A1H5F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.51Å
C5	N1	sing	1.47Å	1.47Å
C5	C4	sing	1.53Å	1.54Å
C1	N1	sing	1.35Å	1.32Å
C1	O1	doub	1.21Å	1.22Å
N1	C3	sing	1.47Å	1.47Å
O4	C4	sing	1.42Å	1.41Å
O4	C15	sing	1.43Å	1.42Å
C4	C3	sing	1.53Å	1.54Å
C4	C6	sing	1.53Å	1.53Å
F2	C11	sing	1.40Å	1.32Å
C15	C14	sing	1.53Å	1.51Å
C6	N2	sing	1.47Å	1.47Å
F4	C12	sing	1.35Å	1.36Å
C11	F3	sing	1.40Å	1.32Å
C11	C10	sing	1.51Å	1.50Å
C11	F1	sing	1.40Å	1.33Å
C14	N2	sing	1.47Å	1.48Å
C12	C10	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
N2	S1	sing	1.66Å	1.64Å
C10	C9	sing	1.38Å	1.39Å	Aromatic
C13	C7	doub	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C7	S1	sing	1.76Å	1.76Å
S1	O3	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.42Å
C14	H1	sing	1.09Å	1.10Å
C14	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C2	CL1	sing	1.80Å	1.07Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	118.3°	120.0°
C2	C1	O1	120.9°	120.0°
C1	C2	H14	109.5°	109.5°
C1	C2	H15	109.5°	109.5°
C1	C2	CL1	109.2°	109.4°
N1	C5	C4	86.8°	87.8°
C5	N1	C1	133.7°	136.0°
C5	N1	C3	93.8°	88.0°
N1	C5	H3	114.8°	113.5°
N1	C5	H4	114.8°	113.5°
C5	C4	O4	111.9°	114.3°
C5	C4	C3	88.8°	83.9°
C5	C4	C6	117.3°	114.0°
C4	C5	H3	114.8°	113.5°
C4	C5	H4	114.8°	113.4°
N1	C1	O1	120.8°	120.0°
C1	N1	C3	132.4°	136.0°
N1	C3	C4	86.8°	87.9°
N1	C3	H10	114.8°	113.4°
N1	C3	H11	114.8°	113.5°
C4	O4	C15	113.5°	114.0°
O4	C4	C3	112.7°	114.3°
O4	C4	C6	108.5°	113.2°
O4	C15	C14	110.9°	109.3°
O4	C15	H12	109.1°	109.5°
O4	C15	H13	109.1°	109.5°
C3	C4	C6	116.6°	114.0°
C4	C3	H10	114.8°	113.5°
C4	C3	H11	114.8°	113.5°
C4	C6	N2	110.6°	108.0°
C4	C6	H5	109.2°	109.8°
C4	C6	H6	109.2°	109.7°
F2	C11	F3	106.1°	109.5°
F2	C11	C10	112.5°	109.4°
F2	C11	F1	105.4°	109.5°
C15	C14	N2	109.4°	108.8°
C15	C14	H1	109.5°	109.6°
C15	C14	H2	109.5°	109.7°
C14	C15	H12	109.1°	109.5°
C14	C15	H13	109.1°	109.5°
C6	N2	C14	113.6°	117.9°
C6	N2	S1	116.7°	121.0°
N2	C6	H5	109.2°	109.7°
N2	C6	H6	109.2°	109.8°
F4	C12	C10	118.7°	120.0°
F4	C12	C13	118.4°	120.0°
F3	C11	C10	112.4°	109.4°
F3	C11	F1	106.7°	109.5°
C10	C11	F1	113.1°	109.5°
C11	C10	C12	121.1°	120.0°
C11	C10	C9	121.4°	120.0°
C14	N2	S1	112.9°	121.1°
N2	C14	H1	109.5°	109.6°
N2	C14	H2	109.5°	109.6°
C10	C12	C13	122.9°	119.9°
C12	C10	C9	117.5°	120.0°
C12	C13	C7	118.0°	120.0°
C12	C13	H9	121.0°	120.0°
N2	S1	C7	106.5°	107.2°
N2	S1	O3	106.2°	106.4°
N2	S1	O2	105.6°	106.4°
C10	C9	C8	120.9°	120.0°
C10	C9	H8	119.6°	120.0°
