DAE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BE	F1	sing	1.55Å	1.53Å
BE	F2	sing	1.55Å	1.51Å
BE	F3	sing	1.55Å	1.52Å
BE	OB3	sing	1.63Å	1.61Å
PB	OB1	doub	1.52Å	1.49Å
PB	OB2	sing	1.52Å	1.52Å
PB	OB3	sing	1.52Å	1.61Å
PB	OA3	sing	1.62Å	1.59Å
OB2	HOB2	sing	3.33Å	0.95Å
OA3	PA	sing	1.60Å	1.60Å
PA	OA1	sing	1.48Å	1.53Å
PA	OA2	doub	1.49Å	1.49Å
PA	OE2	sing	1.59Å	1.62Å
OA1	HOA2	sing	4.65Å	0.95Å
OE2	CA1	sing	1.42Å	1.43Å
NA3	CA2	sing	1.46Å	1.47Å
NA3	C1	sing	1.36Å	1.45Å
NA3	HNA1	sing	0.88Å	1.02Å
CA2	CA1	sing	1.51Å	1.52Å
CA2	HA21	sing	0.98Å	1.12Å
CA2	HA22	sing	0.98Å	1.11Å
CA1	HA11	sing	0.98Å	1.12Å
CA1	HA12	sing	0.98Å	1.11Å
C1	C6	doub	1.43Å	1.40Å	Aromatic
C1	C2	sing	1.44Å	1.41Å	Aromatic
C6	C5	sing	1.38Å	1.40Å	Aromatic
C6	H6	sing	0.94Å	1.10Å
C5	C4	doub	1.39Å	1.40Å	Aromatic
C5	H5	sing	0.94Å	1.10Å
C4	C3	sing	1.37Å	1.39Å	Aromatic
C4	N4	sing	1.48Å	1.49Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C3	H3	sing	0.93Å	1.10Å
C2	N2	sing	1.46Å	1.50Å
N4	O4A	doub	1.23Å	1.22Å
N4	O4B	sing	1.22Å	1.24Å
N2	O2A	doub	1.22Å	1.25Å
N2	O2B	sing	1.23Å	1.25Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	BE	F2	111.2°	109.1°
F1	BE	F3	112.6°	109.0°
F1	BE	OB3	108.1°	109.0°
F2	BE	F3	109.1°	109.5°
F2	BE	OB3	108.6°	109.6°
F3	BE	OB3	107.1°	110.5°
BE	OB3	PB	130.7°	111.6°
OB1	PB	OB2	113.4°	112.5°
OB1	PB	OB3	113.8°	112.7°
OB1	PB	OA3	107.8°	106.0°
OB2	PB	OB3	103.9°	112.5°
OB2	PB	OA3	111.5°	106.0°
PB	OB2	HOB2	113.4°	57.8°
OB3	PB	OA3	106.1°	106.4°
PB	OA3	PA	132.2°	132.7°
OA3	PA	OA1	109.7°	108.9°
OA3	PA	OA2	111.4°	108.7°
OA3	PA	OE2	103.0°	99.8°
OA1	PA	OA2	107.6°	118.9°
OA1	PA	OE2	113.8°	109.2°
PA	OA1	HOA2	109.7°	9.2°
OA2	PA	OE2	111.5°	109.6°
PA	OE2	CA1	118.0°	120.1°
OE2	CA1	CA2	111.5°	109.5°
OE2	CA1	HA11	111.4°	109.5°
OE2	CA1	HA12	111.4°	109.5°
CA2	NA3	C1	113.9°	129.6°
CA2	NA3	HNA1	110.6°	116.5°
NA3	CA2	CA1	113.8°	114.8°
NA3	CA2	HA21	110.6°	108.8°
NA3	CA2	HA22	110.6°	108.8°
C1	NA3	HNA1	110.6°	113.9°
NA3	C1	C6	120.3°	121.2°
NA3	C1	C2	120.4°	122.7°
CA1	CA2	HA21	110.6°	108.3°
CA1	CA2	HA22	110.6°	108.5°
CA2	CA1	HA11	111.4°	109.7°
CA2	CA1	HA12	111.5°	109.7°
HA21	CA2	HA22	99.7°	107.5°
HA11	CA1	HA12	99.0°	108.9°
C6	C1	C2	119.3°	116.1°
C1	C6	C5	120.6°	121.7°
C1	C6	H6	119.8°	119.7°
C1	C2	C3	119.8°	121.1°
C1	C2	N2	120.8°	122.2°
C5	C6	H6	119.6°	118.6°
C6	C5	C4	119.8°	120.0°
C6	C5	H5	119.9°	119.2°
C4	C5	H5	120.3°	120.8°
C5	C4	C3	119.8°	121.0°
C5	C4	N4	121.3°	119.7°
C3	C4	N4	118.9°	119.3°
C4	C3	C2	120.7°	120.0°
C4	C3	H3	119.6°	120.4°
C4	N4	O4A	120.3°	119.0°
C4	N4	O4B	122.2°	119.2°
C2	C3	H3	119.7°	119.6°
C3	C2	N2	119.4°	116.7°
C2	N2	O2A	120.3°	118.6°
C2	N2	O2B	120.0°	120.0°
O4A	N4	O4B	117.5°	121.8°
O2A	N2	O2B	119.7°	121.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	BE	F2	F3	124.8°	119.2°
F1	BE	F2	OB3	118.8°	119.3°
F1	BE	F3	OB3	118.6°	119.8°
F1	BE	OB3	PB	77.7°	174.8°
F2	BE	F3	OB3	117.4°	120.9°
F2	BE	OB3	PB	43.0°	65.9°
