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Summary Geometry Related PDB entries

UNJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	sing	1.35Å	1.37Å	Aromatic
C5	C1	sing	1.47Å	1.50Å
C1	C3	doub	1.36Å	1.38Å	Aromatic
O2	C6	sing	1.35Å	1.33Å	Aromatic
C4	C3	sing	1.46Å	1.35Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C6	C4	doub	1.41Å	1.39Å	Aromatic
C4	C7	sing	1.40Å	1.42Å	Aromatic
O11	C5	doub	1.22Å	1.30Å
C5	O8	sing	1.35Å	1.25Å
C9	C6	sing	1.39Å	1.38Å	Aromatic
C10	C7	doub	1.37Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
O8	HO8	sing	0.97Å	0.95Å
C9	C12	doub	1.38Å	1.36Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C12	C10	sing	1.39Å	1.37Å	Aromatic
C10	BR13	sing	1.89Å	1.93Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	C5	113.7°	125.1°
O2	C1	C3	111.6°	109.7°
C1	O2	C6	105.7°	110.9°
C5	C1	C3	134.5°	125.2°
C1	C5	O11	115.8°	120.0°
C1	C5	O8	118.7°	120.0°
C1	C3	C4	104.7°	106.1°
C1	C3	H3	127.7°	127.0°
O2	C6	C4	109.2°	107.6°
O2	C6	C9	125.1°	133.2°
C4	C3	H3	127.7°	126.9°
C3	C4	C6	108.8°	105.7°
C3	C4	C7	133.7°	134.2°
C6	C4	C7	117.5°	120.1°
C4	C6	C9	125.7°	119.2°
C4	C7	C10	115.2°	119.7°
C4	C7	H7	122.4°	120.1°
O11	C5	O8	125.4°	120.0°
C5	O8	HO8	109.5°	117.0°
C6	C9	C12	115.7°	119.8°
C6	C9	H9	122.2°	120.1°
C10	C7	H7	122.4°	120.2°
C7	C10	C12	125.4°	120.5°
C7	C10	BR13	123.6°	119.8°
C12	C9	H9	122.2°	120.1°
C9	C12	C10	120.3°	120.7°
C9	C12	H12	119.9°	119.6°
C12	C10	BR13	110.9°	119.8°
C10	C12	H12	119.8°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	C5	C3	173.4°	179.7°
O2	C1	C3	C4	1.2°	0.0°
O2	C1	C3	H3	178.9°	180.0°
C1	O2	C6	C4	2.8°	0.0°
O2	C1	C5	O11	8.8°	179.7°
O2	C1	C5	O8	175.2°	0.3°
C1	O2	C6	C9	176.6°	180.0°
C5	C1	O2	C6	177.4°	179.7°
C5	C1	C3	C4	174.7°	179.8°
C5	C1	C3	H3	5.4°	0.3°
C1	C5	O11	O8	175.7°	180.0°
C1	C5	O8	HO8	175.6°	180.0°
C3	C1	O2	C6	2.5°	0.0°
C1	C3	C4	H3	180.0°	180.0°
C1	C3	C4	C6	0.6°	0.0°
C1	C3	C4	C7	178.5°	180.0°
C3	C1	C5	O11	164.6°	0.0°
C3	C1	C5	O8	11.4°	180.0°
O2	C6	C4	C3	2.2°	0.0°
O2	C6	C4	C9	179.4°	180.0°
O2	C6	C4	C7	179.5°	180.0°
O2	C6	C9	C12	177.2°	179.9°
O2	C6	C9	H9	2.8°	0.0°
C3	C4	C6	C7	178.3°	180.0°
C3	C4	C6	C9	177.2°	180.0°
C3	C4	C7	C10	178.4°	180.0°
C3	C4	C7	H7	1.6°	0.1°
H3	C3	C4	C6	179.4°	180.0°
H3	C3	C4	C7	1.5°	0.1°
C6	C4	C7	C10	0.6°	0.0°
C6	C4	C7	H7	179.4°	180.0°
C4	C6	C9	C12	3.5°	0.0°
C4	C6	C9	H9	176.5°	180.0°
C7	C4	C6	C9	1.1°	0.0°
C4	C7	C10	H7	180.0°	179.9°
C4	C7	C10	C12	0.3°	0.1°
C4	C7	C10	BR13	178.4°	180.0°
O11	C5	O8	HO8	0.0°	0.0°
C6	C9	C12	H9	180.0°	179.9°
C6	C9	C12	C10	4.2°	0.1°
C6	C9	C12	H12	175.8°	180.0°
C7	C10	C12	C9	2.8°	0.2°
C7	C10	C12	BR13	178.3°	179.9°
C7	C10	C12	H12	177.2°	180.0°
H7	C7	C10	C12	179.7°	179.9°
H7	C7	C10	BR13	1.6°	0.0°
C9	C12	C10	H12	180.0°	179.8°
C9	C12	C10	BR13	178.8°	179.9°
H9	C9	C12	C10	175.8°	179.9°
H9	C9	C12	H12	4.2°	0.1°
BR13	C10	C12	H12	1.1°	0.1°

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