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Summary Geometry Related PDB entries

QXE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	S	doub	1.42Å	1.44Å
O2	C2	sing	1.43Å	1.43Å
S	C	sing	1.83Å	1.72Å
S	C3	sing	1.83Å	1.79Å
S	O1	doub	1.42Å	1.44Å
C	C1	sing	1.54Å	1.52Å
C3	C2	sing	1.55Å	1.51Å
C2	C1	sing	1.54Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
O2	H6	sing	0.97Å	0.95Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	S	C	110.2°	109.4°
O	S	C3	110.2°	109.3°
O	S	O1	117.6°	119.8°
O2	C2	C3	111.1°	110.1°
O2	C2	C1	110.9°	110.0°
O2	C2	H3	110.4°	110.1°
C2	O2	H6	109.5°	114.0°
C	S	C3	96.4°	97.0°
C	S	O1	110.1°	109.4°
S	C	C1	104.5°	105.2°
S	C	H7	110.7°	110.2°
S	C	H8	110.7°	110.4°
C3	S	O1	110.3°	109.5°
S	C3	C2	105.4°	102.6°
S	C3	H4	110.5°	110.8°
S	C3	H5	110.5°	110.9°
C	C1	C2	104.2°	108.6°
C	C1	H1	110.8°	109.6°
C	C1	H2	110.7°	109.6°
C1	C	H7	110.7°	110.3°
C1	C	H8	110.7°	110.3°
C3	C2	C1	105.9°	106.6°
C3	C2	H3	109.2°	110.0°
C2	C3	H4	110.5°	110.8°
C2	C3	H5	110.5°	110.8°
C2	C1	H1	110.8°	109.7°
C2	C1	H2	110.8°	109.6°
C1	C2	H3	109.2°	110.0°
H1	C1	H2	109.5°	109.6°
H4	C3	H5	109.4°	110.7°
H7	C	H8	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	S	C	C3	114.3°	113.4°
O	S	C	O1	131.3°	133.1°
O	S	C3	O1	131.5°	133.1°
O	S	C	C1	138.2°	111.2°
O	S	C3	C2	110.0°	136.6°
O	S	C3	H4	9.4°	105.1°
O	S	C3	H5	130.6°	18.3°
O	S	C	H7	102.6°	7.7°
O	S	C	H8	19.0°	129.7°
O2	C2	C3	S	88.7°	161.7°
O2	C2	C1	C	70.6°	166.5°
O2	C2	C3	C1	120.5°	119.3°
O2	C2	C3	H3	122.0°	121.5°
O2	C2	C1	H3	121.8°	121.4°
O2	C2	C1	H1	170.2°	46.6°
O2	C2	C1	H2	48.5°	73.8°
O2	C2	C3	H4	30.6°	80.0°
O2	C2	C3	H5	151.9°	43.3°
C	S	C3	O1	114.2°	113.4°
S	C	C1	H7	119.2°	118.8°
S	C	C1	H8	119.2°	119.1°
C	S	C3	C2	4.4°	23.2°
S	C	C1	C2	45.7°	27.9°
S	C	C1	H1	73.5°	91.9°
S	C	C1	H2	164.8°	147.7°
C	S	C3	H4	123.7°	141.5°
C	S	C3	H5	115.0°	95.1°
S	C	H7	H8	122.3°	122.1°
C3	S	C	C1	23.9°	2.1°
S	C3	C2	H4	119.3°	118.3°
S	C3	C2	H5	119.4°	118.4°
S	C3	C2	C1	31.8°	42.4°
S	C3	C2	H3	149.3°	76.8°
S	C3	H4	H5	121.9°	123.5°
C3	S	C	H7	143.1°	121.1°
C3	S	C	H8	95.3°	116.9°
O1	S	C	C1	90.4°	115.7°
O1	S	C3	C2	118.6°	90.2°
O1	S	C3	H4	122.1°	28.1°
O1	S	C3	H5	0.8°	151.4°
O1	S	C	H7	28.8°	125.4°
O1	S	C	H8	150.4°	3.3°
C	C1	C2	C3	50.1°	47.1°
C	C1	C2	H1	119.1°	119.8°
C	C1	C2	H2	119.1°	119.7°
C	C1	H1	H2	122.4°	120.3°
C	C1	C2	H3	167.6°	72.1°
C1	C	H7	H8	122.3°	122.1°
C3	C2	C1	H3	117.5°	119.3°
C3	C2	C1	H1	69.1°	72.7°
C3	C2	C1	H2	169.2°	166.9°
C2	C3	H4	H5	121.9°	123.3°
C3	C2	O2	H6	180.0°	62.8°
C2	C1	H1	H2	122.5°	120.4°
C1	C2	C3	H4	151.1°	160.7°
C1	C2	C3	H5	87.6°	76.0°
C1	C2	O2	H6	62.4°	180.0°
C2	C1	C	H7	164.9°	146.8°
C2	C1	C	H8	73.5°	91.1°
H1	C1	C2	H3	48.4°	168.0°
H1	C1	C	H7	45.7°	26.9°
H1	C1	C	H8	167.3°	149.0°
H2	C1	C2	H3	73.3°	47.6°
H2	C1	C	H7	76.0°	93.5°
H2	C1	C	H8	45.6°	28.6°
H3	C2	C3	H4	91.4°	41.5°
H3	C2	C3	H5	29.9°	164.7°
H3	C2	O2	H6	58.7°	58.6°

249697

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