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Summary Geometry Related PDB entries

SW1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.47Å	1.45Å
C1	C2	sing	1.51Å	1.51Å
S1	C3	sing	1.76Å	1.73Å	Aromatic
S1	C4	sing	1.76Å	1.73Å	Aromatic
C2	N2	sing	1.31Å	1.37Å	Aromatic
C2	C3	doub	1.34Å	1.40Å	Aromatic
N2	C4	doub	1.30Å	1.35Å	Aromatic
S2	C5	sing	1.76Å	1.72Å	Aromatic
S2	C8	sing	1.76Å	1.73Å	Aromatic
C4	C5	sing	1.47Å	1.49Å
C5	C6	doub	1.35Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C7	C8	doub	1.34Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
N1	HN1	sing	1.01Å	1.00Å
N1	HN1A	sing	1.01Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	110.1°	109.5°
N1	C1	H1	109.3°	109.5°
N1	C1	H1A	109.2°	109.5°
C1	N1	HN1	109.5°	111.0°
C1	N1	HN1A	109.5°	111.0°
C1	C2	N2	123.2°	122.0°
C1	C2	C3	124.2°	122.0°
C2	C1	H1	109.2°	109.5°
C2	C1	H1A	109.3°	109.5°
C3	S1	C4	89.5°	89.8°
S1	C3	C2	111.5°	108.3°
S1	C3	H3	124.2°	125.9°
S1	C4	N2	113.6°	109.1°
S1	C4	C5	124.6°	125.4°
N2	C2	C3	112.5°	115.9°
C2	N2	C4	112.8°	116.9°
C2	C3	H3	124.2°	125.9°
N2	C4	C5	121.8°	125.5°
C5	S2	C8	90.6°	91.0°
S2	C5	C4	122.1°	125.3°
S2	C5	C6	113.3°	109.4°
S2	C8	C7	111.8°	109.7°
S2	C8	H8	124.1°	125.1°
C4	C5	C6	124.6°	125.3°
C5	C6	C7	111.2°	114.6°
C5	C6	H6	124.4°	122.6°
C6	C7	C8	113.1°	115.1°
C7	C6	H6	124.4°	122.7°
C6	C7	H7	123.4°	122.5°
C8	C7	H7	123.5°	122.4°
C7	C8	H8	124.1°	125.1°
H1	C1	H1A	109.7°	109.4°
HN1	N1	HN1A	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	H1	120.0°	120.0°
N1	C1	C2	H1A	120.0°	120.0°
N1	C1	C2	N2	38.9°	85.0°
N1	C1	C2	C3	141.6°	95.1°
N1	C1	H1	H1A	119.7°	120.0°
C1	N1	HN1	HN1A	120.0°	124.0°
C1	C2	C3	S1	179.7°	180.0°
C1	C2	N2	C3	179.6°	180.0°
C1	C2	N2	C4	179.6°	180.0°
C2	C1	H1	H1A	119.7°	120.0°
C2	C1	N1	HN1	180.0°	56.0°
C2	C1	N1	HN1A	60.0°	180.0°
C1	C2	C3	H3	0.2°	0.0°
S1	C3	C2	N2	0.1°	0.0°
S1	C3	C2	H3	180.0°	180.0°
C3	S1	C4	N2	0.1°	0.0°
C3	S1	C4	C5	179.7°	179.9°
S1	C4	N2	C2	0.1°	0.1°
C4	S1	C3	C2	0.1°	0.0°
S1	C4	N2	C5	179.6°	179.9°
S1	C4	C5	S2	159.0°	180.0°
S1	C4	C5	C6	21.3°	0.1°
C4	S1	C3	H3	179.9°	180.0°
C2	N2	C4	C5	179.7°	180.0°
N2	C2	C1	H1	158.9°	155.0°
N2	C2	C1	H1A	81.1°	35.0°
N2	C2	C3	H3	179.9°	180.0°
C3	C2	N2	C4	0.0°	0.1°
C3	C2	C1	H1	21.5°	25.0°
C3	C2	C1	H1A	98.4°	144.9°
N2	C4	C5	S2	20.6°	0.1°
N2	C4	C5	C6	159.1°	180.0°
S2	C5	C4	C6	179.7°	179.9°
S2	C5	C6	C7	0.0°	0.0°
C5	S2	C8	C7	0.3°	0.0°
S2	C5	C6	H6	179.9°	180.0°
C5	S2	C8	H8	179.7°	180.0°
C8	S2	C5	C4	179.9°	180.0°
C8	S2	C5	C6	0.1°	0.0°
S2	C8	C7	C6	0.4°	0.0°
S2	C8	C7	H8	180.0°	180.0°
S2	C8	C7	H7	179.6°	180.0°
C4	C5	C6	C7	179.7°	180.0°
C4	C5	C6	H6	0.3°	0.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.3°	0.0°
C5	C6	C7	H7	179.7°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	H8	179.7°	180.0°
C8	C7	C6	H6	179.7°	180.0°
H1	C1	N1	HN1	60.0°	176.1°
H1	C1	N1	HN1A	60.0°	60.0°
H1A	C1	N1	HN1	60.0°	64.0°
H1A	C1	N1	HN1A	180.0°	60.0°
H6	C6	C7	H7	0.3°	0.0°
H7	C7	C8	H8	0.3°	0.0°

223532

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