IT5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N11	CAD	trip	1.14Å	1.15Å
CAK	N22	sing	1.47Å	1.45Å
CAJ	N22	sing	1.47Å	1.46Å
N22	CAN	sing	1.35Å	1.41Å
CAN	SAB	doub	1.71Å	1.74Å
CAN	SAC	sing	1.76Å	1.74Å
SAC	HSAC	sing	1.41Å	1.30Å
CAD	CAQ	sing	1.47Å	1.54Å
CAF	CAE	doub	1.38Å	1.44Å	Aromatic
CAE	CAG	sing	1.38Å	1.42Å	Aromatic
CAE	HAE	sing	1.08Å	1.08Å
CAH	CAF	sing	1.38Å	1.39Å	Aromatic
CAF	HAF	sing	1.08Å	1.08Å
CAI	CAG	doub	1.38Å	1.40Å	Aromatic
CAG	HAG	sing	1.08Å	1.08Å
CAH	CAO	doub	1.38Å	1.44Å	Aromatic
CAH	HAH	sing	1.08Å	1.08Å
CAO	CAI	sing	1.38Å	1.43Å	Aromatic
CAI	HAI	sing	1.08Å	1.08Å
CAL	CAJ	sing	1.53Å	1.50Å
CAJ	HAJ	sing	1.09Å	1.10Å
CAJ	HAJA	sing	1.09Å	1.10Å
CAM	CAK	sing	1.53Å	1.47Å
CAK	HAK	sing	1.09Å	1.10Å
CAK	HAKA	sing	1.09Å	1.10Å
CAQ	CAL	sing	1.53Å	1.45Å
CAL	HAL	sing	1.09Å	1.10Å
CAL	HALA	sing	1.09Å	1.10Å
CAQ	CAM	sing	1.53Å	1.47Å
CAM	HAM	sing	1.09Å	1.10Å
CAM	HAMA	sing	1.09Å	1.10Å
CAQ	CAO	sing	1.51Å	1.55Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	CAD	CAQ	179.8°	180.0°
CAK	N22	CAJ	117.0°	118.8°
CAK	N22	CAN	122.1°	120.6°
N22	CAK	CAM	105.0°	108.7°
N22	CAK	HAK	111.0°	109.6°
N22	CAK	HAKA	111.0°	109.6°
CAJ	N22	CAN	120.1°	120.6°
N22	CAJ	CAL	110.6°	108.8°
N22	CAJ	HAJ	109.1°	109.6°
N22	CAJ	HAJA	109.1°	109.6°
N22	CAN	SAB	117.7°	120.0°
N22	CAN	SAC	121.4°	120.0°
SAB	CAN	SAC	116.9°	120.0°
CAN	SAC	HSAC	102.0°	100.0°
CAD	CAQ	CAL	108.4°	109.4°
CAD	CAQ	CAM	105.5°	109.7°
CAD	CAQ	CAO	109.9°	109.4°
CAF	CAE	CAG	119.9°	120.0°
CAF	CAE	HAE	120.1°	120.0°
CAE	CAF	CAH	119.1°	120.0°
CAE	CAF	HAF	120.5°	120.0°
CAG	CAE	HAE	120.0°	120.0°
CAE	CAG	CAI	121.6°	120.0°
CAE	CAG	HAG	119.2°	120.0°
CAH	CAF	HAF	120.5°	120.0°
CAF	CAH	CAO	120.9°	120.0°
CAF	CAH	HAH	119.6°	120.0°
CAI	CAG	HAG	119.2°	120.0°
CAG	CAI	CAO	118.5°	120.0°
CAG	CAI	HAI	120.7°	120.0°
CAO	CAH	HAH	119.6°	120.0°
CAH	CAO	CAI	120.0°	120.0°
CAH	CAO	CAQ	119.2°	120.0°
CAO	CAI	HAI	120.8°	120.0°
CAI	CAO	CAQ	120.8°	120.0°
CAL	CAJ	HAJ	109.1°	109.6°
CAL	CAJ	HAJA	109.1°	109.6°
CAJ	CAL	CAQ	114.3°	109.3°
CAJ	CAL	HAL	107.9°	109.5°
CAJ	CAL	HALA	107.9°	109.5°
HAJ	CAJ	HAJA	109.8°	109.6°
CAM	CAK	HAK	111.0°	109.6°
CAM	CAK	HAKA	111.0°	109.7°
CAK	CAM	CAQ	112.1°	109.4°
CAK	CAM	HAM	108.6°	109.5°
CAK	CAM	HAMA	108.6°	109.4°
HAK	CAK	HAKA	107.9°	109.6°
CAQ	CAL	HAL	107.9°	109.5°
CAQ	CAL	HALA	107.9°	109.5°
CAL	CAQ	CAM	114.5°	109.4°
CAL	CAQ	CAO	110.7°	109.5°
HAL	CAL	HALA	111.0°	109.5°
CAQ	CAM	HAM	108.6°	109.6°
CAQ	CAM	HAMA	108.6°	109.4°
CAM	CAQ	CAO	107.6°	109.3°
HAM	CAM	HAMA	110.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	CAD	CAQ	CAL	123.2°	46.3°
N11	CAD	CAQ	CAM	113.6°	73.7°
N11	CAD	CAQ	CAO	2.1°	166.3°
CAK	N22	CAJ	CAN	169.9°	179.8°
CAK	N22	CAN	SAB	5.1°	179.7°
CAK	N22	CAN	SAC	162.0°	0.2°
CAK	N22	CAJ	CAL	51.9°	53.4°
CAK	N22	CAJ	HAJ	68.1°	66.4°
CAK	N22	CAJ	HAJA	171.9°	173.3°
N22	CAK	CAM	HAK	120.0°	119.8°
N22	CAK	CAM	HAKA	120.0°	119.9°
N22	CAK	HAK	HAKA	121.8°	120.4°
N22	CAK	CAM	CAQ	59.5°	54.7°
N22	CAK	CAM	HAM	60.5°	65.3°
N22	CAK	CAM	HAMA	179.5°	174.6°
CAJ	N22	CAN	SAB	164.2°	0.1°
CAJ	N22	CAN	SAC	7.3°	180.0°
N22	CAJ	CAL	HAJ	120.0°	119.8°
N22	CAJ	CAL	HAJA	120.0°	119.9°
N22	CAJ	HAJ	HAJA	119.6°	120.4°
CAJ	N22	CAK	CAM	61.2°	53.4°
CAJ	N22	CAK	HAK	178.8°	173.1°
CAJ	N22	CAK	HAKA	58.8°	66.5°
N22	CAJ	CAL	CAQ	39.6°	54.6°
N22	CAJ	CAL	HAL	159.6°	174.6°
N22	CAJ	CAL	HALA	80.4°	65.3°
N22	CAN	SAB	SAC	157.9°	179.9°
N22	CAN	SAC	HSAC	157.0°	180.0°
CAN	N22	CAJ	CAL	138.2°	126.4°
CAN	N22	CAJ	HAJ	101.8°	113.8°
CAN	N22	CAJ	HAJA	18.2°	6.5°
CAN	N22	CAK	CAM	129.2°	126.4°
CAN	N22	CAK	HAK	9.2°	6.7°
CAN	N22	CAK	HAKA	110.8°	113.7°
SAB	CAN	SAC	HSAC	0.0°	0.1°
CAD	CAQ	CAO	CAH	43.2°	60.0°
CAD	CAQ	CAO	CAI	137.7°	119.7°
CAD	CAQ	CAL	CAJ	74.9°	58.7°
CAD	CAQ	CAM	CAK	65.1°	58.4°
CAD	CAQ	CAL	CAM	117.5°	120.3°
CAD	CAQ	CAL	CAO	120.7°	119.9°
CAD	CAQ	CAL	HAL	45.1°	61.3°
CAD	CAQ	CAL	HALA	165.1°	178.6°
CAD	CAQ	CAM	CAO	117.3°	120.1°
CAD	CAQ	CAM	HAM	174.9°	178.5°
CAD	CAQ	CAM	HAMA	54.8°	61.4°
CAF	CAE	CAG	HAE	180.0°	179.7°
CAE	CAF	CAH	HAF	180.0°	179.9°
CAF	CAE	CAG	CAI	0.9°	0.5°
CAF	CAE	CAG	HAG	179.1°	179.7°
CAE	CAF	CAH	CAO	0.2°	0.1°
CAE	CAF	CAH	HAH	179.8°	179.9°
CAG	CAE	CAF	CAH	0.8°	0.2°
CAG	CAE	CAF	HAF	179.2°	180.0°
CAE	CAG	CAI	HAG	180.0°	179.8°
CAE	CAG	CAI	CAO	0.0°	0.7°
CAE	CAG	CAI	HAI	180.0°	179.9°
HAE	CAE	CAF	CAH	179.2°	179.8°
HAE	CAE	CAF	HAF	0.8°	0.3°
HAE	CAE	CAG	CAI	179.1°	179.9°
HAE	CAE	CAG	HAG	0.9°	0.0°
CAF	CAH	CAO	HAH	180.0°	180.0°
CAF	CAH	CAO	CAI	1.1°	0.3°
CAF	CAH	CAO	CAQ	179.8°	180.0°
HAF	CAF	CAH	CAO	179.8°	179.9°
HAF	CAF	CAH	HAH	0.2°	0.0°
CAG	CAI	CAO	CAH	1.1°	0.6°
CAG	CAI	CAO	HAI	180.0°	179.4°
CAG	CAI	CAO	CAQ	179.9°	179.7°
HAG	CAG	CAI	CAO	180.0°	179.5°
HAG	CAG	CAI	HAI	0.0°	0.1°
CAH	CAO	CAI	CAQ	179.0°	179.7°
CAH	CAO	CAI	HAI	179.0°	180.0°
CAH	CAO	CAQ	CAL	163.0°	180.0°
CAH	CAO	CAQ	CAM	71.2°	60.2°
HAH	CAH	CAO	CAI	178.8°	179.7°
HAH	CAH	CAO	CAQ	0.2°	0.0°
CAI	CAO	CAQ	CAL	17.9°	0.2°
CAI	CAO	CAQ	CAM	107.9°	120.1°
HAI	CAI	CAO	CAQ	0.1°	0.3°
CAL	CAJ	HAJ	HAJA	119.5°	120.3°
CAJ	CAL	CAQ	HAL	120.0°	120.0°
CAJ	CAL	CAQ	HALA	120.0°	119.9°
CAJ	CAL	HAL	HALA	118.0°	120.1°
CAJ	CAL	CAQ	CAM	42.6°	61.6°
CAJ	CAL	CAQ	CAO	164.4°	178.6°
HAJ	CAJ	CAL	CAQ	80.4°	65.2°
HAJ	CAJ	CAL	HAL	39.6°	54.8°
HAJ	CAJ	CAL	HALA	159.6°	174.9°
HAJA	CAJ	CAL	CAQ	159.6°	174.5°
HAJA	CAJ	CAL	HAL	80.4°	65.5°
HAJA	CAJ	CAL	HALA	39.6°	54.6°
CAM	CAK	HAK	HAKA	121.8°	120.4°
CAK	CAM	CAQ	CAL	54.0°	61.6°
CAK	CAM	CAQ	HAM	120.0°	120.0°
CAK	CAM	CAQ	HAMA	120.0°	119.9°
CAK	CAM	HAM	HAMA	118.9°	120.0°
CAK	CAM	CAQ	CAO	177.6°	178.5°
HAK	CAK	CAM	CAQ	179.5°	174.5°
HAK	CAK	CAM	HAM	59.6°	54.4°
HAK	CAK	CAM	HAMA	60.5°	65.6°
HAKA	CAK	CAM	CAQ	60.5°	65.1°
HAKA	CAK	CAM	HAM	179.5°	174.8°
HAKA	CAK	CAM	HAMA	59.5°	54.8°
CAQ	CAL	HAL	HALA	118.0°	120.1°
CAL	CAQ	CAM	CAO	123.5°	119.9°
CAL	CAQ	CAM	HAM	66.0°	58.4°
CAL	CAQ	CAM	HAMA	174.0°	178.5°
HAL	CAL	CAQ	CAM	162.6°	178.4°
HAL	CAL	CAQ	CAO	75.6°	58.6°
HALA	CAL	CAQ	CAM	77.4°	58.4°
HALA	CAL	CAQ	CAO	44.4°	61.4°
CAQ	CAM	HAM	HAMA	118.9°	120.0°
HAM	CAM	CAQ	CAO	57.6°	61.5°
HAMA	CAM	CAQ	CAO	62.5°	58.6°

Definition date:	2010-10-12
Last modified:	2011-10-14
Release status:	REL
Processing site:	RCSB
Derived from:	3P5L