GTI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAO	NJ	doub	1.31Å	1.35Å	Aromatic
NJ	SAM	sing	1.70Å	1.65Å	Aromatic
NK	CAO	sing	1.32Å	1.35Å	Aromatic
NK	CAP	doub	1.31Å	1.33Å	Aromatic
CAF	NL	sing	1.47Å	1.48Å
NL	CAG	sing	1.47Å	1.48Å
NL	HNL	sing	1.01Å	1.00Å
CAH	NQ	sing	1.47Å	1.48Å
CAP	NQ	sing	1.38Å	1.41Å
NQ	CAI	sing	1.47Å	1.47Å
CAC	CAA	doub	1.38Å	1.39Å	Aromatic
CAA	CAB	sing	1.38Å	1.39Å	Aromatic
CAA	HAA	sing	1.08Å	1.08Å
CAB	CAD	doub	1.38Å	1.39Å	Aromatic
CAB	HAB	sing	1.08Å	1.08Å
CAC	CAE	sing	1.38Å	1.39Å	Aromatic
CAC	HAC	sing	1.08Å	1.08Å
CAN	CAD	sing	1.39Å	1.39Å	Aromatic
CAD	HAD	sing	1.08Å	1.08Å
CAE	CAN	doub	1.39Å	1.39Å	Aromatic
CAE	HAE	sing	1.08Å	1.08Å
CAF	CAH	sing	1.53Å	1.53Å
CAF	HAF	sing	1.09Å	1.10Å
CAF	HAFA	sing	1.09Å	1.10Å
CAG	CAI	sing	1.53Å	1.53Å
CAG	HAG	sing	1.09Å	1.10Å
CAG	HAGA	sing	1.09Å	1.10Å
CAH	HAH	sing	1.09Å	1.10Å
CAH	HAHA	sing	1.09Å	1.10Å
CAI	HAI	sing	1.09Å	1.10Å
CAI	HAIA	sing	1.09Å	1.10Å
CAP	SAM	sing	1.72Å	1.68Å	Aromatic
CAN	CAO	sing	1.48Å	1.39Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAO	NJ	SAM	107.8°	105.8°
NJ	CAO	NK	114.6°	117.5°
NJ	CAO	CAN	123.1°	121.3°
NJ	SAM	CAP	95.5°	94.7°
CAO	NK	CAP	114.5°	116.8°
NK	CAO	CAN	122.3°	121.3°
NK	CAP	NQ	125.0°	127.4°
NK	CAP	SAM	107.6°	105.2°
CAF	NL	CAG	106.9°	110.9°
CAF	NL	HNL	110.3°	111.0°
NL	CAF	CAH	111.3°	109.4°
NL	CAF	HAF	108.9°	109.5°
NL	CAF	HAFA	108.9°	109.5°
CAG	NL	HNL	110.4°	111.0°
NL	CAG	CAI	111.7°	109.4°
NL	CAG	HAG	108.7°	109.5°
NL	CAG	HAGA	108.7°	109.4°
CAH	NQ	CAP	123.5°	111.0°
CAH	NQ	CAI	112.2°	110.9°
NQ	CAH	CAF	108.0°	109.4°
NQ	CAH	HAH	110.0°	109.5°
NQ	CAH	HAHA	110.0°	109.5°
CAP	NQ	CAI	124.2°	111.0°
NQ	CAP	SAM	127.4°	127.4°
NQ	CAI	CAG	107.7°	109.4°
NQ	CAI	HAI	110.1°	109.5°
NQ	CAI	HAIA	110.1°	109.6°
CAC	CAA	CAB	120.0°	120.3°
CAC	CAA	HAA	120.0°	119.9°
CAA	CAC	CAE	119.8°	120.1°
CAA	CAC	HAC	120.1°	120.0°
CAB	CAA	HAA	120.0°	119.8°
CAA	CAB	CAD	120.1°	120.1°
CAA	CAB	HAB	120.0°	120.0°
CAD	CAB	HAB	120.0°	119.9°
