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Summary Geometry Related PDB entries

SS2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.43Å	1.43Å
O1	HO1	sing	0.97Å	0.95Å
C1	C2	sing	1.51Å	1.49Å
C1	C8	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.12Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	C7	doub	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	H7	sing	1.08Å	1.10Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.12Å
C8	H83	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	HO1	109.5°	106.8°
O1	C1	C2	109.5°	109.4°
O1	C1	C8	109.5°	109.5°
O1	C1	H1	110.0°	109.4°
C2	C1	C8	111.2°	109.5°
C2	C1	H1	108.4°	109.4°
C1	C2	C3	120.7°	120.0°
C1	C2	C7	120.0°	120.0°
C8	C1	H1	108.2°	109.5°
C1	C8	H81	109.6°	109.5°
C1	C8	H82	112.2°	109.4°
C1	C8	H83	112.2°	109.5°
C3	C2	C7	119.3°	120.0°
C2	C3	C4	120.5°	120.0°
C2	C3	H3	119.9°	120.0°
C2	C7	C6	120.3°	120.0°
C2	C7	H7	119.7°	120.0°
C4	C3	H3	119.7°	120.0°
C3	C4	C5	119.8°	120.0°
C3	C4	H4	120.1°	120.0°
C5	C4	H4	120.1°	120.0°
C4	C5	C6	119.6°	120.0°
C4	C5	H5	120.3°	120.0°
C6	C5	H5	120.1°	120.0°
C5	C6	C7	120.4°	120.0°
C5	C6	H6	119.8°	120.0°
C7	C6	H6	119.8°	120.0°
C6	C7	H7	119.9°	120.0°
H81	C8	H82	112.2°	109.5°
H81	C8	H83	112.1°	109.5°
H82	C8	H83	98.2°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C8	121.2°	120.0°
O1	C1	C2	H1	120.0°	119.9°
O1	C1	C8	H1	119.9°	120.0°
O1	C1	C2	C3	131.8°	39.8°
O1	C1	C2	C7	47.8°	140.0°
O1	C1	C8	H81	180.0°	180.0°
O1	C1	C8	H82	54.7°	60.0°
O1	C1	C8	H83	54.7°	60.0°
HO1	O1	C1	C2	179.9°	180.0°
HO1	O1	C1	C8	57.8°	60.0°
HO1	O1	C1	H1	61.1°	60.0°
C2	C1	C8	H1	118.9°	120.0°
C1	C2	C3	C7	179.6°	179.8°
C1	C2	C3	C4	179.8°	179.8°
C1	C2	C3	H3	0.3°	0.2°
C1	C2	C7	C6	179.8°	180.0°
C1	C2	C7	H7	0.2°	0.1°
C2	C1	C8	H81	58.8°	60.0°
C2	C1	C8	H82	66.4°	60.0°
C2	C1	C8	H83	175.9°	180.0°
C8	C1	C2	C3	107.0°	80.3°
C8	C1	C2	C7	73.4°	99.9°
C1	C8	H81	H82	125.3°	120.0°
C1	C8	H81	H83	125.3°	120.1°
C1	C8	H82	H83	118.1°	120.0°
H1	C1	C2	C3	11.8°	159.7°
H1	C1	C2	C7	167.7°	20.1°
H1	C1	C8	H81	60.1°	60.0°
H1	C1	C8	H82	174.7°	180.0°
H1	C1	C8	H83	65.2°	60.0°
C2	C3	C4	H3	180.0°	179.6°
C2	C3	C4	C5	0.1°	0.4°
C2	C3	C4	H4	179.9°	179.8°
C3	C2	C7	C6	0.2°	0.2°
C3	C2	C7	H7	179.8°	179.7°
C7	C2	C3	C4	0.2°	0.4°
C7	C2	C3	H3	179.9°	180.0°
C2	C7	C6	C5	0.1°	0.1°
C2	C7	C6	H7	180.0°	179.9°
C2	C7	C6	H6	179.8°	180.0°
C3	C4	C5	H4	180.0°	179.8°
C3	C4	C5	C6	0.0°	0.2°
C3	C4	C5	H5	179.9°	179.9°
H3	C3	C4	C5	180.0°	180.0°
H3	C3	C4	H4	0.1°	0.2°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.0°	0.1°
C4	C5	C6	H6	179.9°	180.0°
H4	C4	C5	C6	180.0°	180.0°
H4	C4	C5	H5	0.0°	0.0°
C5	C6	C7	H6	179.9°	179.9°
C5	C6	C7	H7	179.9°	180.0°
H5	C5	C6	C7	180.0°	179.9°
H5	C5	C6	H6	0.0°	0.0°
H6	C6	C7	H7	0.2°	0.1°
H81	C8	H82	H83	118.0°	120.0°

222036

PDB entries from 2024-07-03

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