BJ4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAA	OAB	sing	1.43Å	1.46Å
OAB	CAC	sing	1.36Å	1.39Å
CAC	CAD	doub	1.38Å	1.39Å	Aromatic
CAC	CAH	sing	1.40Å	1.40Å	Aromatic
CAD	CAE	sing	1.39Å	1.39Å	Aromatic
CAE	CAF	doub	1.38Å	1.40Å	Aromatic
CAF	CAG	sing	1.39Å	1.38Å	Aromatic
CAG	CAH	doub	1.41Å	1.41Å	Aromatic
CAG	CAL	sing	1.47Å	1.41Å
CAH	NAI	sing	1.35Å	1.34Å
NAI	CAJ	doub	1.31Å	1.34Å
CAJ	NAK	sing	1.37Å	1.42Å
CAJ	CAN	sing	1.48Å	1.41Å
NAK	CAL	sing	1.35Å	1.37Å
CAL	OAM	doub	1.22Å	1.23Å
CAN	CAO	doub	1.40Å	1.41Å	Aromatic
CAN	CAT	sing	1.40Å	1.39Å	Aromatic
CAO	CAP	sing	1.38Å	1.40Å	Aromatic
CAP	CAQ	doub	1.38Å	1.39Å	Aromatic
CAQ	CAR	sing	1.51Å	1.42Å
CAQ	CAS	sing	1.38Å	1.40Å	Aromatic
CAS	CAT	doub	1.38Å	1.39Å	Aromatic
CAA	HAA	sing	1.09Å	1.10Å
CAA	HAAA	sing	1.09Å	1.10Å
CAA	HAAB	sing	1.09Å	1.10Å
CAD	HAD	sing	1.08Å	1.08Å
CAE	HAE	sing	1.08Å	1.08Å
CAF	HAF	sing	1.08Å	1.08Å
NAK	HNAK	sing	0.97Å	1.00Å
CAO	HAO	sing	1.08Å	1.08Å
CAP	HAP	sing	1.08Å	1.08Å
CAR	HAR	sing	1.09Å	1.10Å
CAR	HARA	sing	1.09Å	1.10Å
CAR	HARB	sing	1.09Å	1.10Å
CAS	HAS	sing	1.08Å	1.08Å
CAT	HAT	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAA	OAB	CAC	113.8°	117.0°
OAB	CAA	HAA	109.5°	109.5°
OAB	CAA	HAAA	109.4°	109.4°
OAB	CAA	HAAB	109.4°	109.5°
OAB	CAC	CAD	125.5°	120.3°
OAB	CAC	CAH	114.6°	120.2°
CAD	CAC	CAH	119.9°	119.5°
CAC	CAD	CAE	120.7°	120.8°
CAC	CAD	HAD	119.6°	119.5°
CAC	CAH	CAG	119.7°	119.3°
CAC	CAH	NAI	118.8°	121.5°
CAD	CAE	CAF	119.1°	120.6°
CAE	CAD	HAD	119.7°	119.7°
CAD	CAE	HAE	120.4°	119.7°
CAE	CAF	CAG	120.8°	119.7°
CAF	CAE	HAE	120.5°	119.7°
CAE	CAF	HAF	119.6°	120.2°
CAF	CAG	CAH	119.8°	120.0°
CAF	CAG	CAL	121.4°	121.8°
CAG	CAF	HAF	119.6°	120.1°
CAH	CAG	CAL	118.7°	118.2°
CAG	CAH	NAI	121.5°	119.2°
CAG	CAL	NAK	117.5°	117.5°
CAG	CAL	OAM	123.4°	121.3°
CAH	NAI	CAJ	121.5°	121.7°
NAI	CAJ	NAK	118.6°	123.0°
NAI	CAJ	CAN	120.9°	118.5°
NAK	CAJ	CAN	120.6°	118.5°
CAJ	NAK	CAL	122.1°	120.4°
CAJ	NAK	HNAK	119.0°	119.8°
CAJ	CAN	CAO	121.9°	120.2°
