NMQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BE	F1	sing	1.39Å	1.53Å
BE	F2	sing	1.39Å	1.52Å
BE	F3	sing	1.39Å	1.50Å
BE	OB3	sing	1.44Å	1.59Å
PB	OB1	doub	1.48Å	1.51Å
PB	OB2	sing	1.61Å	1.53Å
PB	OB3	sing	1.61Å	1.59Å
PB	OA3	sing	1.61Å	1.60Å
OB2	HOB2	sing	0.97Å	0.95Å
OA3	PA	sing	1.61Å	1.60Å
PA	OA1	sing	1.61Å	1.53Å
PA	OA2	doub	1.48Å	1.46Å
PA	OE2	sing	1.61Å	1.59Å
OA1	HOA2	sing	0.97Å	0.95Å
OE2	CA1	sing	1.43Å	1.45Å
NA3	CA2	sing	1.47Å	1.42Å
NA3	C1	sing	1.38Å	1.33Å
NA3	CA3	sing	1.47Å	1.40Å
CA2	CA1	sing	1.53Å	1.51Å
CA2	HA21	sing	1.09Å	1.11Å
CA2	HA22	sing	1.09Å	1.12Å
CA1	HA11	sing	1.09Å	1.11Å
CA1	HA12	sing	1.09Å	1.11Å
C1	C6	doub	1.39Å	1.42Å	Aromatic
C1	C2	sing	1.41Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5	C4	doub	1.39Å	1.43Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C4	C3	sing	1.36Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C3	C2	doub	1.41Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C2	N2	sing	1.34Å	1.46Å
N2	O2A	sing	1.22Å	1.21Å
N2	O2B	doub	1.22Å	1.20Å
CA3	HA31	sing	1.09Å	1.12Å
CA3	HA32	sing	1.09Å	1.12Å
CA3	HA33	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	BE	F2	111.1°	109.5°
F1	BE	F3	112.9°	109.5°
F1	BE	OB3	108.3°	109.5°
F2	BE	F3	108.2°	109.5°
F2	BE	OB3	110.8°	109.5°
F3	BE	OB3	105.4°	109.4°
BE	OB3	PB	126.4°	106.8°
OB1	PB	OB2	112.8°	109.6°
OB1	PB	OB3	108.2°	109.5°
OB1	PB	OA3	109.8°	109.5°
OB2	PB	OB3	108.8°	109.4°
OB2	PB	OA3	109.2°	109.5°
PB	OB2	HOB2	112.8°	106.9°
OB3	PB	OA3	108.0°	109.4°
PB	OA3	PA	132.5°	106.8°
OA3	PA	OA1	113.0°	109.5°
OA3	PA	OA2	109.5°	109.4°
OA3	PA	OE2	104.9°	109.5°
OA1	PA	OA2	109.3°	109.4°
OA1	PA	OE2	109.8°	109.5°
PA	OA1	HOA2	113.0°	106.7°
OA2	PA	OE2	110.3°	109.4°
PA	OE2	CA1	114.9°	106.8°
OE2	CA1	CA2	104.8°	109.5°
OE2	CA1	HA11	114.0°	109.4°
OE2	CA1	HA12	114.0°	109.5°
CA2	NA3	C1	107.5°	106.8°
CA2	NA3	CA3	112.9°	106.7°
NA3	CA2	CA1	106.6°	109.4°
NA3	CA2	HA21	113.3°	109.4°
NA3	CA2	HA22	113.3°	109.4°
C1	NA3	CA3	107.6°	106.7°
NA3	C1	C6	114.7°	120.3°
NA3	C1	C2	124.1°	120.3°
NA3	CA3	HA31	112.9°	109.5°
NA3	CA3	HA32	111.0°	109.5°
NA3	CA3	HA33	111.0°	109.5°
CA1	CA2	HA21	113.3°	109.5°
CA1	CA2	HA22	113.3°	109.5°
CA2	CA1	HA11	114.0°	109.5°
CA2	CA1	HA12	114.0°	109.5°
HA21	CA2	HA22	97.2°	109.5°
HA11	CA1	HA12	96.5°	109.5°
C6	C1	C2	121.0°	119.4°
C1	C6	C5	117.4°	120.0°
C1	C6	H6	122.8°	120.1°
C1	C2	C3	121.2°	119.3°
C1	C2	N2	121.1°	120.3°
C5	C6	H6	119.8°	119.9°
C6	C5	C4	122.1°	120.7°
C6	C5	H5	116.7°	119.8°
C4	C5	H5	121.1°	119.6°
C5	C4	C3	120.0°	120.6°
C5	C4	H4	121.8°	119.7°
C3	C4	H4	118.2°	119.7°
C4	C3	C2	118.1°	120.0°
C4	C3	H3	119.6°	120.0°
C2	C3	H3	122.3°	120.0°
C3	C2	N2	117.7°	120.3°
C2	N2	O2A	117.9°	120.0°
C2	N2	O2B	121.5°	120.0°
O2A	N2	O2B	120.3°	120.0°
HA31	CA3	HA32	110.9°	109.5°
HA31	CA3	HA33	110.9°	109.4°
HA32	CA3	HA33	99.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	BE	F2	F3	124.5°	120.0°
F1	BE	F2	OB3	120.4°	120.0°
F1	BE	F3	OB3	118.0°	120.0°
F1	BE	OB3	PB	88.6°	180.0°
F2	BE	F3	OB3	118.6°	120.0°
F2	BE	OB3	PB	33.5°	60.0°
F3	BE	OB3	PB	150.3°	60.0°
