449

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAA	CAB	sing	1.53Å	1.52Å
CAA	CAE	sing	1.53Å	1.52Å
CAB	NAK	sing	1.47Å	1.45Å
CAC	CAD	sing	1.53Å	1.45Å
CAC	NAK	sing	1.47Å	1.46Å
CAD	CAE	sing	1.53Å	1.53Å
CAE	CAH	sing	1.51Å	1.52Å
CAF	NAK	sing	1.47Å	1.45Å
CAG	NAK	sing	1.47Å	1.45Å
CAH	OAI	sing	1.34Å	1.26Å
CAH	OAJ	doub	1.21Å	1.26Å
CAA	HAA	sing	1.09Å	1.10Å
CAA	HAAA	sing	1.09Å	1.10Å
CAB	HAB	sing	1.09Å	1.10Å
CAB	HABA	sing	1.09Å	1.10Å
CAC	HAC	sing	1.09Å	1.10Å
CAC	HACA	sing	1.09Å	1.10Å
CAD	HAD	sing	1.09Å	1.10Å
CAD	HADA	sing	1.09Å	1.10Å
CAE	HAE	sing	1.09Å	1.10Å
CAF	HAF	sing	1.09Å	1.10Å
CAF	HAFA	sing	1.09Å	1.10Å
CAF	HAFB	sing	1.09Å	1.10Å
CAG	HAG	sing	1.09Å	1.10Å
CAG	HAGA	sing	1.09Å	1.10Å
CAG	HAGB	sing	1.09Å	1.10Å
OAI	HAI	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAB	CAA	CAE	116.3°	109.3°
CAA	CAB	NAK	115.1°	109.7°
CAB	CAA	HAA	107.7°	109.5°
CAB	CAA	HAAA	107.7°	109.5°
CAA	CAB	HAB	108.0°	109.5°
CAA	CAB	HABA	108.0°	109.5°
CAA	CAE	CAD	101.2°	109.1°
CAA	CAE	CAH	112.1°	109.6°
CAE	CAA	HAA	107.7°	109.5°
CAE	CAA	HAAA	107.7°	109.6°
CAA	CAE	HAE	109.7°	109.5°
CAB	NAK	CAC	106.9°	109.8°
CAB	NAK	CAF	109.0°	109.4°
CAB	NAK	CAG	111.1°	109.4°
NAK	CAB	HAB	108.1°	109.4°
NAK	CAB	HABA	108.0°	109.4°
CAD	CAC	NAK	116.8°	109.6°
CAC	CAD	CAE	116.6°	109.3°
CAD	CAC	HAC	107.6°	109.4°
CAD	CAC	HACA	107.6°	109.5°
CAC	CAD	HAD	107.7°	109.5°
CAC	CAD	HADA	107.6°	109.5°
CAC	NAK	CAF	111.4°	109.4°
CAC	NAK	CAG	109.6°	109.4°
NAK	CAC	HAC	107.6°	109.4°
NAK	CAC	HACA	107.6°	109.5°
CAD	CAE	CAH	114.1°	109.5°
CAE	CAD	HAD	107.7°	109.6°
CAE	CAD	HADA	107.7°	109.5°
CAD	CAE	HAE	109.6°	109.5°
CAE	CAH	OAI	120.1°	120.0°
CAE	CAH	OAJ	119.0°	120.0°
CAH	CAE	HAE	109.8°	109.6°
CAF	NAK	CAG	108.9°	109.3°
NAK	CAF	HAF	109.5°	109.5°
NAK	CAF	HAFA	109.4°	109.5°
NAK	CAF	HAFB	109.4°	109.4°
NAK	CAG	HAG	109.5°	109.5°
NAK	CAG	HAGA	109.5°	109.5°
NAK	CAG	HAGB	109.5°	109.4°
OAI	CAH	OAJ	120.9°	120.0°
CAH	OAI	HAI	109.5°	117.1°
