JBY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	doub	1.21Å	1.23Å
CB3	CA3	sing	1.53Å	1.54Å
C3	CA3	sing	1.51Å	1.50Å
N1	CA1	sing	1.47Å	1.47Å
CA3	N3	sing	1.47Å	1.48Å
CA1	C1	sing	1.51Å	1.50Å
N3	C1	sing	1.37Å	1.35Å
N3	C2	sing	1.35Å	1.31Å
C1	N2	doub	1.30Å	1.36Å
C2	O2	doub	1.22Å	1.31Å
C2	CA2	sing	1.47Å	1.43Å
N2	CA2	sing	1.37Å	1.37Å
CA2	CB2	doub	1.38Å	1.45Å
CB2	CG2	sing	1.46Å	1.47Å
CD1	CG2	sing	1.40Å	1.41Å	Aromatic
CD1	CE1	doub	1.37Å	1.40Å	Aromatic
CG2	CD2	doub	1.40Å	1.35Å	Aromatic
CE1	CZ	sing	1.39Å	1.38Å	Aromatic
CD2	CE2	sing	1.37Å	1.36Å	Aromatic
CZ	CE2	doub	1.39Å	1.40Å	Aromatic
CZ	OH	sing	1.36Å	1.25Å
CA3	HA31	sing	1.09Å	1.10Å
CB3	H5	sing	1.09Å	1.10Å
CB3	H6	sing	1.09Å	1.10Å
CB3	H7	sing	1.09Å	1.10Å
CA1	HA1	sing	1.09Å	1.10Å
CA1	HA2	sing	1.09Å	1.10Å
N1	H	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
CB2	H13	sing	1.08Å	1.08Å
CD2	H14	sing	1.08Å	1.08Å
CE2	H16	sing	1.08Å	1.08Å
CE1	H17	sing	1.08Å	1.08Å
CD1	H18	sing	1.08Å	1.08Å
C3	OXT	sing	1.34Å	1.36Å
OXT	HXT	sing	0.97Å	0.95Å
OH	HOH	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	CA3	112.6°	120.0°
O3	C3	OXT	127.9°	120.0°
CB3	CA3	C3	109.9°	109.5°
CB3	CA3	N3	106.1°	109.4°
CB3	CA3	HA31	106.3°	109.4°
CA3	CB3	H5	109.5°	109.5°
CA3	CB3	H6	109.5°	109.5°
CA3	CB3	H7	109.5°	109.5°
C3	CA3	N3	120.1°	109.5°
C3	CA3	HA31	106.7°	109.5°
CA3	C3	OXT	119.4°	120.0°
N1	CA1	C1	106.4°	109.5°
N1	CA1	HA1	110.2°	109.4°
N1	CA1	HA2	110.2°	109.5°
CA1	N1	H	109.5°	111.0°
CA1	N1	H2	109.5°	110.9°
CA3	N3	C1	132.3°	125.8°
CA3	N3	C2	119.0°	125.8°
N3	CA3	HA31	106.9°	109.5°
CA1	C1	N3	126.1°	124.3°
CA1	C1	N2	122.7°	124.3°
C1	CA1	HA1	110.2°	109.5°
C1	CA1	HA2	110.3°	109.5°
C1	N3	C2	107.9°	108.4°
N3	C1	N2	111.1°	111.4°
N3	C2	O2	127.1°	127.4°
N3	C2	CA2	108.3°	105.2°
C1	N2	CA2	106.0°	109.3°
O2	C2	CA2	124.5°	127.3°
C2	CA2	N2	106.5°	105.7°
C2	CA2	CB2	122.1°	127.1°
N2	CA2	CB2	131.4°	127.2°
CA2	CB2	CG2	130.9°	120.0°
CA2	CB2	H13	114.6°	120.0°
