H0V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAF	CAD	sing	1.38Å	1.40Å	Aromatic
CAF	CAN	doub	1.38Å	1.38Å	Aromatic
CAD	CAC	doub	1.38Å	1.40Å	Aromatic
CAC	CAE	sing	1.38Å	1.40Å	Aromatic
CAE	CAG	doub	1.38Å	1.41Å	Aromatic
CAG	CAN	sing	1.38Å	1.38Å	Aromatic
CAN	CAI	sing	1.51Å	1.47Å
CAI	CAJ	sing	1.53Å	1.50Å
CAJ	CAQ	sing	1.51Å	1.48Å
CAQ	C5	sing	1.46Å	1.36Å	Aromatic
CAQ	CAH	doub	1.34Å	1.42Å	Aromatic
C5	C6	sing	1.40Å	1.40Å	Aromatic
C5	C4	doub	1.41Å	1.39Å	Aromatic
C6	NAB	sing	1.38Å	1.41Å
C6	N1	doub	1.33Å	1.31Å	Aromatic
N1	C2	sing	1.33Å	1.36Å	Aromatic
C2	NAA	sing	1.38Å	1.37Å
C2	N3	doub	1.32Å	1.33Å	Aromatic
N3	C4	sing	1.33Å	1.33Å	Aromatic
C4	NAM	sing	1.37Å	1.36Å	Aromatic
NAM	CAH	sing	1.37Å	1.32Å	Aromatic
CAF	HAF	sing	1.08Å	1.08Å
CAD	HAD	sing	1.08Å	1.08Å
CAC	HAC	sing	1.08Å	1.08Å
CAE	HAE	sing	1.08Å	1.08Å
CAG	HAG	sing	1.08Å	1.08Å
CAI	HAI1	sing	1.09Å	1.10Å
CAI	HAI2	sing	1.09Å	1.10Å
CAJ	HAJ1	sing	1.09Å	1.10Å
CAJ	HAJ2	sing	1.09Å	1.10Å
CAH	HAH	sing	1.08Å	1.08Å
NAB	HAB1	sing	0.97Å	1.00Å
NAB	HAB2	sing	0.97Å	1.00Å
NAA	HAA1	sing	0.97Å	1.00Å
NAA	HAA2	sing	0.97Å	1.00Å
NAM	HAM	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAD	CAF	CAN	119.5°	120.0°
CAF	CAD	CAC	120.2°	120.0°
CAD	CAF	HAF	120.2°	120.0°
CAF	CAD	HAD	119.9°	120.0°
CAF	CAN	CAG	120.8°	120.0°
CAF	CAN	CAI	120.9°	120.0°
CAN	CAF	HAF	120.2°	120.0°
CAD	CAC	CAE	119.9°	119.9°
CAC	CAD	HAD	119.9°	120.0°
CAD	CAC	HAC	120.0°	120.0°
CAC	CAE	CAG	119.3°	120.1°
CAE	CAC	HAC	120.0°	120.1°
CAC	CAE	HAE	120.4°	120.0°
CAE	CAG	CAN	120.3°	120.0°
CAG	CAE	HAE	120.4°	120.0°
CAE	CAG	HAG	119.8°	120.0°
CAG	CAN	CAI	118.3°	120.0°
CAN	CAG	HAG	119.8°	120.0°
CAN	CAI	CAJ	106.4°	109.5°
CAN	CAI	HAI1	110.2°	109.5°
CAN	CAI	HAI2	110.2°	109.4°
CAI	CAJ	CAQ	112.0°	109.4°
CAJ	CAI	HAI1	110.2°	109.5°
CAJ	CAI	HAI2	110.2°	109.5°
CAI	CAJ	HAJ1	108.9°	109.5°
CAI	CAJ	HAJ2	108.8°	109.5°
CAJ	CAQ	C5	123.5°	126.6°
CAJ	CAQ	CAH	127.7°	126.6°
CAQ	CAJ	HAJ1	108.8°	109.5°
CAQ	CAJ	HAJ2	108.8°	109.4°
C5	CAQ	CAH	108.8°	106.8°
CAQ	C5	C6	137.8°	135.0°
CAQ	C5	C4	103.5°	106.2°
CAQ	CAH	NAM	108.9°	109.8°
CAQ	CAH	HAH	125.5°	125.1°
C6	C5	C4	118.6°	118.8°
C5	C6	NAB	125.3°	120.8°
C5	C6	N1	119.3°	118.4°
C5	C4	N3	120.3°	118.7°
C5	C4	NAM	112.4°	107.1°
NAB	C6	N1	115.4°	120.8°
C6	NAB	HAB1	109.5°	120.0°
C6	NAB	HAB2	109.5°	120.0°
C6	N1	C2	120.2°	121.0°
N1	C2	NAA	119.8°	118.7°
N1	C2	N3	122.2°	122.5°
NAA	C2	N3	118.0°	118.7°
C2	NAA	HAA1	109.5°	120.0°
C2	NAA	HAA2	109.5°	120.0°
C2	N3	C4	119.4°	120.6°
N3	C4	NAM	127.3°	134.2°
C4	NAM	CAH	106.3°	110.0°
C4	NAM	HAM	126.9°	125.0°
NAM	CAH	HAH	125.5°	125.1°
CAH	NAM	HAM	126.8°	125.0°
HAI1	CAI	HAI2	109.5°	109.5°
HAJ1	CAJ	HAJ2	109.5°	109.5°
HAB1	NAB	HAB2	109.4°	120.0°
HAA1	NAA	HAA2	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAD	CAF	CAN	HAF	180.0°	179.7°
CAF	CAD	CAC	HAD	180.0°	179.9°
CAF	CAD	CAC	CAE	1.4°	0.0°
CAD	CAF	CAN	CAG	0.0°	0.0°
CAD	CAF	CAN	CAI	178.4°	180.0°
CAF	CAD	CAC	HAC	178.6°	180.0°
CAN	CAF	CAD	CAC	1.0°	0.0°
CAF	CAN	CAG	CAE	0.7°	0.1°
CAF	CAN	CAG	CAI	178.4°	180.0°
CAF	CAN	CAI	CAJ	113.7°	89.9°
CAN	CAF	CAD	HAD	179.0°	179.9°
CAF	CAN	CAG	HAG	179.2°	180.0°
CAF	CAN	CAI	HAI1	5.8°	150.0°
CAF	CAN	CAI	HAI2	126.8°	30.0°
CAD	CAC	CAE	HAC	180.0°	180.0°
CAD	CAC	CAE	CAG	0.7°	0.1°
CAC	CAD	CAF	HAF	179.0°	179.7°
CAD	CAC	CAE	HAE	179.3°	179.9°
CAC	CAE	CAG	HAE	180.0°	180.0°
CAC	CAE	CAG	CAN	0.4°	0.1°
CAE	CAC	CAD	HAD	178.6°	180.0°
CAC	CAE	CAG	HAG	179.6°	180.0°
CAE	CAG	CAN	HAG	180.0°	179.9°
CAE	CAG	CAN	CAI	179.2°	180.0°
CAG	CAE	CAC	HAC	179.3°	180.0°
CAG	CAN	CAI	CAJ	64.7°	90.1°
CAG	CAN	CAF	HAF	180.0°	179.6°
CAN	CAG	CAE	HAE	179.6°	179.9°
CAG	CAN	CAI	HAI1	175.8°	29.9°
CAG	CAN	CAI	HAI2	54.8°	149.9°
CAN	CAI	CAJ	HAI1	119.5°	120.0°
CAN	CAI	CAJ	HAI2	119.5°	119.9°
CAN	CAI	CAJ	CAQ	159.1°	180.0°
CAI	CAN	CAF	HAF	1.6°	0.3°
CAI	CAN	CAG	HAG	0.8°	0.1°
CAN	CAI	HAI1	HAI2	121.4°	120.0°
CAN	CAI	CAJ	HAJ1	80.5°	60.0°
CAN	CAI	CAJ	HAJ2	38.7°	60.1°
CAI	CAJ	CAQ	HAJ1	120.4°	120.0°
CAI	CAJ	CAQ	HAJ2	120.4°	120.0°
CAI	CAJ	CAQ	C5	175.9°	85.1°
CAI	CAJ	CAQ	CAH	3.2°	95.3°
CAJ	CAI	HAI1	HAI2	121.4°	120.1°
CAI	CAJ	HAJ1	HAJ2	118.9°	120.1°
CAJ	CAQ	C5	CAH	179.3°	179.7°
CAJ	CAQ	C5	C6	1.0°	0.0°
CAJ	CAQ	C5	C4	179.8°	180.0°
CAJ	CAQ	CAH	NAM	179.7°	179.9°
CAQ	CAJ	CAI	HAI1	39.6°	60.0°
CAQ	CAJ	CAI	HAI2	81.4°	60.1°
CAQ	CAJ	HAJ1	HAJ2	118.8°	120.0°
CAJ	CAQ	CAH	HAH	0.3°	0.0°
CAQ	C5	C6	C4	179.1°	180.0°
CAQ	C5	C6	NAB	1.4°	0.0°
CAQ	C5	C6	N1	179.6°	180.0°
CAQ	C5	C4	N3	179.3°	179.9°
CAQ	C5	C4	NAM	0.4°	0.0°
C5	CAQ	CAH	NAM	1.1°	0.4°
C5	CAQ	CAJ	HAJ1	63.6°	35.0°
C5	CAQ	CAJ	HAJ2	55.6°	155.0°
C5	CAQ	CAH	HAH	179.0°	179.7°
CAH	CAQ	C5	C6	178.3°	179.7°
CAH	CAQ	C5	C4	0.9°	0.3°
CAQ	CAH	NAM	C4	0.7°	0.4°
CAQ	CAH	NAM	HAH	180.0°	179.9°
CAH	CAQ	CAJ	HAJ1	117.2°	144.6°
CAH	CAQ	CAJ	HAJ2	123.6°	24.6°
CAQ	CAH	NAM	HAM	179.3°	179.8°
C5	C6	NAB	N1	179.0°	179.9°
C5	C6	N1	C2	1.3°	0.1°
C6	C5	C4	N3	0.0°	0.1°
C6	C5	C4	NAM	178.9°	180.0°
C5	C6	NAB	HAB1	179.0°	0.0°
C5	C6	NAB	HAB2	59.0°	180.0°
C4	C5	C6	NAB	179.5°	180.0°
C4	C5	C6	N1	0.5°	0.0°
C5	C4	N3	C2	0.3°	0.1°
C5	C4	N3	NAM	178.7°	179.9°
C5	C4	NAM	CAH	0.2°	0.2°
C5	C4	NAM	HAM	179.8°	180.0°
NAB	C6	N1	C2	179.6°	180.0°
C6	NAB	HAB1	HAB2	120.0°	180.0°
C6	N1	C2	NAA	179.9°	179.9°
C6	N1	C2	N3	1.7°	0.1°
N1	C6	NAB	HAB1	0.0°	179.9°
N1	C6	NAB	HAB2	120.0°	0.1°
N1	C2	NAA	N3	178.2°	179.9°
N1	C2	N3	C4	1.2°	0.1°
N1	C2	NAA	HAA1	0.0°	0.0°
N1	C2	NAA	HAA2	120.0°	180.0°
NAA	C2	N3	C4	179.4°	179.9°
C2	NAA	HAA1	HAA2	120.0°	179.9°
C2	N3	C4	NAM	178.4°	180.0°
N3	C2	NAA	HAA1	178.2°	179.9°
N3	C2	NAA	HAA2	61.8°	0.0°
N3	C4	NAM	CAH	178.6°	179.7°
N3	C4	NAM	HAM	1.4°	0.1°
C4	NAM	CAH	HAM	180.0°	179.8°
C4	NAM	CAH	HAH	179.3°	179.7°
HAF	CAF	CAD	HAD	1.0°	0.3°
HAD	CAD	CAC	HAC	1.4°	0.1°
HAC	CAC	CAE	HAE	0.7°	0.0°
HAE	CAE	CAG	HAG	0.4°	0.0°
HAI1	CAI	CAJ	HAJ1	160.0°	180.0°
HAI1	CAI	CAJ	HAJ2	80.8°	59.9°
HAI2	CAI	CAJ	HAJ1	39.0°	59.9°
HAI2	CAI	CAJ	HAJ2	158.2°	180.0°
HAH	CAH	NAM	HAM	0.7°	0.1°

Release date:	2015-01-21
Definition date:	2014-01-15
Last modified:	2015-01-16
Release status:	REL
Processing site:	EBI
Derived from:	4CM7