039

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAU	OAT	sing	1.43Å	1.44Å
CAU	HAU1	sing	1.09Å	1.12Å
CAU	HAU2	sing	1.09Å	1.12Å
CAU	HAU3	sing	1.09Å	1.11Å
OAT	CAP	sing	1.36Å	1.36Å
CAP	CAQ	doub	1.39Å	1.39Å	Aromatic
CAP	CAH	sing	1.39Å	1.38Å	Aromatic
CAQ	CAR	sing	1.38Å	1.39Å	Aromatic
CAQ	HAQ	sing	1.08Å	1.10Å
CAR	CAJ	doub	1.38Å	1.40Å	Aromatic
CAR	HAR	sing	1.08Å	1.10Å
CAJ	CAI	sing	1.38Å	1.39Å	Aromatic
CAJ	HAJ	sing	1.08Å	1.10Å
CAI	CAH	doub	1.39Å	1.39Å	Aromatic
CAI	HAI	sing	1.08Å	1.10Å
CAH	NAG	sing	1.40Å	1.39Å	Aromatic
NAG	CAF	sing	1.35Å	1.39Å	Aromatic
NAG	CAO	sing	1.36Å	1.41Å	Aromatic
CAF	OAB	doub	1.22Å	1.22Å
CAF	CAE	sing	1.47Å	1.39Å	Aromatic
CAE	CAD	doub	1.40Å	1.41Å	Aromatic
CAE	CAM	sing	1.41Å	1.39Å	Aromatic
CAD	CL	sing	1.74Å	1.75Å
CAD	CAC	sing	1.38Å	1.39Å	Aromatic
CAC	CAK	doub	1.39Å	1.38Å	Aromatic
CAC	HAC	sing	1.08Å	1.10Å
CAK	CAL	sing	1.38Å	1.38Å	Aromatic
CAK	HAK	sing	1.08Å	1.10Å
CAL	CAM	doub	1.40Å	1.39Å	Aromatic
CAL	HAL	sing	1.08Å	1.10Å
CAM	NAN	sing	1.36Å	1.35Å	Aromatic
NAN	CAO	doub	1.30Å	1.34Å	Aromatic
CAO	CAS	sing	1.51Å	1.55Å
CAS	S6	sing	1.81Å	1.84Å
CAS	HAS1	sing	1.09Å	1.11Å
CAS	HAS2	sing	1.09Å	1.11Å
S6	C6	sing	1.76Å	1.80Å
C6	C5	doub	1.41Å	1.37Å	Aromatic
C6	N1	sing	1.33Å	1.36Å	Aromatic
C5	N7	sing	1.35Å	1.31Å	Aromatic
C5	C4	sing	1.40Å	1.40Å	Aromatic
N7	C8	doub	1.30Å	1.35Å	Aromatic
C8	N9	sing	1.36Å	1.34Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
N9	C4	sing	1.37Å	1.33Å	Aromatic
N9	H9	sing	0.97Å	1.02Å
C4	N3	doub	1.33Å	1.34Å	Aromatic
N3	C2	sing	1.32Å	1.32Å	Aromatic
C2	N1	doub	1.32Å	1.32Å	Aromatic
C2	H2	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OAT	CAU	HAU1	114.9°	109.5°
OAT	CAU	HAU2	110.2°	109.4°
OAT	CAU	HAU3	110.2°	109.4°
CAU	OAT	CAP	114.9°	106.8°
HAU1	CAU	HAU2	110.2°	109.5°
HAU1	CAU	HAU3	110.2°	109.5°
HAU2	CAU	HAU3	100.0°	109.5°
OAT	CAP	CAQ	122.8°	120.1°
OAT	CAP	CAH	117.8°	120.1°
CAQ	CAP	CAH	119.3°	119.8°
CAP	CAQ	CAR	120.0°	120.0°
CAP	CAQ	HAQ	120.0°	120.0°
