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Summary Geometry Related PDB entries

AQO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.43Å	Aromatic
C1	C12	sing	1.37Å	1.41Å	Aromatic
C1	HC1	sing	1.08Å	1.10Å
C2	C3	sing	1.37Å	1.42Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.43Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
C4	N5	sing	1.35Å	1.40Å	Aromatic
C4	C11	sing	1.41Å	1.45Å	Aromatic
N5	C6	doub	1.31Å	1.31Å	Aromatic
C6	N7	sing	1.37Å	1.40Å
C6	N8	sing	1.36Å	1.45Å	Aromatic
N7	H71	sing	0.97Å	1.02Å
N7	H72	sing	0.97Å	1.02Å
N8	C9	sing	1.35Å	1.45Å	Aromatic
N8	H8	sing	0.97Å	1.02Å
C9	O10	doub	1.22Å	1.24Å
C9	C11	sing	1.47Å	1.47Å	Aromatic
C11	C12	doub	1.39Å	1.43Å	Aromatic
C12	H12	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C12	119.7°	120.7°
C2	C1	HC1	120.7°	119.7°
C1	C2	C3	120.5°	121.0°
C1	C2	HC2	120.1°	119.5°
C12	C1	HC1	119.6°	119.6°
C1	C12	C11	120.5°	119.5°
C1	C12	H12	119.1°	120.3°
C3	C2	HC2	119.3°	119.5°
C2	C3	C4	120.7°	119.6°
C2	C3	HC3	119.0°	120.2°
C4	C3	HC3	120.3°	120.2°
C3	C4	N5	119.6°	121.6°
C3	C4	C11	118.6°	119.2°
N5	C4	C11	121.8°	119.2°
C4	N5	C6	120.7°	121.5°
C4	C11	C9	118.6°	118.2°
C4	C11	C12	120.0°	119.9°
N5	C6	N7	122.4°	118.4°
N5	C6	N8	122.2°	123.1°
N7	C6	N8	115.4°	118.5°
C6	N7	H71	107.7°	120.0°
C6	N7	H72	122.4°	120.0°
C6	N8	C9	120.6°	120.6°
C6	N8	H8	119.6°	119.7°
H71	N7	H72	107.6°	120.0°
C9	N8	H8	119.8°	119.7°
N8	C9	O10	119.0°	121.3°
N8	C9	C11	116.1°	117.5°
O10	C9	C11	125.0°	121.2°
C9	C11	C12	121.4°	121.9°
C11	C12	H12	120.3°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C12	HC1	180.0°	180.0°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	HC3	180.0°	180.0°
C2	C1	C12	C11	0.0°	0.0°
C2	C1	C12	H12	180.0°	180.0°
C12	C1	C2	C3	0.0°	0.0°
C12	C1	C2	HC2	180.0°	180.0°
C1	C12	C11	C4	0.0°	0.0°
C1	C12	C11	C9	180.0°	180.0°
C1	C12	C11	H12	180.0°	180.0°
HC1	C1	C2	C3	180.0°	180.0°
HC1	C1	C2	HC2	0.0°	0.0°
HC1	C1	C12	C11	180.0°	180.0°
HC1	C1	C12	H12	0.0°	0.0°
C2	C3	C4	HC3	180.0°	180.0°
C2	C3	C4	N5	179.8°	180.0°
C2	C3	C4	C11	0.1°	0.0°
HC2	C2	C3	C4	179.9°	180.0°
HC2	C2	C3	HC3	0.1°	0.0°
C3	C4	N5	C11	179.9°	180.0°
C3	C4	N5	C6	180.0°	180.0°
C3	C4	C11	C9	180.0°	180.0°
C3	C4	C11	C12	0.1°	0.0°
HC3	C3	C4	N5	0.2°	0.0°
HC3	C3	C4	C11	179.9°	180.0°
C4	N5	C6	N7	179.9°	180.0°
C4	N5	C6	N8	0.1°	0.2°
N5	C4	C11	C9	0.1°	0.0°
N5	C4	C11	C12	179.8°	180.0°
C11	C4	N5	C6	0.1°	0.0°
C4	C11	C9	N8	0.1°	0.3°
C4	C11	C9	O10	179.9°	180.0°
C4	C11	C9	C12	180.0°	180.0°
C4	C11	C12	H12	180.0°	180.0°
N5	C6	N7	N8	179.9°	179.8°
N5	C6	N7	H71	54.7°	0.0°
N5	C6	N7	H72	180.0°	179.7°
N5	C6	N8	C9	0.0°	0.5°
N5	C6	N8	H8	179.9°	179.9°
C6	N7	H71	H72	133.7°	179.7°
N7	C6	N8	C9	179.9°	179.7°
N7	C6	N8	H8	0.1°	0.3°
N8	C6	N7	H71	125.4°	179.8°
N8	C6	N7	H72	0.1°	0.5°
C6	N8	C9	H8	180.0°	179.5°
C6	N8	C9	O10	180.0°	179.8°
C6	N8	C9	C11	0.1°	0.5°
N8	C9	O10	C11	180.0°	179.7°
N8	C9	C11	C12	179.8°	179.8°
H8	N8	C9	O10	0.1°	0.3°
H8	N8	C9	C11	179.9°	180.0°
O10	C9	C11	C12	0.1°	0.0°
C9	C11	C12	H12	0.1°	0.0°

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