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Summary Geometry Related PDB entries

DTT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C1	sing	1.81Å	1.83Å
S1	HS1	sing	1.34Å	0.95Å
C1	C2	sing	1.53Å	1.52Å
C1	H11	sing	1.09Å	1.12Å
C1	H12	sing	1.09Å	1.12Å
C2	O2	sing	1.43Å	1.42Å
C2	C3	sing	1.53Å	1.57Å
C2	H2	sing	1.09Å	1.11Å
O2	HO2	sing	0.97Å	0.95Å
C3	O3	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.54Å
C3	H3	sing	1.09Å	1.12Å
O3	HO3	sing	0.97Å	0.95Å
C4	S4	sing	1.81Å	1.86Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.11Å
S4	HS2	sing	1.34Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	S1	HS1	117.0°	100.0°
S1	C1	C2	117.1°	109.5°
S1	C1	H11	109.5°	109.4°
S1	C1	H12	109.5°	109.5°
C2	C1	H11	109.5°	109.4°
C2	C1	H12	109.5°	109.5°
C1	C2	O2	105.0°	109.5°
C1	C2	C3	114.0°	109.5°
C1	C2	H2	109.2°	109.4°
H11	C1	H12	100.6°	109.5°
O2	C2	C3	108.4°	109.5°
O2	C2	H2	114.7°	109.5°
C2	O2	HO2	104.9°	106.8°
C3	C2	H2	105.7°	109.4°
C2	C3	O3	107.0°	109.5°
C2	C3	C4	113.3°	109.5°
C2	C3	H3	107.2°	109.5°
O3	C3	C4	104.6°	109.5°
O3	C3	H3	115.5°	109.5°
C3	O3	HO3	107.0°	106.8°
C4	C3	H3	109.4°	109.4°
C3	C4	S4	120.4°	109.5°
C3	C4	H41	108.3°	109.5°
C3	C4	H42	108.3°	109.5°
S4	C4	H41	108.2°	109.4°
S4	C4	H42	108.3°	109.5°
C4	S4	HS2	120.4°	100.0°
H41	C4	H42	101.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C1	C2	H11	125.3°	120.0°
S1	C1	C2	H12	125.3°	120.0°
S1	C1	H11	H12	115.2°	120.0°
S1	C1	C2	O2	78.5°	60.0°
S1	C1	C2	C3	163.0°	180.0°
S1	C1	C2	H2	44.9°	60.1°
HS1	S1	C1	C2	180.0°	180.0°
HS1	S1	C1	H11	54.7°	60.0°
HS1	S1	C1	H12	54.7°	60.0°
C2	C1	H11	H12	115.2°	120.0°
C1	C2	O2	C3	122.2°	120.1°
C1	C2	O2	H2	119.9°	120.0°
C1	C2	C3	H2	120.0°	119.9°
C1	C2	O2	HO2	180.0°	60.1°
C1	C2	C3	O3	135.9°	60.0°
C1	C2	C3	C4	109.3°	180.0°
C1	C2	C3	H3	11.5°	60.0°
H11	C1	C2	O2	156.2°	60.0°
H11	C1	C2	C3	37.7°	60.0°
H11	C1	C2	H2	80.4°	180.0°
H12	C1	C2	O2	46.7°	180.0°
H12	C1	C2	C3	71.8°	60.0°
H12	C1	C2	H2	170.2°	60.0°
O2	C2	C3	H2	123.5°	120.0°
O2	C2	C3	O3	19.4°	60.0°
O2	C2	C3	C4	134.2°	60.0°
O2	C2	C3	H3	105.0°	180.0°
C3	C2	O2	HO2	57.7°	60.0°
C2	C3	O3	C4	120.5°	120.0°
C2	C3	O3	H3	119.2°	120.0°
C2	C3	C4	H3	119.5°	120.0°
C2	C3	O3	HO3	180.0°	60.0°
C2	C3	C4	S4	57.4°	180.0°
C2	C3	C4	H41	177.4°	60.0°
C2	C3	C4	H42	67.9°	60.0°
H2	C2	O2	HO2	60.2°	180.0°
H2	C2	C3	O3	104.1°	180.0°
H2	C2	C3	C4	10.6°	60.0°
H2	C2	C3	H3	131.5°	60.0°
O3	C3	C4	H3	124.3°	120.0°
O3	C3	C4	S4	173.6°	60.0°
O3	C3	C4	H41	61.2°	60.0°
O3	C3	C4	H42	48.3°	180.0°
C4	C3	O3	HO3	59.5°	60.0°
C3	C4	S4	H41	125.2°	120.0°
C3	C4	S4	H42	125.3°	120.0°
C3	C4	H41	H42	114.0°	120.0°
C3	C4	S4	HS2	180.0°	180.0°
H3	C3	O3	HO3	60.8°	180.0°
H3	C3	C4	S4	62.1°	60.1°
H3	C3	C4	H41	63.1°	180.0°
H3	C3	C4	H42	172.6°	60.0°
S4	C4	H41	H42	113.9°	120.0°
H41	C4	S4	HS2	54.7°	60.0°
H42	C4	S4	HS2	54.7°	60.0°

246704

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