C13	C7	C8	120.8°	120.1°
C13	C7	S1	119.3°	120.0°
C7	C13	H9	121.0°	120.0°
C9	C8	C7	119.9°	120.0°
C9	C8	H7	120.1°	120.0°
C8	C9	H8	119.6°	120.0°
C8	C7	S1	119.8°	120.0°
C7	C8	H7	120.1°	120.0°
C7	S1	O3	107.9°	106.4°
C7	S1	O2	109.7°	106.4°
O3	S1	O2	120.1°	123.1°
H1	C14	H2	109.5°	109.5°
H3	C5	H4	109.4°	112.9°
H5	C6	H6	109.5°	109.8°
H10	C3	H11	109.5°	112.8°
H12	C15	H13	109.4°	109.5°
H14	C2	H15	109.5°	109.5°
H14	C2	CL1	109.5°	109.5°
H15	C2	CL1	109.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	C5	5.0°	180.0°
C2	C1	N1	O1	180.0°	180.0°
C2	C1	N1	C3	179.3°	0.1°
C1	C2	H14	H15	120.1°	120.0°
C1	C2	H14	CL1	119.7°	120.0°
C1	C2	H15	CL1	119.8°	119.9°
N1	C5	C4	H3	115.9°	114.7°
N1	C5	C4	H4	115.9°	114.7°
C5	N1	C1	C3	175.6°	179.9°
C5	N1	C1	O1	175.0°	0.1°
N1	C5	C4	O4	128.3°	88.3°
N1	C5	C4	C3	14.2°	25.7°
N1	C5	C4	C6	105.5°	139.3°
N1	C5	H3	H4	130.8°	130.9°
C5	N1	C3	H10	101.1°	88.1°
C5	N1	C3	H11	130.7°	141.4°
C4	C5	N1	C1	168.4°	153.3°
C5	C4	O4	C3	98.3°	94.4°
C5	C4	O4	C6	130.9°	132.7°
C5	C4	O4	C15	168.2°	74.9°
C5	C4	C3	C6	120.2°	113.6°
C5	C4	C6	N2	177.0°	84.7°
C4	C5	H3	H4	130.8°	130.8°
C5	C4	C6	H5	56.8°	155.7°
C5	C4	C6	H6	62.8°	34.9°
C5	C4	C3	H10	101.7°	89.0°
C5	C4	C3	H11	130.1°	140.5°
C1	N1	C3	C4	168.3°	153.3°
C1	N1	C5	H3	52.5°	38.6°
C1	N1	C5	H4	75.6°	92.0°
C1	N1	C3	H10	75.7°	92.0°
C1	N1	C3	H11	52.4°	38.5°
N1	C1	C2	H14	120.6°	59.9°
N1	C1	C2	H15	0.5°	60.1°
N1	C1	C2	CL1	119.5°	180.0°
O1	C1	N1	C3	0.6°	179.9°
O1	C1	C2	H14	59.4°	120.0°
O1	C1	C2	H15	179.5°	120.0°
O1	C1	C2	CL1	60.5°	0.0°
N1	C3	C4	O4	127.5°	88.3°
N1	C3	C4	H10	115.9°	114.7°
N1	C3	C4	H11	115.9°	114.8°
N1	C3	C4	C6	106.0°	139.3°
C3	N1	C5	H3	130.8°	141.3°
C3	N1	C5	H4	101.1°	88.1°
N1	C3	H10	H11	130.8°	130.9°
O4	C4	C3	C6	126.5°	132.5°
C4	O4	C15	C14	61.1°	59.8°
O4	C4	C6	N2	55.1°	48.2°
O4	C4	C5	H3	115.8°	26.4°
O4	C4	C5	H4	12.4°	157.0°
O4	C4	C6	H5	175.3°	71.4°
O4	C4	C6	H6	65.1°	167.8°
O4	C4	C3	H10	11.6°	157.0°
O4	C4	C3	H11	116.6°	26.5°
C4	O4	C15	H12	178.6°	179.7°
C4	O4	C15	H13	59.1°	60.2°
C15	O4	C4	C3	69.9°	169.3°
C15	O4	C4	C6	60.8°	57.8°
O4	C15	C14	H12	120.2°	119.9°
O4	C15	C14	H13	120.2°	120.0°
O4	C15	C14	N2	53.3°	54.2°
O4	C15	C14	H1	66.7°	65.6°
O4	C15	C14	H2	173.2°	174.1°
O4	C15	H12	H13	119.3°	120.1°
C3	C4	C6	N2	73.5°	178.8°
C3	C4	C5	H3	130.1°	140.4°
C3	C4	C5	H4	101.7°	89.0°
C3	C4	C6	H5	46.7°	61.6°
C3	C4	C6	H6	166.3°	59.2°
C4	C3	H10	H11	130.8°	130.9°
C4	C6	N2	H5	120.2°	119.6°
C4	C6	N2	H6	120.2°	119.6°
C4	C6	N2	C14	52.6°	48.2°
