IZ9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
NAB	CAE	trip	1.14Å	1.14Å
CAE	CAS	sing	1.43Å	1.49Å
CAS	C5	sing	1.47Å	1.39Å	Aromatic
CAS	CAT	doub	1.39Å	1.37Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C5	C4	sing	1.41Å	1.40Å	Aromatic
C6	NAD	sing	1.38Å	1.43Å
C6	N1	sing	1.33Å	1.35Å	Aromatic
N1	C2	doub	1.33Å	1.37Å	Aromatic
C2	NAC	sing	1.38Å	1.37Å
C2	N3	sing	1.32Å	1.35Å	Aromatic
N3	C4	doub	1.33Å	1.33Å	Aromatic
C4	NAN	sing	1.37Å	1.35Å	Aromatic
NAN	CAT	sing	1.37Å	1.38Å	Aromatic
CAT	CAG	sing	1.46Å	1.47Å
CAG	CAF	doub	1.35Å	1.34Å
CAF	CAQ	sing	1.47Å	1.49Å
CAQ	CAJ	sing	1.40Å	1.38Å	Aromatic
CAQ	CAK	doub	1.40Å	1.41Å	Aromatic
CAJ	CAH	doub	1.38Å	1.39Å	Aromatic
CAH	CAO	sing	1.38Å	1.39Å	Aromatic
CAO	CAA	sing	1.51Å	1.48Å
CAO	CAI	doub	1.38Å	1.40Å	Aromatic
CAI	CAK	sing	1.38Å	1.40Å	Aromatic
NAD	HAD1	sing	0.97Å	1.00Å
NAD	HAD2	sing	0.97Å	1.00Å
NAC	HAC1	sing	0.97Å	1.00Å
NAC	HAC2	sing	0.97Å	1.00Å
NAN	HAN	sing	0.97Å	1.00Å
CAG	HAG	sing	1.08Å	1.08Å
CAF	HAF	sing	1.08Å	1.08Å
CAJ	HAJ	sing	1.08Å	1.08Å
CAK	HAK	sing	1.08Å	1.08Å
CAH	HAH	sing	1.08Å	1.08Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å
CAI	HAI	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
NAB	CAE	CAS	177.7°	179.9°
CAE	CAS	C5	130.3°	126.9°
CAE	CAS	CAT	122.1°	126.9°
C5	CAS	CAT	107.6°	106.1°
CAS	C5	C6	136.8°	134.6°
CAS	C5	C4	105.1°	106.5°
CAS	CAT	NAN	110.6°	108.8°
CAS	CAT	CAG	120.1°	125.6°
C6	C5	C4	118.1°	118.9°
C5	C6	NAD	124.4°	120.8°
C5	C6	N1	120.2°	118.5°
C5	C4	N3	120.6°	118.5°
C5	C4	NAN	111.4°	108.1°
NAD	C6	N1	115.4°	120.7°
C6	NAD	HAD1	109.5°	120.0°
C6	NAD	HAD2	109.5°	120.0°
C6	N1	C2	119.5°	120.9°
N1	C2	NAC	119.8°	118.8°
N1	C2	N3	121.4°	122.5°
NAC	C2	N3	118.7°	118.7°
C2	NAC	HAC1	109.5°	119.9°
C2	NAC	HAC2	109.4°	120.0°
C2	N3	C4	120.2°	120.7°
N3	C4	NAN	128.1°	133.4°
C4	NAN	CAT	105.3°	110.5°
C4	NAN	HAN	127.3°	124.8°
NAN	CAT	CAG	129.3°	125.6°
CAT	NAN	HAN	127.4°	124.8°
CAT	CAG	CAF	116.5°	120.0°
CAT	CAG	HAG	121.7°	120.0°
CAG	CAF	CAQ	119.9°	120.0°
