XAV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.33Å	1.32Å	Aromatic
N1	C6	doub	1.32Å	1.35Å	Aromatic
C2	N3	doub	1.32Å	1.34Å	Aromatic
C2	CAP	sing	1.48Å	1.41Å	Aromatic
N3	C4	sing	1.34Å	1.31Å	Aromatic
C4	C5	doub	1.37Å	1.39Å	Aromatic
C4	CAJ	sing	1.50Å	1.53Å
C5	C6	sing	1.41Å	1.40Å	Aromatic
C5	CAK	sing	1.51Å	1.50Å
C6	O6	sing	1.35Å	1.35Å
FAB	CAU	sing	1.40Å	1.31Å
FAC	CAU	sing	1.40Å	1.33Å
FAD	CAU	sing	1.40Å	1.33Å
CAE	CAG	doub	1.38Å	1.40Å	Aromatic
CAE	CAP	sing	1.39Å	1.38Å	Aromatic
CAF	CAH	sing	1.38Å	1.40Å	Aromatic
CAF	CAP	doub	1.39Å	1.41Å	Aromatic
CAG	CAQ	sing	1.38Å	1.37Å	Aromatic
CAH	CAQ	doub	1.38Å	1.39Å	Aromatic
CAI	CAJ	sing	1.52Å	1.51Å
CAI	SAN	sing	1.82Å	1.82Å
CAK	SAN	sing	1.81Å	1.82Å
CAQ	CAU	sing	1.51Å	1.55Å
O6	HO6	sing	0.97Å	0.95Å
CAE	HAE	sing	1.08Å	1.08Å
CAF	HAF	sing	1.08Å	1.08Å
CAG	HAG	sing	1.08Å	1.08Å
CAH	HAH	sing	1.08Å	1.08Å
CAI	HAI	sing	1.09Å	1.10Å
CAI	HAIA	sing	1.09Å	1.10Å
CAJ	HAJ	sing	1.09Å	1.10Å
CAJ	HAJA	sing	1.09Å	1.10Å
CAK	HAK	sing	1.09Å	1.10Å
CAK	HAKA	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	120.1°	119.9°
N1	C2	N3	118.5°	121.3°
N1	C2	CAP	122.1°	119.4°
N1	C6	C5	121.8°	120.0°
N1	C6	O6	121.0°	120.0°
N3	C2	CAP	119.4°	119.4°
C2	N3	C4	124.7°	122.2°
C2	CAP	CAE	120.5°	120.1°
C2	CAP	CAF	122.3°	120.1°
N3	C4	C5	119.0°	118.1°
N3	C4	CAJ	115.2°	115.0°
C5	C4	CAJ	125.8°	126.9°
C4	C5	C6	116.0°	118.5°
C4	C5	CAK	123.6°	125.8°
C4	CAJ	CAI	110.5°	113.3°
C4	CAJ	HAJ	109.1°	108.7°
C4	CAJ	HAJA	109.1°	108.6°
C6	C5	CAK	120.3°	115.7°
C5	C6	O6	117.2°	120.0°
C5	CAK	SAN	111.9°	110.3°
C5	CAK	HAK	108.7°	109.3°
C5	CAK	HAKA	108.7°	109.3°
C6	O6	HO6	109.5°	114.0°
FAB	CAU	FAC	108.3°	109.5°
FAB	CAU	FAD	107.7°	109.5°
FAB	CAU	CAQ	110.7°	109.5°
FAC	CAU	FAD	110.4°	109.4°
FAC	CAU	CAQ	109.2°	109.5°
FAD	CAU	CAQ	110.5°	109.5°
CAG	CAE	CAP	123.1°	119.9°
CAE	CAG	CAQ	119.8°	120.1°
CAG	CAE	HAE	118.5°	120.1°
CAE	CAG	HAG	120.1°	119.9°