C4	C6	N2	S1	173.3°	131.8°
C6	C4	C5	H3	10.5°	106.0°
C6	C4	C5	H4	138.6°	24.6°
C4	C6	H5	H6	119.4°	120.7°
C6	C4	C3	H10	138.1°	24.6°
C6	C4	C3	H11	9.9°	106.0°
F2	C11	F3	C10	123.4°	120.0°
F2	C11	F3	F1	112.1°	120.0°
F2	C11	C10	F1	119.3°	120.0°
F2	C11	C10	C12	62.1°	60.0°
F2	C11	C10	C9	117.1°	120.0°
C15	C14	N2	C6	51.0°	52.3°
C15	C14	N2	H1	120.0°	119.8°
C15	C14	N2	H2	120.0°	120.0°
C15	C14	N2	S1	173.2°	127.7°
C15	C14	H1	H2	120.1°	120.4°
C14	C15	H12	H13	119.3°	120.1°
C6	N2	C14	S1	135.8°	180.0°
C6	N2	S1	C7	64.7°	90.0°
C6	N2	S1	O3	50.1°	23.5°
C6	N2	S1	O2	178.7°	156.4°
C6	N2	C14	H1	69.0°	67.5°
C6	N2	C14	H2	171.0°	172.2°
N2	C6	H5	H6	119.5°	120.8°
F4	C12	C10	C11	0.3°	0.1°
F4	C12	C10	C13	180.0°	179.8°
F4	C12	C10	C9	179.6°	180.0°
F4	C12	C13	C7	179.6°	179.6°
F4	C12	C13	H9	0.4°	0.2°
F3	C11	C10	F1	121.0°	120.0°
F3	C11	C10	C12	178.1°	180.0°
F3	C11	C10	C9	2.6°	0.0°
C11	C10	C12	C9	179.3°	180.0°
C11	C10	C12	C13	179.7°	179.8°
C11	C10	C9	C8	179.3°	180.0°
C11	C10	C9	H8	0.7°	0.0°
F1	C11	C10	C12	57.2°	60.0°
F1	C11	C10	C9	123.6°	120.0°
C14	N2	S1	C7	69.7°	90.0°
C14	N2	S1	O3	175.6°	156.4°
C14	N2	S1	O2	47.0°	23.6°
N2	C14	H1	H2	120.0°	120.3°
C14	N2	C6	H5	172.8°	71.4°
C14	N2	C6	H6	67.5°	167.9°
N2	C14	C15	H12	173.5°	174.1°
N2	C14	C15	H13	67.0°	65.8°
C10	C12	C13	C7	0.3°	0.6°
C12	C10	C9	C8	0.0°	0.1°
C12	C10	C9	H8	179.9°	180.0°
C10	C12	C13	H9	179.7°	180.0°
C13	C12	C10	C9	0.4°	0.2°
C12	C13	C7	H9	180.0°	179.5°
C12	C13	C7	C8	1.5°	0.6°
C12	C13	C7	S1	179.0°	179.7°
N2	S1	C7	C13	90.8°	90.3°
N2	S1	C7	C8	86.8°	90.0°
N2	S1	C7	O3	113.6°	113.6°
N2	S1	C7	O2	113.8°	113.5°
N2	S1	O3	O2	119.5°	122.9°
S1	N2	C14	H1	66.8°	112.5°
S1	N2	C14	H2	53.3°	7.7°
S1	N2	C6	H5	53.2°	108.6°
S1	N2	C6	H6	66.5°	12.1°
C10	C9	C8	H8	180.0°	179.9°
C10	C9	C8	C7	1.1°	0.0°
C10	C9	C8	H7	179.0°	180.0°
C13	C7	C8	C9	1.9°	0.3°
C13	C7	C8	S1	177.6°	179.7°
C13	C7	S1	O3	22.9°	156.1°
C13	C7	S1	O2	155.4°	23.3°
C13	C7	C8	H7	178.2°	179.7°
C9	C8	C7	H7	180.0°	180.0°
C9	C8	C7	S1	179.4°	180.0°
C8	C7	S1	O3	159.5°	23.5°
C8	C7	S1	O2	27.0°	156.4°
C7	C8	C9	H8	178.9°	179.9°
C8	C7	C13	H9	178.5°	179.9°
C7	S1	O3	O2	126.7°	122.9°
S1	C7	C8	H7	0.6°	0.0°
S1	C7	C13	H9	1.0°	0.3°
H1	C14	C15	H12	53.6°	54.3°
H1	C14	C15	H13	173.1°	174.4°
H2	C14	C15	H12	66.5°	66.0°
H2	C14	C15	H13	53.0°	54.1°
H7	C8	C9	H8	1.0°	0.0°
H14	C2	H15	CL1	120.1°	120.0°

Release date:	2025-03-05
Definition date:	2024-02-28
Last modified:	2025-02-28
Release status:	REL
Processing site:	PDBE
Derived from:	8S42