	N2	175.1°	180.0°
C11	C10	N2	C7	66.8°	123.2°
C11	C10	N2	C9	111.2°	56.7°
C10	C11	C12	H2	179.3°	180.0°
C11	C10	C16	H6	179.9°	180.0°
BR1	C15	C16	C10	179.0°	179.8°
BR1	C15	C16	H6	1.1°	0.3°
C15	C16	C10	H6	180.0°	179.5°
C15	C16	C10	N2	175.0°	179.5°
C2	C3	C4	H11	180.0°	180.0°
C3	C2	C17	C6	0.9°	0.0°
C2	C3	C4	C5	1.5°	0.0°
C3	C2	C17	H7	179.1°	179.7°
C3	C2	C1	H8	90.2°	90.0°
C3	C2	C1	H9	149.7°	150.0°
C3	C2	C1	H10	29.8°	30.0°
C2	C3	C4	H12	178.5°	180.0°
C17	C2	C3	C4	0.4°	0.0°
C2	C17	C6	H7	180.0°	179.8°
C2	C17	C6	C5	2.5°	0.0°
C2	C17	C6	C7	177.8°	179.8°
C17	C2	C1	H8	90.3°	90.0°
C17	C2	C1	H9	29.8°	30.0°
C17	C2	C1	H10	149.7°	150.0°
C17	C2	C3	H11	179.6°	180.0°
C3	C4	C5	H12	180.0°	180.0°
C3	C4	C5	C6	3.0°	0.0°
C3	C4	C5	H13	177.0°	180.0°
C16	C10	N2	C7	118.0°	56.8°
C16	C10	N2	C9	64.0°	123.3°
C16	C10	C11	H1	179.8°	180.0°
C10	N2	C7	C6	3.9°	0.0°
C10	N2	C7	C9	178.2°	179.9°
C10	N2	C7	N1	179.7°	179.7°
C10	N2	C9	C8	179.0°	179.7°
N2	C10	C11	H1	5.1°	0.0°
N2	C10	C16	H6	5.0°	0.0°
C10	N2	C9	H15	1.0°	0.1°
C17	C6	C5	C4	3.5°	0.0°
C17	C6	C5	C7	175.5°	179.8°
C17	C6	C7	N2	34.5°	159.6°
C17	C6	C7	N1	141.4°	20.1°
C17	C6	C5	H13	176.5°	180.0°
C4	C5	C6	H13	180.0°	180.0°
C4	C5	C6	C7	179.0°	179.7°
C5	C4	C3	H11	178.5°	180.0°
C5	C6	C7	N2	150.1°	20.6°
C5	C6	C7	N1	34.0°	159.7°
C5	C6	C17	H7	177.5°	179.8°
C6	C5	C4	H12	177.0°	180.0°
C6	C7	N2	N1	176.3°	179.7°
C6	C7	N2	C9	177.9°	179.9°
C6	C7	N1	C8	178.5°	180.0°
C7	C6	C17	H7	2.2°	0.0°
C7	C6	C5	H13	1.0°	0.2°
C7	N2	C9	C8	0.5°	0.3°
N2	C7	N1	C8	1.9°	0.2°
C7	N2	C9	H15	179.4°	179.8°
C9	N2	C7	N1	1.5°	0.4°
N2	C9	C8	H15	180.0°	179.8°
N2	C9	C8	N1	0.6°	0.2°
N2	C9	C8	H14	179.4°	179.9°
C7	N1	C8	C9	1.6°	0.0°
C7	N1	C8	H14	178.4°	179.9°
C9	C8	N1	H14	180.0°	179.9°
N1	C8	C9	H15	179.4°	180.0°
H1	C11	C12	H2	0.7°	0.2°
H3	C14	H4	H5	120.0°	119.9°
H8	C1	H9	H10	120.0°	120.1°
H11	C3	C4	H12	1.5°	0.0°
H12	C4	C5	H13	3.0°	0.0°
H14	C8	C9	H15	0.6°	0.0°

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