Y3J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.40Å	Aromatic
N1	C6	sing	1.33Å	1.34Å	Aromatic
C2	N3	sing	1.32Å	1.37Å	Aromatic
N3	C4	doub	1.33Å	1.36Å	Aromatic
C4	C5	sing	1.41Å	1.35Å	Aromatic
C4	N9	sing	1.37Å	1.33Å	Aromatic
C5	C6	doub	1.41Å	1.36Å	Aromatic
C5	N7	sing	1.35Å	1.33Å	Aromatic
C6	N6	sing	1.38Å	1.33Å
N7	C8	doub	1.30Å	1.32Å	Aromatic
C8	N9	sing	1.36Å	1.33Å	Aromatic
N9	CAK	sing	1.46Å	1.49Å
FAB	CAH	sing	1.40Å	1.22Å
FAG	CAH	sing	1.40Å	1.26Å
CAH	CAI	sing	1.53Å	1.52Å
CAI	OAJ	sing	1.44Å	1.43Å
CAI	CAQ	sing	1.54Å	1.56Å
OAJ	CAK	sing	1.44Å	1.45Å
CAK	CAR	sing	1.55Å	1.52Å
CAQ	CAR	sing	1.55Å	1.47Å
CAQ	OAS	sing	1.43Å	1.45Å
CAR	OAT	sing	1.43Å	1.40Å
C2	H2	sing	1.08Å	1.08Å
N6	HN6	sing	0.97Å	1.00Å
N6	HN6A	sing	0.97Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
CAH	HAH	sing	1.09Å	1.10Å
CAI	HAI	sing	1.09Å	1.10Å
CAK	HAK	sing	1.09Å	1.10Å
CAQ	HAQ	sing	1.09Å	1.10Å
OAS	HOAS	sing	0.97Å	0.95Å
CAR	HAR	sing	1.09Å	1.10Å
OAT	HAT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	120.6°	121.2°
N1	C2	N3	119.0°	122.4°
N1	C2	H2	120.5°	118.8°
N1	C6	C5	120.0°	118.4°
N1	C6	N6	120.6°	120.8°
C2	N3	C4	118.4°	120.7°
N3	C2	H2	120.5°	118.8°
N3	C4	C5	122.2°	119.1°
N3	C4	N9	129.7°	134.9°
C5	C4	N9	108.1°	106.0°
C4	C5	C6	119.8°	118.1°
C4	C5	N7	107.2°	107.1°
C4	N9	C8	107.9°	107.4°
C4	N9	CAK	119.3°	126.3°
C6	C5	N7	133.0°	134.7°
C5	C6	N6	119.4°	120.7°
C5	N7	C8	108.8°	109.5°
C6	N6	HN6	109.5°	119.9°
C6	N6	HN6A	109.5°	120.1°
N7	C8	N9	108.0°	109.9°
N7	C8	H8	126.0°	125.1°
C8	N9	CAK	132.7°	126.3°
N9	C8	H8	126.0°	125.0°
N9	CAK	OAJ	108.4°	110.7°
N9	CAK	CAR	121.6°	110.6°
N9	CAK	HAK	108.8°	110.6°
FAB	CAH	FAG	120.0°	109.5°
FAB	CAH	CAI	113.7°	109.5°
FAB	CAH	HAH	104.3°	109.5°
FAG	CAH	CAI	110.9°	109.4°
FAG	CAH	HAH	103.8°	109.5°
CAH	CAI	OAJ	112.3°	109.8°
CAH	CAI	CAQ	118.4°	109.9°
CAI	CAH	HAH	101.4°	109.5°
CAH	CAI	HAI	106.6°	109.8°
OAJ	CAI	CAQ	105.1°	107.3°
CAI	OAJ	CAK	104.3°	107.0°
OAJ	CAI	HAI	107.7°	109.9°