CAF	CAG	HAG	121.8°	120.0°
CAG	CAF	HAF	120.1°	120.0°
CAF	CAQ	CAJ	115.2°	120.1°
CAF	CAQ	CAK	123.7°	120.2°
CAQ	CAF	HAF	120.0°	120.0°
CAJ	CAQ	CAK	121.1°	119.7°
CAQ	CAJ	CAH	119.9°	119.8°
CAQ	CAJ	HAJ	120.1°	120.1°
CAQ	CAK	CAI	119.5°	119.8°
CAQ	CAK	HAK	120.3°	120.1°
CAJ	CAH	CAO	119.2°	120.2°
CAH	CAJ	HAJ	120.0°	120.1°
CAJ	CAH	HAH	120.4°	119.9°
CAH	CAO	CAA	116.5°	119.8°
CAH	CAO	CAI	122.1°	120.3°
CAO	CAH	HAH	120.4°	119.9°
CAA	CAO	CAI	121.3°	119.8°
CAO	CAA	HAA1	109.5°	109.4°
CAO	CAA	HAA2	109.5°	109.4°
CAO	CAA	HAA3	109.5°	109.4°
CAO	CAI	CAK	118.2°	120.2°
CAO	CAI	HAI	120.9°	120.0°
CAI	CAK	HAK	120.3°	120.1°
CAK	CAI	HAI	120.9°	119.9°
HAD1	NAD	HAD2	109.5°	120.0°
HAC1	NAC	HAC2	109.4°	120.0°
HAA1	CAA	HAA2	109.5°	109.5°
HAA1	CAA	HAA3	109.4°	109.5°
HAA2	CAA	HAA3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
NAB	CAE	CAS	C5	41.8°	66.1°
NAB	CAE	CAS	CAT	139.7°	113.6°
CAE	CAS	C5	CAT	178.7°	179.7°
CAE	CAS	C5	C6	0.9°	0.0°
CAE	CAS	C5	C4	179.3°	180.0°
CAE	CAS	CAT	NAN	179.7°	179.8°
CAE	CAS	CAT	CAG	2.3°	0.0°
CAS	C5	C6	C4	179.9°	180.0°
CAS	C5	C6	NAD	0.2°	0.0°
CAS	C5	C6	N1	178.6°	180.0°
CAS	C5	C4	N3	179.2°	180.0°
CAS	C5	C4	NAN	0.6°	0.0°
C5	CAS	CAT	NAN	1.5°	0.4°
C5	CAS	CAT	CAG	178.9°	179.8°
CAT	CAS	C5	C6	179.6°	179.7°
CAT	CAS	C5	C4	0.5°	0.3°
CAS	CAT	NAN	C4	1.8°	0.4°
CAS	CAT	NAN	CAG	177.0°	179.8°
CAS	CAT	CAG	CAF	148.4°	180.0°
CAS	CAT	NAN	HAN	178.1°	179.7°
CAS	CAT	CAG	HAG	31.6°	0.0°
C5	C6	NAD	N1	178.5°	180.0°
C5	C6	N1	C2	1.7°	0.0°
C6	C5	C4	N3	0.9°	0.0°
C6	C5	C4	NAN	179.3°	180.0°
C5	C6	NAD	HAD1	178.5°	0.0°
C5	C6	NAD	HAD2	58.5°	180.0°
C4	C5	C6	NAD	180.0°	180.0°
C4	C5	C6	N1	1.5°	0.0°
C5	C4	N3	C2	0.4°	0.0°
C5	C4	N3	NAN	179.8°	180.0°
C5	C4	NAN	CAT	1.5°	0.2°
C5	C4	NAN	HAN	178.5°	179.9°
NAD	C6	N1	C2	179.8°	180.0°
C6	NAD	HAD1	HAD2	120.0°	180.0°
C6	N1	C2	NAC	179.9°	180.0°
C6	N1	C2	N3	1.2°	0.0°
N1	C6	NAD	HAD1	0.0°	180.0°
N1	C6	NAD	HAD2	120.0°	0.0°
N1	C2	NAC	N3	178.9°	180.0°
N1	C2	N3	C4	0.6°	0.0°
N1	C2	NAC	HAC1	0.0°	0.0°
N1	C2	NAC	HAC2	120.0°	180.0°
