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Summary Geometry Related PDB entries

81M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C10	doub	1.22Å	1.26Å
C10	O11	sing	1.35Å	1.25Å
C10	C07	sing	1.47Å	1.50Å
C08	C07	doub	1.40Å	1.38Å	Aromatic
C08	C09	sing	1.37Å	1.38Å	Aromatic
C07	C06	sing	1.40Å	1.38Å	Aromatic
C09	C04	doub	1.39Å	1.38Å	Aromatic
C06	C05	doub	1.37Å	1.39Å	Aromatic
C04	C05	sing	1.39Å	1.38Å	Aromatic
C04	S03	sing	1.76Å	1.79Å
S03	C02	sing	1.81Å	1.78Å
C02	C01	sing	1.53Å	1.52Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C02	H4	sing	1.09Å	1.10Å
C02	H5	sing	1.09Å	1.10Å
C05	H6	sing	1.08Å	1.08Å
C06	H7	sing	1.08Å	1.08Å
C08	H8	sing	1.08Å	1.08Å
C09	H9	sing	1.08Å	1.08Å
O11	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C10	O11	122.8°	120.0°
O12	C10	C07	119.6°	120.0°
O11	C10	C07	117.6°	120.0°
C10	O11	H10	109.5°	117.0°
C10	C07	C08	119.7°	120.1°
C10	C07	C06	119.6°	120.1°
C07	C08	C09	118.5°	119.9°
C08	C07	C06	120.7°	119.9°
C07	C08	H8	120.8°	120.0°
C08	C09	C04	121.5°	120.1°
C09	C08	H8	120.7°	120.1°
C08	C09	H9	119.2°	119.9°
C07	C06	C05	120.3°	119.9°
C07	C06	H7	119.8°	120.0°
C09	C04	C05	119.9°	120.1°
C09	C04	S03	117.0°	119.9°
C04	C09	H9	119.3°	120.0°
C06	C05	C04	119.1°	120.1°
C06	C05	H6	120.4°	119.9°
C05	C06	H7	119.8°	120.0°
C05	C04	S03	123.1°	120.0°
C04	C05	H6	120.5°	119.9°
C04	S03	C02	106.1°	103.0°
S03	C02	C01	110.9°	109.4°
S03	C02	H4	109.1°	109.5°
S03	C02	H5	109.1°	109.5°
C02	C01	H1	109.5°	109.5°
C02	C01	H2	109.5°	109.5°
C02	C01	H3	109.5°	109.4°
C01	C02	H4	109.1°	109.4°
C01	C02	H5	109.1°	109.5°
H1	C01	H2	109.5°	109.5°
H1	C01	H3	109.5°	109.5°
H2	C01	H3	109.4°	109.5°
H4	C02	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C10	O11	C07	178.4°	179.7°
O12	C10	C07	C08	13.6°	179.7°
O12	C10	C07	C06	166.4°	0.3°
O12	C10	O11	H10	0.0°	0.3°
O11	C10	C07	C08	167.9°	0.0°
O11	C10	C07	C06	12.0°	180.0°
C10	C07	C08	C06	179.9°	180.0°
C10	C07	C08	C09	179.9°	179.8°
C10	C07	C06	C05	179.9°	180.0°
C10	C07	C06	H7	0.1°	0.0°
C10	C07	C08	H8	0.1°	0.0°
C07	C10	O11	H10	178.4°	180.0°
C07	C08	C09	H8	180.0°	179.8°
C07	C08	C09	C04	0.2°	0.5°
C08	C07	C06	C05	0.1°	0.0°
C08	C07	C06	H7	179.9°	180.0°
C07	C08	C09	H9	179.8°	180.0°
C09	C08	C07	C06	0.1°	0.2°
C08	C09	C04	H9	180.0°	179.5°
C08	C09	C04	C05	0.5°	0.5°
C08	C09	C04	S03	179.6°	179.8°
C07	C06	C05	H7	180.0°	179.9°
C07	C06	C05	C04	0.2°	0.0°
C07	C06	C05	H6	179.8°	180.0°
C06	C07	C08	H8	179.8°	180.0°
C09	C04	C05	C06	0.5°	0.2°
C09	C04	C05	S03	179.0°	179.7°
C09	C04	S03	C02	55.2°	0.3°
C09	C04	C05	H6	179.5°	179.8°
C04	C09	C08	H8	179.8°	179.7°
C06	C05	C04	H6	180.0°	180.0°
C06	C05	C04	S03	179.5°	180.0°
C05	C04	S03	C02	125.7°	180.0°
C04	C05	C06	H7	179.8°	180.0°
C05	C04	C09	H9	179.5°	180.0°
C04	S03	C02	C01	72.6°	180.0°
C04	S03	C02	H4	47.6°	60.0°
C04	S03	C02	H5	167.2°	60.0°
S03	C04	C05	H6	0.5°	0.0°
S03	C04	C09	H9	0.4°	0.3°
S03	C02	C01	H4	120.2°	120.0°
S03	C02	C01	H5	120.2°	120.0°
S03	C02	C01	H1	180.0°	60.0°
S03	C02	C01	H2	60.0°	180.0°
S03	C02	C01	H3	60.0°	60.0°
S03	C02	H4	H5	119.4°	120.1°
C02	C01	H1	H2	120.0°	120.0°
C02	C01	H1	H3	120.0°	120.0°
C02	C01	H2	H3	120.0°	120.0°
C01	C02	H4	H5	119.3°	120.0°
H1	C01	H2	H3	120.0°	120.0°
H1	C01	C02	H4	59.8°	180.0°
H1	C01	C02	H5	59.8°	60.0°
H2	C01	C02	H4	179.8°	60.0°
H2	C01	C02	H5	60.2°	60.0°
H3	C01	C02	H4	60.2°	60.0°
H3	C01	C02	H5	179.8°	180.0°
H6	C05	C06	H7	0.2°	0.0°
H8	C08	C09	H9	0.2°	0.2°

220113

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