CAI	CAQ	CAR	89.8°	104.2°
CAI	CAQ	OAS	109.4°	110.5°
CAQ	CAI	HAI	106.2°	110.1°
CAI	CAQ	HAQ	113.9°	110.5°
OAJ	CAK	CAR	99.6°	103.5°
OAJ	CAK	HAK	109.4°	110.6°
CAK	CAR	CAQ	113.8°	102.1°
CAK	CAR	OAT	124.0°	110.9°
CAR	CAK	HAK	108.3°	110.7°
CAK	CAR	HAR	92.8°	110.9°
CAR	CAQ	OAS	109.7°	110.5°
CAQ	CAR	OAT	121.5°	110.9°
CAR	CAQ	HAQ	115.4°	110.5°
CAQ	CAR	HAR	92.9°	111.0°
OAS	CAQ	HAQ	115.8°	110.5°
CAQ	OAS	HOAS	109.5°	114.0°
OAT	CAR	HAR	93.0°	110.8°
CAR	OAT	HAT	109.5°	113.9°
HN6	N6	HN6A	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	H2	180.0°	179.9°
N1	C2	N3	C4	0.2°	0.0°
C2	N1	C6	C5	2.1°	0.0°
C2	N1	C6	N6	179.5°	180.0°
C6	N1	C2	N3	1.0°	0.0°
N1	C6	C5	C4	2.0°	0.0°
N1	C6	C5	N6	177.3°	179.9°
N1	C6	C5	N7	178.2°	179.9°
C6	N1	C2	H2	179.0°	179.9°
N1	C6	N6	HN6	0.0°	0.0°
N1	C6	N6	HN6A	120.0°	180.0°
C2	N3	C4	C5	0.4°	0.0°
C2	N3	C4	N9	178.6°	180.0°
N3	C4	C5	N9	178.5°	180.0°
N3	C4	C5	C6	0.7°	0.0°
N3	C4	C5	N7	179.4°	180.0°
N3	C4	N9	C8	179.8°	179.9°
N3	C4	N9	CAK	3.2°	0.1°
C4	N3	C2	H2	179.8°	180.0°
C4	C5	C6	N7	179.8°	179.9°
C4	C5	C6	N6	179.3°	180.0°
C4	C5	N7	C8	1.5°	0.0°
C5	C4	N9	C8	1.8°	0.1°
C5	C4	N9	CAK	178.4°	179.9°
N9	C4	C5	C6	177.8°	180.0°
N9	C4	C5	N7	2.0°	0.1°
C4	N9	C8	N7	0.9°	0.0°
C4	N9	C8	CAK	176.0°	179.9°
C4	N9	CAK	OAJ	120.4°	156.4°
C4	N9	CAK	CAR	125.3°	89.5°
C4	N9	C8	H8	179.1°	180.0°
C4	N9	CAK	HAK	1.5°	33.5°
C6	C5	N7	C8	178.4°	179.9°
C5	C6	N6	HN6	177.3°	179.9°
C5	C6	N6	HN6A	57.3°	0.0°
N7	C5	C6	N6	0.9°	0.1°
C5	N7	C8	N9	0.4°	0.0°
C5	N7	C8	H8	179.6°	179.9°
C6	N6	HN6	HN6A	120.0°	180.0°
N7	C8	N9	H8	180.0°	179.9°
N7	C8	N9	CAK	176.9°	179.9°
C8	N9	CAK	OAJ	55.2°	23.4°
C8	N9	CAK	CAR	59.0°	90.6°
C8	N9	CAK	HAK	174.1°	146.4°
N9	CAK	OAJ	CAI	151.7°	158.5°
N9	CAK	OAJ	CAR	128.1°	118.5°
N9	CAK	OAJ	HAK	118.5°	122.9°
N9	CAK	CAR	HAK	127.1°	122.9°
N9	CAK	CAR	CAQ	108.5°	155.5°
N9	CAK	CAR	OAT	81.4°	86.3°
CAK	N9	C8	H8	3.1°	0.2°
N9	CAK	CAR	HAR	14.1°	37.3°
FAB	CAH	FAG	CAI	136.0°	120.0°
