2ZI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.37Å	1.40Å
N1	C6	sing	1.35Å	1.38Å
C2	N3	doub	1.31Å	1.35Å
C2	CAP	sing	1.48Å	1.41Å
N3	C4	sing	1.35Å	1.35Å
C4	C5	sing	1.41Å	1.43Å	Aromatic
C4	CAJ	doub	1.40Å	1.42Å	Aromatic
C5	C6	sing	1.47Å	1.40Å
C5	CAK	doub	1.39Å	1.39Å	Aromatic
C6	O6	doub	1.22Å	1.24Å
FAB	CAU	sing	1.40Å	1.41Å
FAC	CAU	sing	1.40Å	1.33Å
FAD	CAU	sing	1.40Å	1.37Å
CAE	CAG	doub	1.38Å	1.40Å	Aromatic
CAE	CAP	sing	1.40Å	1.41Å	Aromatic
CAF	CAH	sing	1.38Å	1.39Å	Aromatic
CAF	CAP	doub	1.40Å	1.40Å	Aromatic
CAG	CAQ	sing	1.38Å	1.40Å	Aromatic
CAH	CAQ	doub	1.38Å	1.41Å	Aromatic
CAI	CAJ	sing	1.51Å	1.43Å
CAJ	CAC	sing	1.38Å	1.41Å	Aromatic
CAK	CAD	sing	1.38Å	1.41Å	Aromatic
CAQ	CAU	sing	1.51Å	1.46Å
CAC	CAD	doub	1.39Å	1.40Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
CAK	HAK	sing	1.08Å	1.08Å
CAE	HAE	sing	1.08Å	1.08Å
CAG	HAG	sing	1.08Å	1.08Å
CAF	HAF	sing	1.08Å	1.08Å
CAH	HAH	sing	1.08Å	1.08Å
CAI	HAI1	sing	1.09Å	1.10Å
CAI	HAI2	sing	1.09Å	1.10Å
CAI	HAI3	sing	1.09Å	1.10Å
CAC	HAC	sing	1.08Å	1.08Å
CAD	HAD	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	122.1°	120.4°
N1	C2	N3	118.3°	123.0°
N1	C2	CAP	120.9°	118.5°
C2	N1	H1	119.0°	119.8°
N1	C6	C5	118.4°	117.4°
N1	C6	O6	116.8°	121.3°
C6	N1	H1	119.0°	119.8°
N3	C2	CAP	120.7°	118.5°
C2	N3	C4	122.6°	121.7°
C2	CAP	CAE	122.2°	120.2°
C2	CAP	CAF	120.8°	120.1°
N3	C4	C5	119.7°	119.2°
N3	C4	CAJ	119.3°	121.5°
C5	C4	CAJ	120.9°	119.3°
C4	C5	C6	118.9°	118.2°
C4	C5	CAK	119.3°	120.1°
C4	CAJ	CAI	121.7°	120.2°
C4	CAJ	CAC	119.1°	119.7°
C6	C5	CAK	121.8°	121.8°
C5	C6	O6	124.9°	121.3°
C5	CAK	CAD	119.5°	119.5°
C5	CAK	HAK	120.2°	120.2°
FAB	CAU	FAC	108.0°	109.5°
FAB	CAU	FAD	108.1°	109.5°
FAB	CAU	CAQ	114.5°	109.5°
FAC	CAU	FAD	105.8°	109.5°
FAC	CAU	CAQ	109.4°	109.4°
FAD	CAU	CAQ	110.6°	109.5°
CAG	CAE	CAP	121.3°	119.9°
CAE	CAG	CAQ	121.7°	120.1°
CAG	CAE	HAE	119.4°	120.0°
CAE	CAG	HAG	119.2°	120.0°
