IF6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	0.00Å	1.43Å
O6	C6	sing	0.00Å	1.28Å
C6	O7	doub	0.00Å	1.27Å
C6	C5	sing	0.00Å	1.52Å
C5	C4	sing	0.00Å	1.53Å
C5	C	sing	0.00Å	1.55Å
C4	O4	sing	0.00Å	1.45Å
C4	C3	sing	0.00Å	1.51Å
C3	O3	sing	0.00Å	1.47Å
C3	C2	sing	0.00Å	1.53Å
C2	O	sing	0.00Å	1.40Å
C2	C1	sing	0.00Å	1.51Å
C1	C	sing	0.00Å	1.52Å
C	N1	sing	0.00Å	1.51Å
N1	C7	sing	0.00Å	1.51Å
C7	C8	sing	0.00Å	1.49Å
C8	C9	sing	0.00Å	1.53Å
C9	C16	sing	0.00Å	1.55Å
C16	C17	sing	0.00Å	1.53Å
C17	C18	sing	0.00Å	1.55Å
C18	C19	sing	0.00Å	1.55Å
C19	C21	sing	0.00Å	1.56Å
C21	N22	sing	0.00Å	1.49Å
N22	N25	doub	0.00Å	1.20Å
N25	N26	doub	0.00Å	1.20Å
O1	H1	sing	0.00Å	0.95Å
C1	HA	sing	0.00Å	1.10Å
O6	H6	sing	0.00Å	0.95Å
C5	H5	sing	0.00Å	1.10Å
C4	H4	sing	0.00Å	1.10Å
C	H	sing	0.00Å	1.10Å
O4	HB	sing	0.00Å	0.95Å
C3	H3	sing	0.00Å	1.10Å
O3	HC	sing	0.00Å	0.95Å
C2	H2	sing	0.00Å	1.10Å
O	HD	sing	0.00Å	0.95Å
N1	HE	sing	0.00Å	1.00Å
C7	H71C	sing	0.00Å	1.10Å
C7	H72C	sing	0.00Å	1.10Å
C8	H81C	sing	0.00Å	1.10Å
C8	H82C	sing	0.00Å	1.10Å
C9	H91C	sing	0.00Å	1.10Å
C9	H92C	sing	0.00Å	1.10Å
C16	H161	sing	0.00Å	1.10Å
C16	H162	sing	0.00Å	1.10Å
C17	H171	sing	0.00Å	1.10Å
C17	H172	sing	0.00Å	1.10Å
C18	H181	sing	0.00Å	1.10Å
C18	H182	sing	0.00Å	1.10Å
C19	H191	sing	0.00Å	1.10Å
C19	H192	sing	0.00Å	1.10Å
C21	H211	sing	0.00Å	1.10Å
C21	H212	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	119.4°	90.0°
O1	C1	C	108.2°	90.0°
C1	O1	H1	109.5°	90.0°
O1	C1	HA	107.6°	90.0°
O6	C6	O7	124.8°	90.0°
O6	C6	C5	115.6°	90.0°
C6	O6	H6	109.5°	90.0°
O7	C6	C5	119.6°	90.0°
C6	C5	C4	107.8°	90.0°
C6	C5	C	114.1°	90.0°
C6	C5	H5	108.6°	90.0°
C4	C5	C	109.4°	90.0°
C5	C4	O4	106.3°	90.0°
C5	C4	C3	112.5°	90.0°
C4	C5	H5	108.5°	90.0°
C5	C4	H4	108.2°	90.0°
C5	C	C1	112.4°	90.0°
C5	C	N1	115.7°	90.0°
C	C5	H5	108.3°	90.0°
C5	C	H	105.5°	90.0°
O4	C4	C3	111.9°	90.0°
O4	C4	H4	109.3°	90.0°
C4	O4	HB	109.5°	90.0°
C4	C3	O3	110.0°	90.0°
C4	C3	C2	110.4°	90.0°
C3	C4	H4	108.6°	90.0°
C4	C3	H3	108.2°	90.0°
O3	C3	C2	111.7°	90.0°
O3	C3	H3	108.6°	90.0°
C3	O3	HC	109.5°	90.0°
C3	C2	O	108.8°	90.0°
C3	C2	C1	107.5°	90.0°
C2	C3	H3	107.9°	90.0°
C3	C2	H2	108.9°	90.0°
O	C2	C1	111.7°	90.0°
O	C2	H2	110.7°	90.0°
C2	O	HD	109.5°	90.0°
C2	C1	C	107.9°	90.0°
C2	C1	HA	106.6°	90.0°
C1	C2	H2	109.1°	90.0°
C1	C	N1	110.8°	90.0°
C	C1	HA	106.5°	90.0°
C1	C	H	105.8°	90.0°
C	N1	C7	114.6°	90.0°
N1	C	H	105.8°	90.0°
C	N1	HE	108.2°	90.0°
N1	C7	C8	113.2°	90.0°
C7	N1	HE	108.2°	90.0°
N1	C7	H71C	108.6°	90.0°
N1	C7	H72C	108.5°	90.0°
C7	C8	C9	112.3°	90.0°
C8	C7	H71C	108.5°	90.0°
C8	C7	H72C	108.5°	90.0°
C7	C8	H81C	108.8°	90.0°
C7	C8	H82C	108.8°	90.0°
C8	C9	C16	111.9°	90.0°
C9	C8	H81C	108.7°	90.0°
C9	C8	H82C	108.8°	90.0°
C8	C9	H91C	108.8°	90.0°
C8	C9	H92C	108.9°	90.0°
C9	C16	C17	108.6°	90.0°
C16	C9	H91C	108.9°	90.0°
C16	C9	H92C	108.8°	90.0°
C9	C16	H161	109.7°	90.0°
C9	C16	H162	109.7°	90.0°
C16	C17	C18	116.2°	90.0°
C17	C16	H161	109.7°	90.0°
C17	C16	H162	109.7°	90.0°
C16	C17	H171	107.8°	90.0°
C16	C17	H172	107.8°	90.0°
C17	C18	C19	110.0°	90.0°
C18	C17	H171	107.8°	90.0°
C18	C17	H172	107.8°	90.0°
C17	C18	H181	109.3°	90.0°
C17	C18	H182	109.4°	90.0°
C18	C19	C21	115.4°	90.0°
C19	C18	H181	109.4°	90.0°
C19	C18	H182	109.3°	90.0°
C18	C19	H191	108.0°	90.0°
C18	C19	H192	107.9°	90.0°
C19	C21	N22	111.6°	90.0°
C21	C19	H191	107.9°	90.0°
C21	C19	H192	108.0°	90.0°
C19	C21	H211	108.9°	90.0°
C19	C21	H212	108.9°	90.0°
C21	N22	N25	129.0°	90.0°
N22	C21	H211	108.9°	90.0°
N22	C21	H212	108.9°	90.0°
N22	N25	N26	179.6°	90.0°
H71C	C7	H72C	109.5°	90.0°
H81C	C8	H82C	109.5°	90.0°
H91C	C9	H92C	109.5°	90.0°
H161	C16	H162	109.5°	90.0°
H171	C17	H172	109.5°	90.0°
H181	C18	H182	109.4°	90.0°
H191	C19	H192	109.5°	90.0°
H211	C21	H212	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C	C5	69.5°	90.0°
O1	C1	C2	C3	59.4°	90.0°
O1	C1	C2	O	60.0°	90.0°
O1	C1	C2	C	123.9°	90.0°
O1	C1	C2	HA	121.9°	90.0°
O1	C1	C	HA	115.4°	90.0°
O1	C1	C	N1	159.4°	90.0°
O1	C1	C	H	45.1°	90.0°
O1	C1	C2	H2	177.3°	90.0°
O6	C6	O7	C5	179.5°	90.0°
O6	C6	C5	C4	110.7°	90.0°
O6	C6	C5	C	127.6°	90.0°
O6	C6	C5	H5	6.7°	90.0°
O7	C6	C5	C4	68.9°	90.0°
O7	C6	C5	C	52.8°	90.0°
O7	C6	O6	H6	0.0°	90.0°
O7	C6	C5	H5	173.8°	90.0°
C6	C5	C4	C	124.6°	90.0°
C6	C5	C4	H5	117.4°	90.0°
C6	C5	C	H5	121.1°	90.0°
C6	C5	C4	O4	62.3°	90.0°
C6	C5	C4	C3	174.9°	90.0°
C6	C5	C	C1	173.5°	90.0°
C6	C5	C	N1	44.9°	90.0°
C5	C6	O6	H6	179.5°	90.0°
C6	C5	C4	H4	55.0°	90.0°
C6	C5	C	H	71.6°	90.0°
C4	C5	C	H5	118.1°	90.0°
C5	C4	O4	C3	123.1°	90.0°
C5	C4	O4	H4	116.6°	90.0°
C5	C4	C3	H4	119.7°	90.0°
C5	C4	C3	O3	179.2°	90.0°
C5	C4	C3	C2	57.1°	90.0°
C4	C5	C	C1	52.7°	90.0°
C4	C5	C	N1	75.9°	90.0°
C4	C5	C	H	167.6°	90.0°
C5	C4	O4	HB	180.0°	90.0°
C5	C4	C3	H3	60.8°	90.0°
C	C5	C4	O4	173.1°	90.0°
C	C5	C4	C3	50.3°	90.0°
C5	C	C1	C2	60.9°	90.0°
C5	C	C1	N1	131.1°	90.0°
C5	C	C1	H	114.7°	90.0°
