42M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAA	OAN	sing	1.43Å	1.57Å
OAN	CAR	sing	1.36Å	1.37Å
CAR	CAK	sing	1.39Å	1.40Å	Aromatic
CAR	CAS	doub	1.39Å	1.42Å	Aromatic
CAK	CAP	doub	1.38Å	1.40Å	Aromatic
CAP	CAM	sing	1.51Å	1.55Å
CAP	CAG	sing	1.38Å	1.39Å	Aromatic
CAM	OAD	sing	1.43Å	1.46Å
CAG	CAI	doub	1.38Å	1.39Å	Aromatic
CAI	CAS	sing	1.39Å	1.40Å	Aromatic
CAS	OAO	sing	1.36Å	1.40Å
OAO	CAT	sing	1.35Å	1.40Å
CAT	CAJ	sing	1.39Å	1.40Å	Aromatic
CAT	CAU	doub	1.42Å	1.39Å	Aromatic
CAJ	CAH	doub	1.36Å	1.40Å	Aromatic
CAH	CAQ	sing	1.41Å	1.38Å	Aromatic
CAQ	NAV	sing	1.34Å	1.34Å
CAQ	CAL	doub	1.40Å	1.38Å	Aromatic
NAV	OAE	sing	1.22Å	1.41Å
NAV	OAB	doub	1.22Å	1.43Å
CAL	CAU	sing	1.40Å	1.40Å	Aromatic
CAU	NAW	sing	1.34Å	1.32Å
NAW	OAF	sing	1.22Å	1.46Å
NAW	OAC	doub	1.22Å	1.44Å
OAF	HAF	sing	0.97Å	0.95Å
OAE	HAE	sing	0.97Å	0.95Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å
CAK	HAK	sing	1.08Å	1.08Å
CAM	HAM1	sing	1.09Å	1.10Å
CAM	HAM2	sing	1.09Å	1.10Å
CAG	HAG	sing	1.08Å	1.08Å
OAD	HAD	sing	0.97Å	0.95Å
CAI	HAI	sing	1.08Å	1.08Å
CAJ	HAJ	sing	1.08Å	1.08Å
CAH	HAH	sing	1.08Å	1.08Å
CAL	HAL	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAA	OAN	CAR	112.3°	117.0°
OAN	CAA	HAA1	109.5°	109.5°
OAN	CAA	HAA2	109.4°	109.4°
OAN	CAA	HAA3	109.5°	109.5°
OAN	CAR	CAK	117.9°	120.1°
OAN	CAR	CAS	122.1°	120.1°
CAK	CAR	CAS	119.9°	119.8°
CAR	CAK	CAP	120.0°	120.0°
CAR	CAK	HAK	120.0°	120.0°
CAR	CAS	CAI	118.9°	119.9°
CAR	CAS	OAO	120.5°	120.1°
CAK	CAP	CAM	119.6°	119.9°
CAK	CAP	CAG	120.4°	120.2°
CAP	CAK	HAK	120.0°	120.0°
CAM	CAP	CAG	120.1°	119.9°
CAP	CAM	OAD	117.0°	109.4°
CAP	CAM	HAM1	107.6°	109.5°
CAP	CAM	HAM2	107.5°	109.5°
CAP	CAG	CAI	119.8°	120.2°
CAP	CAG	HAG	120.1°	119.9°
OAD	CAM	HAM1	107.5°	109.4°
OAD	CAM	HAM2	107.5°	109.5°
CAM	OAD	HAD	109.5°	114.0°
CAG	CAI	CAS	121.0°	120.0°
CAI	CAG	HAG	120.1°	120.0°
CAG	CAI	HAI	119.5°	120.0°
CAI	CAS	OAO	120.6°	120.1°
CAS	CAI	HAI	119.5°	120.0°
CAS	OAO	CAT	130.1°	118.0°
OAO	CAT	CAJ	121.4°	120.0°