CAE	CAP	CAF	117.2°	119.8°
CAP	CAE	HAE	118.5°	120.0°
CAH	CAF	CAP	119.6°	119.8°
CAF	CAH	CAQ	121.6°	120.1°
CAH	CAF	HAF	120.2°	120.1°
CAF	CAH	HAH	119.2°	119.9°
CAP	CAF	HAF	120.2°	120.1°
CAG	CAQ	CAH	118.8°	120.3°
CAG	CAQ	CAU	117.9°	119.8°
CAQ	CAG	HAG	120.1°	120.0°
CAH	CAQ	CAU	123.3°	119.9°
CAQ	CAH	HAH	119.2°	119.9°
CAJ	CAI	SAN	106.8°	107.9°
CAJ	CAI	HAI	110.4°	109.7°
CAJ	CAI	HAIA	110.4°	109.8°
CAI	CAJ	HAJ	109.1°	108.7°
CAI	CAJ	HAJA	109.1°	108.7°
CAI	SAN	CAK	95.4°	100.9°
SAN	CAI	HAI	110.4°	109.8°
SAN	CAI	HAIA	110.4°	109.8°
SAN	CAK	HAK	108.7°	109.3°
SAN	CAK	HAKA	108.7°	109.4°
HAI	CAI	HAIA	108.5°	109.8°
HAJ	CAJ	HAJA	109.8°	108.6°
HAK	CAK	HAKA	110.2°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	CAP	178.6°	180.0°
N1	C2	N3	C4	3.0°	0.1°
C2	N1	C6	C5	0.2°	0.1°
C2	N1	C6	O6	178.8°	180.0°
N1	C2	CAP	CAE	13.4°	0.0°
N1	C2	CAP	CAF	167.4°	180.0°
C6	N1	C2	N3	2.4°	0.5°
C6	N1	C2	CAP	179.0°	179.5°
N1	C6	C5	C4	1.5°	0.8°
N1	C6	C5	O6	178.7°	180.0°
N1	C6	C5	CAK	178.7°	178.3°
N1	C6	O6	HO6	0.0°	90.0°
C2	N3	C4	C5	1.3°	1.0°
C2	N3	C4	CAJ	180.0°	177.9°
N3	C2	CAP	CAE	168.1°	180.0°
N3	C2	CAP	CAF	11.1°	0.0°
CAP	C2	N3	C4	178.3°	180.0°
C2	CAP	CAE	CAG	178.1°	180.0°
C2	CAP	CAE	CAF	179.2°	180.0°
C2	CAP	CAF	CAH	180.0°	180.0°
C2	CAP	CAE	HAE	1.9°	0.3°
C2	CAP	CAF	HAF	0.0°	0.0°
N3	C4	C5	CAJ	178.6°	178.8°
N3	C4	C5	C6	1.0°	1.3°
N3	C4	C5	CAK	178.0°	177.7°
N3	C4	CAJ	CAI	156.4°	159.2°
N3	C4	CAJ	HAJ	83.6°	79.8°
N3	C4	CAJ	HAJA	36.4°	38.2°
C4	C5	C6	CAK	177.1°	179.1°
C4	C5	C6	O6	177.2°	179.1°
C5	C4	CAJ	CAI	22.3°	22.0°
C4	C5	CAK	SAN	20.7°	19.9°
C5	C4	CAJ	HAJ	97.8°	99.0°
C5	C4	CAJ	HAJA	142.2°	143.0°
C4	C5	CAK	HAK	99.3°	100.3°
C4	C5	CAK	HAKA	140.7°	140.2°
CAJ	C4	C5	C6	177.6°	177.4°
CAJ	C4	C5	CAK	0.6°	3.6°
C4	CAJ	CAI	HAJ	120.0°	121.0°
C4	CAJ	CAI	HAJA	120.0°	120.9°
C4	CAJ	CAI	SAN	60.6°	53.1°
C4	CAJ	CAI	HAI	179.4°	172.6°
C4	CAJ	CAI	HAIA	59.4°	66.6°
C4	CAJ	HAJ	HAJA	119.6°	118.0°
