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Summary Geometry Related PDB entries

A1CPU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O13	C12	doub	1.22Å	1.26Å
O14	C12	sing	1.35Å	1.26Å
C12	C11	sing	1.47Å	1.53Å
N01	C02	sing	1.35Å	1.45Å
C11	C10	doub	1.40Å	1.39Å	Aromatic
C11	C05	sing	1.40Å	1.39Å	Aromatic
N04	C02	sing	1.35Å	1.46Å
N04	C05	sing	1.39Å	1.46Å
C02	O03	doub	1.22Å	1.19Å
C10	C08	sing	1.38Å	1.38Å	Aromatic
C05	C06	doub	1.39Å	1.39Å	Aromatic
C08	C07	doub	1.39Å	1.38Å	Aromatic
C08	BR09	sing	1.89Å	1.94Å
C06	C07	sing	1.38Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C06	H2	sing	1.08Å	1.08Å
C07	H3	sing	1.08Å	1.08Å
N01	H4	sing	0.97Å	1.00Å
N01	H5	sing	0.97Å	1.00Å
N04	H6	sing	0.97Å	1.00Å
O14	H7	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O13	C12	O14	119.9°	120.0°
O13	C12	C11	119.8°	120.0°
O14	C12	C11	120.3°	120.0°
C12	O14	H7	109.5°	117.0°
C12	C11	C10	119.3°	120.2°
C12	C11	C05	120.7°	120.2°
N01	C02	N04	118.9°	120.0°
N01	C02	O03	118.4°	120.1°
C02	N01	H4	120.0°	120.0°
C02	N01	H5	120.0°	120.1°
C10	C11	C05	120.1°	119.6°
C11	C10	C08	120.3°	119.9°
C11	C10	H1	119.9°	120.1°
C11	C05	N04	118.8°	120.2°
C11	C05	C06	119.1°	119.7°
C02	N04	C05	126.4°	120.0°
N04	C02	O03	122.7°	119.9°
C02	N04	H6	116.8°	120.0°
N04	C05	C06	122.1°	120.2°
C05	N04	H6	116.8°	120.0°
C10	C08	C07	120.3°	120.3°
C10	C08	BR09	119.5°	119.8°
C08	C10	H1	119.9°	120.0°
C05	C06	C07	121.0°	120.1°
C05	C06	H2	119.5°	119.9°
C07	C08	BR09	120.2°	119.9°
C08	C07	C06	119.4°	120.5°
C08	C07	H3	120.3°	119.7°
C07	C06	H2	119.5°	120.0°
C06	C07	H3	120.3°	119.8°
H4	N01	H5	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O13	C12	O14	C11	180.0°	179.9°
O13	C12	C11	C10	2.1°	174.6°
O13	C12	C11	C05	177.7°	5.3°
O13	C12	O14	H7	0.0°	0.1°
O14	C12	C11	C10	177.8°	5.4°
O14	C12	C11	C05	2.4°	174.6°
C12	C11	C10	C05	179.8°	179.9°
C12	C11	C05	N04	0.4°	0.2°
C12	C11	C10	C08	179.9°	179.9°
C12	C11	C05	C06	180.0°	179.9°
C12	C11	C10	H1	0.1°	0.2°
C11	C12	O14	H7	180.0°	180.0°
N01	C02	N04	O03	179.9°	180.0°
N01	C02	N04	C05	179.9°	175.5°
C02	N01	H4	H5	180.0°	179.9°
N01	C02	N04	H6	0.1°	4.4°
C10	C11	C05	N04	179.8°	179.7°
C11	C10	C08	H1	180.0°	179.7°
C10	C11	C05	C06	0.2°	0.0°
C11	C10	C08	C07	0.0°	0.3°
C11	C10	C08	BR09	180.0°	179.8°
C11	C05	N04	C02	178.4°	144.5°
C11	C05	N04	C06	179.5°	179.7°
C05	C11	C10	C08	0.1°	0.0°
C11	C05	C06	C07	0.3°	0.3°
C05	C11	C10	H1	179.9°	179.7°
C11	C05	C06	H2	179.8°	180.0°
C11	C05	N04	H6	1.6°	35.5°
C02	N04	C05	H6	180.0°	180.0°
C02	N04	C05	C06	2.1°	35.2°
N04	C02	N01	H4	179.9°	180.0°
N04	C02	N01	H5	0.1°	0.0°
C05	N04	C02	O03	0.1°	4.5°
N04	C05	C06	C07	179.8°	180.0°
N04	C05	C06	H2	0.2°	0.3°
O03	C02	N01	H4	0.0°	0.0°
O03	C02	N01	H5	180.0°	180.0°
O03	C02	N04	H6	179.9°	175.5°
C10	C08	C07	BR09	180.0°	179.9°
C10	C08	C07	C06	0.0°	0.6°
C10	C08	C07	H3	180.0°	179.9°
C05	C06	C07	C08	0.1°	0.6°
C05	C06	C07	H2	180.0°	179.7°
C05	C06	C07	H3	179.8°	179.9°
C06	C05	N04	H6	177.9°	144.8°
C08	C07	C06	H3	180.0°	179.5°
C07	C08	C10	H1	180.0°	180.0°
C08	C07	C06	H2	179.9°	179.8°
BR09	C08	C07	C06	180.0°	179.5°
BR09	C08	C10	H1	0.0°	0.1°
BR09	C08	C07	H3	0.0°	0.0°
H2	C06	C07	H3	0.1°	0.3°

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