OAO	CAT	CAU	122.1°	120.0°
CAJ	CAT	CAU	116.5°	120.0°
CAT	CAJ	CAH	121.5°	120.6°
CAT	CAJ	HAJ	119.3°	119.6°
CAT	CAU	CAL	121.7°	119.5°
CAT	CAU	NAW	118.4°	120.2°
CAJ	CAH	CAQ	121.5°	120.6°
CAH	CAJ	HAJ	119.3°	119.8°
CAJ	CAH	HAH	119.2°	119.7°
CAH	CAQ	NAV	121.4°	120.0°
CAH	CAQ	CAL	117.2°	119.9°
CAQ	CAH	HAH	119.2°	119.8°
NAV	CAQ	CAL	121.3°	120.0°
CAQ	NAV	OAE	120.1°	120.0°
CAQ	NAV	OAB	123.2°	120.0°
CAQ	CAL	CAU	121.6°	119.5°
CAQ	CAL	HAL	119.2°	120.3°
OAE	NAV	OAB	116.7°	120.0°
NAV	OAE	HAE	109.5°	117.0°
CAL	CAU	NAW	119.9°	120.2°
CAU	CAL	HAL	119.2°	120.3°
CAU	NAW	OAF	118.5°	120.0°
CAU	NAW	OAC	120.5°	120.0°
OAF	NAW	OAC	120.8°	120.0°
NAW	OAF	HAF	109.5°	117.0°
HAA1	CAA	HAA2	109.5°	109.4°
HAA1	CAA	HAA3	109.5°	109.5°
HAA2	CAA	HAA3	109.5°	109.5°
HAM1	CAM	HAM2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAA	OAN	CAR	CAK	48.9°	0.1°
CAA	OAN	CAR	CAS	130.8°	179.7°
OAN	CAA	HAA1	HAA2	120.0°	120.0°
OAN	CAA	HAA1	HAA3	120.0°	120.0°
OAN	CAA	HAA2	HAA3	120.0°	120.0°
OAN	CAR	CAK	CAS	179.7°	179.7°
OAN	CAR	CAK	CAP	179.0°	180.0°
OAN	CAR	CAS	CAI	179.3°	179.8°
OAN	CAR	CAS	OAO	0.9°	0.0°
CAR	OAN	CAA	HAA1	180.0°	60.0°
CAR	OAN	CAA	HAA2	60.0°	59.9°
CAR	OAN	CAA	HAA3	60.0°	180.0°
OAN	CAR	CAK	HAK	1.0°	0.1°
CAR	CAK	CAP	HAK	180.0°	179.9°
CAR	CAK	CAP	CAM	179.5°	179.9°
CAR	CAK	CAP	CAG	1.5°	0.1°
CAK	CAR	CAS	CAI	1.0°	0.5°
CAK	CAR	CAS	OAO	179.5°	179.7°
CAS	CAR	CAK	CAP	1.3°	0.3°
CAR	CAS	CAI	CAG	0.9°	0.5°
CAR	CAS	CAI	OAO	178.5°	179.8°
CAR	CAS	OAO	CAT	168.3°	80.7°
CAS	CAR	CAK	HAK	178.7°	179.7°
CAR	CAS	CAI	HAI	179.1°	179.7°
CAK	CAP	CAM	CAG	178.0°	180.0°
CAK	CAP	CAM	OAD	102.1°	90.1°
CAK	CAP	CAG	CAI	1.3°	0.0°
CAK	CAP	CAM	HAM1	136.8°	150.0°
CAK	CAP	CAM	HAM2	18.9°	30.0°
CAK	CAP	CAG	HAG	178.7°	180.0°
CAP	CAM	OAD	HAM1	121.1°	120.0°
CAP	CAM	OAD	HAM2	121.1°	120.0°
CAM	CAP	CAG	CAI	179.3°	180.0°
CAM	CAP	CAK	HAK	0.5°	0.0°
CAP	CAM	HAM1	HAM2	116.6°	120.0°
CAM	CAP	CAG	HAG	0.7°	0.0°
CAP	CAM	OAD	HAD	180.0°	180.0°
