PAQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	CA	sing	1.47Å	1.52Å
N	H	sing	1.01Å	1.02Å
N	H2	sing	1.01Å	1.02Å
CA	CB	sing	1.53Å	1.57Å
CA	C	sing	1.51Å	1.53Å
CA	HA	sing	1.09Å	1.12Å
CB	CG	sing	1.53Å	1.51Å
CB	HB2	sing	1.09Å	1.12Å
CB	HB3	sing	1.09Å	1.12Å
CG	CD1	sing	1.51Å	1.40Å
CG	CD2	sing	1.51Å	1.40Å
CG	HG	sing	1.09Å	1.11Å
CD1	O2	doub	1.22Å	1.24Å
CD1	CE1	sing	1.40Å	1.39Å
CD2	CE2	doub	1.34Å	1.40Å
CD2	HD2	sing	1.08Å	1.10Å
CE1	CZ	doub	1.37Å	1.39Å
CE1	HE1	sing	1.08Å	1.10Å
CE2	CZ	sing	1.47Å	1.39Å
CE2	N1	sing	1.40Å	1.19Å
CZ	OH	sing	1.35Å	1.37Å
OH	HH	sing	0.97Å	0.95Å
N1	N2	sing	1.40Å	1.39Å
N1	HN1	sing	0.97Å	1.02Å
N2	C1	sing	1.39Å	1.35Å
N2	HN2	sing	0.97Å	1.02Å
C1	C2	sing	1.39Å	1.40Å	Aromatic
C1	N3	doub	1.32Å	1.30Å	Aromatic
C2	C3	doub	1.38Å	1.31Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
C3	C4	sing	1.39Å	1.35Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	N3	sing	1.32Å	1.35Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C	O	doub	1.21Å	1.24Å
C	OXT	sing	1.34Å	1.32Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CA	N	H	117.0°	106.7°
CA	N	H2	109.4°	106.7°
N	CA	CB	117.0°	109.5°
N	CA	C	114.3°	109.4°
N	CA	HA	98.3°	109.5°
H	N	H2	109.6°	106.7°
CB	CA	C	101.3°	109.5°
CB	CA	HA	111.9°	109.4°
CA	CB	CG	111.3°	109.5°
CA	CB	HB2	111.6°	109.4°
CA	CB	HB3	111.6°	109.4°
C	CA	HA	114.8°	109.5°
CA	C	O	120.9°	120.0°
CA	C	OXT	111.6°	119.9°
CG	CB	HB2	111.5°	109.5°
CG	CB	HB3	111.5°	109.5°
CB	CG	CD1	118.4°	107.7°
CB	CG	CD2	122.7°	107.8°
CB	CG	HG	72.9°	107.5°
HB2	CB	HB3	98.8°	109.5°
CD1	CG	CD2	118.9°	118.0°
CD1	CG	HG	140.9°	107.7°
CG	CD1	O2	122.8°	120.7°
CG	CD1	CE1	120.9°	118.6°
CD2	CG	HG	64.7°	107.8°
CG	CD2	CE2	120.8°	118.9°
CG	CD2	HD2	119.6°	120.5°
O2	CD1	CE1	116.2°	120.7°
CD1	CE1	CZ	119.2°	120.9°
CD1	CE1	HE1	120.3°	119.6°
CE2	CD2	HD2	119.7°	120.6°
CD2	CE2	CZ	119.3°	121.4°
CD2	CE2	N1	123.0°	119.3°
CZ	CE1	HE1	120.6°	119.5°
CE1	CZ	CE2	120.9°	122.2°
CE1	CZ	OH	121.0°	118.8°
CZ	CE2	N1	117.6°	119.3°
CE2	CZ	OH	118.1°	118.9°
CE2	N1	N2	116.5°	120.0°
CE2	N1	HN1	109.7°	120.0°
CZ	OH	HH	121.0°	106.8°
N2	N1	HN1	109.7°	120.0°
N1	N2	C1	123.0°	120.0°
N1	N2	HN2	107.4°	120.0°
C1	N2	HN2	107.4°	120.0°
N2	C1	C2	120.8°	119.6°
N2	C1	N3	116.4°	119.8°
C2	C1	N3	122.8°	120.6°
C1	C2	C3	118.6°	119.0°
C1	C2	HC2	123.9°	120.5°
C1	N3	C5	116.5°	121.7°
C3	C2	HC2	117.5°	120.4°
C2	C3	C4	122.1°	118.5°
C2	C3	H3	117.4°	120.7°
C4	C3	H3	120.5°	120.8°
C3	C4	C5	116.4°	119.3°
C3	C4	H4	120.5°	120.3°
C5	C4	H4	123.1°	120.4°
C4	C5	N3	123.6°	120.9°
C4	C5	H5	119.7°	119.5°
N3	C5	H5	116.7°	119.7°
O	C	OXT	127.4°	120.0°
C	OXT	HXT	111.7°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CA	N	H	H2	125.2°	113.8°
N	CA	CB	C	124.9°	119.9°
N	CA	CB	HA	112.3°	120.0°
N	CA	C	HA	112.5°	120.1°
N	CA	CB	CG	34.6°	65.5°
N	CA	CB	HB2	90.7°	54.5°
N	CA	CB	HB3	159.8°	174.5°
N	CA	C	O	44.7°	30.0°
N	CA	C	OXT	135.8°	150.0°
H	N	CA	CB	180.0°	60.3°
H	N	CA	C	61.9°	179.7°
H	N	CA	HA	60.2°	59.6°
H2	N	CA	CB	54.7°	53.4°
H2	N	CA	C	172.8°	66.6°
H2	N	CA	HA	65.1°	173.4°
CB	CA	C	HA	120.8°	120.0°
CA	CB	CG	HB2	125.3°	120.0°
CA	CB	CG	HB3	125.3°	120.0°
CA	CB	HB2	HB3	117.5°	119.9°
CA	CB	CG	CD1	86.4°	166.0°
CA	CB	CG	CD2	91.3°	65.8°
CA	CB	CG	HG	134.4°	50.1°
CB	CA	C	O	82.0°	90.0°
CB	CA	C	OXT	97.5°	90.0°
C	CA	CB	CG	159.5°	174.5°
C	CA	CB	HB2	34.2°	65.4°
C	CA	CB	HB3	75.3°	54.5°
CA	C	O	OXT	179.4°	180.0°
CA	C	OXT	HXT	180.0°	180.0°
HA	CA	CB	CG	77.7°	54.5°
HA	CA	CB	HB2	157.0°	174.5°
HA	CA	CB	HB3	47.5°	65.5°
HA	CA	C	O	157.2°	150.0°
HA	CA	C	OXT	23.3°	30.0°
CG	CB	HB2	HB3	117.4°	120.1°
CB	CG	CD1	CD2	177.8°	122.2°
CB	CG	CD1	HG	97.7°	115.7°
CB	CG	CD2	HG	46.3°	115.7°
CB	CG	CD1	O2	0.7°	57.8°
CB	CG	CD1	CE1	177.3°	122.2°
CB	CG	CD2	CE2	176.9°	122.2°
CB	CG	CD2	HD2	3.1°	57.9°
HB2	CB	CG	CD1	148.3°	46.0°
HB2	CB	CG	CD2	34.0°	174.3°
HB2	CB	CG	HG	9.1°	69.8°
HB3	CB	CG	CD1	38.8°	74.1°
HB3	CB	CG	CD2	143.4°	54.2°
HB3	CB	CG	HG	100.3°	170.1°
CD1	CG	CD2	HG	136.0°	122.1°
CG	CD1	O2	CE1	176.8°	179.9°
