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Summary Geometry Related PDB entries

3R4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S05	C04	sing	1.75Å	1.73Å	Aromatic
S05	C06	sing	1.76Å	1.73Å	Aromatic
O01	C02	doub	1.22Å	1.26Å
O03	C02	sing	1.35Å	1.26Å
C02	C04	sing	1.47Å	1.52Å
C04	C13	doub	1.34Å	1.38Å	Aromatic
C07	C06	doub	1.40Å	1.40Å	Aromatic
C07	C08	sing	1.38Å	1.39Å	Aromatic
C06	C12	sing	1.40Å	1.38Å	Aromatic
C13	C12	sing	1.40Å	1.40Å	Aromatic
C13	CL14	sing	1.74Å	1.74Å
F09	C08	sing	1.35Å	1.34Å
C08	C10	doub	1.39Å	1.40Å	Aromatic
C12	C11	doub	1.42Å	1.40Å	Aromatic
C10	C11	sing	1.36Å	1.39Å	Aromatic
O03	H1	sing	0.97Å	0.95Å
C07	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C04	S05	C06	96.9°	91.7°
S05	C04	C02	127.3°	124.7°
S05	C04	C13	105.7°	110.7°
S05	C06	C07	133.1°	130.6°
S05	C06	C12	106.7°	109.6°
O01	C02	O03	120.0°	120.0°
O01	C02	C04	119.3°	120.0°
O03	C02	C04	120.7°	120.0°
C02	O03	H1	109.5°	117.0°
C02	C04	C13	127.0°	124.7°
C04	C13	C12	116.3°	115.5°
C04	C13	CL14	121.8°	122.2°
C06	C07	C08	119.9°	120.2°
C07	C06	C12	120.2°	119.9°
C06	C07	H2	120.0°	119.9°
C07	C08	F09	119.8°	120.0°
C07	C08	C10	119.8°	120.1°
C08	C07	H2	120.1°	119.9°
C06	C12	C13	114.4°	112.6°
C06	C12	C11	120.1°	118.6°
C12	C13	CL14	121.9°	122.3°
C13	C12	C11	125.6°	128.8°
F09	C08	C10	120.4°	119.9°
C08	C10	C11	120.4°	120.7°
C08	C10	H3	119.8°	119.7°
C12	C11	C10	119.6°	120.5°
C12	C11	H4	120.2°	119.7°
C11	C10	H3	119.8°	119.6°
C10	C11	H4	120.2°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S05	C04	C02	O01	55.7°	179.9°
S05	C04	C02	O03	124.1°	0.0°
S05	C04	C02	C13	179.5°	180.0°
C04	S05	C06	C07	179.9°	180.0°
C04	S05	C06	C12	0.1°	0.0°
S05	C04	C13	C12	0.3°	0.0°
S05	C04	C13	CL14	180.0°	179.8°
C06	S05	C04	C02	179.8°	180.0°
C06	S05	C04	C13	0.2°	0.0°
S05	C06	C07	C12	180.0°	180.0°
S05	C06	C07	C08	179.9°	180.0°
S05	C06	C12	C13	0.1°	0.0°
S05	C06	C12	C11	180.0°	180.0°
S05	C06	C07	H2	0.1°	0.0°
O01	C02	O03	C04	179.8°	179.9°
O01	C02	C04	C13	123.8°	0.1°
O01	C02	O03	H1	0.0°	0.1°
O03	C02	C04	C13	56.4°	180.0°
C02	C04	C13	C12	179.9°	180.0°
C02	C04	C13	CL14	0.4°	0.2°
C04	C02	O03	H1	179.9°	180.0°
C04	C13	C12	C06	0.3°	0.0°
C04	C13	C12	CL14	179.7°	179.8°
C04	C13	C12	C11	179.8°	180.0°
C06	C07	C08	H2	180.0°	180.0°
C07	C06	C12	C13	179.9°	180.0°
C06	C07	C08	F09	180.0°	179.9°
C06	C07	C08	C10	0.1°	0.0°
C07	C06	C12	C11	0.0°	0.0°
C08	C07	C06	C12	0.1°	0.0°
C07	C08	F09	C10	179.8°	179.9°
C07	C08	C10	C11	0.1°	0.0°
C07	C08	C10	H3	179.9°	180.0°
C06	C12	C13	C11	179.9°	180.0°
C06	C12	C13	CL14	180.0°	179.8°
C06	C12	C11	C10	0.1°	0.0°
C12	C06	C07	H2	180.0°	180.0°
C06	C12	C11	H4	179.9°	180.0°
C13	C12	C11	C10	179.9°	180.0°
C13	C12	C11	H4	0.1°	0.1°
CL14	C13	C12	C11	0.1°	0.2°
F09	C08	C10	C11	179.9°	179.9°
F09	C08	C07	H2	0.1°	0.1°
F09	C08	C10	H3	0.1°	0.0°
C08	C10	C11	C12	0.0°	0.0°
C08	C10	C11	H3	180.0°	180.0°
C10	C08	C07	H2	179.9°	180.0°
C08	C10	C11	H4	180.0°	180.0°
C12	C11	C10	H4	180.0°	180.0°
C12	C11	C10	H3	179.9°	180.0°
H3	C10	C11	H4	0.0°	0.1°

221716

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