FAB	CAH	FAG	HAH	115.8°	120.0°
FAB	CAH	CAI	HAH	111.3°	120.0°
FAB	CAH	CAI	OAJ	151.0°	66.4°
FAB	CAH	CAI	CAQ	28.2°	175.7°
FAB	CAH	CAI	HAI	91.2°	54.5°
FAG	CAH	CAI	HAH	109.8°	120.0°
FAG	CAH	CAI	OAJ	70.1°	173.6°
FAG	CAH	CAI	CAQ	167.1°	55.7°
FAG	CAH	CAI	HAI	47.6°	65.5°
CAH	CAI	OAJ	CAQ	130.0°	119.4°
CAH	CAI	OAJ	HAI	117.1°	120.9°
CAH	CAI	CAQ	HAI	119.7°	121.1°
CAH	CAI	OAJ	CAK	179.6°	146.0°
CAH	CAI	CAQ	CAR	175.9°	121.4°
CAH	CAI	CAQ	OAS	73.2°	119.9°
CAH	CAI	CAQ	HAQ	58.1°	2.7°
OAJ	CAI	CAQ	HAI	114.0°	119.6°
CAI	OAJ	CAK	CAR	23.6°	40.1°
OAJ	CAI	CAQ	CAR	49.6°	2.0°
OAJ	CAI	CAQ	OAS	160.4°	120.8°
OAJ	CAI	CAH	HAH	39.7°	53.6°
CAI	OAJ	CAK	HAK	89.8°	78.6°
OAJ	CAI	CAQ	HAQ	68.2°	116.6°
CAQ	CAI	OAJ	CAK	49.6°	26.5°
CAI	CAQ	CAR	CAK	35.2°	20.9°
CAI	CAQ	CAR	OAS	110.6°	118.7°
CAI	CAQ	CAR	HAQ	116.6°	118.7°
CAI	CAQ	OAS	HAQ	130.3°	122.6°
CAI	CAQ	CAR	OAT	135.1°	139.0°
CAQ	CAI	CAH	HAH	83.1°	64.3°
CAI	CAQ	OAS	HOAS	180.0°	61.4°
CAI	CAQ	CAR	HAR	129.5°	97.3°
OAJ	CAK	CAR	HAK	114.2°	118.6°
OAJ	CAK	CAR	CAQ	10.2°	37.0°
OAJ	CAK	CAR	OAT	159.9°	155.2°
CAK	OAJ	CAI	HAI	63.4°	93.1°
OAJ	CAK	CAR	HAR	104.6°	81.2°
CAK	CAR	CAQ	OAT	170.4°	118.2°
CAK	CAR	CAQ	HAR	94.3°	118.2°
CAK	CAR	CAQ	OAS	145.8°	97.8°
CAK	CAR	OAT	HAR	95.4°	123.6°
CAK	CAR	CAQ	HAQ	81.3°	139.6°
CAK	CAR	OAT	HAT	180.0°	180.0°
CAR	CAQ	OAS	HAQ	132.7°	122.6°
CAQ	CAR	OAT	HAR	95.2°	123.7°
CAR	CAQ	CAI	HAI	64.4°	117.5°
CAQ	CAR	CAK	HAK	124.4°	81.6°
CAR	CAQ	OAS	HOAS	83.0°	176.2°
CAQ	CAR	OAT	HAT	10.6°	67.3°
OAS	CAQ	CAR	OAT	24.6°	20.3°
OAS	CAQ	CAI	HAI	46.5°	1.2°
OAS	CAQ	CAR	HAR	119.9°	144.0°
OAT	CAR	CAK	HAK	45.7°	36.7°
OAT	CAR	CAQ	HAQ	108.3°	102.3°
HAH	CAH	CAI	HAI	157.4°	174.5°
HAI	CAI	CAQ	HAQ	177.8°	123.8°
HAK	CAK	CAR	HAR	141.2°	160.2°
HAQ	CAQ	OAS	HOAS	49.6°	61.2°
HAQ	CAQ	CAR	HAR	13.0°	21.3°
HAR	CAR	OAT	HAT	84.6°	56.4°

Release date:	2015-12-23
Definition date:	2015-10-05
Last modified:	2015-12-18
Release status:	REL
Processing site:	EBI
Derived from:	5FIU