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Summary Geometry Related PDB entries

DTO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O1	sing	1.52Å	1.69Å
S1	C1	sing	1.81Å	1.80Å
O1	H1	sing	0.97Å	0.95Å
C1	C2	sing	1.53Å	1.51Å
C1	H12	sing	1.09Å	1.11Å
C1	H11	sing	1.09Å	1.12Å
C2	O2	sing	1.43Å	1.41Å
C2	C3	sing	1.53Å	1.57Å
C2	H2	sing	1.09Å	1.12Å
O2	H2O1	sing	0.97Å	0.95Å
C3	O3	sing	1.43Å	1.46Å
C3	C4	sing	1.53Å	1.58Å
C3	H3	sing	1.09Å	1.12Å
O3	H3O1	sing	0.97Å	0.95Å
C4	S4	sing	1.81Å	1.82Å
C4	H42	sing	1.09Å	1.12Å
C4	H41	sing	1.09Å	1.11Å
S4	H4S	sing	1.34Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	C1	99.5°	100.1°
S1	O1	H1	99.5°	106.8°
S1	C1	C2	116.1°	109.5°
S1	C1	H12	109.8°	109.5°
S1	C1	H11	109.8°	109.5°
C2	C1	H12	109.8°	109.5°
C2	C1	H11	109.8°	109.4°
C1	C2	O2	114.3°	109.5°
C1	C2	C3	114.0°	109.5°
C1	C2	H2	102.7°	109.5°
H12	C1	H11	100.4°	109.4°
O2	C2	C3	109.7°	109.5°
O2	C2	H2	107.6°	109.5°
C2	O2	H2O1	114.3°	106.8°
C3	C2	H2	107.9°	109.5°
C2	C3	O3	106.6°	109.5°
C2	C3	C4	107.7°	109.5°
C2	C3	H3	118.7°	109.4°
O3	C3	C4	123.1°	109.5°
O3	C3	H3	101.4°	109.5°
C3	O3	H3O1	106.6°	106.8°
C4	C3	H3	100.1°	109.5°
C3	C4	S4	114.2°	109.5°
C3	C4	H42	110.5°	109.4°
C3	C4	H41	110.5°	109.4°
S4	C4	H42	110.4°	109.5°
S4	C4	H41	110.5°	109.5°
C4	S4	H4S	114.2°	100.0°
H42	C4	H41	99.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	C1	C2	114.4°	180.0°
O1	S1	C1	H12	10.9°	59.9°
O1	S1	C1	H11	120.4°	60.0°
C1	S1	O1	H1	180.0°	180.0°
S1	C1	C2	H12	125.3°	120.1°
S1	C1	C2	H11	125.3°	120.0°
S1	C1	H12	H11	115.6°	120.0°
S1	C1	C2	O2	31.2°	60.0°
S1	C1	C2	C3	158.6°	180.0°
S1	C1	C2	H2	85.0°	60.0°
C2	C1	H12	H11	115.6°	119.9°
C1	C2	O2	C3	129.5°	120.0°
C1	C2	O2	H2	113.3°	120.0°
C1	C2	C3	H2	113.3°	120.0°
C1	C2	O2	H2O1	180.0°	60.0°
C1	C2	C3	O3	6.2°	60.0°
C1	C2	C3	C4	127.6°	180.0°
C1	C2	C3	H3	119.7°	60.0°
H12	C1	C2	O2	94.0°	60.1°
H12	C1	C2	C3	33.3°	59.9°
H12	C1	C2	H2	149.7°	179.9°
H11	C1	C2	O2	156.5°	180.0°
H11	C1	C2	C3	76.2°	60.0°
H11	C1	C2	H2	40.3°	60.0°
O2	C2	C3	H2	117.0°	120.0°
O2	C2	C3	O3	135.9°	60.0°
O2	C2	C3	C4	2.0°	60.0°
O2	C2	C3	H3	110.6°	180.0°
C3	C2	O2	H2O1	50.5°	60.0°
C2	C3	O3	C4	125.0°	120.0°
C2	C3	O3	H3	124.8°	120.0°
C2	C3	C4	H3	124.7°	120.0°
C2	C3	O3	H3O1	179.9°	60.0°
C2	C3	C4	S4	174.0°	180.0°
C2	C3	C4	H42	60.8°	60.0°
C2	C3	C4	H41	48.7°	60.0°
H2	C2	O2	H2O1	66.6°	180.0°
H2	C2	C3	O3	107.1°	180.0°
H2	C2	C3	C4	119.0°	60.0°
H2	C2	C3	H3	6.4°	60.0°
O3	C3	C4	H3	110.9°	120.0°
O3	C3	C4	S4	49.5°	60.0°
O3	C3	C4	H42	174.7°	180.0°
O3	C3	C4	H41	75.8°	60.0°
C4	C3	O3	H3O1	55.1°	60.0°
C3	C4	S4	H42	125.2°	120.0°
C3	C4	S4	H41	125.3°	120.0°
C3	C4	H42	H41	116.3°	119.9°
C3	C4	S4	H4S	179.9°	180.0°
H3	C3	O3	H3O1	55.1°	180.0°
H3	C3	C4	S4	61.3°	60.0°
H3	C3	C4	H42	63.9°	60.0°
H3	C3	C4	H41	173.4°	179.9°
S4	C4	H42	H41	116.4°	120.1°
H42	C4	S4	H4S	54.7°	60.0°
H41	C4	S4	H4S	54.8°	60.0°

246704

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