HAA	CAA	HAAA	109.5°	109.5°
HAB	CAB	HABA	109.5°	109.4°
HAC	CAC	HACA	109.5°	109.4°
HAD	CAD	HADA	109.5°	109.6°
HAF	CAF	HAFA	109.5°	109.5°
HAF	CAF	HAFB	109.5°	109.5°
HAFA	CAF	HAFB	109.5°	109.4°
HAG	CAG	HAGA	109.5°	109.5°
HAG	CAG	HAGB	109.5°	109.5°
HAGA	CAG	HAGB	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAB	CAA	CAE	HAA	121.0°	119.9°
CAB	CAA	CAE	HAAA	121.0°	120.0°
CAA	CAB	NAK	HAB	120.8°	120.0°
CAA	CAB	NAK	HABA	120.8°	120.2°
CAA	CAB	NAK	CAC	48.5°	63.1°
CAB	CAA	CAE	CAD	50.9°	56.9°
CAB	CAA	CAE	CAH	173.0°	176.8°
CAA	CAB	NAK	CAF	169.0°	176.8°
CAA	CAB	NAK	CAG	71.0°	57.0°
CAB	CAA	HAA	HAAA	116.9°	120.0°
CAA	CAB	HAB	HABA	117.4°	120.0°
CAB	CAA	CAE	HAE	64.8°	62.9°
CAE	CAA	CAB	NAK	55.3°	59.9°
CAA	CAE	CAD	CAC	52.8°	56.9°
CAA	CAE	CAD	CAH	120.6°	119.9°
CAA	CAE	CAD	HAE	115.8°	119.8°
CAA	CAE	CAH	HAE	122.1°	120.2°
CAA	CAE	CAH	OAI	125.3°	180.0°
CAA	CAE	CAH	OAJ	54.1°	0.0°
CAE	CAA	HAA	HAAA	116.9°	120.2°
CAE	CAA	CAB	HAB	65.6°	60.1°
CAE	CAA	CAB	HABA	176.1°	180.0°
CAA	CAE	CAD	HAD	173.8°	176.8°
CAA	CAE	CAD	HADA	68.2°	63.0°
CAB	NAK	CAC	CAD	51.2°	63.1°
CAB	NAK	CAC	CAF	119.0°	120.2°
CAB	NAK	CAC	CAG	120.4°	120.1°
CAB	NAK	CAF	CAG	121.3°	119.8°
NAK	CAB	CAA	HAA	65.7°	60.0°
NAK	CAB	CAA	HAAA	176.3°	179.9°
NAK	CAB	HAB	HABA	117.4°	119.8°
CAB	NAK	CAC	HAC	172.3°	176.9°
CAB	NAK	CAC	HACA	69.9°	57.0°
CAB	NAK	CAF	HAF	180.0°	60.0°
CAB	NAK	CAF	HAFA	60.0°	180.0°
CAB	NAK	CAF	HAFB	60.0°	60.1°
CAB	NAK	CAG	HAG	180.0°	60.0°
CAB	NAK	CAG	HAGA	60.0°	180.0°
CAB	NAK	CAG	HAGB	60.0°	60.0°
CAD	CAC	NAK	HAC	121.1°	120.0°
CAD	CAC	NAK	HACA	121.1°	120.1°
CAC	CAD	CAE	HAD	121.0°	119.9°
CAC	CAD	CAE	HADA	121.0°	119.9°
CAC	CAD	CAE	CAH	173.4°	176.8°
CAD	CAC	NAK	CAF	170.2°	176.7°
CAD	CAC	NAK	CAG	69.3°	56.9°
CAD	CAC	HAC	HACA	116.7°	120.0°
CAC	CAD	HAD	HADA	116.8°	120.1°
CAC	CAD	CAE	HAE	63.0°	62.9°
NAK	CAC	CAD	CAE	58.8°	60.0°
CAC	NAK	CAF	CAG	120.9°	119.8°
CAC	NAK	CAB	HAB	72.3°	57.0°
CAC	NAK	CAB	HABA	169.3°	176.7°
NAK	CAC	HAC	HACA	116.6°	119.9°
