M3W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAD	CAC	sing	1.38Å	1.40Å	Aromatic
CAD	CAE	doub	1.40Å	1.39Å	Aromatic
CAC	CAB	doub	1.38Å	1.39Å	Aromatic
CAB	CAA	sing	1.51Å	1.41Å
CAB	CAG	sing	1.38Å	1.40Å	Aromatic
CAG	CAF	doub	1.38Å	1.38Å	Aromatic
CAF	CAE	sing	1.40Å	1.42Å	Aromatic
CAE	CAH	sing	1.48Å	1.41Å
CAH	NAI	doub	1.31Å	1.37Å
CAH	NAS	sing	1.37Å	1.42Å
NAI	CAJ	sing	1.35Å	1.37Å
CAJ	CAO	sing	1.40Å	1.42Å	Aromatic
CAJ	CAK	doub	1.41Å	1.42Å	Aromatic
CAO	CAP	sing	1.51Å	1.42Å
CAO	CAN	doub	1.37Å	1.40Å	Aromatic
CAN	CAM	sing	1.39Å	1.40Å	Aromatic
CAM	CAL	doub	1.38Å	1.39Å	Aromatic
CAL	CAK	sing	1.39Å	1.39Å	Aromatic
CAK	CAQ	sing	1.47Å	1.39Å
CAQ	OAR	doub	1.22Å	1.23Å
CAQ	NAS	sing	1.35Å	1.40Å
CAD	HAD	sing	1.08Å	1.08Å
CAC	HAC	sing	1.08Å	1.08Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å
CAG	HAG	sing	1.08Å	1.08Å
CAF	HAF	sing	1.08Å	1.08Å
NAS	HAS	sing	0.97Å	1.00Å
CAP	HAP1	sing	1.09Å	1.10Å
CAP	HAP2	sing	1.09Å	1.10Å
CAP	HAP3	sing	1.09Å	1.10Å
CAN	HAN	sing	1.08Å	1.08Å
CAM	HAM	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)
CAC	CAD	CAE	120.9°	119.8°
CAD	CAC	CAB	121.1°	120.2°
CAC	CAD	HAD	119.5°	120.1°
CAD	CAC	HAC	119.5°	119.8°
CAD	CAE	CAF	117.5°	119.7°
CAD	CAE	CAH	118.7°	120.1°
CAE	CAD	HAD	119.6°	120.1°
CAC	CAB	CAA	119.1°	119.9°
CAC	CAB	CAG	118.7°	120.3°
CAB	CAC	HAC	119.5°	120.0°
CAA	CAB	CAG	122.2°	119.8°
CAB	CAA	HAA1	109.5°	109.5°
CAB	CAA	HAA2	109.5°	109.5°
CAB	CAA	HAA3	109.5°	109.5°
CAB	CAG	CAF	120.6°	120.1°
CAB	CAG	HAG	119.7°	120.0°
CAG	CAF	CAE	121.3°	119.9°
CAF	CAG	HAG	119.7°	119.9°
CAG	CAF	HAF	119.3°	120.0°
CAF	CAE	CAH	123.6°	120.2°
CAE	CAF	HAF	119.4°	120.1°
CAE	CAH	NAI	120.3°	118.4°
CAE	CAH	NAS	120.3°	118.4°
NAI	CAH	NAS	119.2°	123.1°
CAH	NAI	CAJ	120.6°	121.6°
CAH	NAS	CAQ	121.6°	120.4°
CAH	NAS	HAS	119.2°	119.8°
NAI	CAJ	CAO	119.5°	121.5°
NAI	CAJ	CAK	120.4°	119.2°
CAO	CAJ	CAK	120.0°	119.3°
CAJ	CAO	CAP	122.2°	120.1°
CAJ	CAO	CAN	119.5°	119.8°
CAJ	CAK	CAL	119.6°	119.9°
