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Summary Geometry Related PDB entries

QH3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C02	sing	1.74Å	1.72Å
C02	C03	sing	1.38Å	1.39Å	Aromatic
C02	C12	doub	1.39Å	1.39Å	Aromatic
C03	C04	doub	1.38Å	1.39Å	Aromatic
C04	C05	sing	1.38Å	1.41Å	Aromatic
C05	C06	sing	1.51Å	1.50Å
C05	C11	doub	1.38Å	1.38Å	Aromatic
C06	S07	sing	1.81Å	1.78Å
S07	C08	sing	1.76Å	1.78Å
C08	N09	doub	1.30Å	1.31Å
C08	N10	sing	1.38Å	1.29Å
C11	C12	sing	1.38Å	1.37Å	Aromatic
C12	CL2	sing	1.74Å	1.72Å
C03	H03	sing	1.08Å	1.08Å
C04	H04	sing	1.08Å	1.08Å
C06	H061	sing	1.09Å	1.10Å
C06	H062	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
N09	H09	sing	0.97Å	1.00Å
N10	H101	sing	0.97Å	1.00Å
N10	H102	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C02	C03	120.7°	120.0°
CL1	C02	C12	119.0°	120.0°
C03	C02	C12	120.3°	120.0°
C02	C03	C04	119.0°	120.0°
C02	C03	H03	120.5°	120.0°
C02	C12	C11	120.9°	120.0°
C02	C12	CL2	120.8°	120.0°
C03	C04	C05	120.1°	120.0°
C04	C03	H03	120.5°	119.9°
C03	C04	H04	120.0°	120.0°
C04	C05	C06	122.8°	120.0°
C04	C05	C11	120.2°	120.1°
C05	C04	H04	120.0°	120.0°
C06	C05	C11	117.1°	120.0°
C05	C06	S07	117.3°	109.5°
C05	C06	H061	107.5°	109.5°
C05	C06	H062	107.5°	109.5°
C05	C11	C12	119.5°	120.0°
C05	C11	H11	120.3°	120.0°
C06	S07	C08	112.3°	100.0°
S07	C06	H061	107.5°	109.5°
S07	C06	H062	107.5°	109.4°
S07	C08	N09	124.1°	120.0°
S07	C08	N10	117.0°	120.0°
N09	C08	N10	118.8°	120.0°
C08	N09	H09	112.0°	120.0°
C08	N10	H101	120.0°	120.0°
C08	N10	H102	120.0°	120.0°
C11	C12	CL2	118.2°	120.0°
C12	C11	H11	120.2°	120.0°
H061	C06	H062	109.5°	109.5°
H101	N10	H102	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C02	C03	C12	179.3°	179.7°
CL1	C02	C03	C04	179.4°	180.0°
CL1	C02	C12	C11	179.3°	179.7°
CL1	C02	C12	CL2	0.5°	0.0°
CL1	C02	C03	H03	0.6°	0.0°
C02	C03	C04	H03	180.0°	180.0°
C02	C03	C04	C05	0.2°	0.0°
C03	C02	C12	C11	0.0°	0.6°
C03	C02	C12	CL2	179.8°	179.7°
C02	C03	C04	H04	179.8°	180.0°
C12	C02	C03	C04	0.1°	0.3°
C02	C12	C11	C05	0.4°	0.6°
C02	C12	C11	CL2	179.7°	179.7°
C12	C02	C03	H03	179.9°	179.7°
C02	C12	C11	H11	179.6°	179.7°
C03	C04	C05	H04	180.0°	180.0°
C03	C04	C05	C06	179.0°	180.0°
C03	C04	C05	C11	0.5°	0.0°
C04	C05	C06	C11	179.6°	180.0°
C04	C05	C06	S07	76.7°	90.0°
C04	C05	C11	C12	0.7°	0.3°
C05	C04	C03	H03	179.9°	180.0°
C04	C05	C06	H061	162.2°	150.0°
C04	C05	C06	H062	44.4°	29.9°
C04	C05	C11	H11	179.3°	180.0°
C05	C06	S07	H061	121.1°	120.1°
C05	C06	S07	H062	121.1°	120.0°
C05	C06	S07	C08	70.1°	180.0°
C06	C05	C11	C12	178.9°	179.7°
C06	C05	C04	H04	1.0°	0.0°
C05	C06	H061	H062	116.4°	120.0°
C06	C05	C11	H11	1.1°	0.0°
C11	C05	C06	S07	102.9°	90.0°
C05	C11	C12	H11	180.0°	179.8°
C05	C11	C12	CL2	179.8°	179.7°
C11	C05	C04	H04	179.4°	180.0°
C11	C05	C06	H061	18.2°	30.0°
C11	C05	C06	H062	136.0°	150.0°
C06	S07	C08	N09	11.4°	0.0°
C06	S07	C08	N10	164.8°	180.0°
S07	C06	H061	H062	116.4°	119.9°
S07	C08	N09	N10	176.2°	180.0°
C08	S07	C06	H061	51.1°	59.9°
C08	S07	C06	H062	168.8°	60.0°
S07	C08	N09	H09	176.2°	180.0°
S07	C08	N10	H101	176.5°	0.1°
S07	C08	N10	H102	3.5°	180.0°
N09	C08	N10	H101	0.0°	180.0°
N09	C08	N10	H102	180.0°	0.1°
N10	C08	N09	H09	0.0°	0.1°
C08	N10	H101	H102	180.0°	179.9°
CL2	C12	C11	H11	0.2°	0.0°
H03	C03	C04	H04	0.2°	0.0°

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