CAP	CAH	CAI	121.3°	119.8°
CAP	CAH	NAG	120.7°	120.1°
CAR	CAQ	HAQ	120.0°	120.0°
CAQ	CAR	CAJ	120.5°	120.2°
CAQ	CAR	HAR	119.8°	119.9°
CAJ	CAR	HAR	119.8°	119.9°
CAR	CAJ	CAI	119.3°	120.2°
CAR	CAJ	HAJ	120.4°	119.9°
CAI	CAJ	HAJ	120.3°	119.9°
CAJ	CAI	CAH	119.5°	120.0°
CAJ	CAI	HAI	120.2°	120.0°
CAH	CAI	HAI	120.2°	120.0°
CAI	CAH	NAG	118.0°	120.1°
CAH	NAG	CAF	117.2°	119.7°
CAH	NAG	CAO	122.1°	119.7°
CAF	NAG	CAO	120.8°	120.6°
NAG	CAF	OAB	118.1°	121.3°
NAG	CAF	CAE	120.1°	117.4°
NAG	CAO	NAN	117.8°	123.3°
NAG	CAO	CAS	119.5°	118.4°
OAB	CAF	CAE	121.8°	121.3°
CAF	CAE	CAD	123.1°	121.9°
CAF	CAE	CAM	117.0°	118.1°
CAD	CAE	CAM	119.8°	120.0°
CAE	CAD	CL	123.8°	120.3°
CAE	CAD	CAC	119.2°	119.5°
CAE	CAM	CAL	119.0°	119.3°
CAE	CAM	NAN	122.0°	119.0°
CL	CAD	CAC	117.0°	120.2°
CAD	CAC	CAK	121.3°	120.6°
CAD	CAC	HAC	119.4°	119.8°
CAK	CAC	HAC	119.3°	119.7°
CAC	CAK	CAL	118.8°	120.8°
CAC	CAK	HAK	120.6°	119.6°
CAL	CAK	HAK	120.6°	119.6°
CAK	CAL	CAM	122.0°	119.8°
CAK	CAL	HAL	119.0°	120.1°
CAM	CAL	HAL	119.0°	120.1°
CAL	CAM	NAN	119.1°	121.7°
CAM	NAN	CAO	122.3°	121.6°
NAN	CAO	CAS	122.7°	118.3°
CAO	CAS	S6	119.0°	109.5°
CAO	CAS	HAS1	108.8°	109.5°
CAO	CAS	HAS2	108.8°	109.4°
S6	CAS	HAS1	108.8°	109.5°
S6	CAS	HAS2	108.8°	109.5°
CAS	S6	C6	116.4°	100.0°
HAS1	CAS	HAS2	101.3°	109.5°
S6	C6	C5	124.9°	120.8°
S6	C6	N1	118.6°	120.8°
C5	C6	N1	116.5°	118.4°
C6	C5	N7	133.0°	134.7°
C6	C5	C4	118.6°	118.2°
C6	N1	C2	123.7°	121.2°
N7	C5	C4	108.4°	107.2°
C5	N7	C8	106.6°	109.4°
C5	C4	N9	107.3°	106.0°
C5	C4	N3	121.0°	119.1°
N7	C8	N9	110.9°	110.0°
N7	C8	H8	124.5°	125.0°
N9	C8	H8	124.6°	125.0°
C8	N9	C4	106.8°	107.5°
C8	N9	H9	126.6°	126.3°
C4	N9	H9	126.6°	126.3°
N9	C4	N3	131.6°	134.9°
C4	N3	C2	119.4°	120.6°
N3	C2	N1	120.7°	122.5°
N3	C2	H2	119.7°	118.8°
N1	C2	H2	119.6°	118.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OAT	CAU	HAU1	HAU2	125.3°	120.0°
OAT	CAU	HAU1	HAU3	125.3°	119.9°
OAT	CAU	HAU2	HAU3	116.0°	119.9°
CAU	OAT	CAP	CAQ	10.6°	0.0°
CAU	OAT	CAP	CAH	169.8°	179.7°