F3	BE	OB3	PB	160.8°	55.0°
BE	OB3	PB	OB1	94.0°	47.2°
BE	OB3	PB	OB2	29.9°	175.7°
BE	OB3	PB	OA3	147.6°	68.7°
OB1	PB	OB2	OB3	124.1°	128.7°
OB1	PB	OB2	OA3	122.0°	115.4°
OB1	PB	OB3	OA3	118.4°	115.8°
OB1	PB	OB2	HOB2	180.0°	58.6°
OB1	PB	OA3	PA	129.1°	172.2°
OB2	PB	OB3	OA3	117.7°	115.6°
OB2	PB	OA3	PA	4.0°	52.4°
OB3	PB	OB2	HOB2	55.9°	172.7°
OB3	PB	OA3	PA	108.6°	67.6°
OA3	PB	OB2	HOB2	58.0°	56.8°
PB	OA3	PA	OA1	60.4°	169.3°
PB	OA3	PA	OA2	58.6°	59.8°
PB	OA3	PA	OE2	178.1°	54.9°
OA3	PA	OA1	OA2	121.3°	125.2°
OA3	PA	OA1	OE2	114.7°	108.1°
OA3	PA	OA2	OE2	114.4°	108.2°
OA3	PA	OA1	HOA2	180.0°	176.5°
OA3	PA	OE2	CA1	144.2°	177.9°
OA1	PA	OA2	OE2	125.4°	126.5°
OA1	PA	OE2	CA1	97.2°	67.9°
OA2	PA	OA1	HOA2	58.7°	58.3°
OA2	PA	OE2	CA1	24.7°	63.9°
OE2	PA	OA1	HOA2	65.3°	68.4°
PA	OE2	CA1	CA2	162.9°	177.6°
PA	OE2	CA1	HA11	71.9°	62.1°
PA	OE2	CA1	HA12	37.6°	57.3°
OE2	CA1	CA2	NA3	79.6°	81.6°
OE2	CA1	CA2	HA11	125.2°	120.2°
OE2	CA1	CA2	HA12	125.2°	120.2°
OE2	CA1	CA2	HA21	45.7°	156.6°
OE2	CA1	CA2	HA22	155.2°	40.3°
OE2	CA1	HA11	HA12	117.3°	119.7°
CA2	NA3	C1	HNA1	125.3°	179.4°
NA3	CA2	CA1	HA21	125.3°	121.8°
NA3	CA2	CA1	HA22	125.2°	121.9°
NA3	CA2	HA21	HA22	116.5°	117.6°
NA3	CA2	CA1	HA11	45.6°	158.2°
NA3	CA2	CA1	HA12	155.2°	38.6°
CA2	NA3	C1	C6	5.4°	2.0°
CA2	NA3	C1	C2	174.9°	177.6°
C1	NA3	CA2	CA1	134.2°	176.3°
C1	NA3	CA2	HA21	100.5°	54.8°
C1	NA3	CA2	HA22	9.0°	62.0°
NA3	C1	C6	C2	179.7°	179.6°
NA3	C1	C6	C5	179.4°	179.9°
NA3	C1	C6	H6	0.6°	0.3°
NA3	C1	C2	C3	179.9°	179.8°
NA3	C1	C2	N2	0.1°	0.3°
HNA1	NA3	CA2	CA1	8.9°	4.4°
HNA1	NA3	CA2	HA21	134.2°	125.9°
HNA1	NA3	CA2	HA22	116.3°	117.3°
HNA1	NA3	C1	C6	130.7°	177.4°
HNA1	NA3	C1	C2	49.6°	3.0°
CA1	CA2	HA21	HA22	116.5°	117.0°
CA2	CA1	HA11	HA12	117.4°	120.1°
HA21	CA2	CA1	HA11	170.9°	36.4°
HA21	CA2	CA1	HA12	79.6°	83.1°
HA22	CA2	CA1	HA11	79.6°	80.0°
HA22	CA2	CA1	HA12	29.9°	160.5°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	C4	1.0°	0.1°
C1	C6	C5	H5	178.9°	179.9°
C6	C1	C2	C3	0.2°	0.2°
C6	C1	C2	N2	179.6°	179.9°
C2	C1	C6	C5	0.9°	0.2°
C2	C1	C6	H6	179.1°	180.0°
C1	C2	C3	C4	0.4°	0.1°
C1	C2	C3	N2	179.8°	179.9°
C1	C2	C3	H3	179.6°	179.9°
C1	C2	N2	O2A	0.8°	0.1°
C1	C2	N2	O2B	179.4°	179.8°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	0.4°	0.0°
C6	C5	C4	N4	179.9°	180.0°
H6	C6	C5	C4	179.0°	180.0°
H6	C6	C5	H5	1.1°	0.1°
C5	C4	C3	N4	179.6°	180.0°
C5	C4	C3	C2	0.3°	0.0°
C5	C4	C3	H3	179.7°	180.0°
C5	C4	N4	O4A	179.7°	0.0°
C5	C4	N4	O4B	0.6°	179.9°
H5	C5	C4	C3	179.5°	180.0°
H5	C5	C4	N4	0.1°	0.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	N2	179.8°	180.0°
C3	C4	N4	O4A	0.0°	180.0°
C3	C4	N4	O4B	179.7°	0.0°
N4	C4	C3	C2	179.4°	180.0°
N4	C4	C3	H3	0.6°	0.0°
C4	N4	O4A	O4B	179.7°	180.0°
C3	C2	N2	O2A	179.4°	179.8°
C3	C2	N2	O2B	0.4°	0.3°
H3	C3	C2	N2	0.2°	0.0°
C2	N2	O2A	O2B	179.8°	179.9°

Definition date:	1999-09-22
Last modified:	2026-09-16
Release status:	REL
Processing site:	RCSB
Derived from:	1D1A