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Summary Geometry Related PDB entries

FF2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.37Å	1.40Å	Aromatic
C12	C13	sing	1.40Å	1.40Å	Aromatic
C11	C10	sing	1.39Å	1.39Å	Aromatic
S14	C13	sing	1.76Å	1.74Å	Aromatic
S14	C05	sing	1.75Å	1.74Å	Aromatic
C13	C07	doub	1.40Å	1.38Å	Aromatic
C10	C08	doub	1.36Å	1.38Å	Aromatic
N03	O04	sing	1.42Å	1.40Å
N03	C02	sing	1.35Å	1.45Å
C07	C08	sing	1.42Å	1.42Å	Aromatic
C07	C06	sing	1.40Å	1.43Å	Aromatic
C05	C02	sing	1.47Å	1.53Å
C05	C06	doub	1.34Å	1.39Å	Aromatic
C08	CL1	sing	1.74Å	1.79Å
C02	O01	doub	1.22Å	1.19Å
N03	H1	sing	0.97Å	1.00Å
O04	H2	sing	0.97Å	0.95Å
C06	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	119.7°	120.2°
C12	C11	C10	119.8°	120.2°
C12	C11	H5	120.1°	119.9°
C11	C12	H6	120.1°	119.9°
C12	C13	S14	133.5°	130.6°
C12	C13	C07	120.9°	119.9°
C13	C12	H6	120.2°	119.9°
C11	C10	C08	120.4°	120.7°
C11	C10	H4	119.8°	119.7°
C10	C11	H5	120.1°	119.9°
C13	S14	C05	97.4°	91.6°
S14	C13	C07	105.6°	109.5°
S14	C05	C02	123.3°	124.6°
S14	C05	C06	106.1°	110.7°
C13	C07	C08	119.2°	118.6°
C13	C07	C06	116.1°	112.6°
C10	C08	C07	120.0°	120.5°
C10	C08	CL1	120.4°	119.7°
C08	C10	H4	119.8°	119.7°
O04	N03	C02	124.2°	120.0°
O04	N03	H1	117.9°	120.0°
N03	O04	H2	109.5°	114.0°
N03	C02	C05	115.7°	120.0°
N03	C02	O01	121.6°	119.9°
C02	N03	H1	117.9°	119.9°
C08	C07	C06	124.8°	128.8°
C07	C08	CL1	119.6°	119.8°
C07	C06	C05	114.7°	115.5°
C07	C06	H3	122.6°	122.2°
C02	C05	C06	130.5°	124.6°
C05	C02	O01	122.7°	120.0°
C05	C06	H3	122.6°	122.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H6	180.0°	180.0°
C12	C11	C10	H5	180.0°	179.9°
C11	C12	C13	S14	179.6°	179.6°
C11	C12	C13	C07	0.0°	0.0°
C12	C11	C10	C08	0.4°	0.1°
C12	C11	C10	H4	179.7°	180.0°
C13	C12	C11	C10	0.2°	0.1°
C12	C13	S14	C07	179.7°	179.7°
C12	C13	S14	C05	179.9°	180.0°
C12	C13	C07	C08	0.0°	0.0°
C12	C13	C07	C06	179.9°	180.0°
C13	C12	C11	H5	179.8°	180.0°
C11	C10	C08	H4	180.0°	180.0°
C11	C10	C08	C07	0.3°	0.0°
C11	C10	C08	CL1	180.0°	180.0°
C10	C11	C12	H6	179.8°	179.9°
S14	C13	C07	C08	179.7°	179.7°
S14	C13	C07	C06	0.4°	0.3°
C13	S14	C05	C02	179.9°	179.9°
C13	S14	C05	C06	0.3°	0.3°
S14	C13	C12	H6	0.4°	0.3°
C05	S14	C13	C07	0.4°	0.3°
S14	C05	C02	N03	25.3°	0.6°
S14	C05	C06	C07	0.2°	0.2°
S14	C05	C02	C06	179.5°	179.7°
S14	C05	C02	O01	153.6°	179.7°
S14	C05	C06	H3	179.8°	179.8°
C13	C07	C08	C10	0.2°	0.0°
C13	C07	C08	C06	179.9°	180.0°
C13	C07	C06	C05	0.1°	0.1°
C13	C07	C08	CL1	179.8°	180.0°
C13	C07	C06	H3	179.9°	180.0°
C07	C13	C12	H6	180.0°	180.0°
C10	C08	C07	CL1	179.7°	180.0°
C10	C08	C07	C06	179.7°	180.0°
C08	C10	C11	H5	179.6°	180.0°
O04	N03	C02	H1	180.0°	180.0°
O04	N03	C02	C05	179.4°	179.7°
O04	N03	C02	O01	0.5°	0.1°
N03	C02	C05	O01	178.8°	179.7°
N03	C02	C05	C06	154.2°	179.7°
C02	N03	O04	H2	0.2°	180.0°
C08	C07	C06	C05	180.0°	179.9°
C08	C07	C06	H3	0.0°	0.0°
C07	C08	C10	H4	179.7°	180.0°
C07	C06	C05	C02	179.7°	180.0°
C07	C06	C05	H3	180.0°	179.9°
C06	C07	C08	CL1	0.1°	0.0°
C05	C02	N03	H1	0.6°	0.3°
C02	C05	C06	H3	0.3°	0.0°
C06	C05	C02	O01	26.9°	0.0°
CL1	C08	C10	H4	0.0°	0.0°
O01	C02	N03	H1	179.5°	180.0°
H1	N03	O04	H2	179.8°	0.0°
H4	C10	C11	H5	0.3°	0.1°
H5	C11	C12	H6	0.2°	0.0°

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PDB entries from 2024-07-17

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