CB2	CG2	CD1	124.9°	120.1°
CB2	CG2	CD2	115.9°	120.1°
CG2	CB2	H13	114.6°	120.0°
CG2	CD1	CE1	118.4°	119.9°
CD1	CG2	CD2	118.4°	119.7°
CG2	CD1	H18	120.8°	120.0°
CD1	CE1	CZ	121.5°	120.2°
CD1	CE1	H17	119.2°	119.9°
CE1	CD1	H18	120.8°	120.1°
CG2	CD2	CE2	123.5°	119.9°
CG2	CD2	H14	118.3°	120.1°
CE1	CZ	CE2	118.8°	120.3°
CE1	CZ	OH	124.3°	119.9°
CZ	CE1	H17	119.3°	119.9°
CD2	CE2	CZ	118.8°	120.1°
CE2	CD2	H14	118.2°	120.0°
CD2	CE2	H16	120.6°	119.9°
CE2	CZ	OH	116.8°	119.8°
CZ	CE2	H16	120.6°	120.0°
CZ	OH	HOH	109.5°	114.0°
H5	CB3	H6	109.4°	109.4°
H5	CB3	H7	109.5°	109.5°
H6	CB3	H7	109.5°	109.5°
HA1	CA1	HA2	109.5°	109.5°
H	N1	H2	109.5°	111.1°
C3	OXT	HXT	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	CA3	CB3	53.5°	120.0°
O3	C3	CA3	OXT	175.8°	179.9°
O3	C3	CA3	N3	177.0°	0.1°
O3	C3	CA3	HA31	61.3°	120.0°
O3	C3	OXT	HXT	0.0°	0.0°
CB3	CA3	C3	N3	123.5°	119.9°
CB3	CA3	C3	HA31	114.8°	120.0°
CB3	CA3	N3	HA31	113.1°	119.9°
CB3	CA3	N3	C1	54.3°	120.0°
CB3	CA3	N3	C2	114.1°	60.0°
CA3	CB3	H5	H6	120.0°	120.0°
CA3	CB3	H5	H7	120.0°	120.0°
CA3	CB3	H6	H7	120.0°	120.0°
CB3	CA3	C3	OXT	130.7°	60.0°
C3	CA3	N3	HA31	121.6°	120.1°
C3	CA3	N3	C1	70.9°	120.0°
C3	CA3	N3	C2	120.6°	60.0°
C3	CA3	CB3	H5	180.0°	180.0°
C3	CA3	CB3	H6	60.0°	60.0°
C3	CA3	CB3	H7	60.0°	60.0°
CA3	C3	OXT	HXT	175.1°	180.0°
N1	CA1	C1	HA1	119.5°	119.9°
N1	CA1	C1	HA2	119.5°	120.0°
N1	CA1	C1	N3	99.2°	179.8°
N1	CA1	C1	N2	78.9°	0.0°
N1	CA1	HA1	HA2	121.4°	120.0°
CA1	N1	H	H2	120.0°	123.9°
CA3	N3	C1	CA1	5.5°	0.2°
CA3	N3	C1	C2	169.4°	180.0°
CA3	N3	C1	N2	172.7°	180.0°
CA3	N3	C2	O2	8.9°	0.0°
CA3	N3	C2	CA2	175.1°	180.0°
N3	CA3	CB3	H5	48.6°	60.0°
N3	CA3	CB3	H6	71.4°	60.0°
N3	CA3	CB3	H7	168.7°	180.0°
N3	CA3	C3	OXT	7.2°	180.0°
CA1	C1	N3	N2	178.2°	179.7°
CA1	C1	N3	C2	174.9°	179.7°
CA1	C1	N2	CA2	177.2°	179.7°
C1	CA1	HA1	HA2	121.4°	120.1°
C1	CA1	N1	H	180.0°	180.0°
C1	CA1	N1	H2	60.0°	56.0°
C1	N3	C2	O2	179.9°	179.9°
C1	N3	C2	CA2	4.0°	0.0°
N3	C1	N2	CA2	1.1°	0.0°
C1	N3	CA3	HA31	167.5°	0.1°
N3	C1	CA1	HA1	20.3°	60.3°
N3	C1	CA1	HA2	141.3°	59.7°
C2	N3	C1	N2	3.3°	0.0°
N3	C2	O2	CA2	175.5°	179.9°
N3	C2	CA2	N2	3.4°	0.0°
N3	C2	CA2	CB2	179.9°	180.0°
C2	N3	CA3	HA31	1.0°	180.0°
C1	N2	CA2	C2	1.3°	0.0°
C1	N2	CA2	CB2	177.4°	179.9°
N2	C1	CA1	HA1	161.6°	120.0°
N2	C1	CA1	HA2	40.6°	120.0°
O2	C2	CA2	N2	179.5°	179.9°
O2	C2	CA2	CB2	3.9°	0.0°
C2	CA2	N2	CB2	176.1°	180.0°
C2	CA2	CB2	CG2	175.7°	174.8°
C2	CA2	CB2	H13	4.3°	5.2°
N2	CA2	CB2	CG2	0.2°	5.3°
N2	CA2	CB2	H13	179.8°	174.7°
CA2	CB2	CG2	H13	180.0°	180.0°
CA2	CB2	CG2	CD1	9.9°	174.3°
CA2	CB2	CG2	CD2	179.7°	6.0°
CB2	CG2	CD1	CD2	169.5°	179.8°
CB2	CG2	CD1	CE1	175.5°	179.8°
CB2	CG2	CD2	CE2	179.7°	179.9°
CB2	CG2	CD2	H14	0.3°	0.0°
CB2	CG2	CD1	H18	4.6°	0.0°
CG2	CD1	CE1	H18	180.0°	179.8°
CG2	CD1	CE1	CZ	0.4°	0.5°
CD1	CG2	CD2	CE2	9.2°	0.2°
CD1	CG2	CB2	H13	170.1°	5.8°
CD1	CG2	CD2	H14	170.8°	179.8°
CG2	CD1	CE1	H17	179.6°	179.8°
CE1	CD1	CG2	CD2	5.9°	0.5°
CD1	CE1	CZ	H17	180.0°	179.8°
CD1	CE1	CZ	CE2	2.2°	0.2°
CD1	CE1	CZ	OH	179.7°	179.8°
CG2	CD2	CE2	H14	180.0°	180.0°
CG2	CD2	CE2	CZ	6.5°	0.1°
CD2	CG2	CB2	H13	0.4°	174.0°
CG2	CD2	CE2	H16	173.5°	180.0°
CD2	CG2	CD1	H18	174.1°	179.7°
CE1	CZ	CE2	CD2	0.6°	0.1°
CE1	CZ	CE2	OH	177.7°	180.0°
CE1	CZ	CE2	H16	179.4°	180.0°
CZ	CE1	CD1	H18	179.6°	179.7°
CE1	CZ	OH	HOH	180.0°	90.0°
CD2	CE2	CZ	H16	180.0°	179.9°
CD2	CE2	CZ	OH	177.1°	180.0°
CZ	CE2	CD2	H14	173.5°	179.9°
CE2	CZ	CE1	H17	177.8°	180.0°
CE2	CZ	OH	HOH	2.4°	90.0°
OH	CZ	CE2	H16	2.9°	0.0°
OH	CZ	CE1	H17	0.3°	0.0°
HA31	CA3	CB3	H5	65.0°	60.0°
HA31	CA3	CB3	H6	175.0°	180.0°
HA31	CA3	CB3	H7	55.1°	60.0°
HA31	CA3	C3	OXT	114.6°	59.9°
H5	CB3	H6	H7	120.0°	120.0°
HA1	CA1	N1	H	60.5°	60.0°
HA1	CA1	N1	H2	59.5°	176.0°
HA2	CA1	N1	H	60.5°	60.0°
HA2	CA1	N1	H2	179.6°	64.0°
H14	CD2	CE2	H16	6.5°	0.0°
H17	CE1	CD1	H18	0.4°	0.0°

Release date:	2019-03-13
Definition date:	2018-08-29
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	6M9X