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Summary Geometry Related PDB entries

SDF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C7	sing	1.51Å	1.49Å
C1	C6	sing	1.38Å	1.39Å	Aromatic
P1	O11	sing	1.61Å	1.51Å
P1	O13	sing	1.61Å	1.52Å
S1	C7	sing	1.81Å	1.72Å
CL1	C2	sing	1.74Å	1.78Å
C2	C1	doub	1.38Å	1.41Å	Aromatic
CL2	C4	sing	1.74Å	1.80Å
C3	C2	sing	1.38Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	P1	sing	1.82Å	1.72Å
O11	HO11	sing	0.97Å	0.95Å
O12	P1	doub	1.48Å	1.51Å
O13	HO13	sing	0.97Å	0.95Å
S1	H61	sing	1.35Å	1.30Å
C7	H7	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C1	C6	112.7°	120.0°
C1	C7	S1	114.3°	109.5°
C7	C1	C2	130.1°	120.0°
C1	C7	P1	124.6°	109.5°
C1	C7	H7	95.2°	109.4°
C6	C1	C2	116.8°	120.0°
C1	C6	C5	122.2°	120.0°
C1	C6	H6	118.9°	120.0°
O11	P1	O13	108.9°	109.5°
O11	P1	C7	114.0°	109.5°
P1	O11	HO11	109.5°	114.0°
O11	P1	O12	112.7°	109.5°
O13	P1	C7	97.2°	109.5°
O13	P1	O12	114.4°	109.5°
P1	O13	HO13	109.5°	114.0°
S1	C7	P1	119.6°	109.5°
C7	S1	H61	102.0°	103.0°
S1	C7	H7	114.1°	109.5°
CL1	C2	C1	125.0°	120.0°
CL1	C2	C3	113.9°	120.0°
C1	C2	C3	121.1°	120.0°
CL2	C4	C3	120.3°	120.0°
CL2	C4	C5	121.1°	120.0°
C2	C3	C4	120.8°	120.0°
C2	C3	H3	119.6°	120.0°
C4	C3	H3	119.6°	120.0°
C3	C4	C5	118.6°	120.0°
C4	C5	C6	120.3°	120.0°
C4	C5	H5	119.8°	120.0°
C6	C5	H5	119.9°	120.0°
C5	C6	H6	118.9°	119.9°
C7	P1	O12	108.9°	109.4°
P1	C7	H7	74.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C1	C6	C2	174.3°	179.7°
C1	C7	P1	O11	30.7°	179.1°
C1	C7	P1	O13	83.7°	60.9°
C1	C7	S1	P1	166.7°	120.0°
C1	C7	S1	H7	108.1°	119.9°
C7	C1	C2	CL1	6.2°	0.0°
C7	C1	C2	C3	177.1°	180.0°
C7	C1	C6	C5	178.5°	179.7°
C7	C1	C6	H6	1.5°	0.0°
C1	C7	P1	H7	85.5°	119.9°
C1	C7	P1	O12	157.4°	59.1°
C1	C7	S1	H61	180.0°	60.0°
C6	C1	C7	S1	66.6°	54.1°
C6	C1	C2	CL1	179.3°	179.7°
C6	C1	C2	C3	3.9°	0.3°
C1	C6	C5	C4	2.1°	0.5°
C1	C6	C5	H6	180.0°	179.7°
C1	C6	C5	H5	178.0°	179.7°
C6	C1	C7	P1	99.4°	66.0°
C6	C1	C7	H7	174.0°	174.1°
O11	P1	O13	C7	118.4°	120.0°
O11	P1	O13	O12	127.1°	120.0°
O11	P1	C7	S1	164.0°	59.0°
O11	P1	C7	O12	126.8°	120.0°
O11	P1	O13	HO13	127.1°	55.0°
O11	P1	C7	H7	54.9°	61.0°
O13	P1	C7	S1	81.6°	179.0°
O13	P1	C7	O12	118.8°	120.0°
O13	P1	O11	HO11	128.0°	60.0°
O13	P1	C7	H7	169.3°	59.0°
S1	C7	C1	C2	106.7°	126.2°
S1	C7	P1	H7	109.2°	120.0°
S1	C7	P1	O12	37.3°	61.0°
CL1	C2	C1	C3	176.7°	180.0°
CL1	C2	C3	C4	178.7°	180.0°
CL1	C2	C3	H3	1.3°	0.1°
C1	C2	C3	C4	1.6°	0.1°
C1	C2	C3	H3	178.4°	179.9°
C2	C1	C6	C5	4.2°	0.6°
C2	C1	C6	H6	175.8°	179.7°
C2	C1	C7	P1	87.3°	113.7°
C2	C1	C7	H7	12.6°	6.2°
CL2	C4	C3	C2	179.7°	180.0°
CL2	C4	C3	C5	179.7°	179.9°
CL2	C4	C3	H3	0.3°	0.1°
CL2	C4	C5	C6	179.9°	179.7°
CL2	C4	C5	H5	0.1°	0.1°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.6°	0.1°
C3	C4	C5	C6	0.5°	0.2°
C3	C4	C5	H5	179.5°	180.0°
H3	C3	C4	C5	179.3°	180.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	177.9°	179.8°
H5	C5	C6	H6	2.0°	0.1°
C7	P1	O11	HO11	124.7°	180.0°
C7	P1	O13	HO13	114.5°	65.0°
P1	C7	S1	H61	13.3°	60.0°
HO11	O11	P1	O12	0.0°	60.0°
O12	P1	O13	HO13	0.0°	175.0°
O12	P1	C7	H7	71.9°	179.0°
H61	S1	C7	H7	71.9°	180.0°

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