NAC	C2	N3	C4	179.5°	180.0°
C2	NAC	HAC1	HAC2	120.0°	180.0°
C2	N3	C4	NAN	179.8°	180.0°
N3	C2	NAC	HAC1	179.0°	180.0°
N3	C2	NAC	HAC2	61.0°	0.0°
N3	C4	NAN	CAT	178.3°	179.7°
N3	C4	NAN	HAN	1.7°	0.1°
C4	NAN	CAT	HAN	180.0°	179.8°
C4	NAN	CAT	CAG	178.9°	179.8°
NAN	CAT	CAG	CAF	34.8°	0.2°
NAN	CAT	CAG	HAG	145.2°	179.8°
CAT	CAG	CAF	HAG	180.0°	180.0°
CAT	CAG	CAF	CAQ	165.6°	180.0°
CAG	CAT	NAN	HAN	1.1°	0.1°
CAT	CAG	CAF	HAF	14.4°	0.0°
CAG	CAF	CAQ	HAF	180.0°	180.0°
CAG	CAF	CAQ	CAJ	172.7°	180.0°
CAG	CAF	CAQ	CAK	8.7°	0.2°
CAF	CAQ	CAJ	CAK	178.6°	179.7°
CAF	CAQ	CAJ	CAH	178.7°	180.0°
CAF	CAQ	CAK	CAI	178.6°	179.7°
CAQ	CAF	CAG	HAG	14.4°	0.0°
CAF	CAQ	CAJ	HAJ	1.3°	0.1°
CAF	CAQ	CAK	HAK	1.4°	0.1°
CAQ	CAJ	CAH	HAJ	180.0°	179.9°
CAQ	CAJ	CAH	CAO	0.3°	0.0°
CAJ	CAQ	CAK	CAI	0.1°	0.6°
CAJ	CAQ	CAF	HAF	7.3°	0.0°
CAJ	CAQ	CAK	HAK	179.9°	179.6°
CAQ	CAJ	CAH	HAH	179.7°	180.0°
CAK	CAQ	CAJ	CAH	0.1°	0.3°
CAQ	CAK	CAI	CAO	0.2°	0.6°
CAQ	CAK	CAI	HAK	180.0°	179.8°
CAK	CAQ	CAF	HAF	171.3°	179.7°
CAK	CAQ	CAJ	HAJ	179.9°	179.8°
CAQ	CAK	CAI	HAI	179.7°	179.7°
CAJ	CAH	CAO	HAH	180.0°	180.0°
CAJ	CAH	CAO	CAA	178.9°	180.0°
CAJ	CAH	CAO	CAI	0.7°	0.0°
CAH	CAO	CAA	CAI	179.6°	180.0°
CAH	CAO	CAI	CAK	0.6°	0.3°
CAO	CAH	CAJ	HAJ	179.7°	179.9°
CAH	CAO	CAA	HAA1	90.2°	90.0°
CAH	CAO	CAA	HAA2	149.8°	150.0°
CAH	CAO	CAA	HAA3	29.8°	30.0°
CAH	CAO	CAI	HAI	179.3°	180.0°
CAA	CAO	CAI	CAK	178.9°	179.7°
CAA	CAO	CAH	HAH	1.1°	0.0°
CAO	CAA	HAA1	HAA2	120.0°	120.0°
CAO	CAA	HAA1	HAA3	120.0°	120.0°
CAO	CAA	HAA2	HAA3	120.0°	119.9°
CAA	CAO	CAI	HAI	1.1°	0.0°
CAO	CAI	CAK	HAI	180.0°	179.7°
CAO	CAI	CAK	HAK	179.8°	179.6°
CAI	CAO	CAH	HAH	179.3°	180.0°
CAI	CAO	CAA	HAA1	90.2°	90.0°
CAI	CAO	CAA	HAA2	29.7°	30.0°
CAI	CAO	CAA	HAA3	149.8°	150.0°
HAG	CAG	CAF	HAF	165.6°	180.0°
HAJ	CAJ	CAH	HAH	0.3°	0.0°
HAK	CAK	CAI	HAI	0.3°	0.1°
HAA1	CAA	HAA2	HAA3	120.0°	120.1°

Release date:	2015-01-21
Definition date:	2014-01-15
Last modified:	2015-01-16
Release status:	REL
Processing site:	EBI
Derived from:	4CM8