HAU1	CAU	HAU2	HAU3	116.1°	120.1°
HAU1	CAU	OAT	CAP	180.0°	60.0°
HAU2	CAU	OAT	CAP	54.7°	180.0°
HAU3	CAU	OAT	CAP	54.7°	60.1°
OAT	CAP	CAQ	CAH	179.7°	179.7°
OAT	CAP	CAQ	CAR	179.4°	180.0°
OAT	CAP	CAQ	HAQ	0.6°	0.0°
OAT	CAP	CAH	CAI	178.9°	179.7°
OAT	CAP	CAH	NAG	0.3°	0.3°
CAP	CAQ	CAR	HAQ	180.0°	180.0°
CAP	CAQ	CAR	CAJ	0.3°	0.0°
CAP	CAQ	CAR	HAR	179.7°	180.0°
CAQ	CAP	CAH	CAI	0.8°	0.6°
CAQ	CAP	CAH	NAG	179.4°	180.0°
CAH	CAP	CAQ	CAR	0.3°	0.3°
CAH	CAP	CAQ	HAQ	179.7°	179.6°
CAP	CAH	CAI	CAJ	1.3°	0.6°
CAP	CAH	CAI	NAG	178.6°	179.4°
CAP	CAH	CAI	HAI	178.7°	179.7°
CAP	CAH	NAG	CAF	81.0°	90.6°
CAP	CAH	NAG	CAO	99.4°	89.2°
CAQ	CAR	CAJ	HAR	180.0°	180.0°
CAQ	CAR	CAJ	CAI	0.7°	0.1°
CAQ	CAR	CAJ	HAJ	179.2°	180.0°
HAQ	CAQ	CAR	CAJ	179.7°	180.0°
HAQ	CAQ	CAR	HAR	0.3°	0.1°
CAR	CAJ	CAI	HAJ	180.0°	179.9°
CAR	CAJ	CAI	CAH	1.2°	0.2°
CAR	CAJ	CAI	HAI	178.8°	180.0°
HAR	CAR	CAJ	CAI	179.2°	180.0°
HAR	CAR	CAJ	HAJ	0.8°	0.0°
CAJ	CAI	CAH	HAI	180.0°	179.8°
CAJ	CAI	CAH	NAG	179.9°	180.0°
HAJ	CAJ	CAI	CAH	178.8°	179.7°
HAJ	CAJ	CAI	HAI	1.2°	0.1°
CAI	CAH	NAG	CAF	97.6°	90.0°
CAI	CAH	NAG	CAO	82.0°	90.2°
HAI	CAI	CAH	NAG	0.1°	0.2°
CAH	NAG	CAF	CAO	179.6°	179.8°
CAH	NAG	CAF	OAB	0.7°	0.1°
CAH	NAG	CAF	CAE	179.2°	180.0°
CAH	NAG	CAO	NAN	179.5°	179.7°
CAH	NAG	CAO	CAS	2.1°	0.2°
NAG	CAF	OAB	CAE	179.9°	180.0°
NAG	CAF	CAE	CAD	179.8°	180.0°
NAG	CAF	CAE	CAM	0.2°	0.0°
CAF	NAG	CAO	NAN	0.1°	0.5°
CAF	NAG	CAO	CAS	178.3°	180.0°
CAO	NAG	CAF	OAB	179.7°	179.7°
CAO	NAG	CAF	CAE	0.4°	0.2°
NAG	CAO	NAN	CAM	0.4°	0.6°
NAG	CAO	NAN	CAS	178.3°	179.5°
NAG	CAO	CAS	S6	178.3°	179.5°
NAG	CAO	CAS	HAS1	56.4°	60.5°
NAG	CAO	CAS	HAS2	53.1°	59.5°
OAB	CAF	CAE	CAD	0.1°	0.0°
OAB	CAF	CAE	CAM	179.9°	179.9°
CAF	CAE	CAD	CAM	180.0°	179.9°
CAF	CAE	CAD	CL	0.2°	0.0°
CAF	CAE	CAD	CAC	179.8°	180.0°
CAF	CAE	CAM	CAL	179.8°	180.0°
CAF	CAE	CAM	NAN	0.2°	0.1°
CAE	CAD	CL	CAC	179.9°	180.0°
CAE	CAD	CAC	CAK	0.3°	0.0°
CAE	CAD	CAC	HAC	179.8°	180.0°
CAD	CAE	CAM	CAL	0.2°	0.1°
CAD	CAE	CAM	NAN	179.7°	180.0°
CAM	CAE	CAD	CL	179.8°	180.0°
CAM	CAE	CAD	CAC	0.1°	0.0°
CAE	CAM	CAL	CAK	0.9°	0.1°
CAE	CAM	CAL	NAN	179.9°	179.9°
CAE	CAM	CAL	HAL	179.1°	180.0°
CAE	CAM	NAN	CAO	0.6°	0.4°
CL	CAD	CAC	CAK	179.8°	180.0°
CL	CAD	CAC	HAC	0.2°	0.0°
CAD	CAC	CAK	HAC	180.0°	180.0°
CAD	CAC	CAK	CAL	0.9°	0.0°
CAD	CAC	CAK	HAK	179.1°	180.0°
CAC	CAK	CAL	HAK	180.0°	180.0°
CAC	CAK	CAL	CAM	1.2°	0.1°
CAC	CAK	CAL	HAL	178.8°	180.0°
HAC	CAC	CAK	CAL	179.1°	180.0°
HAC	CAC	CAK	HAK	0.9°	0.0°
CAK	CAL	CAM	HAL	180.0°	180.0°
CAK	CAL	CAM	NAN	179.0°	180.0°
HAK	CAK	CAL	CAM	178.7°	180.0°
HAK	CAK	CAL	HAL	1.3°	0.0°
CAL	CAM	NAN	CAO	179.5°	179.7°
HAL	CAL	CAM	NAN	1.0°	0.0°
CAM	NAN	CAO	CAS	178.7°	179.9°
NAN	CAO	CAS	S6	3.3°	0.0°
NAN	CAO	CAS	HAS1	121.9°	120.0°
NAN	CAO	CAS	HAS2	128.6°	120.0°
CAO	CAS	S6	HAS1	125.3°	120.0°
CAO	CAS	S6	HAS2	125.2°	120.0°
CAO	CAS	HAS1	HAS2	114.5°	120.0°
CAO	CAS	S6	C6	86.4°	180.0°
S6	CAS	HAS1	HAS2	114.5°	120.0°
CAS	S6	C6	C5	5.9°	179.7°
CAS	S6	C6	N1	175.0°	0.0°
HAS1	CAS	S6	C6	38.9°	60.0°
HAS2	CAS	S6	C6	148.4°	60.0°
S6	C6	C5	N1	179.1°	179.7°
S6	C6	C5	N7	2.0°	0.8°
S6	C6	C5	C4	178.8°	179.7°
S6	C6	N1	C2	178.3°	180.0°
C6	C5	N7	C4	179.3°	179.0°
C6	C5	N7	C8	179.4°	179.5°
C6	C5	C4	N9	179.3°	179.6°
C6	C5	C4	N3	0.8°	0.6°
C5	C6	N1	C2	0.9°	0.3°
N1	C6	C5	N7	178.9°	179.5°
N1	C6	C5	C4	0.3°	0.6°
C6	N1	C2	N3	0.4°	0.0°
C6	N1	C2	H2	179.6°	180.0°
C5	N7	C8	N9	0.3°	0.3°
C5	N7	C8	H8	179.7°	179.7°
N7	C5	C4	N9	0.0°	0.4°
N7	C5	C4	N3	179.8°	179.8°
C4	C5	N7	C8	0.2°	0.5°
C5	C4	N9	C8	0.2°	0.3°
C5	C4	N9	N3	179.8°	179.7°
C5	C4	N9	H9	179.8°	179.7°
C5	C4	N3	C2	1.4°	0.3°
N7	C8	N9	H8	180.0°	179.9°
N7	C8	N9	C4	0.3°	0.0°
N7	C8	N9	H9	179.7°	180.0°
C8	N9	C4	H9	180.0°	179.9°
C8	N9	C4	N3	179.6°	180.0°
H8	C8	N9	C4	179.6°	180.0°
H8	C8	N9	H9	0.3°	0.1°
N9	C4	N3	C2	178.8°	180.0°
H9	N9	C4	N3	0.4°	0.0°
C4	N3	C2	N1	0.8°	0.0°
C4	N3	C2	H2	179.2°	180.0°
N3	C2	N1	H2	180.0°	179.9°

Definition date:	2006-03-16
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	2CHW