NAK	CAC	CAD	HAD	179.8°	180.0°
NAK	CAC	CAD	HADA	62.2°	59.9°
CAC	NAK	CAF	HAF	62.2°	179.6°
CAC	NAK	CAF	HAFA	57.8°	59.6°
CAC	NAK	CAF	HAFB	177.7°	60.3°
CAC	NAK	CAG	HAG	62.1°	60.4°
CAC	NAK	CAG	HAGA	177.9°	59.7°
CAC	NAK	CAG	HAGB	57.9°	179.7°
CAD	CAE	CAH	HAE	123.5°	120.2°
CAD	CAE	CAH	OAI	120.4°	60.4°
CAD	CAE	CAH	OAJ	60.2°	119.7°
CAD	CAE	CAA	HAA	70.1°	63.0°
CAD	CAE	CAA	HAAA	171.9°	176.9°
CAE	CAD	CAC	HAC	179.9°	179.9°
CAE	CAD	CAC	HACA	62.2°	60.1°
CAE	CAD	HAD	HADA	116.8°	120.1°
CAE	CAH	OAI	OAJ	179.3°	179.9°
CAH	CAE	CAA	HAA	52.0°	56.9°
CAH	CAE	CAA	HAAA	66.0°	63.2°
CAH	CAE	CAD	HAD	65.5°	63.2°
CAH	CAE	CAD	HADA	52.4°	56.9°
CAE	CAH	OAI	HAI	179.3°	180.0°
CAF	NAK	CAB	HAB	48.2°	63.2°
CAF	NAK	CAB	HABA	70.1°	56.6°
CAF	NAK	CAC	HAC	68.7°	56.7°
CAF	NAK	CAC	HACA	49.1°	63.2°
NAK	CAF	HAF	HAFA	120.0°	120.0°
NAK	CAF	HAF	HAFB	120.0°	120.0°
NAK	CAF	HAFA	HAFB	119.9°	119.9°
CAF	NAK	CAG	HAG	59.9°	179.8°
CAF	NAK	CAG	HAGA	60.1°	60.2°
CAF	NAK	CAG	HAGB	179.9°	59.8°
CAG	NAK	CAB	HAB	168.2°	177.0°
CAG	NAK	CAB	HABA	49.9°	63.2°
CAG	NAK	CAC	HAC	51.8°	63.1°
CAG	NAK	CAC	HACA	169.7°	177.0°
CAG	NAK	CAF	HAF	58.7°	59.8°
CAG	NAK	CAF	HAFA	178.7°	60.2°
CAG	NAK	CAF	HAFB	61.3°	179.9°
NAK	CAG	HAG	HAGA	120.0°	120.0°
NAK	CAG	HAG	HAGB	120.0°	120.0°
NAK	CAG	HAGA	HAGB	120.0°	119.9°
OAI	CAH	CAE	HAE	3.1°	59.8°
OAJ	CAH	CAE	HAE	176.2°	120.2°
OAJ	CAH	OAI	HAI	0.0°	0.0°
HAA	CAA	CAB	HAB	173.4°	180.0°
HAA	CAA	CAB	HABA	55.1°	60.1°
HAA	CAA	CAE	HAE	174.2°	177.2°
HAAA	CAA	CAB	HAB	55.4°	59.9°
HAAA	CAA	CAB	HABA	62.9°	60.0°
HAAA	CAA	CAE	HAE	56.2°	57.0°
HAC	CAC	CAD	HAD	59.1°	60.1°
HAC	CAC	CAD	HADA	58.9°	60.1°
HACA	CAC	CAD	HAD	58.8°	59.9°
HACA	CAC	CAD	HADA	176.7°	180.0°
HAD	CAD	CAE	HAE	58.1°	57.0°
HADA	CAD	CAE	HAE	176.0°	177.2°
HAF	CAF	HAFA	HAFB	120.1°	120.0°
HAG	CAG	HAGA	HAGB	120.0°	120.0°

Release date:	2014-09-17
Definition date:	2014-04-02
Last modified:	2014-09-12
Release status:	REL
Processing site:	EBI
Derived from:	4CWD