CAE	CAP	CAF	117.0°	119.7°
CAP	CAE	HAE	119.4°	120.1°
CAH	CAF	CAP	122.0°	119.8°
CAF	CAH	CAQ	121.3°	120.2°
CAH	CAF	HAF	119.0°	120.1°
CAF	CAH	HAH	119.4°	119.9°
CAP	CAF	HAF	119.0°	120.1°
CAG	CAQ	CAH	116.8°	120.3°
CAG	CAQ	CAU	121.5°	119.9°
CAQ	CAG	HAG	119.2°	119.9°
CAH	CAQ	CAU	121.7°	119.9°
CAQ	CAH	HAH	119.3°	119.9°
CAI	CAJ	CAC	119.2°	120.1°
CAJ	CAI	HAI1	109.5°	109.4°
CAJ	CAI	HAI2	109.4°	109.5°
CAJ	CAI	HAI3	109.5°	109.5°
CAJ	CAC	CAD	119.2°	120.8°
CAJ	CAC	HAC	120.4°	119.6°
CAK	CAD	CAC	121.9°	120.6°
CAD	CAK	HAK	120.2°	120.2°
CAK	CAD	HAD	119.1°	119.7°
CAD	CAC	HAC	120.4°	119.6°
CAC	CAD	HAD	119.0°	119.7°
HAI1	CAI	HAI2	109.5°	109.5°
HAI1	CAI	HAI3	109.5°	109.5°
HAI2	CAI	HAI3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	H1	180.0°	179.7°
N1	C2	N3	CAP	176.8°	180.0°
N1	C2	N3	C4	1.1°	0.0°
C2	N1	C6	C5	1.4°	0.0°
C2	N1	C6	O6	178.0°	180.0°
N1	C2	CAP	CAE	14.2°	180.0°
N1	C2	CAP	CAF	169.4°	0.0°
C6	N1	C2	N3	1.7°	0.0°
C6	N1	C2	CAP	178.5°	180.0°
N1	C6	C5	C4	0.5°	0.0°
N1	C6	C5	O6	179.3°	180.0°
N1	C6	C5	CAK	178.3°	180.0°
C2	N3	C4	C5	0.3°	0.0°
C2	N3	C4	CAJ	178.8°	180.0°
N3	C2	CAP	CAE	162.5°	0.0°
N3	C2	CAP	CAF	13.9°	180.0°
N3	C2	N1	H1	178.3°	179.7°
CAP	C2	N3	C4	177.9°	180.0°
C2	CAP	CAE	CAG	177.9°	180.0°
C2	CAP	CAE	CAF	176.5°	180.0°
C2	CAP	CAF	CAH	177.7°	180.0°
CAP	C2	N1	H1	1.6°	0.3°
C2	CAP	CAE	HAE	2.1°	0.3°
C2	CAP	CAF	HAF	2.3°	0.0°
N3	C4	C5	CAJ	179.0°	180.0°
N3	C4	C5	C6	0.1°	0.0°
N3	C4	C5	CAK	178.9°	180.0°
N3	C4	CAJ	CAI	1.0°	0.0°
N3	C4	CAJ	CAC	179.4°	180.0°
C4	C5	C6	CAK	178.8°	180.0°
C4	C5	C6	O6	178.8°	180.0°
C5	C4	CAJ	CAI	179.9°	180.0°
C5	C4	CAJ	CAC	1.6°	0.0°
C4	C5	CAK	CAD	0.8°	0.0°
C4	C5	CAK	HAK	179.2°	179.9°
CAJ	C4	C5	C6	179.1°	180.0°
CAJ	C4	C5	CAK	2.1°	0.0°
C4	CAJ	CAI	CAC	178.3°	180.0°
C4	CAJ	CAC	CAD	0.0°	0.1°
C4	CAJ	CAI	HAI1	90.9°	90.0°
C4	CAJ	CAI	HAI2	149.1°	150.0°
C4	CAJ	CAI	HAI3	29.1°	30.0°
C4	CAJ	CAC	HAC	180.0°	180.0°
