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Summary Geometry PCM/PTM Related PDB entries

A1JQW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.38Å	Aromatic
C1	C6	sing	1.37Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.37Å	1.38Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C5	C7	sing	1.47Å	1.45Å
C6	S1	sing	1.77Å	1.76Å
C7	C8	doub	1.32Å	1.34Å
C8	S1	sing	1.78Å	1.76Å
S1	O1	doub	1.42Å	1.44Å
S1	O2	doub	1.42Å	1.43Å
C8	H6	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C7	BR1	sing	1.89Å	1.77Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.0°	119.8°
C1	C2	C3	121.2°	119.3°
C2	C1	H1	121.0°	120.1°
C1	C2	H2	119.4°	120.3°
C1	C6	C5	122.2°	122.4°
C1	C6	S1	127.4°	133.9°
C6	C1	H1	121.0°	120.2°
C2	C3	C4	120.7°	121.0°
C2	C3	H3	119.7°	119.5°
C3	C2	H2	119.4°	120.4°
C3	C4	C5	118.7°	120.6°
C3	C4	H4	120.7°	119.7°
C4	C3	H3	119.7°	119.5°
C4	C5	C6	119.3°	116.9°
C4	C5	C7	128.1°	128.7°
C5	C4	H4	120.7°	119.7°
C6	C5	C7	112.6°	114.4°
C5	C6	S1	110.3°	103.8°
C5	C7	C8	113.6°	119.2°
C5	C7	BR1	116.5°	120.4°
C6	S1	C8	91.7°	98.7°
C6	S1	O1	110.9°	107.4°
C6	S1	O2	111.1°	108.1°
C7	C8	S1	111.7°	103.9°
C7	C8	H6	124.1°	128.1°
C8	C7	BR1	129.9°	120.4°
C8	S1	O1	111.7°	107.7°
C8	S1	O2	110.6°	107.7°
S1	C8	H6	124.1°	128.0°
O1	S1	O2	117.8°	124.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.5°
C1	C2	C3	H2	180.0°	179.5°
C1	C2	C3	C4	0.0°	0.2°
C2	C1	C6	C5	0.2°	0.5°
C2	C1	C6	S1	179.8°	179.8°
C1	C2	C3	H3	180.0°	179.8°
C6	C1	C2	C3	0.2°	0.5°
C1	C6	C5	C4	0.1°	0.2°
C1	C6	C5	S1	179.6°	179.7°
C1	C6	C5	C7	179.6°	180.0°
C1	C6	S1	C8	179.3°	179.9°
C1	C6	S1	O1	65.2°	68.2°
C1	C6	S1	O2	67.8°	68.1°
C6	C1	C2	H2	179.8°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.1°
C3	C2	C1	H1	179.8°	180.0°
C2	C3	C4	H4	179.8°	180.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	C7	179.8°	179.7°
C4	C3	C2	H2	179.9°	179.7°
C4	C5	C6	C7	179.7°	179.8°
C4	C5	C6	S1	179.7°	180.0°
C4	C5	C7	C8	179.2°	179.7°
C5	C4	C3	H3	179.8°	179.9°
C4	C5	C7	BR1	0.5°	0.0°
C6	C5	C7	C8	0.5°	0.1°
C5	C6	S1	C8	0.3°	0.4°
C5	C6	S1	O1	114.3°	112.1°
C5	C6	S1	O2	112.6°	111.6°
C5	C6	C1	H1	179.7°	180.0°
C6	C5	C4	H4	179.8°	180.0°
C6	C5	C7	BR1	179.8°	179.7°
C7	C5	C6	S1	0.0°	0.2°
C5	C7	C8	BR1	179.6°	179.6°
C5	C7	C8	S1	0.7°	0.4°
C5	C7	C8	H6	179.3°	179.7°
C7	C5	C4	H4	0.2°	0.2°
C6	S1	C8	C7	0.6°	0.4°
C6	S1	C8	O1	113.4°	111.5°
C6	S1	C8	O2	113.3°	112.2°
C6	S1	O1	O2	129.6°	127.4°
C6	S1	C8	H6	179.5°	179.6°
S1	C6	C1	H1	0.2°	0.4°
C7	C8	S1	H6	180.0°	180.0°
C7	C8	S1	O1	113.9°	111.9°
C7	C8	S1	O2	112.8°	111.8°
C8	S1	O1	O2	129.7°	127.2°
S1	C8	C7	BR1	179.7°	180.0°
O1	S1	C8	H6	66.1°	68.2°
O2	S1	C8	H6	67.2°	68.1°
H6	C8	C7	BR1	0.3°	0.0°
H1	C1	C2	H2	0.2°	0.5°
H4	C4	C3	H3	0.2°	0.0°
H3	C3	C2	H2	0.0°	0.3°

254917

PDB entries from 2026-06-10

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