CAB	CAD	CAN	119.7°	119.8°
CAB	CAD	HAD	120.1°	120.1°
CAE	CAC	HAC	120.1°	119.9°
CAC	CAE	CAN	120.1°	119.9°
CAC	CAE	HAE	119.9°	120.1°
CAN	CAD	HAD	120.2°	120.1°
CAD	CAN	CAE	120.2°	119.8°
CAD	CAN	CAO	120.1°	120.1°
CAN	CAE	HAE	119.9°	120.1°
CAE	CAN	CAO	119.7°	120.1°
CAH	CAF	HAF	108.8°	109.5°
CAH	CAF	HAFA	108.9°	109.5°
CAF	CAH	HAH	110.0°	109.5°
CAF	CAH	HAHA	109.9°	109.5°
HAF	CAF	HAFA	110.0°	109.5°
CAI	CAG	HAG	108.8°	109.6°
CAI	CAG	HAGA	108.8°	109.5°
CAG	CAI	HAI	110.1°	109.5°
CAG	CAI	HAIA	110.1°	109.5°
HAG	CAG	HAGA	110.2°	109.5°
HAH	CAH	HAHA	109.0°	109.5°
HAI	CAI	HAIA	108.9°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
NJ	CAO	NK	CAN	178.8°	180.0°
NJ	CAO	NK	CAP	0.8°	0.0°
NJ	CAO	CAN	CAD	4.1°	179.2°
NJ	CAO	CAN	CAE	177.4°	0.0°
CAO	NJ	SAM	CAP	0.8°	0.0°
SAM	NJ	CAO	NK	1.0°	0.0°
NJ	SAM	CAP	NK	0.4°	0.0°
NJ	SAM	CAP	NQ	179.9°	180.0°
SAM	NJ	CAO	CAN	179.8°	180.0°
CAO	NK	CAP	NQ	179.4°	180.0°
NK	CAO	CAN	CAD	177.2°	0.8°
NK	CAO	CAN	CAE	1.2°	180.0°
CAO	NK	CAP	SAM	0.1°	0.0°
NK	CAP	NQ	CAH	0.6°	56.2°
NK	CAP	NQ	SAM	179.5°	180.0°
NK	CAP	NQ	CAI	175.9°	180.0°
CAP	NK	CAO	CAN	179.6°	180.0°
CAF	NL	CAG	HNL	120.0°	123.9°
NL	CAF	CAH	NQ	59.8°	58.4°
NL	CAF	CAH	HAF	120.0°	119.9°
NL	CAF	CAH	HAFA	120.0°	120.0°
NL	CAF	HAF	HAFA	119.2°	120.0°
CAF	NL	CAG	CAI	60.5°	59.2°
CAF	NL	CAG	HAG	179.5°	179.3°
CAF	NL	CAG	HAGA	59.5°	60.6°
NL	CAF	CAH	HAH	60.2°	61.6°
NL	CAF	CAH	HAHA	179.8°	178.4°
NL	CAG	CAI	NQ	59.7°	58.3°
CAG	NL	CAF	CAH	60.4°	59.3°
CAG	NL	CAF	HAF	59.6°	60.7°
CAG	NL	CAF	HAFA	179.6°	179.2°
NL	CAG	CAI	HAG	120.0°	120.1°
NL	CAG	CAI	HAGA	120.0°	119.9°
NL	CAG	HAG	HAGA	119.1°	120.0°
NL	CAG	CAI	HAI	179.7°	178.4°
NL	CAG	CAI	HAIA	60.3°	61.7°
HNL	NL	CAF	CAH	59.6°	64.6°
HNL	NL	CAF	HAF	179.6°	175.5°
HNL	NL	CAF	HAFA	60.4°	55.4°
HNL	NL	CAG	CAI	59.5°	64.6°
HNL	NL	CAG	HAG	60.5°	55.5°
HNL	NL	CAG	HAGA	179.5°	175.5°
CAH	NQ	CAP	CAI	175.2°	123.8°
NQ	CAH	CAF	HAH	120.0°	120.0°
NQ	CAH	CAF	HAHA	120.0°	120.0°
NQ	CAH	CAF	HAF	60.3°	61.6°
NQ	CAH	CAF	HAFA	179.8°	178.3°
CAH	NQ	CAI	CAG	58.6°	59.3°
NQ	CAH	HAH	HAHA	120.6°	120.1°
CAH	NQ	CAI	HAI	178.6°	179.3°
CAH	NQ	CAI	HAIA	61.3°	60.7°
CAH	NQ	CAP	SAM	179.9°	123.8°
CAP	NQ	CAH	CAF	125.3°	176.8°
CAP	NQ	CAI	CAG	125.7°	176.8°
CAP	NQ	CAH	HAH	114.7°	63.2°
CAP	NQ	CAH	HAHA	5.3°	56.8°
CAP	NQ	CAI	HAI	5.7°	56.8°
CAP	NQ	CAI	HAIA	114.4°	63.2°
CAI	NQ	CAH	CAF	58.9°	59.3°
NQ	CAI	CAG	HAI	120.0°	120.0°
NQ	CAI	CAG	HAIA	120.0°	120.0°
NQ	CAI	CAG	HAG	179.7°	178.4°
NQ	CAI	CAG	HAGA	60.3°	61.5°
CAI	NQ	CAH	HAH	61.1°	60.7°
CAI	NQ	CAH	HAHA	178.9°	179.3°
NQ	CAI	HAI	HAIA	120.7°	120.1°
CAI	NQ	CAP	SAM	4.6°	0.0°
CAC	CAA	CAB	HAA	180.0°	179.6°
CAC	CAA	CAB	CAD	0.0°	0.4°
CAC	CAA	CAB	HAB	180.0°	179.7°
CAA	CAC	CAE	HAC	180.0°	179.9°
CAA	CAC	CAE	CAN	0.7°	0.5°
CAA	CAC	CAE	HAE	179.2°	180.0°
CAA	CAB	CAD	HAB	180.0°	179.9°
CAB	CAA	CAC	CAE	0.2°	0.1°
CAB	CAA	CAC	HAC	179.8°	180.0°
CAA	CAB	CAD	CAN	0.4°	0.0°
CAA	CAB	CAD	HAD	179.6°	180.0°
HAA	CAA	CAB	CAD	180.0°	180.0°
HAA	CAA	CAB	HAB	0.0°	0.1°
HAA	CAA	CAC	CAE	179.8°	179.7°
HAA	CAA	CAC	HAC	0.2°	0.4°
CAB	CAD	CAN	HAD	180.0°	180.0°
CAB	CAD	CAN	CAE	1.0°	0.6°
CAB	CAD	CAN	CAO	179.4°	179.7°
HAB	CAB	CAD	CAN	179.6°	180.0°
HAB	CAB	CAD	HAD	0.4°	0.0°
CAC	CAE	CAN	CAD	1.2°	0.8°
CAC	CAE	CAN	HAE	180.0°	179.5°
CAC	CAE	CAN	CAO	179.6°	180.0°
HAC	CAC	CAE	CAN	179.3°	179.4°
HAC	CAC	CAE	HAE	0.8°	0.1°
CAD	CAN	CAE	CAO	178.4°	179.2°
CAD	CAN	CAE	HAE	178.8°	179.7°
HAD	CAD	CAN	CAE	179.0°	179.5°
HAD	CAD	CAN	CAO	0.6°	0.3°
HAE	CAE	CAN	CAO	0.4°	0.5°
CAH	CAF	HAF	HAFA	119.2°	120.1°
CAF	CAH	HAH	HAHA	120.6°	120.0°
HAF	CAF	CAH	HAH	179.7°	178.4°
HAF	CAF	CAH	HAHA	59.8°	58.4°
HAFA	CAF	CAH	HAH	59.8°	58.4°
HAFA	CAF	CAH	HAHA	60.2°	61.7°
CAI	CAG	HAG	HAGA	119.1°	120.0°
CAG	CAI	HAI	HAIA	120.7°	120.0°
HAG	CAG	CAI	HAI	60.3°	61.6°
HAG	CAG	CAI	HAIA	59.7°	58.4°
HAGA	CAG	CAI	HAI	59.7°	58.5°
HAGA	CAG	CAI	HAIA	179.7°	178.4°

Release date:	2012-10-19
Definition date:	2011-09-30
Last modified:	2012-10-19
Release status:	REL
Processing site:	RCSB
Derived from:	3U0X