C6	C5	CAK	CAD	179.6°	180.0°
C5	C6	N1	H1	178.6°	179.7°
C6	C5	CAK	HAK	0.4°	0.1°
CAK	C5	C6	O6	2.4°	0.0°
C5	CAK	CAD	HAK	180.0°	179.9°
C5	CAK	CAD	CAC	0.9°	0.0°
C5	CAK	CAD	HAD	179.1°	180.0°
O6	C6	N1	H1	2.0°	0.3°
FAB	CAU	FAC	FAD	115.6°	120.0°
FAB	CAU	FAC	CAQ	125.2°	120.0°
FAB	CAU	FAD	CAQ	126.1°	120.0°
FAB	CAU	CAQ	CAG	71.2°	90.0°
FAB	CAU	CAQ	CAH	111.6°	90.0°
FAC	CAU	FAD	CAQ	118.4°	120.0°
FAC	CAU	CAQ	CAG	50.2°	30.0°
FAC	CAU	CAQ	CAH	127.0°	150.0°
FAD	CAU	CAQ	CAG	166.4°	150.0°
FAD	CAU	CAQ	CAH	10.8°	30.0°
CAG	CAE	CAP	HAE	180.0°	179.7°
CAG	CAE	CAP	CAF	1.4°	0.0°
CAE	CAG	CAQ	HAG	180.0°	180.0°
CAE	CAG	CAQ	CAH	1.6°	0.1°
CAE	CAG	CAQ	CAU	178.9°	180.0°
CAE	CAP	CAF	CAH	1.1°	0.0°
CAP	CAE	CAG	CAQ	0.0°	0.1°
CAP	CAE	CAG	HAG	180.0°	180.0°
CAE	CAP	CAF	HAF	178.9°	180.0°
CAH	CAF	CAP	HAF	180.0°	180.0°
CAF	CAH	CAQ	CAG	1.8°	0.0°
CAF	CAH	CAQ	HAH	180.0°	180.0°
CAF	CAH	CAQ	CAU	179.1°	180.0°
CAP	CAF	CAH	CAQ	0.5°	0.0°
CAF	CAP	CAE	HAE	178.6°	179.7°
CAP	CAF	CAH	HAH	179.5°	180.0°
CAG	CAQ	CAH	CAU	177.3°	180.0°
CAQ	CAG	CAE	HAE	179.9°	179.8°
CAG	CAQ	CAH	HAH	178.2°	179.9°
CAH	CAQ	CAG	HAG	178.4°	180.0°
CAQ	CAH	CAF	HAF	179.5°	180.0°
CAI	CAJ	CAC	CAD	178.3°	180.0°
CAJ	CAI	HAI1	HAI2	120.0°	120.0°
CAJ	CAI	HAI1	HAI3	120.0°	120.0°
CAJ	CAI	HAI2	HAI3	120.0°	120.0°
CAI	CAJ	CAC	HAC	1.7°	0.0°
CAJ	CAC	CAD	CAK	1.3°	0.1°
CAJ	CAC	CAD	HAC	180.0°	179.9°
CAC	CAJ	CAI	HAI1	90.8°	90.0°
CAC	CAJ	CAI	HAI2	29.2°	30.0°
CAC	CAJ	CAI	HAI3	149.2°	150.0°
CAJ	CAC	CAD	HAD	178.7°	180.0°
CAK	CAD	CAC	HAD	180.0°	180.0°
CAK	CAD	CAC	HAC	178.7°	180.0°
CAU	CAQ	CAG	HAG	1.1°	0.0°
CAU	CAQ	CAH	HAH	0.9°	0.0°
CAC	CAD	CAK	HAK	179.1°	180.0°
HAK	CAK	CAD	HAD	0.9°	0.1°
HAE	CAE	CAG	HAG	0.0°	0.3°
HAF	CAF	CAH	HAH	0.5°	0.1°
HAI1	CAI	HAI2	HAI3	120.0°	120.0°
HAC	CAC	CAD	HAD	1.3°	0.0°

Release date:	2016-04-13
Definition date:	2015-03-19
Last modified:	2016-04-08
Release status:	REL
Processing site:	EBI
Derived from:	4UFU