C5	C	N1	H	116.4°	90.0°
C5	C	N1	C7	120.1°	90.0°
C5	C	C1	HA	175.1°	90.0°
C	C5	C4	H4	69.6°	90.0°
C5	C	N1	HE	0.6°	90.0°
O4	C4	C3	H4	120.8°	90.0°
O4	C4	C3	O3	59.7°	90.0°
O4	C4	C3	C2	176.6°	90.0°
O4	C4	C5	H5	55.1°	90.0°
O4	C4	C3	H3	58.8°	90.0°
C4	C3	O3	C2	122.9°	90.0°
C4	C3	O3	H3	118.2°	90.0°
C4	C3	C2	H3	118.0°	90.0°
C4	C3	C2	O	175.2°	90.0°
C4	C3	C2	C1	63.6°	90.0°
C3	C4	C5	H5	67.7°	90.0°
C3	C4	O4	HB	56.9°	90.0°
C4	C3	O3	HC	180.0°	90.0°
C4	C3	C2	H2	54.4°	90.0°
O3	C3	C2	H3	119.3°	90.0°
O3	C3	C2	O	52.5°	90.0°
O3	C3	C2	C1	173.7°	90.0°
O3	C3	C4	H4	61.1°	90.0°
O3	C3	C2	H2	68.2°	90.0°
C3	C2	O	C1	118.6°	90.0°
C3	C2	O	H2	119.6°	90.0°
C3	C2	C1	H2	117.9°	90.0°
C3	C2	C1	C	64.6°	90.0°
C3	C2	C1	HA	178.7°	90.0°
C2	C3	C4	H4	62.6°	90.0°
C2	C3	O3	HC	57.1°	90.0°
C3	C2	O	HD	180.0°	90.0°
O	C2	C1	H2	122.7°	90.0°
O	C2	C1	C	176.1°	90.0°
O	C2	C1	HA	62.0°	90.0°
O	C2	C3	H3	66.8°	90.0°
C2	C1	C	HA	114.1°	90.0°
C2	C1	C	N1	70.2°	90.0°
C2	C1	O1	H1	180.0°	90.0°
C2	C1	C	H	175.6°	90.0°
C1	C2	C3	H3	54.4°	90.0°
C1	C2	O	HD	61.4°	90.0°
C1	C	N1	H	114.2°	90.0°
C1	C	N1	C7	110.5°	90.0°
C	C1	O1	H1	56.2°	90.0°
C1	C	C5	H5	65.4°	90.0°
C	C1	C2	H2	53.4°	90.0°
C1	C	N1	HE	128.8°	90.0°
C	N1	C7	HE	120.7°	90.0°
C	N1	C7	C8	168.8°	90.0°
N1	C	C1	HA	44.0°	90.0°
N1	C	C5	H5	166.0°	90.0°
C	N1	C7	H71C	70.6°	90.0°
C	N1	C7	H72C	48.3°	90.0°
N1	C7	C8	H71C	120.6°	90.0°
N1	C7	C8	H72C	120.5°	90.0°
N1	C7	C8	C9	179.4°	90.0°
C7	N1	C	H	3.7°	90.0°
N1	C7	H71C	H72C	118.3°	90.0°
N1	C7	C8	H81C	59.0°	90.0°
N1	C7	C8	H82C	60.1°	90.0°
C7	C8	C9	H81C	120.4°	90.0°
C7	C8	C9	H82C	120.5°	90.0°
C7	C8	C9	C16	175.0°	90.0°
C8	C7	N1	HE	48.1°	90.0°
C8	C7	H71C	H72C	118.3°	90.0°
C7	C8	H81C	H82C	118.7°	90.0°
C7	C8	C9	H91C	64.6°	90.0°
C7	C8	C9	H92C	54.7°	90.0°
C8	C9	C16	H91C	120.4°	90.0°
C8	C9	C16	H92C	120.4°	90.0°
C8	C9	C16	C17	180.0°	90.0°
C9	C8	C7	H71C	60.0°	90.0°
C9	C8	C7	H72C	58.9°	90.0°
C9	C8	H81C	H82C	118.7°	90.0°
C8	C9	H91C	H92C	118.9°	90.0°
C8	C9	C16	H161	60.1°	90.0°
C8	C9	C16	H162	60.2°	90.0°
C9	C16	C17	H161	119.9°	90.0°
C9	C16	C17	H162	119.8°	90.0°
C9	C16	C17	C18	157.3°	90.0°
C16	C9	C8	H81C	54.6°	90.0°
C16	C9	C8	H82C	64.5°	90.0°
C16	C9	H91C	H92C	118.9°	90.0°
C9	C16	H161	H162	120.4°	90.0°
C9	C16	C17	H171	36.3°	90.0°
C9	C16	C17	H172	81.7°	90.0°
C16	C17	C18	H171	121.0°	90.0°
C16	C17	C18	H172	121.0°	90.0°
C16	C17	C18	C19	151.1°	90.0°
C17	C16	C9	H91C	59.7°	90.0°
C17	C16	C9	H92C	59.6°	90.0°
C17	C16	H161	H162	120.4°	90.0°
C16	C17	H171	H172	116.9°	90.0°
C16	C17	C18	H181	88.8°	90.0°
C16	C17	C18	H182	31.0°	90.0°
C17	C18	C19	H181	120.1°	90.0°
C17	C18	C19	H182	120.1°	90.0°
C17	C18	C19	C21	53.9°	90.0°
C18	C17	C16	H161	82.8°	90.0°
C18	C17	C16	H162	37.5°	90.0°
C18	C17	H171	H172	117.0°	90.0°
C17	C18	H181	H182	119.8°	90.0°
C17	C18	C19	H191	174.8°	90.0°
C17	C18	C19	H192	67.0°	90.0°
C18	C19	C21	H191	120.9°	90.0°
C18	C19	C21	H192	120.9°	90.0°
C18	C19	C21	N22	98.9°	90.0°
C19	C18	C17	H171	30.1°	90.0°
C19	C18	C17	H172	88.0°	90.0°
C19	C18	H181	H182	119.7°	90.0°
C18	C19	H191	H192	117.3°	90.0°
C18	C19	C21	H211	21.4°	90.0°
C18	C19	C21	H212	140.8°	90.0°
C19	C21	N22	H211	120.3°	90.0°
C19	C21	N22	H212	120.3°	90.0°
C19	C21	N22	N25	131.0°	90.0°
C21	C19	C18	H181	66.2°	90.0°
C21	C19	C18	H182	174.0°	90.0°
C21	C19	H191	H192	117.3°	90.0°
C19	C21	H211	H212	119.0°	90.0°
C21	N22	N25	N26	176.6°	90.0°
N22	C21	C19	H191	140.2°	90.0°
N22	C21	C19	H192	21.9°	90.0°
N22	C21	H211	H212	119.0°	90.0°
N25	N22	C21	H211	10.7°	90.0°
N25	N22	C21	H212	108.7°	90.0°
H1	O1	C1	HA	58.5°	90.0°
HA	C1	C	H	70.3°	90.0°
HA	C1	C2	H2	60.7°	90.0°
H5	C5	C4	H4	172.4°	90.0°
H5	C5	C	H	49.4°	90.0°
H4	C4	O4	HB	63.4°	90.0°
H4	C4	C3	H3	179.5°	90.0°
H	C	N1	HE	117.0°	90.0°
H3	C3	O3	HC	61.8°	90.0°
H3	C3	C2	H2	172.5°	90.0°
H2	C2	O	HD	60.4°	90.0°
HE	N1	C7	H71C	168.6°	90.0°
HE	N1	C7	H72C	72.5°	90.0°
H71C	C7	C8	H81C	179.6°	90.0°
H71C	C7	C8	H82C	60.5°	90.0°
H72C	C7	C8	H81C	61.5°	90.0°
H72C	C7	C8	H82C	179.4°	90.0°
H81C	C8	C9	H91C	175.0°	90.0°
H81C	C8	C9	H92C	65.8°	90.0°
H82C	C8	C9	H91C	55.9°	90.0°
H82C	C8	C9	H92C	175.1°	90.0°
H91C	C9	C16	H161	179.5°	90.0°
H91C	C9	C16	H162	60.2°	90.0°
H92C	C9	C16	H161	60.3°	90.0°
H92C	C9	C16	H162	179.4°	90.0°
H161	C16	C17	H171	156.2°	90.0°
H161	C16	C17	H172	38.2°	90.0°
H162	C16	C17	H171	83.5°	90.0°
H162	C16	C17	H172	158.4°	90.0°
H171	C17	C18	H181	150.2°	90.0°
H171	C17	C18	H182	90.0°	90.0°
H172	C17	C18	H181	32.2°	90.0°
H172	C17	C18	H182	152.0°	90.0°
H181	C18	C19	H191	54.7°	90.0°
H181	C18	C19	H192	172.9°	90.0°
H182	C18	C19	H191	65.1°	90.0°
H182	C18	C19	H192	53.1°	90.0°
H191	C19	C21	H211	99.5°	90.0°
H191	C19	C21	H212	19.9°	90.0°
H192	C19	C21	H211	142.2°	90.0°
H192	C19	C21	H212	98.4°	90.0°

Release date:	2017-04-12
Definition date:	2016-03-22
Last modified:	2017-04-07
Release status:	REL
Processing site:	EBI
Derived from:	5G0Q