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Summary Geometry Related PDB entries

Q3C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C10	doub	1.39Å	1.40Å	Aromatic
C8	C4	sing	1.36Å	1.38Å	Aromatic
C10	C6	sing	1.36Å	1.40Å	Aromatic
C4	C1	doub	1.41Å	1.39Å	Aromatic
C6	C2	doub	1.40Å	1.39Å	Aromatic
C1	C2	sing	1.42Å	1.40Å	Aromatic
C1	C3	sing	1.40Å	1.38Å	Aromatic
C2	N5	sing	1.34Å	1.37Å	Aromatic
C3	C7	doub	1.39Å	1.38Å	Aromatic
N5	C9	doub	1.31Å	1.35Å	Aromatic
C7	C9	sing	1.41Å	1.41Å	Aromatic
C7	C11	sing	1.48Å	1.50Å
C11	O13	doub	1.21Å	1.25Å
C11	O12	sing	1.35Å	1.23Å
O12	H1	sing	0.97Å	0.95Å
C3	H2	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C8	C4	121.5°	120.8°
C8	C10	C6	120.1°	121.1°
C8	C10	H5	120.0°	119.5°
C10	C8	H6	119.2°	119.6°
C8	C4	C1	118.1°	119.6°
C4	C8	H6	119.3°	119.6°
C8	C4	H7	120.9°	120.2°
C10	C6	C2	118.4°	119.8°
C10	C6	H4	120.8°	120.1°
C6	C10	H5	119.9°	119.5°
C4	C1	C2	121.4°	119.6°
C4	C1	C3	117.0°	121.2°
C1	C4	H7	121.0°	120.2°
C6	C2	C1	120.5°	119.0°
C6	C2	N5	120.2°	120.8°
C2	C6	H4	120.8°	120.1°
C2	C1	C3	121.6°	119.2°
C1	C2	N5	119.2°	120.2°
C1	C3	C7	118.7°	118.0°
C1	C3	H2	120.7°	121.0°
C2	N5	C9	119.7°	121.7°
C3	C7	C9	118.7°	119.5°
C3	C7	C11	116.6°	120.3°
C7	C3	H2	120.7°	121.0°
N5	C9	C7	122.0°	121.5°
N5	C9	H3	119.0°	119.2°
C9	C7	C11	124.6°	120.3°
C7	C9	H3	119.0°	119.2°
C7	C11	O13	121.5°	120.0°
C7	C11	O12	119.2°	120.0°
O13	C11	O12	119.3°	120.0°
C11	O12	H1	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C8	C4	H6	180.0°	180.0°
C8	C10	C6	H5	180.0°	179.9°
C10	C8	C4	C1	0.9°	0.5°
C8	C10	C6	C2	1.9°	0.1°
C8	C10	C6	H4	178.1°	180.0°
C10	C8	C4	H7	179.1°	180.0°
C4	C8	C10	C6	1.8°	0.0°
C8	C4	C1	H7	180.0°	179.5°
C8	C4	C1	C2	0.0°	1.0°
C8	C4	C1	C3	179.9°	179.7°
C4	C8	C10	H5	178.1°	179.9°
C10	C6	C2	H4	180.0°	179.9°
C10	C6	C2	C1	1.0°	0.6°
C10	C6	C2	N5	179.1°	180.0°
C6	C10	C8	H6	178.2°	179.9°
C4	C1	C2	C6	0.1°	1.1°
C4	C1	C2	C3	179.8°	178.7°
C4	C1	C2	N5	180.0°	179.5°
C4	C1	C3	C7	179.7°	179.2°
C4	C1	C3	H2	0.3°	0.8°
C1	C4	C8	H6	179.2°	179.4°
C6	C2	C1	N5	179.9°	179.4°
C6	C2	C1	C3	179.8°	179.8°
C6	C2	N5	C9	178.6°	180.0°
C2	C6	C10	H5	178.1°	180.0°
C2	C1	C3	C7	0.2°	0.5°
C1	C2	N5	C9	1.4°	0.6°
C2	C1	C3	H2	179.8°	179.5°
C1	C2	C6	H4	178.9°	179.5°
C2	C1	C4	H7	180.0°	179.5°
C3	C1	C2	N5	0.2°	0.8°
C1	C3	C7	H2	180.0°	180.0°
C1	C3	C7	C9	0.7°	0.0°
C1	C3	C7	C11	179.8°	179.7°
C3	C1	C4	H7	0.2°	0.8°
C2	N5	C9	C7	2.3°	0.1°
C2	N5	C9	H3	177.7°	180.0°
N5	C2	C6	H4	1.0°	0.1°
C3	C7	C9	N5	1.9°	0.2°
C3	C7	C9	C11	179.4°	179.7°
C3	C7	C11	O13	16.0°	0.3°
C3	C7	C11	O12	165.4°	180.0°
C3	C7	C9	H3	178.0°	179.7°
N5	C9	C7	H3	180.0°	180.0°
N5	C9	C7	C11	178.6°	180.0°
C9	C7	C11	O13	164.5°	180.0°
C9	C7	C11	O12	14.0°	0.3°
C9	C7	C3	H2	179.3°	180.0°
C7	C11	O13	O12	178.5°	179.7°
C7	C11	O12	H1	178.6°	179.7°
C11	C7	C3	H2	0.1°	0.3°
C11	C7	C9	H3	1.4°	0.0°
O13	C11	O12	H1	0.0°	0.0°
H4	C6	C10	H5	1.9°	0.1°
H5	C10	C8	H6	1.8°	0.0°
H6	C8	C4	H7	0.9°	0.1°

222415

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