BE	OB3	PB	OB1	101.0°	60.0°
BE	OB3	PB	OB2	21.8°	60.0°
BE	OB3	PB	OA3	140.2°	180.0°
OB1	PB	OB2	OB3	120.1°	120.0°
OB1	PB	OB2	OA3	122.3°	120.0°
OB1	PB	OB3	OA3	118.8°	120.0°
OB1	PB	OB2	HOB2	180.0°	180.0°
OB1	PB	OA3	PA	112.1°	60.0°
OB2	PB	OB3	OA3	118.4°	119.9°
OB2	PB	OA3	PA	12.0°	60.1°
OB3	PB	OB2	HOB2	60.0°	60.0°
OB3	PB	OA3	PA	130.2°	180.0°
OA3	PB	OB2	HOB2	57.7°	59.9°
PB	OA3	PA	OA1	50.5°	59.9°
PB	OA3	PA	OA2	71.6°	60.0°
PB	OA3	PA	OE2	170.1°	180.0°
OA3	PA	OA1	OA2	122.2°	120.0°
OA3	PA	OA1	OE2	116.7°	120.1°
OA3	PA	OA2	OE2	115.0°	120.0°
OA3	PA	OA1	HOA2	180.0°	60.0°
OA3	PA	OE2	CA1	89.6°	180.0°
OA1	PA	OA2	OE2	120.8°	120.0°
OA1	PA	OE2	CA1	148.7°	59.9°
OA2	PA	OA1	HOA2	57.8°	180.0°
OA2	PA	OE2	CA1	28.3°	60.0°
OE2	PA	OA1	HOA2	63.3°	60.1°
PA	OE2	CA1	CA2	135.9°	180.0°
PA	OE2	CA1	HA11	10.6°	60.0°
PA	OE2	CA1	HA12	98.8°	60.0°
OE2	CA1	CA2	NA3	61.4°	65.7°
OE2	CA1	CA2	HA11	125.3°	120.0°
OE2	CA1	CA2	HA12	125.3°	120.0°
OE2	CA1	CA2	HA21	173.3°	54.3°
OE2	CA1	CA2	HA22	63.8°	174.4°
OE2	CA1	HA11	HA12	119.8°	120.0°
CA2	NA3	C1	CA3	121.8°	113.8°
NA3	CA2	CA1	HA21	125.3°	120.0°
NA3	CA2	CA1	HA22	125.3°	119.9°
NA3	CA2	HA21	HA22	119.2°	119.9°
NA3	CA2	CA1	HA11	173.3°	174.3°
NA3	CA2	CA1	HA12	63.8°	54.3°
CA2	NA3	C1	C6	116.5°	60.0°
CA2	NA3	C1	C2	69.0°	120.2°
CA2	NA3	CA3	HA31	180.0°	173.7°
CA2	NA3	CA3	HA32	54.8°	53.7°
CA2	NA3	CA3	HA33	54.7°	66.3°
C1	NA3	CA2	CA1	155.5°	81.8°
C1	NA3	CA2	HA21	30.3°	158.1°
C1	NA3	CA2	HA22	79.2°	38.2°
NA3	C1	C6	C2	174.7°	179.8°
NA3	C1	C6	C5	178.7°	180.0°
NA3	C1	C6	H6	1.3°	0.0°
NA3	C1	C2	C3	176.7°	179.8°
NA3	C1	C2	N2	1.4°	0.2°
C1	NA3	CA3	HA31	61.5°	59.8°
C1	NA3	CA3	HA32	173.2°	60.1°
C1	NA3	CA3	HA33	63.7°	179.8°
CA3	NA3	CA2	CA1	86.0°	164.3°
CA3	NA3	CA2	HA21	148.8°	44.3°
CA3	NA3	CA2	HA22	39.3°	75.7°
CA3	NA3	C1	C6	5.3°	53.8°
CA3	NA3	C1	C2	169.2°	125.9°
NA3	CA3	HA31	HA32	125.3°	120.0°
NA3	CA3	HA31	HA33	125.3°	120.0°
NA3	CA3	HA32	HA33	116.9°	120.1°
CA1	CA2	HA21	HA22	119.2°	120.1°
CA2	CA1	HA11	HA12	119.9°	120.0°
HA21	CA2	CA1	HA11	48.0°	65.7°
HA21	CA2	CA1	HA12	61.4°	174.3°
HA22	CA2	CA1	HA11	61.4°	54.4°
HA22	CA2	CA1	HA12	170.9°	65.6°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C4	1.7°	0.0°
C1	C6	C5	H5	178.4°	180.0°
C6	C1	C2	C3	2.6°	0.5°
C6	C1	C2	N2	175.6°	180.0°
C2	C1	C6	C5	4.1°	0.3°
C2	C1	C6	H6	175.9°	179.8°
C1	C2	C3	C4	1.5°	0.4°
C1	C2	C3	N2	178.2°	179.5°
C1	C2	C3	H3	178.5°	179.7°
C1	C2	N2	O2A	179.7°	179.5°
C1	C2	N2	O2B	5.3°	0.5°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	2.3°	0.0°
C6	C5	C4	H4	177.7°	180.0°
H6	C6	C5	C4	178.3°	180.0°
H6	C6	C5	H5	1.6°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	3.8°	0.2°
C5	C4	C3	H3	176.1°	180.0°
H5	C5	C4	C3	177.6°	180.0°
H5	C5	C4	H4	2.3°	0.0°
C4	C3	C2	H3	180.0°	179.8°
C4	C3	C2	N2	179.7°	180.0°
H4	C4	C3	C2	176.2°	179.8°
H4	C4	C3	H3	3.9°	0.1°
C3	C2	N2	O2A	2.1°	0.0°
C3	C2	N2	O2B	172.9°	180.0°
H3	C3	C2	N2	0.3°	0.2°
C2	N2	O2A	O2B	175.0°	180.0°
HA31	CA3	HA32	HA33	116.8°	120.0°

Definition date:	1999-09-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1D1C