IO8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	O3	doub	1.21Å	1.26Å
C3	CA3	sing	1.51Å	1.51Å
CA1	C1	sing	1.51Å	1.48Å
CA1	N1	sing	1.47Å	1.55Å
C1	N2	doub	1.30Å	1.33Å
C1	N3	sing	1.37Å	1.35Å
N2	CA2	sing	1.37Å	1.39Å
CA3	N3	sing	1.46Å	1.47Å
CZ3	CE3	doub	1.38Å	1.41Å	Aromatic
CZ3	CH2	sing	1.39Å	1.42Å	Aromatic
N3	C2	sing	1.35Å	1.34Å
CE3	CD2	sing	1.39Å	1.44Å	Aromatic
CA2	C2	sing	1.47Å	1.47Å
CA2	CB	doub	1.38Å	1.44Å
CH2	CZ2	doub	1.38Å	1.42Å	Aromatic
C2	O2	doub	1.22Å	1.22Å
CB	CG	sing	1.41Å	1.29Å
CD2	CG	sing	1.48Å	1.43Å	Aromatic
CD2	CE2	doub	1.40Å	1.42Å	Aromatic
CG	CD1	doub	1.38Å	1.40Å	Aromatic
CZ2	CE2	sing	1.39Å	1.41Å	Aromatic
CE2	NE1	sing	1.38Å	1.40Å	Aromatic
CD1	NE1	sing	1.35Å	1.38Å	Aromatic
C3	OXT	sing	1.34Å	1.39Å
CE3	H1	sing	1.08Å	1.08Å
CZ3	H12	sing	1.08Å	1.08Å
CH2	H3	sing	1.08Å	1.08Å
CZ2	H4	sing	1.08Å	1.08Å
NE1	H5	sing	0.97Å	1.00Å
CD1	H6	sing	1.08Å	1.08Å
CB	H7	sing	1.08Å	1.08Å
CA3	HA31	sing	1.09Å	1.10Å
CA3	HA32	sing	1.09Å	1.10Å
CA1	HA1	sing	1.09Å	1.10Å
CA1	H13	sing	1.09Å	1.10Å
N1	H	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	CA3	117.3°	120.0°
O3	C3	OXT	120.2°	120.1°
C3	CA3	N3	121.1°	109.5°
CA3	C3	OXT	121.4°	120.0°
C3	CA3	HA31	106.5°	109.5°
C3	CA3	HA32	106.5°	109.5°
C1	CA1	N1	99.1°	109.5°
CA1	C1	N2	124.1°	124.4°
CA1	C1	N3	120.7°	124.4°
C1	CA1	HA1	112.0°	109.5°
C1	CA1	H13	112.0°	109.4°
N1	CA1	HA1	112.0°	109.5°
N1	CA1	H13	112.0°	109.5°
CA1	N1	H	109.5°	110.9°
CA1	N1	H2	109.4°	111.0°
N2	C1	N3	115.2°	111.2°
C1	N2	CA2	105.2°	109.3°
C1	N3	CA3	124.9°	125.8°
C1	N3	C2	106.1°	108.3°
N2	CA2	C2	105.9°	105.8°
N2	CA2	CB	128.1°	127.1°
CA3	N3	C2	129.1°	125.8°
N3	CA3	HA31	106.5°	109.5°
N3	CA3	HA32	106.5°	109.5°
CE3	CZ3	CH2	119.5°	120.3°
CZ3	CE3	CD2	119.8°	119.6°
CZ3	CE3	H1	120.1°	120.2°
CE3	CZ3	H12	120.3°	119.8°
CZ3	CH2	CZ2	120.4°	120.6°
CH2	CZ3	H12	120.3°	119.9°
CZ3	CH2	H3	119.8°	119.7°
N3	C2	CA2	107.7°	105.3°
N3	C2	O2	125.8°	127.4°
CE3	CD2	CG	132.9°	133.8°
CE3	CD2	CE2	120.6°	120.2°
CD2	CE3	H1	120.1°	120.2°
C2	CA2	CB	126.0°	127.1°
CA2	C2	O2	126.5°	127.3°
CA2	CB	CG	144.3°	120.0°
CA2	CB	H7	107.8°	120.0°
CH2	CZ2	CE2	120.8°	120.0°
CZ2	CH2	H3	119.8°	119.7°
CH2	CZ2	H4	119.6°	120.0°
CB	CG	CD2	122.7°	126.9°
CB	CG	CD1	129.2°	126.9°
CG	CB	H7	107.8°	120.0°
CG	CD2	CE2	106.5°	106.0°
CD2	CG	CD1	108.1°	106.2°
CD2	CE2	CZ2	119.0°	119.3°
CD2	CE2	NE1	107.9°	107.8°
CG	CD1	NE1	108.1°	109.4°
CG	CD1	H6	126.0°	125.3°
CZ2	CE2	NE1	133.1°	132.9°
CE2	CZ2	H4	119.6°	120.0°
CE2	NE1	CD1	109.4°	110.6°
CE2	NE1	H5	125.3°	124.7°
CD1	NE1	H5	125.3°	124.7°
NE1	CD1	H6	125.9°	125.3°
C3	OXT	HXT	109.5°	117.0°
HA31	CA3	HA32	109.5°	109.4°
HA1	CA1	H13	109.5°	109.5°
H	N1	H2	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	CA3	OXT	168.2°	179.9°
O3	C3	CA3	N3	163.7°	0.0°
O3	C3	CA3	HA31	74.6°	120.0°
O3	C3	CA3	HA32	42.1°	120.0°
O3	C3	OXT	HXT	0.0°	0.1°
C3	CA3	N3	C1	94.0°	90.0°
C3	CA3	N3	HA31	121.6°	120.0°
C3	CA3	N3	HA32	121.6°	120.0°
C3	CA3	N3	C2	85.9°	90.1°
C3	CA3	HA31	HA32	114.7°	120.0°
CA3	C3	OXT	HXT	167.9°	180.0°
C1	CA1	N1	HA1	118.3°	120.0°
C1	CA1	N1	H13	118.3°	120.0°
CA1	C1	N2	N3	180.0°	179.7°
CA1	C1	N2	CA2	180.0°	179.7°
CA1	C1	N3	CA3	0.0°	0.2°
CA1	C1	N3	C2	180.0°	179.7°
C1	CA1	HA1	H13	124.8°	120.0°
C1	CA1	N1	H	180.0°	180.0°
C1	CA1	N1	H2	60.0°	56.1°
N1	CA1	C1	N2	91.0°	0.0°
N1	CA1	C1	N3	88.9°	179.7°
N1	CA1	HA1	H13	124.8°	120.0°
CA1	N1	H	H2	120.0°	123.9°
N2	C1	N3	CA3	180.0°	180.0°
N2	C1	N3	C2	0.0°	0.0°
C1	N2	CA2	C2	0.0°	0.0°
C1	N2	CA2	CB	180.0°	180.0°
N2	C1	CA1	HA1	27.2°	120.0°
N2	C1	CA1	H13	150.7°	120.0°
N3	C1	N2	CA2	0.0°	0.0°
C1	N3	CA3	C2	180.0°	180.0°
C1	N3	C2	CA2	0.0°	0.0°
C1	N3	C2	O2	180.0°	179.9°
C1	N3	CA3	HA31	27.6°	30.0°
C1	N3	CA3	HA32	144.3°	150.0°
N3	C1	CA1	HA1	152.8°	60.3°
N3	C1	CA1	H13	29.3°	59.7°
N2	CA2	C2	N3	0.0°	0.0°
N2	CA2	C2	CB	180.0°	180.0°
N2	CA2	C2	O2	180.0°	179.9°
N2	CA2	CB	CG	22.8°	0.0°
N2	CA2	CB	H7	157.2°	179.9°
CA3	N3	C2	CA2	180.0°	180.0°
CA3	N3	C2	O2	0.0°	0.1°
N3	CA3	C3	OXT	28.1°	179.9°
N3	CA3	HA31	HA32	114.7°	120.0°
CE3	CZ3	CH2	H12	180.0°	179.9°
