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Summary Geometry Related PDB entries

SAN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.40Å	1.40Å
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.41Å	Aromatic
N1	HN11	sing	0.97Å	1.02Å
N1	HN12	sing	0.97Å	1.02Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	S	sing	1.76Å	1.72Å
C5	C6	doub	1.38Å	1.37Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
S	N2	sing	1.66Å	1.52Å
S	O1	doub	1.42Å	1.58Å
S	O2	doub	1.42Å	1.55Å
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	121.6°	120.0°
N1	C1	C6	116.2°	120.1°
C1	N1	HN11	121.6°	120.0°
C1	N1	HN12	107.9°	120.0°
C2	C1	C6	122.2°	119.9°
C1	C2	C3	118.6°	119.9°
C1	C2	H2	120.7°	120.1°
C1	C6	C5	120.9°	119.9°
C1	C6	H6	121.0°	120.0°
HN11	N1	HN12	108.0°	120.1°
C3	C2	H2	120.7°	120.1°
C2	C3	C4	116.5°	120.0°
C2	C3	H3	121.2°	119.9°
C4	C3	H3	122.3°	120.0°
C3	C4	C5	126.1°	120.2°
C3	C4	S	119.3°	119.9°
C5	C4	S	114.6°	119.9°
C4	C5	C6	115.7°	120.0°
C4	C5	H5	122.7°	120.0°
C4	S	N2	100.7°	107.4°
C4	S	O1	110.2°	105.8°
C4	S	O2	114.2°	105.8°
C6	C5	H5	121.6°	119.9°
C5	C6	H6	118.2°	120.1°
N2	S	O1	117.9°	105.8°
N2	S	O2	107.5°	105.8°
S	N2	HN21	100.7°	119.9°
S	N2	HN22	115.6°	120.0°
O1	S	O2	106.6°	125.4°
HN21	N2	HN22	115.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	C6	179.0°	179.8°
C1	N1	HN11	HN12	125.4°	179.7°
N1	C1	C2	C3	179.7°	180.0°
N1	C1	C2	H2	0.3°	0.0°
N1	C1	C6	C5	179.0°	179.8°
N1	C1	C6	H6	1.0°	0.2°
C2	C1	N1	HN11	179.9°	180.0°
C2	C1	N1	HN12	54.7°	0.3°
C1	C2	C3	H2	179.9°	180.0°
C1	C2	C3	C4	0.9°	0.0°
C1	C2	C3	H3	179.0°	180.0°
C2	C1	C6	C5	2.0°	0.4°
C2	C1	C6	H6	178.0°	180.0°
C6	C1	N1	HN11	1.0°	0.2°
C6	C1	N1	HN12	124.4°	179.4°
C6	C1	C2	C3	0.7°	0.2°
C6	C1	C2	H2	179.3°	179.8°
C1	C6	C5	C4	3.2°	0.5°
C1	C6	C5	H6	180.0°	179.6°
C1	C6	C5	H5	176.7°	179.8°
C2	C3	C4	H3	179.9°	180.0°
C2	C3	C4	C5	2.5°	0.0°
C2	C3	C4	S	179.3°	179.9°
H2	C2	C3	C4	179.2°	180.0°
H2	C2	C3	H3	0.9°	0.0°
C3	C4	C5	S	178.2°	179.9°
C3	C4	C5	C6	3.6°	0.3°
C3	C4	C5	H5	176.3°	180.0°
C3	C4	S	N2	111.3°	90.0°
C3	C4	S	O1	123.5°	157.4°
C3	C4	S	O2	3.5°	22.5°
H3	C3	C4	C5	177.4°	180.0°
H3	C3	C4	S	0.7°	0.1°
C4	C5	C6	H5	179.9°	179.7°
C4	C5	C6	H6	176.8°	179.9°
C5	C4	S	N2	67.0°	90.1°
C5	C4	S	O1	58.2°	22.5°
C5	C4	S	O2	178.1°	157.4°
S	C4	C5	C6	178.1°	179.8°
S	C4	C5	H5	1.9°	0.1°
C4	S	N2	O1	119.8°	112.6°
C4	S	N2	O2	119.8°	112.6°
C4	S	O1	O2	124.4°	123.2°
C4	S	N2	HN21	180.0°	180.0°
C4	S	N2	HN22	54.7°	0.0°
H5	C5	C6	H6	3.2°	0.2°
N2	S	O1	O2	120.9°	123.1°
S	N2	HN21	HN22	125.3°	180.0°
O1	S	N2	HN21	60.2°	67.4°
O1	S	N2	HN22	65.1°	112.6°
O2	S	N2	HN21	60.2°	67.4°
O2	S	N2	HN22	174.5°	112.6°

223532

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