CAJ	CAK	CAQ	120.5°	118.2°
CAP	CAO	CAN	118.3°	120.1°
CAO	CAP	HAP1	109.5°	109.5°
CAO	CAP	HAP2	109.5°	109.5°
CAO	CAP	HAP3	109.5°	109.5°
CAO	CAN	CAM	119.4°	121.0°
CAO	CAN	HAN	120.3°	119.5°
CAN	CAM	CAL	121.4°	120.6°
CAM	CAN	HAN	120.3°	119.6°
CAN	CAM	HAM	119.3°	119.7°
CAM	CAL	CAK	120.0°	119.5°
CAL	CAM	HAM	119.3°	119.7°
CAM	CAL	HAL	120.0°	120.3°
CAL	CAK	CAQ	119.9°	121.9°
CAK	CAL	HAL	120.0°	120.3°
CAK	CAQ	OAR	123.7°	121.3°
CAK	CAQ	NAS	117.6°	117.5°
OAR	CAQ	NAS	118.7°	121.3°
CAQ	NAS	HAS	119.2°	119.8°
HAA1	CAA	HAA2	109.5°	109.5°
HAA1	CAA	HAA3	109.4°	109.5°
HAA2	CAA	HAA3	109.4°	109.5°
HAP1	CAP	HAP2	109.5°	109.5°
HAP1	CAP	HAP3	109.5°	109.5°
HAP2	CAP	HAP3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAC	CAD	CAE	HAD	180.0°	179.8°
CAD	CAC	CAB	HAC	180.0°	179.9°
CAD	CAC	CAB	CAA	179.0°	180.0°
CAD	CAC	CAB	CAG	1.1°	0.0°
CAC	CAD	CAE	CAF	3.0°	0.1°
CAC	CAD	CAE	CAH	178.0°	180.0°
CAE	CAD	CAC	CAB	2.6°	0.0°
CAD	CAE	CAF	CAG	2.0°	0.1°
CAD	CAE	CAF	CAH	174.7°	179.9°
CAD	CAE	CAH	NAI	1.7°	0.1°
CAD	CAE	CAH	NAS	176.1°	179.8°
CAE	CAD	CAC	HAC	177.4°	179.9°
CAD	CAE	CAF	HAF	178.0°	180.0°
CAC	CAB	CAA	CAG	179.8°	180.0°
CAC	CAB	CAG	CAF	0.1°	0.0°
CAB	CAC	CAD	HAD	177.3°	179.8°
CAC	CAB	CAA	HAA1	90.1°	90.0°
CAC	CAB	CAA	HAA2	149.9°	150.0°
CAC	CAB	CAA	HAA3	29.9°	30.0°
CAC	CAB	CAG	HAG	179.9°	179.9°
CAA	CAB	CAG	CAF	179.9°	180.0°
CAA	CAB	CAC	HAC	1.0°	0.1°
CAB	CAA	HAA1	HAA2	120.0°	120.0°
CAB	CAA	HAA1	HAA3	120.0°	120.0°
CAB	CAA	HAA2	HAA3	120.0°	120.0°
CAA	CAB	CAG	HAG	0.1°	0.0°
CAB	CAG	CAF	HAG	180.0°	179.9°
CAB	CAG	CAF	CAE	0.6°	0.1°
CAG	CAB	CAC	HAC	178.9°	180.0°
CAG	CAB	CAA	HAA1	90.1°	90.0°
CAG	CAB	CAA	HAA2	30.0°	30.1°
CAG	CAB	CAA	HAA3	149.9°	150.0°
CAB	CAG	CAF	HAF	179.4°	180.0°
CAG	CAF	CAE	HAF	180.0°	179.9°
CAG	CAF	CAE	CAH	176.7°	180.0°
CAF	CAE	CAH	NAI	173.0°	180.0°
CAF	CAE	CAH	NAS	1.5°	0.4°
CAF	CAE	CAD	HAD	177.0°	179.7°
CAE	CAF	CAG	HAG	179.4°	180.0°
CAE	CAH	NAI	NAS	174.5°	179.7°
CAE	CAH	NAI	CAJ	177.3°	180.0°