CAG	CAP	CAM	OAD	79.9°	90.0°
CAP	CAG	CAI	HAG	180.0°	180.0°
CAP	CAG	CAI	CAS	1.0°	0.2°
CAG	CAP	CAK	HAK	178.5°	180.0°
CAG	CAP	CAM	HAM1	41.2°	30.0°
CAG	CAP	CAM	HAM2	159.1°	150.0°
CAP	CAG	CAI	HAI	178.9°	180.0°
OAD	CAM	HAM1	HAM2	116.6°	120.0°
CAG	CAI	CAS	HAI	180.0°	179.8°
CAG	CAI	CAS	OAO	179.3°	179.8°
CAI	CAS	OAO	CAT	13.3°	99.1°
CAS	CAI	CAG	HAG	179.0°	179.8°
CAS	OAO	CAT	CAJ	113.2°	5.7°
CAS	OAO	CAT	CAU	69.2°	174.6°
OAO	CAS	CAI	HAI	0.7°	0.1°
OAO	CAT	CAJ	CAU	177.7°	179.7°
OAO	CAT	CAJ	CAH	178.6°	179.9°
OAO	CAT	CAU	CAL	178.1°	179.8°
OAO	CAT	CAU	NAW	0.9°	0.1°
OAO	CAT	CAJ	HAJ	1.4°	0.1°
CAT	CAJ	CAH	HAJ	180.0°	180.0°
CAT	CAJ	CAH	CAQ	0.4°	0.1°
CAJ	CAT	CAU	CAL	0.4°	0.5°
CAJ	CAT	CAU	NAW	178.6°	179.8°
CAT	CAJ	CAH	HAH	179.6°	180.0°
CAU	CAT	CAJ	CAH	0.9°	0.2°
CAT	CAU	CAL	CAQ	0.6°	0.5°
CAT	CAU	CAL	NAW	179.0°	179.7°
CAT	CAU	NAW	OAF	33.4°	180.0°
CAT	CAU	NAW	OAC	151.0°	0.0°
CAU	CAT	CAJ	HAJ	179.1°	179.8°
CAT	CAU	CAL	HAL	179.4°	179.7°
CAJ	CAH	CAQ	HAH	180.0°	179.9°
CAJ	CAH	CAQ	NAV	178.7°	180.0°
CAJ	CAH	CAQ	CAL	0.7°	0.1°
CAH	CAQ	NAV	CAL	179.4°	179.9°
CAH	CAQ	NAV	OAE	141.8°	0.1°
CAH	CAQ	NAV	OAB	36.9°	180.0°
CAH	CAQ	CAL	CAU	1.1°	0.2°
CAQ	CAH	CAJ	HAJ	179.6°	179.9°
CAH	CAQ	CAL	HAL	178.9°	180.0°
CAQ	NAV	OAE	OAB	178.8°	179.9°
NAV	CAQ	CAL	CAU	178.3°	179.7°
CAQ	NAV	OAE	HAE	178.8°	179.9°
NAV	CAQ	CAH	HAH	1.3°	0.1°
NAV	CAQ	CAL	HAL	1.7°	0.1°
CAL	CAQ	NAV	OAE	37.5°	180.0°
CAL	CAQ	NAV	OAB	143.7°	0.1°
CAQ	CAL	CAU	HAL	180.0°	179.8°
CAQ	CAL	CAU	NAW	179.6°	179.7°
CAL	CAQ	CAH	HAH	179.3°	179.9°
OAB	NAV	OAE	HAE	0.0°	0.0°
CAL	CAU	NAW	OAF	145.6°	0.2°
CAL	CAU	NAW	OAC	30.0°	179.8°
CAU	NAW	OAF	OAC	175.6°	180.0°
CAU	NAW	OAF	HAF	175.6°	180.0°
NAW	CAU	CAL	HAL	0.4°	0.0°
OAC	NAW	OAF	HAF	0.0°	0.0°
HAA1	CAA	HAA2	HAA3	120.0°	120.0°
HAM1	CAM	OAD	HAD	58.9°	60.1°
HAM2	CAM	OAD	HAD	58.9°	60.0°
HAG	CAG	CAI	HAI	1.1°	0.0°
HAJ	CAJ	CAH	HAH	0.4°	0.1°

Release date:	2012-09-21
Definition date:	2011-12-11
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4ABW