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Summary Geometry Related PDB entries

ZBR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.55Å
C2	C3	sing	1.38Å	1.41Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C8	sing	1.51Å	1.54Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C9	sing	1.51Å	1.40Å
C7	BR2	sing	1.97Å	1.80Å
C8	BR1	sing	1.97Å	1.80Å
C9	BR3	sing	1.97Å	1.73Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.5°	120.0°
C2	C1	C7	120.6°	120.0°
C1	C2	C3	119.7°	120.0°
C1	C2	H2	120.2°	120.0°
C6	C1	C7	118.9°	120.0°
C1	C6	C5	120.0°	120.0°
C1	C6	H6	120.0°	120.0°
C1	C7	BR2	106.7°	109.5°
C1	C7	H7	110.4°	109.5°
C1	C7	H7A	110.4°	109.5°
C2	C3	C4	119.7°	120.0°
C2	C3	C8	121.6°	120.0°
C3	C2	H2	120.1°	120.0°
C4	C3	C8	118.7°	120.0°
C3	C4	C5	120.3°	120.0°
C3	C4	H4	119.8°	120.0°
C3	C8	BR1	120.8°	109.4°
C3	C8	H8	105.8°	109.5°
C3	C8	H8A	105.8°	109.5°
C4	C5	C6	119.8°	120.0°
C4	C5	C9	120.7°	120.0°
C5	C4	H4	119.8°	120.0°
C6	C5	C9	119.4°	120.0°
C5	C6	H6	120.0°	120.0°
C5	C9	BR3	96.7°	109.5°
C5	C9	H9	114.0°	109.4°
C5	C9	H9A	114.0°	109.4°
BR2	C7	H7	110.4°	109.4°
BR2	C7	H7A	110.4°	109.5°
BR1	C8	H8	105.9°	109.5°
BR1	C8	H8A	105.9°	109.5°
BR3	C9	H9	114.0°	109.5°
BR3	C9	H9A	113.9°	109.5°
H7	C7	H7A	108.5°	109.4°
H8	C8	H8A	112.9°	109.5°
H9	C9	H9A	104.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	179.5°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.0°	0.1°
C1	C2	C3	C8	179.1°	180.0°
C2	C1	C6	C5	0.5°	0.1°
C2	C1	C7	BR2	113.1°	90.0°
C2	C1	C6	H6	179.5°	180.0°
C2	C1	C7	H7	126.9°	150.0°
C2	C1	C7	H7A	6.9°	30.1°
C6	C1	C2	C3	0.2°	0.1°
C1	C6	C5	C4	0.5°	0.1°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C9	178.9°	180.0°
C6	C1	C7	BR2	66.5°	90.2°
C6	C1	C2	H2	179.7°	179.9°
C6	C1	C7	H7	53.6°	29.7°
C6	C1	C7	H7A	173.6°	149.7°
C7	C1	C2	C3	179.8°	179.7°
C7	C1	C6	C5	180.0°	179.7°
C1	C7	BR2	H7	120.0°	120.0°
C1	C7	BR2	H7A	120.0°	120.1°
C7	C1	C2	H2	0.2°	0.3°
C7	C1	C6	H6	0.0°	0.2°
C1	C7	H7	H7A	121.1°	120.0°
C2	C3	C4	C8	179.1°	179.9°
C2	C3	C4	C5	0.0°	0.1°
C2	C3	C8	BR1	81.6°	90.0°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C8	H8	158.4°	150.0°
C2	C3	C8	H8A	38.4°	29.9°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C5	C9	179.1°	180.0°
C4	C3	C8	BR1	99.4°	90.1°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C8	H8	20.6°	29.9°
C4	C3	C8	H8A	140.6°	150.0°
C8	C3	C4	C5	179.1°	180.0°
C3	C8	BR1	H8	120.0°	120.0°
C3	C8	BR1	H8A	120.0°	120.0°
C8	C3	C2	H2	0.9°	0.0°
C8	C3	C4	H4	0.9°	0.1°
C3	C8	H8	H8A	115.3°	120.1°
C4	C5	C6	C9	179.4°	180.0°
C4	C5	C9	BR3	45.4°	90.0°
C4	C5	C6	H6	179.5°	180.0°
C4	C5	C9	H9	74.6°	150.0°
C4	C5	C9	H9A	165.4°	30.0°
C6	C5	C9	BR3	135.2°	90.1°
C6	C5	C4	H4	179.7°	180.0°
C6	C5	C9	H9	104.8°	29.9°
C6	C5	C9	H9A	15.2°	149.9°
C5	C9	BR3	H9	120.0°	120.0°
C5	C9	BR3	H9A	120.0°	120.0°
C9	C5	C4	H4	0.9°	0.0°
C9	C5	C6	H6	1.1°	0.0°
C5	C9	H9	H9A	125.1°	120.0°
BR2	C7	H7	H7A	121.1°	119.9°
BR1	C8	H8	H8A	115.3°	120.0°
BR3	C9	H9	H9A	125.1°	120.0°

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