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Summary Geometry Related PDB entries

F90

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C1	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C1	C12	sing	1.38Å	1.43Å	Aromatic
C2	S3	sing	1.81Å	1.84Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C4	S3	sing	1.76Å	1.76Å
N5	C4	doub	1.30Å	1.29Å
C4	N6	sing	1.38Å	1.35Å
N5	HN5	sing	0.97Å	1.00Å
N6	HN6	sing	0.97Å	1.00Å
N6	HN6A	sing	0.97Å	1.00Å
C7	C8	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	CL10	sing	1.74Å	1.72Å
C9	C11	sing	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C1	C2	128.1°	120.0°
C7	C1	C12	117.6°	120.1°
C1	C7	C8	119.4°	120.0°
C1	C7	H7	120.3°	120.0°
C2	C1	C12	114.0°	120.0°
C1	C2	S3	104.3°	109.5°
C1	C2	H2	111.2°	109.5°
C1	C2	H2A	111.3°	109.5°
C1	C12	C11	122.7°	120.0°
C1	C12	H12	118.7°	120.0°
S3	C2	H2	111.2°	109.4°
S3	C2	H2A	111.2°	109.5°
C2	S3	C4	100.1°	100.0°
H2	C2	H2A	107.6°	109.5°
S3	C4	N5	124.4°	120.0°
S3	C4	N6	109.9°	120.0°
N5	C4	N6	125.1°	120.0°
C4	N5	HN5	112.0°	119.9°
C4	N6	HN6	120.0°	120.0°
C4	N6	HN6A	120.0°	120.0°
HN6	N6	HN6A	120.0°	120.0°
C8	C7	H7	120.3°	120.0°
C7	C8	C9	121.8°	120.0°
C7	C8	H8	119.1°	120.0°
C9	C8	H8	119.1°	120.0°
C8	C9	CL10	119.6°	120.0°
C8	C9	C11	120.6°	119.9°
CL10	C9	C11	119.8°	120.0°
C9	C11	C12	117.8°	120.0°
C9	C11	H11	121.1°	120.0°
C12	C11	H11	121.1°	120.0°
C11	C12	H12	118.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C1	C2	C12	172.8°	179.7°
C7	C1	C2	S3	90.2°	89.7°
C7	C1	C2	H2	29.8°	30.3°
C7	C1	C2	H2A	149.8°	150.3°
C1	C7	C8	H7	180.0°	179.9°
C1	C7	C8	C9	0.2°	0.0°
C1	C7	C8	H8	179.8°	180.0°
C7	C1	C12	C11	3.7°	0.1°
C7	C1	C12	H12	176.3°	179.7°
C1	C2	S3	H2	120.0°	120.0°
C1	C2	S3	H2A	120.0°	120.0°
C1	C2	H2	H2A	122.1°	120.1°
C1	C2	S3	C4	173.4°	180.0°
C2	C1	C7	C8	175.6°	179.7°
C2	C1	C7	H7	4.4°	0.3°
C2	C1	C12	C11	177.3°	179.7°
C2	C1	C12	H12	2.7°	0.0°
C12	C1	C2	S3	82.6°	90.0°
C12	C1	C2	H2	157.4°	150.1°
C12	C1	C2	H2A	37.4°	30.0°
C12	C1	C7	C8	3.0°	0.1°
C12	C1	C7	H7	177.0°	180.0°
C1	C12	C11	C9	1.3°	0.0°
C1	C12	C11	H12	180.0°	179.8°
C1	C12	C11	H11	178.7°	179.9°
S3	C2	H2	H2A	122.1°	120.0°
C2	S3	C4	N5	3.1°	0.0°
C2	S3	C4	N6	174.4°	180.0°
H2	C2	S3	C4	66.6°	60.0°
H2A	C2	S3	C4	53.4°	60.0°
S3	C4	N5	N6	170.0°	180.0°
S3	C4	N5	HN5	170.0°	180.0°
S3	C4	N6	HN6	171.2°	0.0°
S3	C4	N6	HN6A	8.7°	180.0°
N5	C4	N6	HN6	0.0°	180.0°
N5	C4	N6	HN6A	180.0°	0.0°
N6	C4	N5	HN5	0.0°	0.0°
C4	N6	HN6	HN6A	180.0°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	CL10	178.8°	180.0°
C7	C8	C9	C11	2.3°	0.0°
H7	C7	C8	C9	179.8°	180.0°
H7	C7	C8	H8	0.2°	0.0°
C8	C9	CL10	C11	178.9°	180.0°
C8	C9	C11	C12	1.7°	0.0°
C8	C9	C11	H11	178.3°	180.0°
H8	C8	C9	CL10	1.2°	0.0°
H8	C8	C9	C11	177.7°	180.0°
CL10	C9	C11	C12	179.4°	180.0°
CL10	C9	C11	H11	0.6°	0.0°
C9	C11	C12	H11	180.0°	180.0°
C9	C11	C12	H12	178.7°	179.7°
H11	C11	C12	H12	1.3°	0.3°

218853

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