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Summary Geometry Related PDB entries

BZB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
B	O1	sing	1.42Å	1.47Å
B	O2	sing	1.42Å	1.40Å
B	C1	sing	1.57Å	1.57Å
O1	HO11	sing	0.97Å	0.95Å
O2	HO21	sing	0.97Å	0.95Å
C1	C2	doub	1.36Å	1.36Å	Aromatic
C1	S	sing	1.78Å	1.74Å	Aromatic
C2	C3	sing	1.41Å	1.45Å	Aromatic
C2	HC21	sing	1.08Å	1.10Å
C8	C3	doub	1.42Å	1.36Å	Aromatic
C8	C7	sing	1.38Å	1.46Å	Aromatic
C8	S	sing	1.77Å	1.69Å	Aromatic
C3	C4	sing	1.42Å	1.44Å	Aromatic
C7	C6	doub	1.38Å	1.40Å	Aromatic
C7	HC71	sing	1.08Å	1.10Å
C4	C5	doub	1.36Å	1.42Å	Aromatic
C4	HC41	sing	1.08Å	1.10Å
C6	C5	sing	1.39Å	1.41Å	Aromatic
C6	HC61	sing	1.08Å	1.10Å
C5	HC51	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B	O2	117.9°	119.9°
O1	B	C1	104.5°	120.1°
B	O1	HO11	118.0°	106.9°
O2	B	C1	101.9°	120.0°
B	O2	HO21	118.0°	106.8°
B	C1	C2	125.5°	128.5°
B	C1	S	120.3°	128.6°
C2	C1	S	114.1°	102.9°
C1	C2	C3	109.4°	120.0°
C1	C2	HC21	122.6°	120.0°
C1	S	C8	90.2°	98.4°
C3	C2	HC21	128.0°	120.0°
C2	C3	C8	113.2°	115.3°
C2	C3	C4	128.0°	128.3°
C3	C8	C7	122.2°	122.2°
C3	C8	S	113.2°	103.4°
C8	C3	C4	118.8°	116.4°
C7	C8	S	124.6°	134.4°
C8	C7	C6	118.8°	119.5°
C8	C7	HC71	122.8°	120.2°
C3	C4	C5	119.8°	120.8°
C3	C4	HC41	120.6°	119.6°
C6	C7	HC71	118.4°	120.2°
C7	C6	C5	119.4°	119.5°
C7	C6	HC61	119.8°	120.3°
C5	C4	HC41	119.7°	119.6°
C4	C5	C6	121.0°	121.7°
C4	C5	HC51	119.9°	119.2°
C5	C6	HC61	120.8°	120.2°
C6	C5	HC51	119.2°	119.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B	O2	C1	113.7°	180.0°
O1	B	O2	HO21	179.9°	0.0°
O1	B	C1	C2	11.5°	179.7°
O1	B	C1	S	172.0°	0.0°
O2	B	O1	HO11	179.9°	0.0°
O2	B	C1	C2	111.8°	0.3°
O2	B	C1	S	64.7°	180.0°
C1	B	O1	HO11	67.7°	180.0°
C1	B	O2	HO21	66.3°	180.0°
B	C1	C2	S	176.7°	179.8°
B	C1	C2	C3	176.2°	179.8°
B	C1	C2	HC21	3.8°	0.0°
B	C1	S	C8	176.6°	180.0°
C1	C2	C3	HC21	180.0°	179.8°
C1	C2	C3	C8	0.6°	0.5°
C2	C1	S	C8	0.2°	0.2°
C1	C2	C3	C4	180.0°	179.7°
S	C1	C2	C3	0.5°	0.4°
S	C1	C2	HC21	179.5°	179.8°
C1	S	C8	C3	0.1°	0.0°
C1	S	C8	C7	179.6°	180.0°
C2	C3	C8	C4	179.5°	179.8°
C2	C3	C8	C7	179.9°	179.8°
C2	C3	C8	S	0.5°	0.2°
C2	C3	C4	C5	179.7°	179.7°
C2	C3	C4	HC41	0.3°	0.3°
HC21	C2	C3	C8	179.4°	179.8°
HC21	C2	C3	C4	0.0°	0.0°
C3	C8	C7	S	179.4°	180.0°
C3	C8	C7	C6	0.7°	0.0°
C3	C8	C7	HC71	179.3°	180.0°
C8	C3	C4	C5	0.3°	0.1°
C8	C3	C4	HC41	179.7°	179.9°
C7	C8	C3	C4	0.6°	0.0°
C8	C7	C6	HC71	180.0°	180.0°
C8	C7	C6	C5	0.4°	0.0°
C8	C7	C6	HC61	179.6°	180.0°
S	C8	C3	C4	179.9°	180.0°
S	C8	C7	C6	179.9°	180.0°
S	C8	C7	HC71	0.1°	0.0°
C3	C4	C5	HC41	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	HC51	179.9°	180.0°
C7	C6	C5	C4	0.2°	0.0°
C7	C6	C5	HC61	180.0°	180.0°
C7	C6	C5	HC51	179.8°	179.9°
HC71	C7	C6	C5	179.6°	180.0°
HC71	C7	C6	HC61	0.4°	0.0°
C4	C5	C6	HC51	180.0°	179.9°
C4	C5	C6	HC61	179.9°	180.0°
HC41	C4	C5	C6	179.9°	179.9°
HC41	C4	C5	HC51	0.1°	0.0°
HC61	C6	C5	HC51	0.1°	0.1°

246704

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