CZ3	CE3	CD2	H1	180.0°	180.0°
CE3	CZ3	CH2	CZ2	0.0°	0.1°
CZ3	CE3	CD2	CG	180.0°	180.0°
CZ3	CE3	CD2	CE2	0.1°	0.3°
CE3	CZ3	CH2	H3	180.0°	180.0°
CH2	CZ3	CE3	CD2	0.0°	0.1°
CZ3	CH2	CZ2	H3	180.0°	180.0°
CZ3	CH2	CZ2	CE2	0.0°	0.3°
CH2	CZ3	CE3	H1	180.0°	179.9°
CZ3	CH2	CZ2	H4	180.0°	180.0°
N3	C2	CA2	O2	180.0°	179.9°
N3	C2	CA2	CB	180.0°	180.0°
C2	N3	CA3	HA31	152.4°	149.9°
C2	N3	CA3	HA32	35.7°	30.0°
CE3	CD2	CG	CB	0.1°	0.2°
CE3	CD2	CG	CE2	179.9°	179.7°
CE3	CD2	CG	CD1	179.9°	179.7°
CE3	CD2	CE2	CZ2	0.1°	0.6°
CE3	CD2	CE2	NE1	180.0°	179.8°
CD2	CE3	CZ3	H12	179.9°	180.0°
C2	CA2	CB	CG	157.2°	180.0°
C2	CA2	CB	H7	22.8°	0.0°
CB	CA2	C2	O2	0.0°	0.0°
CA2	CB	CG	H7	180.0°	179.9°
CA2	CB	CG	CD2	19.2°	180.0°
CA2	CB	CG	CD1	160.8°	0.0°
CH2	CZ2	CE2	CD2	0.0°	0.6°
CH2	CZ2	CE2	H4	180.0°	179.7°
CH2	CZ2	CE2	NE1	180.0°	179.9°
CZ2	CH2	CZ3	H12	180.0°	180.0°
CB	CG	CD2	CD1	180.0°	179.9°
CB	CG	CD2	CE2	180.0°	179.9°
CB	CG	CD1	NE1	179.9°	179.9°
CB	CG	CD1	H6	0.1°	0.0°
CG	CD2	CE2	CZ2	180.0°	179.6°
CG	CD2	CE2	NE1	0.1°	0.0°
CD2	CG	CD1	NE1	0.0°	0.0°
CG	CD2	CE3	H1	0.0°	0.0°
CD2	CG	CD1	H6	180.0°	180.0°
CD2	CG	CB	H7	160.8°	0.1°
CE2	CD2	CG	CD1	0.0°	0.0°
CD2	CE2	CZ2	NE1	179.9°	179.6°
CD2	CE2	NE1	CD1	0.1°	0.0°
CE2	CD2	CE3	H1	179.9°	179.7°
CD2	CE2	CZ2	H4	180.0°	179.8°
CD2	CE2	NE1	H5	180.0°	180.0°
CG	CD1	NE1	CE2	0.0°	0.0°
CG	CD1	NE1	H6	180.0°	180.0°
CG	CD1	NE1	H5	180.0°	180.0°
CD1	CG	CB	H7	19.2°	180.0°
CZ2	CE2	NE1	CD1	180.0°	179.6°
CE2	CZ2	CH2	H3	180.0°	179.7°
CZ2	CE2	NE1	H5	0.0°	0.4°
CE2	NE1	CD1	H5	180.0°	179.9°
NE1	CE2	CZ2	H4	0.0°	0.2°
CE2	NE1	CD1	H6	180.0°	180.0°
OXT	C3	CA3	HA31	93.6°	60.0°
OXT	C3	CA3	HA32	149.7°	59.9°
H1	CE3	CZ3	H12	0.0°	0.0°
H12	CZ3	CH2	H3	0.0°	0.0°
H3	CH2	CZ2	H4	0.0°	0.1°
H5	NE1	CD1	H6	0.0°	0.1°
HA1	CA1	N1	H	61.8°	60.0°
HA1	CA1	N1	H2	178.2°	176.1°
H13	CA1	N1	H	61.7°	60.0°
H13	CA1	N1	H2	58.3°	63.9°

Release date:	2022-05-04
Definition date:	2022-04-01
Last modified:	2023-11-03
Release status:	REL
Processing site:	PDBE
Derived from:	7Z7P