CAE	CAH	NAS	CAQ	178.7°	179.8°
CAH	CAE	CAD	HAD	2.0°	0.1°
CAH	CAE	CAF	HAF	3.3°	0.1°
CAE	CAH	NAS	HAS	1.4°	0.0°
CAH	NAI	CAJ	CAO	179.1°	179.9°
CAH	NAI	CAJ	CAK	1.4°	0.1°
NAI	CAH	NAS	CAQ	4.2°	0.6°
NAI	CAH	NAS	HAS	175.8°	179.7°
NAS	CAH	NAI	CAJ	2.8°	0.3°
CAH	NAS	CAQ	CAK	3.9°	0.5°
CAH	NAS	CAQ	OAR	177.2°	179.8°
CAH	NAS	CAQ	HAS	180.0°	179.8°
NAI	CAJ	CAO	CAK	179.5°	180.0°
NAI	CAJ	CAO	CAP	0.9°	0.0°
NAI	CAJ	CAO	CAN	179.2°	180.0°
NAI	CAJ	CAK	CAL	179.5°	180.0°
NAI	CAJ	CAK	CAQ	1.2°	0.0°
CAJ	CAO	CAP	CAN	179.9°	180.0°
CAJ	CAO	CAN	CAM	0.5°	0.0°
CAO	CAJ	CAK	CAL	0.1°	0.0°
CAO	CAJ	CAK	CAQ	179.4°	180.0°
CAJ	CAO	CAP	HAP1	89.9°	90.0°
CAJ	CAO	CAP	HAP2	150.0°	150.0°
CAJ	CAO	CAP	HAP3	30.1°	30.0°
CAJ	CAO	CAN	HAN	179.5°	180.0°
CAK	CAJ	CAO	CAP	179.6°	180.0°
CAK	CAJ	CAO	CAN	0.2°	0.0°
CAJ	CAK	CAL	CAM	1.2°	0.0°
CAJ	CAK	CAL	CAQ	179.3°	179.9°
CAJ	CAK	CAQ	OAR	178.8°	179.9°
CAJ	CAK	CAQ	NAS	2.4°	0.3°
CAJ	CAK	CAL	HAL	178.8°	180.0°
CAP	CAO	CAN	CAM	179.6°	180.0°
CAO	CAP	HAP1	HAP2	120.0°	120.0°
CAO	CAP	HAP1	HAP3	120.0°	120.0°
CAO	CAP	HAP2	HAP3	120.0°	120.0°
CAP	CAO	CAN	HAN	0.4°	0.0°
CAO	CAN	CAM	HAN	180.0°	180.0°
CAO	CAN	CAM	CAL	1.6°	0.0°
CAN	CAO	CAP	HAP1	89.9°	89.9°
CAN	CAO	CAP	HAP2	30.1°	30.1°
CAN	CAO	CAP	HAP3	150.1°	150.0°
CAO	CAN	CAM	HAM	178.4°	179.9°
CAN	CAM	CAL	HAM	180.0°	180.0°
CAN	CAM	CAL	CAK	1.9°	0.0°
CAN	CAM	CAL	HAL	178.1°	180.0°
CAM	CAL	CAK	HAL	180.0°	180.0°
CAM	CAL	CAK	CAQ	179.6°	180.0°
CAL	CAM	CAN	HAN	178.4°	180.0°
CAL	CAK	CAQ	OAR	0.5°	0.2°
CAL	CAK	CAQ	NAS	178.3°	179.8°
CAK	CAL	CAM	HAM	178.1°	180.0°
CAK	CAQ	OAR	NAS	178.9°	179.6°
CAK	CAQ	NAS	HAS	176.1°	179.7°
CAQ	CAK	CAL	HAL	0.5°	0.1°
OAR	CAQ	NAS	HAS	2.8°	0.0°
HAD	CAD	CAC	HAC	2.7°	0.2°
HAA1	CAA	HAA2	HAA3	120.0°	120.0°
HAG	CAG	CAF	HAF	0.6°	0.1°
HAP1	CAP	HAP2	HAP3	120.0°	120.0°
HAN	CAN	CAM	HAM	1.6°	0.0°
HAM	CAM	CAL	HAL	1.9°	0.1°

Release date:	2016-04-13
Definition date:	2015-03-20
Last modified:	2016-04-08
Release status:	REL
Processing site:	EBI
Derived from:	4UFY