CD1	CG	CD2	CE2	0.8°	0.0°
CD1	CG	CD2	HD2	179.2°	180.0°
CG	CD1	CE1	CZ	0.4°	0.1°
CG	CD1	CE1	HE1	179.6°	180.0°
CD2	CG	CD1	O2	177.1°	180.0°
CD2	CG	CD1	CE1	0.5°	0.1°
CG	CD2	CE2	HD2	180.0°	179.9°
CG	CD2	CE2	CZ	0.9°	0.0°
CG	CD2	CE2	N1	177.7°	179.9°
HG	CG	CD1	O2	98.4°	57.9°
HG	CG	CD1	CE1	85.0°	122.1°
HG	CG	CD2	CE2	136.8°	122.1°
HG	CG	CD2	HD2	43.2°	57.9°
O2	CD1	CE1	CZ	177.3°	180.0°
O2	CD1	CE1	HE1	2.8°	0.1°
CD1	CE1	CZ	HE1	179.9°	179.9°
CD1	CE1	CZ	CE2	0.6°	0.0°
CD1	CE1	CZ	OH	179.7°	179.9°
CD2	CE2	CZ	CE1	0.9°	0.0°
CD2	CE2	CZ	N1	177.0°	179.9°
CD2	CE2	CZ	OH	179.4°	179.9°
CD2	CE2	N1	N2	2.4°	0.1°
CD2	CE2	N1	HN1	127.7°	180.0°
HD2	CD2	CE2	CZ	179.0°	179.9°
HD2	CD2	CE2	N1	2.2°	0.0°
CE1	CZ	CE2	OH	179.7°	179.9°
CE1	CZ	CE2	N1	177.8°	180.0°
CE1	CZ	OH	HH	180.0°	0.1°
HE1	CE1	CZ	CE2	179.5°	179.9°
HE1	CE1	CZ	OH	0.2°	0.0°
CE2	CZ	OH	HH	0.3°	179.9°
CZ	CE2	N1	N2	179.3°	180.0°
CZ	CE2	N1	HN1	55.4°	0.1°
N1	CE2	CZ	OH	2.5°	0.2°
CE2	N1	N2	HN1	125.3°	179.9°
CE2	N1	N2	C1	151.1°	180.0°
CE2	N1	N2	HN2	83.6°	0.1°
N1	N2	C1	HN2	125.3°	179.9°
N1	N2	C1	C2	27.9°	179.9°
N1	N2	C1	N3	153.2°	0.2°
HN1	N1	N2	C1	25.8°	0.1°
HN1	N1	N2	HN2	151.1°	180.0°
N2	C1	C2	N3	178.9°	179.7°
N2	C1	C2	C3	179.3°	180.0°
N2	C1	C2	HC2	0.8°	0.1°
N2	C1	N3	C5	178.7°	179.8°
HN2	N2	C1	C2	153.2°	0.0°
HN2	N2	C1	N3	27.8°	179.7°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.1°
C1	C2	C3	H3	179.2°	180.0°
C2	C1	N3	C5	0.3°	0.5°
N3	C1	C2	C3	0.3°	0.3°
N3	C1	C2	HC2	179.7°	179.8°
C1	N3	C5	C4	0.5°	0.5°
C1	N3	C5	H5	179.5°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.6°	0.1°
C2	C3	C4	H4	179.4°	180.0°
HC2	C2	C3	C4	179.2°	180.0°
HC2	C2	C3	H3	0.8°	0.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	N3	0.1°	0.3°
C3	C4	C5	H5	179.9°	180.0°
H3	C3	C4	C5	179.4°	179.9°
H3	C3	C4	H4	0.6°	0.1°
C4	C5	N3	H5	180.0°	179.7°
H4	C4	C5	N3	179.9°	179.8°
H4	C4	C5	H5	0.1°	0.1°
O	C	OXT	HXT	0.6°	0.1°

Definition date:	1999-07-08
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	1SPU