C6	C5	CAK	SAN	162.4°	161.1°
C5	C6	O6	HO6	178.7°	90.0°
C6	C5	CAK	HAK	77.6°	78.7°
C6	C5	CAK	HAKA	42.4°	40.8°
CAK	C5	C6	O6	0.0°	1.8°
C5	CAK	SAN	CAI	50.8°	45.9°
C5	CAK	SAN	HAK	120.0°	120.2°
C5	CAK	SAN	HAKA	120.0°	120.2°
C5	CAK	HAK	HAKA	119.0°	119.6°
FAB	CAU	FAC	FAD	117.7°	120.0°
FAB	CAU	FAC	CAQ	120.7°	120.0°
FAB	CAU	FAD	CAQ	121.1°	120.0°
FAB	CAU	CAQ	CAG	170.4°	90.0°
FAB	CAU	CAQ	CAH	9.3°	90.0°
FAC	CAU	FAD	CAQ	120.9°	120.0°
FAC	CAU	CAQ	CAG	51.2°	30.0°
FAC	CAU	CAQ	CAH	128.5°	150.0°
FAD	CAU	CAQ	CAG	70.4°	150.0°
FAD	CAU	CAQ	CAH	109.9°	30.0°
CAG	CAE	CAP	HAE	180.0°	179.8°
CAG	CAE	CAP	CAF	1.1°	0.0°
CAE	CAG	CAQ	HAG	180.0°	180.0°
CAE	CAG	CAQ	CAH	1.6°	0.0°
CAE	CAG	CAQ	CAU	178.7°	180.0°
CAE	CAP	CAF	CAH	0.8°	0.0°
CAP	CAE	CAG	CAQ	2.3°	0.0°
CAE	CAP	CAF	HAF	179.2°	180.0°
CAP	CAE	CAG	HAG	177.6°	180.0°
CAH	CAF	CAP	HAF	180.0°	179.9°
CAF	CAH	CAQ	CAG	0.3°	0.0°
CAF	CAH	CAQ	HAH	180.0°	180.0°
CAF	CAH	CAQ	CAU	179.4°	180.0°
CAP	CAF	CAH	CAQ	1.5°	0.0°
CAF	CAP	CAE	HAE	178.9°	179.7°
CAP	CAF	CAH	HAH	178.5°	180.0°
CAG	CAQ	CAH	CAU	179.7°	180.0°
CAQ	CAG	CAE	HAE	177.6°	179.7°
CAG	CAQ	CAH	HAH	179.7°	180.0°
CAQ	CAH	CAF	HAF	178.5°	180.0°
CAH	CAQ	CAG	HAG	178.4°	180.0°
CAJ	CAI	SAN	HAI	120.0°	119.5°
CAJ	CAI	SAN	HAIA	120.0°	119.6°
CAJ	CAI	SAN	CAK	72.6°	63.8°
CAJ	CAI	HAI	HAIA	121.1°	120.8°
CAI	CAJ	HAJ	HAJA	119.6°	118.2°
SAN	CAI	HAI	HAIA	121.1°	120.8°
SAN	CAI	CAJ	HAJ	59.4°	67.9°
SAN	CAI	CAJ	HAJA	179.4°	174.0°
CAI	SAN	CAK	HAK	69.2°	74.3°
CAI	SAN	CAK	HAKA	170.9°	166.1°
CAK	SAN	CAI	HAI	167.4°	176.7°
CAK	SAN	CAI	HAIA	47.5°	55.8°
SAN	CAK	HAK	HAKA	119.0°	119.7°
CAU	CAQ	CAG	HAG	1.3°	0.0°
CAU	CAQ	CAH	HAH	0.6°	0.0°
HAE	CAE	CAG	HAG	2.4°	0.3°
HAF	CAF	CAH	HAH	1.5°	0.1°
HAI	CAI	CAJ	HAJ	60.6°	51.6°
HAI	CAI	CAJ	HAJA	59.4°	66.5°
HAIA	CAI	CAJ	HAJ	179.4°	172.4°
HAIA	CAI	CAJ	HAJA	60.6°	54.4°

Definition date:	2009-12-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3KR8