MXD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
NAO	CAE	sing	1.39Å	1.35Å
NAO	HAO1	sing	0.97Å	1.00Å
NAO	HAO2	sing	0.97Å	1.00Å
CAE	CAF	doub	1.39Å	1.38Å	Aromatic
CAE	NAC	sing	1.33Å	1.41Å	Aromatic
CAF	CAD	sing	1.39Å	1.40Å	Aromatic
CAF	HAF	sing	1.08Å	1.08Å
NAC	OAN	sing	1.42Å	1.35Å
NAC	CAA	doub	1.32Å	1.40Å	Aromatic
CAA	NAM	sing	1.39Å	1.36Å
CAA	NAB	sing	1.32Å	1.37Å	Aromatic
NAM	HAM1	sing	0.97Å	1.00Å
NAM	HAM2	sing	0.97Å	1.00Å
NAB	CAD	doub	1.33Å	1.37Å	Aromatic
CAD	NAI	sing	1.39Å	1.40Å
NAI	CAG	sing	1.47Å	1.45Å
NAI	CAK	sing	1.47Å	1.47Å
CAG	CAH	sing	1.53Å	1.53Å
CAG	HAG1	sing	1.09Å	1.10Å
CAG	HAG2	sing	1.09Å	1.10Å
CAK	CAL	sing	1.53Å	1.53Å
CAK	HAK1	sing	1.09Å	1.10Å
CAK	HAK2	sing	1.09Å	1.10Å
CAL	CAJ	sing	1.53Å	1.53Å
CAL	HAL1	sing	1.09Å	1.10Å
CAL	HAL2	sing	1.09Å	1.10Å
CAJ	CAH	sing	1.53Å	1.54Å
CAJ	HAJ1	sing	1.09Å	1.10Å
CAJ	HAJ2	sing	1.09Å	1.10Å
CAH	HAH1	sing	1.09Å	1.10Å
CAH	HAH2	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAE	NAO	HAO1	109.5°	120.0°
CAE	NAO	HAO2	109.5°	120.0°
NAO	CAE	CAF	122.0°	120.5°
NAO	CAE	NAC	118.3°	120.4°
HAO1	NAO	HAO2	109.4°	120.0°
CAF	CAE	NAC	119.8°	119.1°
CAE	CAF	CAD	119.0°	118.5°
CAE	CAF	HAF	120.5°	120.8°
CAE	NAC	OAN	119.1°	119.6°
CAE	NAC	CAA	120.0°	120.8°
CAD	CAF	HAF	120.5°	120.7°
CAF	CAD	NAB	121.2°	119.1°
CAF	CAD	NAI	116.6°	120.5°
OAN	NAC	CAA	120.9°	119.6°
NAC	CAA	NAM	117.2°	119.2°
NAC	CAA	NAB	119.5°	121.7°
NAM	CAA	NAB	123.3°	119.1°
CAA	NAM	HAM1	125.5°	120.0°
CAA	NAM	HAM2	109.1°	119.9°
CAA	NAB	CAD	120.6°	120.8°
HAM1	NAM	HAM2	125.5°	120.0°
NAB	CAD	NAI	122.3°	120.4°
CAD	NAI	CAG	121.7°	106.7°
CAD	NAI	CAK	118.7°	106.7°
CAG	NAI	CAK	119.6°	107.4°
NAI	CAG	CAH	107.5°	109.8°
NAI	CAG	HAG1	110.6°	109.5°
NAI	CAG	HAG2	110.1°	109.5°
NAI	CAK	CAL	108.9°	109.8°
NAI	CAK	HAK1	109.8°	109.5°
NAI	CAK	HAK2	109.7°	109.4°
CAH	CAG	HAG1	110.5°	109.4°
CAH	CAG	HAG2	110.2°	109.4°
CAG	CAH	CAJ	110.0°	109.2°
CAG	CAH	HAH1	109.2°	109.5°
CAG	CAH	HAH2	109.3°	109.5°
HAG1	CAG	HAG2	108.0°	109.3°
CAL	CAK	HAK1	109.8°	109.4°
CAL	CAK	HAK2	109.7°	109.4°
CAK	CAL	CAJ	109.9°	109.2°
CAK	CAL	HAL1	109.2°	109.5°
CAK	CAL	HAL2	109.3°	109.5°
HAK1	CAK	HAK2	109.1°	109.4°
CAJ	CAL	HAL1	109.2°	109.5°
CAJ	CAL	HAL2	109.3°	109.5°
CAL	CAJ	CAH	110.7°	109.0°
CAL	CAJ	HAJ1	108.8°	109.6°
CAL	CAJ	HAJ2	109.1°	109.6°
HAL1	CAL	HAL2	109.8°	109.5°
CAH	CAJ	HAJ1	108.8°	109.5°
CAH	CAJ	HAJ2	109.1°	109.5°
CAJ	CAH	HAH1	109.2°	109.6°
CAJ	CAH	HAH2	109.3°	109.5°
HAJ1	CAJ	HAJ2	110.4°	109.6°
HAH1	CAH	HAH2	109.9°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAE	NAO	HAO1	HAO2	120.0°	179.7°
NAO	CAE	CAF	NAC	178.7°	179.7°
NAO	CAE	CAF	CAD	179.4°	180.0°
NAO	CAE	CAF	HAF	0.7°	0.0°
NAO	CAE	NAC	OAN	0.2°	0.3°
NAO	CAE	NAC	CAA	178.7°	179.7°
HAO1	NAO	CAE	CAF	162.6°	0.0°
HAO1	NAO	CAE	NAC	18.7°	179.7°
HAO2	NAO	CAE	CAF	42.7°	179.8°
HAO2	NAO	CAE	NAC	138.6°	0.6°
CAE	CAF	CAD	HAF	180.0°	180.0°
CAF	CAE	NAC	OAN	178.9°	180.0°
CAF	CAE	NAC	CAA	2.5°	0.6°
CAE	CAF	CAD	NAB	0.2°	0.0°
CAE	CAF	CAD	NAI	178.7°	180.0°
NAC	CAE	CAF	CAD	2.0°	0.3°
NAC	CAE	CAF	HAF	178.0°	179.7°
CAE	NAC	OAN	CAA	178.5°	179.4°
CAE	NAC	CAA	NAM	178.2°	179.7°
CAE	NAC	CAA	NAB	1.4°	0.6°
CAF	CAD	NAB	CAA	1.0°	0.0°
CAF	CAD	NAB	NAI	178.8°	179.9°
CAF	CAD	NAI	CAG	178.0°	180.0°
CAF	CAD	NAI	CAK	3.6°	65.5°
HAF	CAF	CAD	NAB	179.8°	180.0°
HAF	CAF	CAD	NAI	1.4°	0.0°
OAN	NAC	CAA	NAM	0.4°	0.3°
OAN	NAC	CAA	NAB	179.9°	180.0°
NAC	CAA	NAM	NAB	179.5°	179.7°
NAC	CAA	NAM	HAM1	179.8°	179.8°
NAC	CAA	NAM	HAM2	0.2°	0.3°
NAC	CAA	NAB	CAD	0.4°	0.2°
CAA	NAM	HAM1	HAM2	180.0°	179.9°
NAM	CAA	NAB	CAD	179.9°	180.0°
NAB	CAA	NAM	HAM1	0.3°	0.0°
NAB	CAA	NAM	HAM2	179.7°	180.0°
CAA	NAB	CAD	NAI	179.8°	180.0°
NAB	CAD	NAI	CAG	3.2°	0.0°
NAB	CAD	NAI	CAK	175.2°	114.6°
CAD	NAI	CAG	CAK	178.4°	114.0°
CAD	NAI	CAG	CAH	122.5°	179.7°
CAD	NAI	CAG	HAG1	1.7°	59.6°
CAD	NAI	CAG	HAG2	117.5°	60.2°
CAD	NAI	CAK	CAL	123.5°	179.7°
CAD	NAI	CAK	HAK1	116.3°	60.2°
CAD	NAI	CAK	HAK2	3.6°	59.7°
NAI	CAG	CAH	HAG1	120.8°	120.1°
NAI	CAG	CAH	HAG2	120.0°	120.1°
NAI	CAG	HAG1	HAG2	120.5°	119.9°
CAG	NAI	CAK	CAL	54.9°	65.6°
CAG	NAI	CAK	HAK1	65.3°	174.2°
CAG	NAI	CAK	HAK2	174.9°	54.4°
NAI	CAG	CAH	CAJ	54.8°	61.3°
NAI	CAG	CAH	HAH1	64.9°	178.7°
NAI	CAG	CAH	HAH2	174.9°	58.5°
CAK	NAI	CAG	CAH	55.9°	65.6°
CAK	NAI	CAG	HAG1	176.7°	54.4°
CAK	NAI	CAG	HAG2	64.1°	174.2°
NAI	CAK	CAL	HAK1	120.2°	120.2°
NAI	CAK	CAL	HAK2	120.0°	120.1°
NAI	CAK	HAK1	HAK2	120.2°	119.9°
NAI	CAK	CAL	CAJ	52.0°	61.3°
NAI	CAK	CAL	HAL1	171.8°	178.7°
NAI	CAK	CAL	HAL2	68.0°	58.6°
CAH	CAG	HAG1	HAG2	120.5°	119.8°
CAG	CAH	CAJ	CAL	59.3°	55.5°
CAG	CAH	CAJ	HAH1	119.8°	119.9°
CAG	CAH	CAJ	HAH2	120.0°	119.8°
CAG	CAH	CAJ	HAJ1	60.2°	64.3°
CAG	CAH	CAJ	HAJ2	179.3°	175.5°
CAG	CAH	HAH1	HAH2	119.9°	120.1°
HAG1	CAG	CAH	CAJ	175.6°	58.8°
HAG1	CAG	CAH	HAH1	55.9°	61.2°
HAG1	CAG	CAH	HAH2	64.3°	178.7°
HAG2	CAG	CAH	CAJ	65.1°	178.5°
HAG2	CAG	CAH	HAH1	175.1°	58.6°
HAG2	CAG	CAH	HAH2	54.9°	61.6°
CAL	CAK	HAK1	HAK2	120.1°	119.8°
CAK	CAL	CAJ	HAL1	119.8°	120.0°
CAK	CAL	CAJ	HAL2	120.0°	120.0°
CAK	CAL	HAL1	HAL2	119.9°	120.1°
CAK	CAL	CAJ	CAH	57.5°	55.6°
CAK	CAL	CAJ	HAJ1	62.0°	64.2°
CAK	CAL	CAJ	HAJ2	177.5°	175.4°
HAK1	CAK	CAL	CAJ	68.2°	178.5°
HAK1	CAK	CAL	HAL1	51.6°	58.5°
HAK1	CAK	CAL	HAL2	171.8°	61.6°
HAK2	CAK	CAL	CAJ	172.0°	58.7°
HAK2	CAK	CAL	HAL1	68.2°	61.3°
HAK2	CAK	CAL	HAL2	52.0°	178.6°
CAJ	CAL	HAL1	HAL2	119.9°	120.1°
CAL	CAJ	CAH	HAJ1	119.5°	119.8°
CAL	CAJ	CAH	HAJ2	120.0°	119.9°
CAL	CAJ	HAJ1	HAJ2	119.7°	120.3°
CAL	CAJ	CAH	HAH1	60.5°	175.5°
CAL	CAJ	CAH	HAH2	179.3°	64.3°
HAL1	CAL	CAJ	CAH	177.3°	175.5°
HAL1	CAL	CAJ	HAJ1	57.8°	55.7°
HAL1	CAL	CAJ	HAJ2	62.7°	64.6°
HAL2	CAL	CAJ	CAH	62.5°	64.4°
HAL2	CAL	CAJ	HAJ1	178.0°	175.8°
HAL2	CAL	CAJ	HAJ2	57.5°	55.5°
CAH	CAJ	HAJ1	HAJ2	119.7°	120.2°
CAJ	CAH	HAH1	HAH2	119.8°	120.2°
HAJ1	CAJ	CAH	HAH1	180.0°	55.6°
HAJ1	CAJ	CAH	HAH2	59.9°	175.9°
HAJ2	CAJ	CAH	HAH1	59.5°	64.6°
HAJ2	CAJ	CAH	HAH2	60.6°	55.6°

Definition date:	2005-11-11
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB