KST

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	doub	1.22Å	1.25Å
C9	C8	sing	1.46Å	1.49Å
C9	O1	sing	1.35Å	1.25Å
O1	HO1	sing	0.97Å	0.95Å
C8	S	sing	1.76Å	1.74Å	Aromatic
C8	C7	doub	1.37Å	1.39Å	Aromatic
S	C6	sing	1.71Å	1.74Å	Aromatic
C6	C5	doub	1.34Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C5	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C5	N1	sing	1.41Å	1.46Å
N1	C4	sing	1.46Å	1.48Å
N1	HN1	sing	0.97Å	1.00Å
C4	C3	sing	1.53Å	1.55Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C3	C2	sing	1.53Å	1.53Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C2	C1	sing	1.53Å	1.54Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C1	CA	sing	1.53Å	1.54Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
CA	C	sing	1.51Å	1.56Å
CA	N	sing	1.47Å	1.46Å
CA	HA	sing	1.09Å	1.10Å
N	HN1A	sing	1.01Å	1.00Å
N	HN2	sing	1.01Å	1.00Å
C	O	doub	1.21Å	1.38Å
C	OXT	sing	1.34Å	1.23Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C9	C8	122.3°	120.0°
O2	C9	O1	121.5°	120.0°
C8	C9	O1	116.2°	119.9°
C9	C8	S	121.1°	125.4°
C9	C8	C7	130.5°	125.4°
C9	O1	HO1	109.5°	113.9°
S	C8	C7	108.4°	109.2°
C8	S	C6	96.9°	91.6°
C8	C7	C5	111.4°	113.2°
C8	C7	H7	124.3°	123.4°
S	C6	C5	103.5°	111.0°
S	C6	H6	128.3°	124.5°
C5	C6	H6	128.2°	124.5°
C6	C5	C7	119.9°	115.0°
C6	C5	N1	124.2°	122.5°
C5	C7	H7	124.3°	123.4°
C7	C5	N1	115.9°	122.5°
C5	N1	C4	118.6°	120.0°
C5	N1	HN1	106.5°	120.0°
C4	N1	HN1	106.5°	119.9°
N1	C4	C3	110.7°	109.5°
N1	C4	H41	109.1°	109.5°
N1	C4	H42	108.8°	109.5°
C3	C4	H41	109.0°	109.4°
C3	C4	H42	108.8°	109.5°
C4	C3	C2	114.4°	109.5°
C4	C3	H31	107.8°	109.4°
C4	C3	H32	106.7°	109.5°
H41	C4	H42	110.4°	109.4°
C2	C3	H31	107.8°	109.5°
C2	C3	H32	106.7°	109.5°
C3	C2	C1	110.8°	109.5°
C3	C2	H21	109.0°	109.5°
C3	C2	H22	108.8°	109.5°
H31	C3	H32	113.5°	109.5°
C1	C2	H21	109.1°	109.4°
C1	C2	H22	108.7°	109.5°
C2	C1	CA	115.1°	109.5°
C2	C1	H11	107.6°	109.4°
C2	C1	H12	106.3°	109.5°
H21	C2	H22	110.5°	109.5°
CA	C1	H11	107.6°	109.5°
CA	C1	H12	106.3°	109.5°
C1	CA	C	110.2°	109.4°
C1	CA	N	114.3°	109.5°
C1	CA	HA	105.8°	109.5°
H11	C1	H12	114.0°	109.5°
C	CA	N	110.1°	109.4°
C	CA	HA	110.4°	109.5°
CA	C	O	117.4°	120.0°
CA	C	OXT	118.8°	120.0°
N	CA	HA	105.9°	109.5°
CA	N	HN1A	109.5°	111.0°
CA	N	HN2	109.5°	111.0°
HN1A	N	HN2	109.5°	110.9°
O	C	OXT	123.8°	120.0°
C	OXT	HXT	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	C8	O1	179.6°	179.6°
O2	C9	O1	HO1	0.0°	0.1°
O2	C9	C8	S	1.4°	180.0°
O2	C9	C8	C7	178.7°	0.2°
C8	C9	O1	HO1	179.6°	179.7°
C9	C8	S	C7	179.9°	179.8°
C9	C8	S	C6	179.7°	180.0°
C9	C8	C7	C5	179.9°	179.8°
C9	C8	C7	H7	0.1°	0.0°
O1	C9	C8	S	178.3°	0.3°
O1	C9	C8	C7	1.7°	179.4°
C8	S	C6	C5	0.3°	0.0°
C8	S	C6	H6	179.6°	180.0°
S	C8	C7	C5	0.1°	0.4°
S	C8	C7	H7	179.9°	179.7°
C7	C8	S	C6	0.3°	0.2°
C8	C7	C5	C6	0.2°	0.4°
C8	C7	C5	H7	180.0°	179.9°
C8	C7	C5	N1	179.4°	179.8°
S	C6	C5	H6	180.0°	180.0°
S	C6	C5	C7	0.4°	0.2°
S	C6	C5	N1	179.2°	180.0°
C6	C5	C7	N1	179.6°	179.8°
C6	C5	C7	H7	179.8°	179.7°
C6	C5	N1	C4	10.8°	0.0°
C6	C5	N1	HN1	109.2°	180.0°
H6	C6	C5	C7	179.6°	179.8°
H6	C6	C5	N1	0.8°	0.0°
C7	C5	N1	C4	169.6°	179.7°
C7	C5	N1	HN1	70.5°	0.3°
H7	C7	C5	N1	0.6°	0.1°
C5	N1	C4	HN1	120.0°	180.0°
C5	N1	C4	C3	159.2°	180.0°
C5	N1	C4	H41	80.8°	60.0°
C5	N1	C4	H42	39.7°	60.0°
N1	C4	C3	H41	120.0°	120.0°
N1	C4	C3	H42	119.5°	120.0°
N1	C4	H41	H42	119.5°	120.0°
N1	C4	C3	C2	177.8°	180.0°
N1	C4	C3	H31	62.2°	60.0°
N1	C4	C3	H32	60.0°	60.0°
HN1	N1	C4	C3	39.2°	0.0°
HN1	N1	C4	H41	159.2°	120.0°
HN1	N1	C4	H42	80.3°	120.0°
C3	C4	H41	H42	119.5°	119.9°
C4	C3	C2	H31	120.0°	119.9°
C4	C3	C2	H32	117.8°	120.0°
C4	C3	H31	H32	117.9°	120.0°
C4	C3	C2	C1	169.0°	180.0°
C4	C3	C2	H21	70.9°	60.1°
C4	C3	C2	H22	49.6°	60.0°
H41	C4	C3	C2	57.8°	60.0°
H41	C4	C3	H31	177.8°	180.0°
H41	C4	C3	H32	60.0°	60.1°
H42	C4	C3	C2	62.7°	59.9°
H42	C4	C3	H31	57.3°	60.0°
H42	C4	C3	H32	179.5°	NaN°
C2	C3	H31	H32	118.0°	120.1°
C3	C2	C1	H21	120.0°	120.0°
C3	C2	C1	H22	119.5°	120.1°
C3	C2	H21	H22	119.5°	120.1°
C3	C2	C1	CA	71.8°	180.0°
C3	C2	C1	H11	168.2°	60.0°
C3	C2	C1	H12	45.6°	59.9°
H31	C3	C2	C1	49.1°	60.1°
H31	C3	C2	H21	169.1°	NaN°
H31	C3	C2	H22	70.4°	60.0°
H32	C3	C2	C1	73.2°	60.0°
H32	C3	C2	H21	46.8°	60.0°
H32	C3	C2	H22	167.4°	180.0°
C1	C2	H21	H22	119.5°	120.0°
C2	C1	CA	H11	120.0°	119.9°
C2	C1	CA	H12	117.4°	120.0°
C2	C1	H11	H12	117.7°	120.0°
C2	C1	CA	C	141.2°	175.0°
C2	C1	CA	N	94.2°	65.0°
C2	C1	CA	HA	21.9°	55.0°
H21	C2	C1	CA	48.2°	60.0°
H21	C2	C1	H11	71.8°	180.0°
H21	C2	C1	H12	165.6°	60.0°
H22	C2	C1	CA	168.8°	59.9°
H22	C2	C1	H11	48.8°	60.0°
H22	C2	C1	H12	73.8°	NaN°
CA	C1	H11	H12	117.7°	120.1°
C1	CA	C	N	127.0°	120.0°
C1	CA	C	HA	116.5°	120.0°
C1	CA	N	HA	116.1°	120.0°
C1	CA	N	HN1A	81.2°	59.9°
C1	CA	N	HN2	38.9°	63.9°
C1	CA	C	O	81.1°	100.0°
C1	CA	C	OXT	98.3°	80.1°
H11	C1	CA	C	21.2°	55.1°
H11	C1	CA	N	145.8°	175.0°
H11	C1	CA	HA	98.1°	64.9°
H12	C1	CA	C	101.4°	65.0°
H12	C1	CA	N	23.2°	55.0°
H12	C1	CA	HA	139.3°	175.0°
C	CA	N	HA	119.3°	120.0°
C	CA	N	HN1A	43.5°	60.0°
C	CA	N	HN2	163.5°	176.1°
CA	C	O	OXT	179.4°	179.9°
CA	C	OXT	HXT	179.3°	180.0°
CA	N	HN1A	HN2	120.0°	123.9°
N	CA	C	O	45.9°	20.0°
N	CA	C	OXT	134.7°	160.0°
HA	CA	N	HN1A	162.8°	179.9°
HA	CA	N	HN2	77.2°	56.1°
HA	CA	C	O	162.4°	140.0°
HA	CA	C	OXT	18.2°	39.9°
O	C	OXT	HXT	0.0°	0.1°

Definition date:	2007-06-12
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB