KHB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.26Å
N	CA	sing	1.47Å	1.41Å
CB	CA	sing	1.53Å	1.52Å
CB	CG	sing	1.53Å	1.53Å
C	CA	sing	1.51Å	1.52Å
CD	CG	sing	1.53Å	1.54Å
CD	CE	sing	1.53Å	1.53Å
NZ	CE	sing	1.46Å	1.45Å
NZ	C1	sing	1.35Å	1.43Å
C2	C1	sing	1.51Å	1.52Å
C2	C3	sing	1.53Å	1.51Å
C1	O1	doub	1.21Å	1.22Å
C4	C3	sing	1.53Å	1.51Å
C3	O2	sing	1.43Å	1.40Å
C	OXT	sing	1.34Å	1.33Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
CA	HA	sing	1.09Å	1.10Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	HD2	sing	1.09Å	1.10Å
CD	HD3	sing	1.09Å	1.10Å
CE	HE2	sing	1.09Å	1.10Å
CE	HE3	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C2	H23	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C4	H43	sing	1.09Å	1.10Å
NZ	H19	sing	0.97Å	1.00Å
O2	HO2	sing	0.97Å	0.95Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	CA	120.6°	120.0°
O	C	OXT	123.1°	120.0°
N	CA	CB	106.2°	109.5°
N	CA	C	109.9°	109.5°
CA	N	H	109.5°	111.0°
CA	N	H2	109.4°	111.0°
N	CA	HA	110.9°	109.4°
CA	CB	CG	110.6°	109.5°
CB	CA	C	111.1°	109.5°
CB	CA	HA	109.4°	109.5°
CA	CB	HB2	109.2°	109.5°
CA	CB	HB3	109.2°	109.5°
CB	CG	CD	110.4°	109.5°
CG	CB	HB2	109.2°	109.5°
CG	CB	HB3	109.2°	109.5°
CB	CG	HG2	109.2°	109.4°
CB	CG	HG3	109.2°	109.5°
CA	C	OXT	116.3°	120.0°
C	CA	HA	109.3°	109.5°
CG	CD	CE	111.4°	109.5°
CD	CG	HG2	109.2°	109.4°
CD	CG	HG3	109.2°	109.5°
CG	CD	HD2	109.0°	109.4°
CG	CD	HD3	109.0°	109.5°
CD	CE	NZ	107.4°	109.5°
CE	CD	HD2	109.0°	109.4°
CE	CD	HD3	109.0°	109.5°
CD	CE	HE2	110.0°	109.5°
CD	CE	HE3	110.0°	109.5°
CE	NZ	C1	118.9°	120.0°
NZ	CE	HE2	110.0°	109.5°
NZ	CE	HE3	110.0°	109.5°
CE	NZ	H19	120.5°	120.0°
NZ	C1	C2	118.9°	120.0°
NZ	C1	O1	119.3°	120.0°
C1	NZ	H19	120.5°	120.0°
C1	C2	C3	108.6°	109.5°
C2	C1	O1	121.8°	120.0°
C1	C2	H22	109.7°	109.5°
C1	C2	H23	109.7°	109.5°
C2	C3	C4	109.5°	109.5°
C2	C3	O2	108.3°	109.5°
C3	C2	H22	109.7°	109.5°
C3	C2	H23	109.7°	109.4°
C2	C3	H32	109.1°	109.5°
C4	C3	O2	110.0°	109.4°
C4	C3	H32	109.1°	109.5°
C3	C4	H41	109.5°	109.4°
C3	C4	H42	109.5°	109.5°
C3	C4	H43	109.5°	109.4°
O2	C3	H32	110.7°	109.4°
C3	O2	HO2	109.5°	114.0°
C	OXT	HXT	109.5°	117.0°
H	N	H2	109.5°	111.1°
HB2	CB	HB3	109.5°	109.5°
HG2	CG	HG3	109.4°	109.5°
HD2	CD	HD3	109.4°	109.5°
HE2	CE	HE3	109.5°	109.5°
H22	C2	H23	109.5°	109.4°
H41	C4	H42	109.5°	109.5°
H41	C4	H43	109.4°	109.5°
H42	C4	H43	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	CA	N	55.5°	20.0°
O	C	CA	CB	61.7°	100.0°
O	C	CA	OXT	179.7°	179.9°
O	C	CA	HA	177.4°	140.0°
O	C	OXT	HXT	0.0°	0.0°
N	CA	CB	C	119.4°	120.0°
N	CA	CB	HA	119.8°	119.9°
N	CA	CB	CG	174.4°	65.0°
N	CA	C	HA	121.9°	120.0°
N	CA	C	OXT	124.1°	160.0°
CA	N	H	H2	120.0°	124.0°
N	CA	CB	HB2	65.4°	55.0°
N	CA	CB	HB3	54.3°	175.0°
CA	CB	CG	HB2	120.2°	120.0°
CA	CB	CG	HB3	120.2°	120.0°
CB	CA	C	HA	120.8°	120.0°
CA	CB	CG	CD	172.3°	180.0°
CB	CA	C	OXT	118.6°	79.9°
CB	CA	N	H	180.0°	60.0°
CB	CA	N	H2	60.0°	64.0°
CA	CB	HB2	HB3	119.5°	120.0°
CA	CB	CG	HG2	67.5°	60.0°
CA	CB	CG	HG3	52.1°	60.0°
CG	CB	CA	C	55.0°	175.0°
CB	CG	CD	HG2	120.2°	119.9°
CB	CG	CD	HG3	120.2°	120.0°
CB	CG	CD	CE	167.8°	180.0°
CG	CB	CA	HA	65.7°	55.0°
CG	CB	HB2	HB3	119.5°	120.0°
CB	CG	HG2	HG3	119.6°	120.0°
CB	CG	CD	HD2	71.9°	60.1°
CB	CG	CD	HD3	47.5°	60.0°
C	CA	N	H	59.8°	60.0°
C	CA	N	H2	60.2°	176.0°
C	CA	CB	HB2	175.2°	65.0°
C	CA	CB	HB3	65.2°	55.0°
CA	C	OXT	HXT	179.6°	180.0°
CG	CD	CE	HD2	120.3°	119.9°
CG	CD	CE	HD3	120.3°	120.0°
CG	CD	CE	NZ	178.7°	180.0°
CD	CG	CB	HB2	52.1°	60.0°
CD	CG	CB	HB3	67.5°	60.0°
CD	CG	HG2	HG3	119.5°	120.1°
CG	CD	HD2	HD3	119.1°	120.1°
CG	CD	CE	HE2	59.1°	60.0°
CG	CD	CE	HE3	61.6°	60.0°
CD	CE	NZ	HE2	119.7°	120.0°
CD	CE	NZ	HE3	119.7°	120.0°
CD	CE	NZ	C1	158.3°	180.0°
CE	CD	CG	HG2	47.6°	60.1°
CE	CD	CG	HG3	72.0°	60.0°
CE	CD	HD2	HD3	119.1°	120.0°
CD	CE	HE2	HE3	121.0°	120.0°
CD	CE	NZ	H19	21.8°	0.0°
CE	NZ	C1	H19	180.0°	180.0°
CE	NZ	C1	C2	179.7°	180.0°
CE	NZ	C1	O1	0.0°	0.0°
NZ	CE	CD	HD2	61.0°	60.0°
NZ	CE	CD	HD3	58.4°	60.0°
NZ	CE	HE2	HE3	121.0°	120.0°
NZ	C1	C2	O1	179.7°	180.0°
NZ	C1	C2	C3	140.0°	180.0°
C1	NZ	CE	HE2	82.1°	60.0°
C1	NZ	CE	HE3	38.6°	60.0°
NZ	C1	C2	H22	20.1°	60.0°
NZ	C1	C2	H23	100.1°	60.0°
C1	C2	C3	H22	119.9°	120.1°
C1	C2	C3	H23	119.9°	120.0°
C1	C2	C3	C4	174.0°	175.0°
C1	C2	C3	O2	54.0°	65.0°
C1	C2	H22	H23	120.4°	120.0°
C1	C2	C3	H32	66.7°	55.0°
C2	C1	NZ	H19	0.3°	0.0°
C3	C2	C1	O1	39.7°	0.0°
C2	C3	C4	O2	119.0°	120.0°
C2	C3	C4	H32	119.4°	120.1°
C2	C3	O2	H32	119.6°	120.0°
C3	C2	H22	H23	120.4°	120.0°
C2	C3	C4	H41	180.0°	60.0°
C2	C3	C4	H42	60.0°	180.0°
C2	C3	C4	H43	60.0°	60.0°
C2	C3	O2	HO2	54.0°	180.0°
O1	C1	C2	H22	159.5°	120.0°
O1	C1	C2	H23	80.2°	120.0°
O1	C1	NZ	H19	180.0°	180.0°
C4	C3	O2	H32	120.7°	119.9°
C4	C3	C2	H22	54.1°	65.0°
C4	C3	C2	H23	66.2°	55.0°
C3	C4	H41	H42	120.0°	120.0°
C3	C4	H41	H43	120.0°	119.9°
C3	C4	H42	H43	120.0°	120.0°
C4	C3	O2	HO2	173.7°	60.0°
O2	C3	C2	H22	65.9°	55.0°
O2	C3	C2	H23	173.8°	175.0°
O2	C3	C4	H41	61.0°	180.0°
O2	C3	C4	H42	59.0°	60.0°
O2	C3	C4	H43	179.0°	60.0°
OXT	C	CA	HA	2.2°	40.1°
H	N	CA	HA	61.1°	180.0°
H2	N	CA	HA	178.8°	56.0°
HA	CA	CB	HB2	54.4°	175.0°
HA	CA	CB	HB3	174.1°	65.0°
HB2	CB	CG	HG2	172.3°	180.0°
HB2	CB	CG	HG3	68.0°	60.0°
HB3	CB	CG	HG2	52.6°	60.0°
HB3	CB	CG	HG3	172.3°	180.0°
HG2	CG	CD	HD2	168.0°	180.0°
HG2	CG	CD	HD3	72.6°	59.9°
HG3	CG	CD	HD2	48.3°	59.9°
HG3	CG	CD	HD3	167.7°	180.0°
HD2	CD	CE	HE2	179.4°	180.0°
HD2	CD	CE	HE3	58.7°	60.0°
HD3	CD	CE	HE2	61.2°	60.0°
HD3	CD	CE	HE3	178.1°	180.0°
HE2	CE	NZ	H19	97.9°	120.0°
HE3	CE	NZ	H19	141.4°	120.0°
H22	C2	C3	H32	173.5°	175.0°
H23	C2	C3	H32	53.2°	65.0°
H32	C3	C4	H41	60.6°	60.1°
H32	C3	C4	H42	179.4°	60.0°
H32	C3	C4	H43	59.4°	180.0°
H32	C3	O2	HO2	65.6°	59.9°
H41	C4	H42	H43	119.9°	120.0°

Release date:	2019-02-06
Definition date:	2018-02-05
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	5Z94