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Summary Geometry Related PDB entries

TU0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR	C4	sing	1.89Å	1.89Å
C4	C3	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C6	C1	doub	1.40Å	1.48Å	Aromatic
C6	C7	sing	1.48Å	1.50Å
C1	O13	sing	1.36Å	1.34Å
C7	C8	doub	1.33Å	1.34Å
C8	S9	sing	1.76Å	1.60Å
S9	O10	sing	1.52Å	1.49Å
S9	O11	doub	1.42Å	1.48Å
S9	O12	doub	1.42Å	1.49Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
O13	H13	sing	0.97Å	0.95Å
C8	H8	sing	1.08Å	1.08Å
O10	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR	C4	C3	117.9°	119.9°
BR	C4	C5	119.4°	119.9°
C3	C4	C5	122.7°	120.3°
C4	C3	C2	120.0°	120.3°
C4	C3	H3	120.0°	119.8°
C4	C5	C6	119.7°	119.9°
C4	C5	H5	120.1°	120.1°
C3	C2	C1	118.9°	120.1°
C2	C3	H3	120.0°	119.9°
C3	C2	H2	120.5°	119.9°
C2	C1	C6	121.3°	119.8°
C2	C1	O13	118.2°	120.1°
C1	C2	H2	120.5°	120.0°
C5	C6	C1	117.3°	119.6°
C5	C6	C7	123.3°	120.2°
C6	C5	H5	120.2°	120.0°
C1	C6	C7	119.4°	120.2°
C6	C1	O13	120.4°	120.1°
C6	C7	C8	126.7°	120.0°
C6	C7	H7	116.7°	120.0°
C1	O13	H13	109.5°	114.0°
C7	C8	S9	121.9°	120.0°
C8	C7	H7	116.7°	120.0°
C7	C8	H8	119.1°	120.0°
C8	S9	O10	107.0°	107.2°
C8	S9	O11	108.3°	106.4°
C8	S9	O12	109.3°	106.4°
S9	C8	H8	119.1°	120.0°
O10	S9	O11	109.9°	106.4°
O10	S9	O12	112.5°	106.4°
S9	O10	H10	109.5°	114.0°
O11	S9	O12	109.8°	123.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR	C4	C3	C5	179.6°	179.8°
BR	C4	C3	C2	179.8°	180.0°
BR	C4	C5	C6	179.2°	180.0°
BR	C4	C3	H3	0.3°	0.0°
BR	C4	C5	H5	0.8°	0.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.6°	0.0°
C3	C4	C5	C6	0.5°	0.3°
C3	C4	C5	H5	179.6°	179.7°
C4	C3	C2	H2	179.4°	180.0°
C5	C4	C3	C2	0.1°	0.3°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C1	0.6°	0.0°
C4	C5	C6	C7	178.4°	180.0°
C5	C4	C3	H3	179.9°	179.7°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C6	0.5°	0.3°
C3	C2	C1	O13	179.7°	180.0°
C2	C1	C6	C5	0.1°	0.3°
C2	C1	C6	O13	179.8°	179.7°
C2	C1	C6	C7	178.0°	179.7°
C1	C2	C3	H3	179.4°	180.0°
C2	C1	O13	H13	180.0°	90.0°
C5	C6	C1	C7	177.9°	180.0°
C5	C6	C1	O13	179.7°	180.0°
C5	C6	C7	C8	27.0°	0.0°
C5	C6	C7	H7	153.0°	180.0°
C1	C6	C7	C8	155.2°	180.0°
C1	C6	C5	H5	179.5°	180.0°
C6	C1	C2	H2	179.5°	179.7°
C1	C6	C7	H7	24.7°	0.0°
C6	C1	O13	H13	0.1°	89.7°
C7	C6	C1	O13	1.8°	0.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	S9	179.1°	180.0°
C7	C6	C5	H5	1.7°	0.0°
C6	C7	C8	H8	0.9°	0.0°
O13	C1	C2	H2	0.3°	0.0°
C7	C8	S9	H8	180.0°	180.0°
C7	C8	S9	O10	106.0°	115.0°
C7	C8	S9	O11	135.6°	131.4°
C7	C8	S9	O12	16.1°	1.5°
C8	S9	O10	O11	117.3°	113.6°
C8	S9	O10	O12	120.1°	113.5°
C8	S9	O11	O12	119.2°	123.0°
S9	C8	C7	H7	0.9°	0.0°
C8	S9	O10	H10	117.3°	180.0°
O10	S9	O11	O12	124.2°	122.9°
O10	S9	C8	H8	74.0°	65.0°
O11	S9	C8	H8	44.4°	48.5°
O11	S9	O10	H10	0.0°	66.5°
O12	S9	C8	H8	163.9°	178.5°
O12	S9	O10	H10	122.6°	66.4°
H3	C3	C2	H2	0.6°	0.0°
H7	C7	C8	H8	179.1°	NaN°

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