KET

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.32Å	1.35Å	Aromatic
N1	C6	doub	1.32Å	1.34Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C2	C2A	sing	1.51Å	1.51Å
C2	C3	doub	1.39Å	1.41Å	Aromatic
C2A	H2A1	sing	1.09Å	1.11Å
C2A	H2A2	sing	1.09Å	1.11Å
C2A	H2A3	sing	1.09Å	1.12Å
C3	O3	sing	1.36Å	1.35Å
C3	C4	sing	1.40Å	1.38Å	Aromatic
O3	HO3	sing	0.97Å	0.95Å
C4	C4A	sing	1.48Å	1.44Å
C4	C5	doub	1.40Å	1.42Å	Aromatic
C4A	N	doub	1.29Å	1.28Å
C4A	H4A	sing	1.08Å	1.10Å
C5	C6	sing	1.38Å	1.36Å	Aromatic
C5	C5A	sing	1.51Å	1.56Å
C6	H6	sing	1.08Å	1.10Å
C5A	OP4	sing	1.43Å	1.42Å
C5A	H5A1	sing	1.09Å	1.12Å
C5A	H5A2	sing	1.09Å	1.12Å
OP4	P	sing	1.61Å	1.59Å
P	OP1	doub	1.61Å	1.48Å
P	OP2	sing	1.61Å	1.56Å
P	OP3	sing	1.48Å	1.46Å
OP2	HOP2	sing	0.97Å	0.95Å
OP3	HOP3	sing	4.48Å	0.95Å
N	CA	sing	1.46Å	1.33Å
CA	CB	sing	1.53Å	1.54Å
CA	C	sing	1.51Å	1.56Å
CA	HA	sing	1.09Å	1.12Å
CB	CG	sing	1.51Å	1.50Å
CB	HB1	sing	1.09Å	1.12Å
CB	HB2	sing	1.09Å	1.12Å
CG	OD1	doub	1.34Å	1.22Å
CG	OD2	sing	1.21Å	1.31Å
OD2	HD2	sing	3.11Å	0.95Å
C	O	doub	1.34Å	1.22Å
C	OXT	sing	1.21Å	1.31Å
OXT	HXT	sing	4.43Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	123.8°	122.2°
C2	N1	HN1	118.6°	118.9°
N1	C2	C2A	118.7°	119.6°
N1	C2	C3	117.5°	120.8°
C6	N1	HN1	117.6°	118.9°
N1	C6	C5	119.4°	121.0°
N1	C6	H6	119.4°	119.5°
C2A	C2	C3	123.7°	119.6°
C2	C2A	H2A1	118.7°	109.5°
C2	C2A	H2A2	108.8°	109.5°
C2	C2A	H2A3	108.9°	109.4°
C2	C3	O3	115.8°	120.6°
C2	C3	C4	121.4°	118.8°
H2A1	C2A	H2A2	108.9°	109.5°
H2A1	C2A	H2A3	108.9°	109.4°
H2A2	C2A	H2A3	101.2°	109.5°
O3	C3	C4	122.8°	120.6°
C3	O3	HO3	115.8°	106.8°
C3	C4	C4A	120.0°	121.0°
C3	C4	C5	116.8°	118.1°
C4A	C4	C5	123.2°	120.9°
C4	C4A	N	116.0°	120.0°
C4	C4A	H4A	127.4°	120.0°
C4	C5	C6	121.1°	119.1°
C4	C5	C5A	120.5°	120.5°
N	C4A	H4A	116.6°	120.0°
C4A	N	CA	125.1°	120.0°
C6	C5	C5A	117.9°	120.5°
C5	C6	H6	121.2°	119.5°
C5	C5A	OP4	113.2°	109.4°
C5	C5A	H5A1	110.9°	109.4°
C5	C5A	H5A2	110.9°	109.5°
OP4	C5A	H5A1	110.8°	109.4°
OP4	C5A	H5A2	110.8°	109.5°
C5A	OP4	P	120.6°	106.8°
H5A1	C5A	H5A2	99.4°	109.5°
OP4	P	OP1	108.7°	109.5°
OP4	P	OP2	107.3°	109.5°
OP4	P	OP3	103.3°	109.5°
OP1	P	OP2	109.0°	109.5°
OP1	P	OP3	116.9°	109.5°
OP2	P	OP3	111.1°	109.4°
P	OP2	HOP2	107.3°	106.7°
P	OP3	HOP3	103.3°	77.1°
N	CA	CB	124.2°	109.5°
N	CA	C	122.8°	109.5°
N	CA	HA	18.1°	109.5°
CB	CA	C	113.0°	109.4°
CB	CA	HA	116.0°	109.5°
CA	CB	CG	112.6°	109.5°
CA	CB	HB1	111.1°	109.5°
CA	CB	HB2	111.1°	109.5°
C	CA	HA	128.3°	109.5°
CA	C	O	121.8°	120.0°
CA	C	OXT	115.3°	120.0°
CG	CB	HB1	111.1°	109.5°
CG	CB	HB2	111.1°	109.4°
CB	CG	OD1	122.6°	120.0°
CB	CG	OD2	113.5°	120.0°
HB1	CB	HB2	99.3°	109.5°
OD1	CG	OD2	123.9°	120.0°
CG	OD2	HD2	113.5°	128.6°
O	C	OXT	122.9°	120.0°
C	OXT	HXT	115.4°	75.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	HN1	180.0°	180.0°
N1	C2	C2A	C3	178.9°	179.8°
N1	C2	C2A	H2A1	180.0°	89.9°
N1	C2	C2A	H2A2	54.7°	150.0°
N1	C2	C2A	H2A3	54.7°	30.0°
N1	C2	C3	O3	178.8°	180.0°
N1	C2	C3	C4	0.3°	0.5°
C2	N1	C6	C5	1.9°	0.1°
C2	N1	C6	H6	178.1°	179.9°
C6	N1	C2	C2A	179.2°	180.0°
C6	N1	C2	C3	0.2°	0.2°
N1	C6	C5	C4	3.2°	0.0°
N1	C6	C5	H6	180.0°	180.0°
N1	C6	C5	C5A	175.4°	180.0°
HN1	N1	C2	C2A	0.8°	0.0°
HN1	N1	C2	C3	179.8°	179.7°
HN1	N1	C6	C5	178.0°	180.0°
HN1	N1	C6	H6	2.0°	0.0°
C2	C2A	H2A1	H2A2	125.2°	120.0°
C2	C2A	H2A1	H2A3	125.2°	119.9°
C2	C2A	H2A2	H2A3	114.6°	120.0°
C2A	C2	C3	O3	0.1°	0.2°
C2A	C2	C3	C4	178.6°	179.7°
C3	C2	C2A	H2A1	1.1°	90.3°
C3	C2	C2A	H2A2	126.4°	29.8°
C3	C2	C2A	H2A3	124.2°	149.8°
C2	C3	O3	C4	178.5°	179.4°
C2	C3	O3	HO3	180.0°	90.5°
C2	C3	C4	C4A	179.8°	179.8°
C2	C3	C4	C5	0.9°	0.5°
H2A1	C2A	H2A2	H2A3	114.6°	120.0°
O3	C3	C4	C4A	1.3°	0.3°
O3	C3	C4	C5	177.5°	180.0°
C4	C3	O3	HO3	1.4°	90.1°
C3	C4	C4A	C5	178.8°	179.7°
C3	C4	C4A	N	26.4°	0.3°
C3	C4	C4A	H4A	153.6°	179.7°
C3	C4	C5	C6	2.7°	0.3°
C3	C4	C5	C5A	174.7°	179.7°
C4	C4A	N	H4A	180.0°	180.0°
C4A	C4	C5	C6	178.5°	180.0°
C4A	C4	C5	C5A	6.5°	0.0°
C4	C4A	N	CA	146.7°	180.0°
C5	C4	C4A	N	154.8°	180.0°
C5	C4	C4A	H4A	25.2°	0.0°
C4	C5	C6	C5A	172.3°	180.0°
C4	C5	C6	H6	176.8°	180.0°
C4	C5	C5A	OP4	67.3°	180.0°
C4	C5	C5A	H5A1	167.4°	60.0°
C4	C5	C5A	H5A2	57.9°	60.0°
C4A	N	CA	CB	0.1°	120.1°
C4A	N	CA	C	177.8°	120.0°
C4A	N	CA	HA	68.5°	0.0°
H4A	C4A	N	CA	33.3°	0.0°
C6	C5	C5A	OP4	120.4°	0.0°
C6	C5	C5A	H5A1	4.9°	119.9°
C6	C5	C5A	H5A2	114.4°	120.0°
C5A	C5	C6	H6	4.6°	0.0°
C5	C5A	OP4	H5A1	125.3°	119.9°
C5	C5A	OP4	H5A2	125.3°	120.0°
C5	C5A	H5A1	H5A2	116.8°	120.0°
C5	C5A	OP4	P	166.5°	180.0°
OP4	C5A	H5A1	H5A2	116.6°	120.1°
C5A	OP4	P	OP1	124.5°	175.0°
C5A	OP4	P	OP2	117.8°	65.0°
C5A	OP4	P	OP3	0.3°	55.0°
H5A1	C5A	OP4	P	41.2°	60.1°
H5A2	C5A	OP4	P	68.2°	60.0°
OP4	P	OP1	OP2	116.6°	120.0°
OP4	P	OP1	OP3	116.4°	120.0°
OP4	P	OP2	OP3	112.2°	120.0°
OP4	P	OP2	HOP2	180.0°	60.0°
OP4	P	OP3	HOP3	180.0°	37.8°
OP1	P	OP2	OP3	130.2°	120.0°
OP1	P	OP2	HOP2	62.4°	60.0°
OP1	P	OP3	HOP3	60.7°	157.9°
OP2	P	OP3	HOP3	65.3°	82.2°
OP3	P	OP2	HOP2	67.8°	180.0°
N	CA	CB	C	178.1°	120.0°
N	CA	CB	HA	18.7°	120.0°
N	CA	C	HA	21.2°	120.1°
N	CA	CB	CG	97.3°	65.0°
N	CA	CB	HB1	137.5°	55.0°
N	CA	CB	HB2	28.0°	175.0°
N	CA	C	O	33.8°	180.0°
N	CA	C	OXT	148.0°	0.1°
CB	CA	C	HA	160.7°	120.0°
CA	CB	CG	HB1	125.3°	120.0°
CA	CB	CG	HB2	125.3°	120.0°
CA	CB	HB1	HB2	116.9°	120.0°
CA	CB	CG	OD1	38.0°	180.0°
CA	CB	CG	OD2	143.5°	0.0°
CB	CA	C	O	144.3°	60.0°
CB	CA	C	OXT	34.0°	120.0°
C	CA	CB	CG	80.8°	175.0°
C	CA	CB	HB1	44.5°	65.0°
C	CA	CB	HB2	153.9°	55.0°
CA	C	O	OXT	178.1°	179.9°
CA	C	OXT	HXT	180.0°	20.0°
HA	CA	CB	CG	116.0°	55.0°
HA	CA	CB	HB1	118.7°	175.0°
HA	CA	CB	HB2	9.3°	65.0°
HA	CA	C	O	55.1°	60.0°
HA	CA	C	OXT	126.7°	120.0°
CG	CB	HB1	HB2	117.0°	120.0°
CB	CG	OD1	OD2	178.4°	179.9°
CB	CG	OD2	HD2	180.0°	33.1°
HB1	CB	CG	OD1	87.3°	59.9°
HB1	CB	CG	OD2	91.2°	120.0°
HB2	CB	CG	OD1	163.2°	60.1°
HB2	CB	CG	OD2	18.3°	120.0°
OD1	CG	OD2	HD2	1.5°	146.8°
O	C	OXT	HXT	1.8°	160.0°

Definition date:	1999-07-08
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1MAP