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Summary Geometry Related PDB entries

DTU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C1	sing	1.81Å	1.72Å
S1	H1	sing	1.34Å	0.95Å
C1	C2	sing	1.53Å	1.42Å
C1	H1C1	sing	1.09Å	1.11Å
C1	H1C2	sing	1.09Å	1.11Å
C2	O2	sing	1.43Å	1.36Å
C2	C3	sing	1.53Å	1.44Å
C2	H2	sing	1.09Å	1.12Å
O2	HA	sing	0.97Å	0.95Å
C3	O3	sing	1.43Å	1.10Å
C3	C4	sing	1.53Å	1.44Å
C3	H3	sing	1.09Å	1.12Å
O3	HB	sing	0.97Å	0.95Å
C4	S4	sing	1.81Å	1.76Å
C4	H4C1	sing	1.09Å	1.12Å
C4	H4C2	sing	1.09Å	1.11Å
S4	H4	sing	1.34Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	S1	H1	95.4°	100.0°
S1	C1	C2	95.3°	109.5°
S1	C1	H1C1	117.7°	109.5°
S1	C1	H1C2	117.7°	109.4°
C2	C1	H1C1	117.7°	109.5°
C2	C1	H1C2	117.7°	109.4°
C1	C2	O2	104.2°	109.5°
C1	C2	C3	114.9°	109.5°
C1	C2	H2	109.2°	109.5°
H1C1	C1	H1C2	92.6°	109.5°
O2	C2	C3	109.8°	109.5°
O2	C2	H2	109.2°	109.4°
C2	O2	HA	104.2°	106.8°
C3	C2	H2	109.3°	109.4°
C2	C3	O3	117.0°	109.5°
C2	C3	C4	114.6°	109.5°
C2	C3	H3	106.6°	109.4°
O3	C3	C4	104.8°	109.5°
O3	C3	H3	106.6°	109.4°
C3	O3	HB	117.0°	106.8°
C4	C3	H3	106.6°	109.5°
C3	C4	S4	92.1°	109.5°
C3	C4	H4C1	119.1°	109.4°
C3	C4	H4C2	119.1°	109.5°
S4	C4	H4C1	119.1°	109.4°
S4	C4	H4C2	119.1°	109.5°
C4	S4	H4	92.1°	100.0°
H4C1	C4	H4C2	91.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C1	C2	H1C1	125.3°	120.0°
S1	C1	C2	H1C2	125.3°	120.0°
S1	C1	H1C1	H1C2	123.4°	120.0°
S1	C1	C2	O2	102.7°	59.9°
S1	C1	C2	C3	137.1°	180.0°
S1	C1	C2	H2	13.9°	60.0°
H1	S1	C1	C2	180.0°	179.9°
H1	S1	C1	H1C1	54.7°	59.9°
H1	S1	C1	H1C2	54.8°	60.1°
C2	C1	H1C1	H1C2	123.3°	120.0°
C1	C2	O2	C3	123.6°	120.1°
C1	C2	O2	H2	116.6°	120.0°
C1	C2	C3	H2	123.2°	120.1°
C1	C2	O2	HA	180.0°	60.0°
C1	C2	C3	O3	88.3°	59.9°
C1	C2	C3	C4	148.4°	180.0°
C1	C2	C3	H3	30.8°	59.9°
H1C1	C1	C2	O2	132.0°	179.9°
H1C1	C1	C2	C3	11.8°	60.0°
H1C1	C1	C2	H2	111.3°	60.0°
H1C2	C1	C2	O2	22.6°	60.0°
H1C2	C1	C2	C3	97.6°	60.0°
H1C2	C1	C2	H2	139.2°	180.0°
O2	C2	C3	H2	119.7°	119.9°
O2	C2	C3	O3	154.6°	180.0°
O2	C2	C3	C4	31.3°	59.9°
O2	C2	C3	H3	86.3°	60.1°
C3	C2	O2	HA	56.4°	60.0°
C2	C3	O3	C4	128.2°	120.1°
C2	C3	O3	H3	119.1°	119.9°
C2	C3	C4	H3	117.6°	120.0°
C2	C3	O3	HB	180.0°	60.0°
C2	C3	C4	S4	90.5°	180.0°
C2	C3	C4	H4C1	34.7°	60.0°
C2	C3	C4	H4C2	144.2°	60.0°
H2	C2	O2	HA	63.4°	179.9°
H2	C2	C3	O3	34.8°	60.1°
H2	C2	C3	C4	88.4°	59.9°
H2	C2	C3	H3	153.9°	NaN°
O3	C3	C4	H3	112.8°	120.0°
O3	C3	C4	S4	139.9°	59.9°
O3	C3	C4	H4C1	94.9°	60.0°
O3	C3	C4	H4C2	14.6°	179.9°
C4	C3	O3	HB	51.8°	60.0°
C3	C4	S4	H4C1	125.3°	119.9°
C3	C4	S4	H4C2	125.3°	120.0°
C3	C4	H4C1	H4C2	124.5°	120.0°
C3	C4	S4	H4	180.0°	179.9°
H3	C3	O3	HB	60.9°	179.9°
H3	C3	C4	S4	27.1°	60.0°
H3	C3	C4	H4C1	152.4°	180.0°
H3	C3	C4	H4C2	98.2°	60.0°
S4	C4	H4C1	H4C2	124.5°	120.0°
H4C1	C4	S4	H4	54.7°	60.1°
H4C2	C4	S4	H4	54.8°	59.9°

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