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Summary Geometry Related PDB entries

B2J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C2	S3	sing	1.81Å	1.84Å
S3	C4	sing	1.76Å	1.76Å
C4	N5	doub	1.33Å	1.34Å	Aromatic
C4	N6	sing	1.33Å	1.34Å	Aromatic
N5	C10	sing	1.33Å	1.35Å	Aromatic
N6	C7	doub	1.32Å	1.36Å	Aromatic
C7	C8	sing	1.51Å	1.56Å
C7	N9	sing	1.32Å	1.35Å	Aromatic
N9	C10	doub	1.33Å	1.35Å	Aromatic
C10	N11	sing	1.38Å	1.33Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
N11	HN11	sing	0.97Å	1.00Å
N11	HN1A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	S3	112.6°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.5°
C1	C2	H2	108.5°	109.5°
C1	C2	H2A	108.5°	109.4°
C2	S3	C4	103.5°	100.0°
S3	C2	H2	108.4°	109.5°
S3	C2	H2A	108.4°	109.5°
S3	C4	N5	116.7°	120.1°
S3	C4	N6	122.4°	120.1°
N5	C4	N6	120.9°	119.8°
C4	N5	C10	120.2°	119.9°
C4	N6	C7	119.6°	120.1°
N5	C10	N9	119.1°	119.9°
N5	C10	N11	119.4°	120.1°
N6	C7	C8	121.1°	119.9°
N6	C7	N9	119.3°	120.2°
C8	C7	N9	119.5°	120.0°
C7	C8	H8	109.5°	109.5°
C7	C8	H8A	109.5°	109.4°
C7	C8	H8B	109.4°	109.5°
C7	N9	C10	120.6°	120.2°
N9	C10	N11	121.2°	120.0°
C10	N11	HN11	109.5°	120.0°
C10	N11	HN1A	109.5°	120.1°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.5°
H2	C2	H2A	110.5°	109.5°
H8	C8	H8A	109.4°	109.4°
H8	C8	H8B	109.5°	109.5°
H8A	C8	H8B	109.5°	109.5°
HN11	N11	HN1A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	S3	H2	120.0°	120.0°
C1	C2	S3	H2A	120.0°	120.0°
C1	C2	S3	C4	177.7°	180.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	H2	H2A	118.8°	120.0°
C2	S3	C4	N5	152.8°	0.0°
C2	S3	C4	N6	28.2°	179.7°
S3	C2	C1	H1	180.0°	180.0°
S3	C2	C1	H1A	60.0°	60.0°
S3	C2	C1	H1B	60.0°	60.0°
S3	C2	H2	H2A	118.7°	120.1°
S3	C4	N5	N6	179.0°	179.7°
S3	C4	N5	C10	180.0°	180.0°
S3	C4	N6	C7	178.4°	180.0°
C4	S3	C2	H2	62.3°	60.0°
C4	S3	C2	H2A	57.7°	60.0°
N5	C4	N6	C7	0.5°	0.2°
C4	N5	C10	N9	4.7°	0.0°
C4	N5	C10	N11	179.5°	180.0°
N6	C4	N5	C10	1.1°	0.2°
C4	N6	C7	C8	177.1°	180.0°
C4	N6	C7	N9	1.7°	0.0°
N5	C10	N9	C7	6.9°	0.2°
N5	C10	N9	N11	174.7°	180.0°
N5	C10	N11	HN11	0.0°	0.0°
N5	C10	N11	HN1A	120.0°	180.0°
N6	C7	C8	N9	175.5°	180.0°
N6	C7	N9	C10	5.4°	0.3°
N6	C7	C8	H8	0.0°	90.1°
N6	C7	C8	H8A	120.0°	150.0°
N6	C7	C8	H8B	120.0°	30.0°
C8	C7	N9	C10	179.1°	179.8°
C7	C8	H8	H8A	120.0°	119.9°
C7	C8	H8	H8B	120.0°	120.1°
C7	C8	H8A	H8B	120.0°	120.0°
C7	N9	C10	N11	178.4°	179.8°
N9	C7	C8	H8	175.5°	89.9°
N9	C7	C8	H8A	55.5°	30.0°
N9	C7	C8	H8B	64.5°	150.0°
N9	C10	N11	HN11	174.6°	180.0°
N9	C10	N11	HN1A	65.4°	0.0°
C10	N11	HN11	HN1A	120.0°	180.0°
H1	C1	H1A	H1B	119.9°	120.0°
H1	C1	C2	H2	60.0°	60.0°
H1	C1	C2	H2A	60.0°	60.0°
H1A	C1	C2	H2	60.0°	59.9°
H1A	C1	C2	H2A	180.0°	179.9°
H1B	C1	C2	H2	180.0°	180.0°
H1B	C1	C2	H2A	60.0°	60.1°
H8	C8	H8A	H8B	120.0°	120.0°

246704

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