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Summary Geometry Related PDB entries

H4E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR8	C7	sing	1.89Å	1.90Å
C13	C12	sing	1.53Å	1.53Å
C7	C6	doub	1.38Å	1.40Å	Aromatic
C7	C2	sing	1.39Å	1.41Å	Aromatic
C6	C5	sing	1.40Å	1.43Å	Aromatic
C12	O11	sing	1.45Å	1.45Å
O11	C9	sing	1.35Å	1.35Å
N1	C2	sing	1.39Å	1.40Å
C2	C3	doub	1.39Å	1.41Å	Aromatic
C5	C9	sing	1.47Å	1.49Å
C5	C4	doub	1.40Å	1.42Å	Aromatic
C9	O10	doub	1.22Å	1.22Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
N1	H6	sing	0.97Å	1.00Å
N1	H7	sing	0.97Å	1.00Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR8	C7	C6	118.5°	120.0°
BR8	C7	C2	121.6°	120.0°
C13	C12	O11	105.1°	109.5°
C13	C12	H4	110.6°	109.5°
C13	C12	H5	110.6°	109.4°
C12	C13	H8	109.5°	109.5°
C12	C13	H9	109.5°	109.4°
C12	C13	H10	109.5°	109.4°
C6	C7	C2	119.9°	120.1°
C7	C6	C5	121.2°	119.9°
C7	C6	H3	119.4°	120.1°
C7	C2	N1	122.5°	119.9°
C7	C2	C3	119.3°	120.2°
C6	C5	C9	120.7°	120.1°
C6	C5	C4	118.3°	119.8°
C5	C6	H3	119.4°	120.0°
C12	O11	C9	124.5°	117.0°
O11	C12	H4	110.5°	109.5°
O11	C12	H5	110.6°	109.5°
O11	C9	C5	117.6°	120.0°
O11	C9	O10	120.6°	120.0°
N1	C2	C3	118.2°	119.9°
C2	N1	H6	109.5°	120.0°
C2	N1	H7	109.4°	120.0°
C2	C3	C4	121.4°	120.0°
C2	C3	H1	119.3°	120.0°
C9	C5	C4	121.0°	120.1°
C5	C9	O10	121.8°	120.0°
C5	C4	C3	120.1°	120.0°
C5	C4	H2	120.0°	120.0°
C4	C3	H1	119.3°	119.9°
C3	C4	H2	120.0°	120.0°
H4	C12	H5	109.5°	109.5°
H6	N1	H7	109.4°	120.0°
H8	C13	H9	109.5°	109.5°
H8	C13	H10	109.4°	109.5°
H9	C13	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR8	C7	C6	C2	179.8°	179.9°
BR8	C7	C6	C5	179.7°	180.0°
BR8	C7	C2	N1	0.3°	0.2°
BR8	C7	C2	C3	180.0°	180.0°
BR8	C7	C6	H3	0.3°	0.1°
C13	C12	O11	H4	119.3°	120.0°
C13	C12	O11	H5	119.3°	120.0°
C13	C12	O11	C9	153.8°	180.0°
C13	C12	H4	H5	122.1°	119.9°
C12	C13	H8	H9	120.0°	119.9°
C12	C13	H8	H10	120.0°	120.0°
C12	C13	H9	H10	120.0°	120.0°
C7	C6	C5	H3	180.0°	180.0°
C6	C7	C2	N1	179.9°	179.7°
C6	C7	C2	C3	0.2°	0.0°
C7	C6	C5	C9	179.3°	180.0°
C7	C6	C5	C4	0.6°	0.0°
C2	C7	C6	C5	0.4°	0.0°
C7	C2	N1	C3	179.7°	179.8°
C7	C2	C3	C4	0.2°	0.0°
C7	C2	C3	H1	179.8°	179.9°
C2	C7	C6	H3	179.6°	180.0°
C7	C2	N1	H6	180.0°	179.8°
C7	C2	N1	H7	60.0°	0.2°
C6	C5	C9	O11	16.7°	0.0°
C6	C5	C9	C4	178.7°	180.0°
C6	C5	C9	O10	163.5°	179.9°
C6	C5	C4	C3	0.5°	0.0°
C6	C5	C4	H2	179.5°	180.0°
C12	O11	C9	C5	159.1°	180.0°
C12	O11	C9	O10	20.7°	0.1°
O11	C12	H4	H5	122.0°	120.0°
O11	C12	C13	H8	180.0°	60.0°
O11	C12	C13	H9	60.0°	60.0°
O11	C12	C13	H10	60.0°	180.0°
O11	C9	C5	O10	179.7°	179.9°
O11	C9	C5	C4	162.0°	180.0°
C9	O11	C12	H4	86.8°	60.0°
C9	O11	C12	H5	34.5°	60.0°
N1	C2	C3	C4	179.8°	179.8°
N1	C2	C3	H1	0.2°	0.3°
C2	N1	H6	H7	120.0°	180.0°
C2	C3	C4	C5	0.3°	0.0°
C2	C3	C4	H1	180.0°	179.9°
C2	C3	C4	H2	179.7°	180.0°
C3	C2	N1	H6	0.4°	0.0°
C3	C2	N1	H7	120.3°	180.0°
C9	C5	C4	C3	179.3°	180.0°
C9	C5	C4	H2	0.7°	0.0°
C9	C5	C6	H3	0.7°	0.0°
C4	C5	C9	O10	17.7°	0.0°
C5	C4	C3	H2	180.0°	180.0°
C5	C4	C3	H1	179.7°	180.0°
C4	C5	C6	H3	179.4°	180.0°
H1	C3	C4	H2	0.3°	0.1°
H4	C12	C13	H8	60.7°	180.0°
H4	C12	C13	H9	59.3°	60.0°
H4	C12	C13	H10	179.3°	60.0°
H5	C12	C13	H8	60.7°	60.0°
H5	C12	C13	H9	179.3°	180.0°
H5	C12	C13	H10	59.3°	60.0°
H8	C13	H9	H10	120.0°	120.1°

218853

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