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Summary Geometry Related PDB entries

CWS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.31Å	1.33Å	Aromatic
N1	C8A	doub	1.34Å	1.37Å	Aromatic
C2	N3	doub	1.32Å	1.34Å	Aromatic
N3	C4	sing	1.33Å	1.38Å	Aromatic
C4	C4A	doub	1.42Å	1.45Å	Aromatic
C4	NA4	sing	1.38Å	1.35Å
C5	C6	doub	1.36Å	1.38Å	Aromatic
C5	C4A	sing	1.40Å	1.43Å	Aromatic
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	C11	sing	1.51Å	1.51Å
C7	C8	doub	1.36Å	1.36Å	Aromatic
C8	C8A	sing	1.40Å	1.41Å	Aromatic
C4A	C8A	sing	1.42Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
NA4	HA41	sing	0.97Å	1.00Å
NA4	HA42	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8A	115.7°	120.5°
N1	C2	N3	128.6°	122.9°
N1	C2	H2	115.7°	118.5°
N1	C8A	C8	118.3°	122.0°
N1	C8A	C4A	123.2°	118.7°
C2	N3	C4	116.4°	121.5°
N3	C2	H2	115.7°	118.5°
N3	C4	C4A	121.5°	118.2°
N3	C4	NA4	116.9°	120.9°
C4A	C4	NA4	121.6°	120.9°
C4	C4A	C5	127.1°	122.1°
C4	C4A	C8A	114.6°	118.2°
C4	NA4	HA41	109.5°	120.0°
C4	NA4	HA42	109.5°	120.0°
C6	C5	C4A	122.0°	119.5°
C5	C6	C7	118.4°	120.9°
C5	C6	C11	121.1°	119.5°
C6	C5	H5	119.0°	120.3°
C5	C4A	C8A	118.3°	119.7°
C4A	C5	H5	119.0°	120.3°
C7	C6	C11	120.5°	119.6°
C6	C7	C8	122.0°	121.0°
C6	C7	H7	119.0°	119.5°
C6	C11	H111	109.5°	109.5°
C6	C11	H112	109.5°	109.4°
C6	C11	H113	109.5°	109.5°
C7	C8	C8A	120.9°	119.6°
C8	C7	H7	119.0°	119.5°
C7	C8	H8	119.6°	120.2°
C8	C8A	C4A	118.5°	119.3°
C8A	C8	H8	119.5°	120.2°
HA41	NA4	HA42	109.4°	119.9°
H111	C11	H112	109.4°	109.5°
H111	C11	H113	109.4°	109.5°
H112	C11	H113	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	H2	180.0°	179.9°
N1	C2	N3	C4	1.5°	0.1°
C2	N1	C8A	C8	178.1°	180.0°
C2	N1	C8A	C4A	1.5°	0.1°
C8A	N1	C2	N3	0.3°	0.1°
N1	C8A	C4A	C4	1.9°	0.0°
N1	C8A	C4A	C5	179.3°	180.0°
N1	C8A	C8	C7	179.0°	179.9°
N1	C8A	C8	C4A	179.6°	179.9°
C8A	N1	C2	H2	179.7°	180.0°
N1	C8A	C8	H8	1.0°	0.1°
C2	N3	C4	C4A	1.0°	0.1°
C2	N3	C4	NA4	178.6°	180.0°
N3	C4	C4A	NA4	179.6°	180.0°
N3	C4	C4A	C5	179.2°	180.0°
N3	C4	C4A	C8A	0.5°	0.0°
C4	N3	C2	H2	178.5°	180.0°
N3	C4	NA4	HA41	0.0°	0.0°
N3	C4	NA4	HA42	120.0°	180.0°
C4	C4A	C5	C6	177.6°	180.0°
C4	C4A	C5	C8A	178.6°	180.0°
C4	C4A	C8A	C8	177.8°	179.9°
C4A	C4	NA4	HA41	179.6°	180.0°
C4A	C4	NA4	HA42	60.4°	0.0°
C4	C4A	C5	H5	2.4°	0.0°
NA4	C4	C4A	C5	1.2°	0.0°
NA4	C4	C4A	C8A	179.9°	180.0°
C4	NA4	HA41	HA42	120.0°	180.0°
C6	C5	C4A	H5	180.0°	180.0°
C5	C6	C7	C11	176.6°	180.0°
C5	C6	C7	C8	1.4°	0.1°
C6	C5	C4A	C8A	1.0°	0.0°
C5	C6	C7	H7	178.6°	180.0°
C5	C6	C11	H111	88.2°	90.0°
C5	C6	C11	H112	151.8°	150.0°
C5	C6	C11	H113	31.8°	30.1°
C4A	C5	C6	C7	1.2°	0.0°
C4A	C5	C6	C11	175.4°	180.0°
C5	C4A	C8A	C8	1.1°	0.1°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C8A	1.6°	0.2°
C7	C6	C5	H5	178.8°	180.0°
C7	C6	C11	H111	88.3°	90.0°
C7	C6	C11	H112	31.7°	30.0°
C7	C6	C11	H113	151.7°	149.9°
C6	C7	C8	H8	178.4°	180.0°
C11	C6	C7	C8	175.1°	179.9°
C11	C6	C5	H5	4.6°	0.0°
C11	C6	C7	H7	4.8°	0.0°
C6	C11	H111	H112	120.0°	120.0°
C6	C11	H111	H113	120.0°	120.0°
C6	C11	H112	H113	120.0°	119.9°
C7	C8	C8A	H8	180.0°	179.8°
C7	C8	C8A	C4A	1.3°	0.2°
C8A	C8	C7	H7	178.5°	179.9°
C8A	C4A	C5	H5	179.0°	180.0°
C4A	C8A	C8	H8	178.6°	180.0°
H7	C7	C8	H8	1.5°	0.1°
H111	C11	H112	H113	119.9°	120.0°

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