XF5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	sing	1.53Å	1.51Å
C11	N10	sing	1.47Å	1.50Å
C12	N13	sing	1.47Å	1.48Å
N13	C14	sing	1.47Å	1.46Å
C14	C15	sing	1.53Å	1.47Å
C15	N10	sing	1.47Å	1.48Å
N10	C3	sing	1.40Å	1.35Å
C3	C4	sing	1.40Å	1.34Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.46Å	1.34Å	Aromatic
C4	C8	doub	1.40Å	1.34Å	Aromatic
C5	C6	doub	1.34Å	1.33Å	Aromatic
C6	N7	sing	1.37Å	1.33Å	Aromatic
N7	C8	sing	1.38Å	1.33Å	Aromatic
C8	C9	sing	1.39Å	1.33Å	Aromatic
C9	C1	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.39Å	1.38Å	Aromatic
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
N13	H13	sing	1.01Å	1.00Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N7	H7	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	N10	116.9°	109.4°
C11	C12	N13	112.6°	109.4°
C12	C11	H111	107.6°	109.5°
C12	C11	H112	107.6°	109.5°
C11	C12	H121	108.7°	109.5°
C11	C12	H122	108.7°	109.5°
C11	N10	C15	120.2°	110.9°
C11	N10	C3	117.0°	111.0°
N10	C11	H111	107.6°	109.5°
N10	C11	H112	107.6°	109.4°
C12	N13	C14	110.1°	110.9°
N13	C12	H121	108.7°	109.5°
N13	C12	H122	108.7°	109.5°
C12	N13	H13	109.3°	111.0°
N13	C14	C15	110.7°	109.3°
C14	N13	H13	109.3°	111.0°
N13	C14	H141	109.2°	109.4°
N13	C14	H142	109.2°	109.5°
C14	C15	N10	105.2°	109.3°
C15	C14	H141	109.2°	109.5°
C15	C14	H142	109.2°	109.5°
C14	C15	H151	110.5°	109.5°
C14	C15	H152	110.5°	109.5°
C15	N10	C3	122.4°	111.0°
N10	C15	H151	110.5°	109.5°
N10	C15	H152	110.5°	109.5°
N10	C3	C4	121.7°	120.3°
N10	C3	C2	118.7°	120.2°
C4	C3	C2	119.5°	119.5°
C3	C4	C5	131.9°	133.9°
C3	C4	C8	120.9°	119.9°
C3	C2	C1	119.3°	120.3°
C3	C2	H2	120.4°	119.9°
C5	C4	C8	107.1°	106.1°
C4	C5	C6	108.6°	107.0°
C4	C5	H5	125.7°	126.5°
C4	C8	N7	108.3°	107.1°
C4	C8	C9	121.3°	119.5°
C5	C6	N7	107.7°	109.8°
C6	C5	H5	125.7°	126.5°
C5	C6	H6	126.2°	125.1°
C6	N7	C8	108.3°	109.9°
N7	C6	H6	126.2°	125.0°
C6	N7	H7	125.9°	125.0°
N7	C8	C9	130.4°	133.4°
C8	N7	H7	125.8°	125.1°
C8	C9	C1	120.6°	120.1°
C8	C9	H9	119.7°	119.9°
C9	C1	C2	118.3°	120.8°
C1	C9	H9	119.7°	120.0°
C9	C1	H1	120.9°	119.7°
C1	C2	H2	120.3°	119.9°
C2	C1	H1	120.9°	119.6°
H111	C11	H112	109.5°	109.5°
H121	C12	H122	109.5°	109.5°
H141	C14	H142	109.4°	109.5°
H151	C15	H152	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	N10	H111	121.1°	120.0°
C12	C11	N10	H112	121.1°	120.0°
C11	C12	N13	H121	120.5°	120.0°
C11	C12	N13	H122	120.5°	120.0°
C11	C12	N13	C14	26.9°	59.3°
C12	C11	N10	C15	27.1°	59.3°
C12	C11	N10	C3	160.2°	176.8°
C12	C11	H111	H112	116.6°	120.1°
C11	C12	H121	H122	118.6°	120.0°
C11	C12	N13	H13	147.0°	64.6°
N10	C11	C12	N13	19.0°	58.4°
C11	N10	C15	C14	13.2°	59.3°
C11	N10	C15	C3	172.3°	123.9°
C11	N10	C3	C4	68.4°	119.9°
C11	N10	C3	C2	108.4°	59.7°
N10	C11	H111	H112	116.6°	120.0°
N10	C11	C12	H121	139.5°	178.4°
N10	C11	C12	H122	101.4°	61.6°