CAJ	CAN	CAT	120.1°	120.1°
NAK	CAL	OAM	119.1°	121.2°
CAL	NAK	HNAK	118.9°	119.8°
CAO	CAN	CAT	117.7°	119.7°
CAN	CAO	CAP	121.6°	119.9°
CAN	CAO	HAO	119.2°	120.0°
CAN	CAT	CAS	120.7°	119.9°
CAN	CAT	HAT	119.6°	120.1°
CAO	CAP	CAQ	119.6°	120.2°
CAP	CAO	HAO	119.2°	120.1°
CAO	CAP	HAP	120.2°	120.0°
CAP	CAQ	CAR	120.5°	119.9°
CAP	CAQ	CAS	118.9°	120.2°
CAQ	CAP	HAP	120.2°	119.9°
CAR	CAQ	CAS	120.6°	119.9°
CAQ	CAR	HAR	109.5°	109.4°
CAQ	CAR	HARA	109.5°	109.5°
CAQ	CAR	HARB	109.4°	109.5°
CAQ	CAS	CAT	121.3°	120.2°
CAQ	CAS	HAS	119.3°	119.9°
CAT	CAS	HAS	119.3°	119.9°
CAS	CAT	HAT	119.6°	120.1°
HAA	CAA	HAAA	109.4°	109.5°
HAA	CAA	HAAB	109.5°	109.5°
HAAA	CAA	HAAB	109.5°	109.5°
HAR	CAR	HARA	109.5°	109.5°
HAR	CAR	HARB	109.5°	109.5°
HARA	CAR	HARB	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAA	OAB	CAC	CAD	10.0°	0.0°
CAA	OAB	CAC	CAH	169.3°	179.7°
OAB	CAA	HAA	HAAA	120.0°	119.9°
OAB	CAA	HAA	HAAB	120.0°	120.0°
OAB	CAA	HAAA	HAAB	120.0°	120.0°
OAB	CAC	CAD	CAH	179.3°	179.8°
OAB	CAC	CAD	CAE	179.6°	180.0°
OAB	CAC	CAH	CAG	179.9°	179.7°
OAB	CAC	CAH	NAI	2.5°	0.0°
CAC	OAB	CAA	HAA	180.0°	60.0°
CAC	OAB	CAA	HAAA	60.0°	60.0°
CAC	OAB	CAA	HAAB	60.0°	180.0°
OAB	CAC	CAD	HAD	0.4°	0.0°
CAC	CAD	CAE	HAD	180.0°	180.0°
CAC	CAD	CAE	CAF	0.7°	0.1°
CAD	CAC	CAH	CAG	0.5°	0.5°
CAD	CAC	CAH	NAI	178.1°	179.7°
CAC	CAD	CAE	HAE	179.3°	180.0°
CAH	CAC	CAD	CAE	0.2°	0.2°
CAC	CAH	CAG	CAF	0.1°	0.5°
CAC	CAH	CAG	NAI	177.5°	179.8°
CAC	CAH	CAG	CAL	178.0°	179.7°
CAC	CAH	NAI	CAJ	179.6°	180.0°
CAH	CAC	CAD	HAD	179.7°	179.7°
CAD	CAE	CAF	HAE	180.0°	180.0°
CAD	CAE	CAF	CAG	1.3°	0.1°
CAD	CAE	CAF	HAF	178.7°	179.9°
CAE	CAF	CAG	HAF	180.0°	180.0°
CAE	CAF	CAG	CAH	1.0°	0.2°
CAE	CAF	CAG	CAL	177.0°	180.0°
CAF	CAE	CAD	HAD	179.4°	180.0°
CAF	CAG	CAH	CAL	178.0°	179.8°
CAF	CAG	CAH	NAI	177.5°	179.7°
CAF	CAG	CAL	NAK	178.0°	179.1°
CAF	CAG	CAL	OAM	2.7°	0.1°
CAG	CAF	CAE	HAE	178.7°	180.0°
CAG	CAH	NAI	CAJ	2.0°	0.2°
CAH	CAG	CAL	NAK	4.0°	0.7°
CAH	CAG	CAL	OAM	175.3°	179.7°
CAH	CAG	CAF	HAF	179.0°	179.8°
CAL	CAG	CAH	NAI	4.5°	0.1°
CAG	CAL	NAK	CAJ	1.3°	1.1°
CAG	CAL	NAK	OAM	179.4°	179.0°
CAL	CAG	CAF	HAF	3.0°	0.0°
CAG	CAL	NAK	HNAK	178.7°	179.7°
CAH	NAI	CAJ	NAK	0.8°	0.1°
CAH	NAI	CAJ	CAN	178.8°	180.0°
NAI	CAJ	NAK	CAN	179.7°	179.9°
NAI	CAJ	NAK	CAL	1.2°	0.8°
NAI	CAJ	CAN	CAO	163.4°	0.0°
NAI	CAJ	CAN	CAT	10.2°	179.8°
NAI	CAJ	NAK	HNAK	178.9°	180.0°
CAJ	NAK	CAL	HNAK	180.0°	179.3°
CAJ	NAK	CAL	OAM	178.0°	179.9°
NAK	CAJ	CAN	CAO	16.2°	180.0°
NAK	CAJ	CAN	CAT	170.1°	0.3°
CAN	CAJ	NAK	CAL	178.5°	179.3°
CAJ	CAN	CAO	CAT	173.8°	179.7°
CAJ	CAN	CAO	CAP	178.1°	180.0°
CAJ	CAN	CAT	CAS	176.3°	179.8°
CAN	CAJ	NAK	HNAK	1.5°	0.1°
CAJ	CAN	CAO	HAO	1.9°	0.0°
CAJ	CAN	CAT	HAT	3.7°	0.0°
OAM	CAL	NAK	HNAK	2.0°	0.7°
CAN	CAO	CAP	HAO	180.0°	180.0°
CAN	CAO	CAP	CAQ	2.6°	0.0°
CAO	CAN	CAT	CAS	2.4°	0.5°
CAN	CAO	CAP	HAP	177.3°	179.9°
CAO	CAN	CAT	HAT	177.6°	179.7°
CAT	CAN	CAO	CAP	4.2°	0.2°
CAN	CAT	CAS	CAQ	1.1°	0.5°
CAN	CAT	CAS	HAT	180.0°	179.8°
CAT	CAN	CAO	HAO	175.7°	179.7°
CAN	CAT	CAS	HAS	179.0°	179.7°
CAO	CAP	CAQ	HAP	180.0°	179.9°
CAO	CAP	CAQ	CAR	179.8°	180.0°
CAO	CAP	CAQ	CAS	0.9°	0.0°
CAP	CAQ	CAR	CAS	178.9°	180.0°
CAP	CAQ	CAS	CAT	2.7°	0.2°
CAQ	CAP	CAO	HAO	177.3°	180.0°
CAP	CAQ	CAR	HAR	90.6°	90.0°
CAP	CAQ	CAR	HARA	149.4°	150.0°
CAP	CAQ	CAR	HARB	29.5°	30.1°
CAP	CAQ	CAS	HAS	177.3°	180.0°
CAR	CAQ	CAS	CAT	178.4°	179.7°
CAR	CAQ	CAP	HAP	0.2°	0.1°
CAQ	CAR	HAR	HARA	120.0°	120.0°
CAQ	CAR	HAR	HARB	120.0°	120.0°
CAQ	CAR	HARA	HARB	120.0°	120.0°
CAR	CAQ	CAS	HAS	1.6°	0.0°
CAQ	CAS	CAT	HAS	180.0°	179.7°
CAS	CAQ	CAP	HAP	179.2°	179.9°
CAS	CAQ	CAR	HAR	90.5°	90.0°
CAS	CAQ	CAR	HARA	29.5°	30.0°
CAS	CAQ	CAR	HARB	149.5°	150.0°
CAQ	CAS	CAT	HAT	178.9°	179.7°
HAA	CAA	HAAA	HAAB	120.0°	120.0°
HAD	CAD	CAE	HAE	0.6°	0.0°
HAE	CAE	CAF	HAF	1.3°	0.1°
HAO	CAO	CAP	HAP	2.7°	0.1°
HAR	CAR	HARA	HARB	120.0°	120.0°
HAS	CAS	CAT	HAT	1.1°	0.1°

Release date:	2016-04-13
Definition date:	2015-03-27
Last modified:	2016-04-08
Release status:	REL
Processing site:	EBI
Derived from:	4UI5