PNQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BE	F1	sing	0.00Å	1.53Å
BE	F2	sing	0.00Å	1.53Å
BE	F3	sing	0.00Å	1.54Å
BE	OB3	sing	0.00Å	1.65Å
PB	OB1	doub	0.00Å	1.47Å
PB	OB2	sing	0.00Å	1.49Å
PB	OB3	sing	0.00Å	1.61Å
PB	OA3	sing	0.00Å	1.60Å
OB2	HOB2	sing	0.00Å	0.95Å
OA3	PA	sing	0.00Å	1.60Å
PA	OA1	sing	0.00Å	1.53Å
PA	OA2	doub	0.00Å	1.46Å
PA	OE2	sing	0.00Å	1.61Å
OA1	HOA2	sing	0.00Å	0.95Å
OE2	CA1	sing	0.00Å	1.41Å
NA3	CA2	sing	0.00Å	1.34Å
NA3	C1	sing	0.00Å	1.46Å
NA3	HNA1	sing	0.00Å	1.00Å
CA2	CA1	sing	0.00Å	1.53Å
CA2	HA21	sing	0.00Å	1.10Å
CA2	HA22	sing	0.00Å	1.10Å
CA1	HA11	sing	0.00Å	1.10Å
CA1	HA12	sing	0.00Å	1.10Å
C1	C6	doub	0.00Å	1.42Å	Aromatic
C1	C2	sing	0.00Å	1.40Å	Aromatic
C6	C5	sing	0.00Å	1.40Å	Aromatic
C6	H6	sing	0.00Å	1.08Å
C5	C4	doub	0.00Å	1.41Å	Aromatic
C5	H5	sing	0.00Å	1.08Å
C4	C3	sing	0.00Å	1.40Å	Aromatic
C4	N4	sing	0.00Å	1.49Å
C3	C2	doub	0.00Å	1.38Å	Aromatic
C3	H3	sing	0.00Å	1.08Å
C2	H2	sing	0.00Å	1.08Å
N4	O4A	doub	0.00Å	1.21Å
N4	O4B	sing	0.00Å	1.18Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	BE	F2	110.1°	90.0°
F1	BE	F3	110.3°	90.0°
F1	BE	OB3	112.5°	90.0°
F2	BE	F3	114.6°	90.0°
F2	BE	OB3	103.5°	90.0°
F3	BE	OB3	105.7°	90.0°
BE	OB3	PB	130.3°	90.0°
OB1	PB	OB2	112.9°	90.0°
OB1	PB	OB3	113.1°	90.0°
OB1	PB	OA3	106.6°	90.0°
OB2	PB	OB3	109.9°	90.0°
OB2	PB	OA3	109.7°	90.0°
PB	OB2	HOB2	109.5°	90.0°
OB3	PB	OA3	104.1°	90.0°
PB	OA3	PA	129.4°	90.0°
OA3	PA	OA1	110.1°	90.0°
OA3	PA	OA2	109.4°	90.0°
OA3	PA	OE2	108.4°	90.0°
OA1	PA	OA2	111.3°	90.0°
OA1	PA	OE2	106.1°	90.0°
PA	OA1	HOA2	109.5°	90.0°
OA2	PA	OE2	111.4°	90.0°
PA	OE2	CA1	110.9°	90.0°
OE2	CA1	CA2	105.2°	90.0°
OE2	CA1	HA11	110.9°	90.0°
OE2	CA1	HA12	111.9°	90.0°
CA2	NA3	C1	119.9°	90.0°
CA2	NA3	HNA1	106.1°	90.0°
NA3	CA2	CA1	107.5°	90.0°
NA3	CA2	HA21	110.2°	90.0°
NA3	CA2	HA22	110.6°	90.0°
C1	NA3	HNA1	106.1°	90.0°
NA3	C1	C6	119.8°	90.0°
NA3	C1	C2	118.5°	90.0°
CA1	CA2	HA21	110.1°	90.0°
CA1	CA2	HA22	110.5°	90.0°
CA2	CA1	HA11	110.9°	90.0°
CA2	CA1	HA12	111.9°	90.0°
HA21	CA2	HA22	108.0°	90.0°
HA11	CA1	HA12	106.2°	90.0°
C6	C1	C2	121.2°	90.0°
C1	C6	C5	120.2°	90.0°
C1	C6	H6	119.9°	90.0°
C1	C2	C3	117.9°	90.0°
C1	C2	H2	121.0°	90.0°
C5	C6	H6	119.9°	90.0°
C6	C5	C4	117.8°	90.0°
C6	C5	H5	121.1°	90.0°
C4	C5	H5	121.1°	90.0°
C5	C4	C3	121.1°	90.0°
C5	C4	N4	121.0°	90.0°
C3	C4	N4	117.7°	90.0°
C4	C3	C2	121.6°	90.0°
C4	C3	H3	119.2°	90.0°
C4	N4	O4A	121.5°	90.0°
C4	N4	O4B	120.9°	90.0°
C2	C3	H3	119.2°	90.0°
C3	C2	H2	121.0°	90.0°
O4A	N4	O4B	117.3°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	BE	F2	F3	125.0°	90.0°
F1	BE	F2	OB3	120.4°	90.0°
F1	BE	F3	OB3	121.8°	90.0°
F1	BE	OB3	PB	79.9°	90.0°
F2	BE	F3	OB3	113.3°	90.0°
F2	BE	OB3	PB	161.2°	90.0°
F3	BE	OB3	PB	40.4°	90.0°
BE	OB3	PB	OB1	93.1°	90.0°
BE	OB3	PB	OB2	34.0°	90.0°
BE	OB3	PB	OA3	151.5°	90.0°
OB1	PB	OB2	OB3	127.3°	90.0°
OB1	PB	OB2	OA3	118.8°	90.0°
OB1	PB	OB3	OA3	115.4°	90.0°
OB1	PB	OB2	HOB2	145.2°	90.0°
OB1	PB	OA3	PA	128.6°	90.0°
OB2	PB	OB3	OA3	117.5°	90.0°
OB2	PB	OA3	PA	6.0°	90.0°
OB3	PB	OB2	HOB2	17.9°	90.0°
OB3	PB	OA3	PA	111.6°	90.0°
OA3	PB	OB2	HOB2	96.0°	90.0°
PB	OA3	PA	OA1	58.5°	90.0°
PB	OA3	PA	OA2	64.1°	90.0°
PB	OA3	PA	OE2	174.2°	90.0°
OA3	PA	OA1	OA2	121.5°	90.0°
OA3	PA	OA1	OE2	117.1°	90.0°
OA3	PA	OA2	OE2	119.9°	90.0°
OA3	PA	OA1	HOA2	36.3°	90.0°
OA3	PA	OE2	CA1	45.9°	90.0°
OA1	PA	OA2	OE2	118.2°	90.0°
OA1	PA	OE2	CA1	164.1°	90.0°
OA2	PA	OA1	HOA2	85.2°	90.0°
OA2	PA	OE2	CA1	74.6°	90.0°
OE2	PA	OA1	HOA2	153.4°	90.0°
PA	OE2	CA1	CA2	140.7°	90.0°
PA	OE2	CA1	HA11	20.7°	90.0°
PA	OE2	CA1	HA12	97.6°	90.0°
OE2	CA1	CA2	NA3	53.1°	90.0°
OE2	CA1	CA2	HA11	120.0°	90.0°
OE2	CA1	CA2	HA12	121.6°	90.0°
OE2	CA1	CA2	HA21	173.1°	90.0°
OE2	CA1	CA2	HA22	67.7°	90.0°
OE2	CA1	HA11	HA12	121.7°	90.0°
CA2	NA3	C1	HNA1	120.0°	90.0°
NA3	CA2	CA1	HA21	120.0°	90.0°
NA3	CA2	CA1	HA22	120.8°	90.0°
NA3	CA2	HA21	HA22	120.8°	90.0°
NA3	CA2	CA1	HA11	173.0°	90.0°
NA3	CA2	CA1	HA12	68.6°	90.0°
CA2	NA3	C1	C6	7.8°	90.0°
CA2	NA3	C1	C2	179.6°	90.0°
C1	NA3	CA2	CA1	166.8°	90.0°
C1	NA3	CA2	HA21	46.8°	90.0°
C1	NA3	CA2	HA22	72.5°	90.0°
NA3	C1	C6	C2	171.6°	90.0°
NA3	C1	C6	C5	174.8°	90.0°
NA3	C1	C6	H6	5.1°	90.0°
NA3	C1	C2	C3	177.7°	90.0°
NA3	C1	C2	H2	2.3°	90.0°
HNA1	NA3	CA2	CA1	46.7°	90.0°
HNA1	NA3	CA2	HA21	73.3°	90.0°
HNA1	NA3	CA2	HA22	167.5°	90.0°
HNA1	NA3	C1	C6	127.8°	90.0°
HNA1	NA3	C1	C2	60.4°	90.0°
CA1	CA2	HA21	HA22	120.8°	90.0°
CA2	CA1	HA11	HA12	121.8°	90.0°
HA21	CA2	CA1	HA11	66.9°	90.0°
HA21	CA2	CA1	HA12	51.5°	90.0°
HA22	CA2	CA1	HA11	52.3°	90.0°
HA22	CA2	CA1	HA12	170.7°	90.0°
C1	C6	C5	H6	180.0°	90.0°
C1	C6	C5	C4	0.3°	90.0°
C1	C6	C5	H5	179.7°	90.0°
C6	C1	C2	C3	6.0°	90.0°
C6	C1	C2	H2	174.0°	90.0°
C2	C1	C6	C5	3.3°	90.0°
C2	C1	C6	H6	176.7°	90.0°
C1	C2	C3	C4	5.3°	90.0°
C1	C2	C3	H2	180.0°	90.0°
C1	C2	C3	H3	174.7°	90.0°
C6	C5	C4	H5	180.0°	90.0°
C6	C5	C4	C3	0.9°	90.0°
C6	C5	C4	N4	176.4°	90.0°
H6	C6	C5	C4	179.8°	90.0°
H6	C6	C5	H5	0.3°	90.0°
C5	C4	C3	N4	175.6°	90.0°
C5	C4	C3	C2	1.9°	90.0°
C5	C4	C3	H3	178.1°	90.0°
C5	C4	N4	O4A	178.6°	90.0°
C5	C4	N4	O4B	5.3°	90.0°
H5	C5	C4	C3	179.1°	90.0°
H5	C5	C4	N4	3.6°	90.0°
C4	C3	C2	H3	180.0°	90.0°
C4	C3	C2	H2	174.7°	90.0°
C3	C4	N4	O4A	5.8°	90.0°
C3	C4	N4	O4B	179.1°	90.0°
N4	C4	C3	C2	173.7°	90.0°
N4	C4	C3	H3	6.3°	90.0°
C4	N4	O4A	O4B	173.5°	90.0°
H3	C3	C2	H2	5.3°	90.0°

Definition date:	1999-09-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1D0Z