C11	N10	C15	H151	132.5°	60.7°
C11	N10	C15	H152	106.1°	179.3°
C12	N13	C14	H13	120.1°	123.9°
C12	N13	C14	C15	73.4°	59.4°
N13	C12	C11	H111	140.1°	178.4°
N13	C12	C11	H112	102.0°	61.6°
N13	C12	H121	H122	118.5°	120.1°
C12	N13	C14	H141	46.8°	179.3°
C12	N13	C14	H142	166.4°	60.6°
N13	C14	C15	H141	120.2°	119.9°
N13	C14	C15	H142	120.2°	120.0°
N13	C14	C15	N10	62.9°	58.4°
C14	N13	C12	H121	93.6°	179.3°
C14	N13	C12	H122	147.4°	60.6°
N13	C14	H141	H142	119.4°	120.0°
N13	C14	C15	H151	177.8°	61.5°
N13	C14	C15	H152	56.4°	178.4°
C14	C15	N10	H151	119.3°	120.0°
C14	C15	N10	H152	119.3°	119.9°
C14	C15	N10	C3	159.1°	176.8°
C15	C14	N13	H13	166.6°	64.6°
C15	C14	H141	H142	119.4°	120.1°
C14	C15	H151	H152	122.0°	120.1°
C15	N10	C3	C4	119.1°	116.2°
C15	N10	C3	C2	64.2°	64.1°
C15	N10	C11	H111	148.2°	179.3°
C15	N10	C11	H112	94.0°	60.7°
N10	C15	C14	H141	57.3°	178.3°
N10	C15	C14	H142	176.9°	61.6°
N10	C15	H151	H152	122.0°	120.1°
N10	C3	C4	C2	176.7°	179.7°
N10	C3	C4	C5	2.1°	0.0°
N10	C3	C4	C8	177.6°	180.0°
N10	C3	C2	C1	177.7°	179.7°
C3	N10	C11	H111	39.1°	56.8°
C3	N10	C11	H112	78.7°	63.2°
C3	N10	C15	H151	39.8°	63.3°
C3	N10	C15	H152	81.6°	56.8°
N10	C3	C2	H2	2.4°	0.0°
C3	C4	C5	C8	179.7°	180.0°
C3	C4	C5	C6	180.0°	180.0°
C3	C4	C8	N7	179.8°	180.0°
C3	C4	C8	C9	0.5°	0.0°
C4	C3	C2	C1	0.9°	0.7°
C4	C3	C2	H2	179.2°	179.7°
C3	C4	C5	H5	0.0°	0.0°
C2	C3	C4	C5	178.8°	179.7°
C2	C3	C4	C8	0.9°	0.3°
C3	C2	C1	C9	0.5°	0.7°
C3	C2	C1	H2	180.0°	179.7°
C3	C2	C1	H1	179.5°	179.6°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	N7	0.0°	0.0°
C5	C4	C8	N7	0.5°	0.0°
C5	C4	C8	C9	179.2°	180.0°
C4	C5	C6	H6	179.9°	179.9°
C8	C4	C5	C6	0.3°	0.0°
C4	C8	N7	C6	0.5°	0.0°
C4	C8	N7	C9	179.7°	179.9°
C4	C8	C9	C1	0.2°	0.0°
C8	C4	C5	H5	179.7°	180.0°
C4	C8	N7	H7	179.5°	179.9°
C4	C8	C9	H9	179.8°	179.9°
C5	C6	N7	H6	180.0°	179.9°
C5	C6	N7	C8	0.3°	0.0°
C5	C6	N7	H7	179.7°	179.9°
C6	N7	C8	H7	180.0°	180.0°
C6	N7	C8	C9	179.2°	180.0°
N7	C6	C5	H5	180.0°	179.9°
N7	C8	C9	C1	179.8°	179.9°
C8	N7	C6	H6	179.8°	179.9°
N7	C8	C9	H9	0.2°	0.0°
C8	C9	C1	H9	180.0°	179.9°
C8	C9	C1	C2	0.2°	0.4°
C9	C8	N7	H7	0.8°	0.0°
C8	C9	C1	H1	179.8°	180.0°
C9	C1	C2	H1	180.0°	179.7°
C9	C1	C2	H2	179.5°	179.7°
C2	C1	C9	H9	179.8°	179.7°
H111	C11	C12	H121	99.4°	61.6°
H111	C11	C12	H122	19.7°	58.4°
H112	C11	C12	H121	18.5°	58.4°
H112	C11	C12	H122	137.5°	178.5°
H121	C12	N13	H13	26.5°	55.4°
H122	C12	N13	H13	92.5°	175.4°
H13	N13	C14	H141	73.2°	55.4°
H13	N13	C14	H142	46.4°	175.4°
H141	C14	C15	H151	62.1°	58.4°
H141	C14	C15	H152	176.6°	61.7°
H142	C14	C15	H151	57.5°	178.5°
H142	C14	C15	H152	63.8°	58.4°
H2	C2	C1	H1	0.5°	0.0°
H5	C5	C6	H6	0.1°	0.0°
H6	C6	N7	H7	0.2°	0.0°
H9	C9	C1	H1	0.2°	0.0°

Release date:	2013-04-03
Definition date:	2013-03-01
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZPQ