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Summary Geometry Related PDB entries

4TB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.78Å	1.77Å	Aromatic
S1	C5	sing	1.78Å	1.74Å	Aromatic
C2	C3	doub	1.36Å	1.34Å	Aromatic
C2	C6	sing	1.51Å	1.51Å
C3	C4	sing	1.38Å	1.46Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.35Å	1.35Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.53Å	1.53Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C7	C8	sing	1.53Å	1.53Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.11Å
C8	C9	sing	1.51Å	1.52Å
C8	H81	sing	1.09Å	1.12Å
C8	H82	sing	1.09Å	1.11Å
C9	O1	sing	1.34Å	1.25Å
C9	O2	doub	1.21Å	1.25Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C5	90.5°	98.1°
S1	C2	C3	111.9°	101.9°
S1	C2	C6	120.1°	129.0°
S1	C5	C4	112.4°	101.9°
S1	C5	H5	134.6°	129.1°
C3	C2	C6	128.0°	129.0°
C2	C3	C4	112.6°	119.0°
C2	C3	H3	119.9°	120.5°
C2	C6	C7	115.5°	109.5°
C2	C6	H61	110.0°	109.4°
C2	C6	H62	110.0°	109.5°
C4	C3	H3	127.5°	120.5°
C3	C4	C5	112.6°	119.1°
C3	C4	H4	127.2°	120.5°
C5	C4	H4	120.2°	120.5°
C4	C5	H5	113.0°	129.0°
C7	C6	H61	110.0°	109.5°
C7	C6	H62	110.0°	109.5°
C6	C7	C8	113.3°	109.5°
C6	C7	H71	110.8°	109.4°
C6	C7	H72	110.8°	109.5°
H61	C6	H62	100.2°	109.4°
C8	C7	H71	110.8°	109.5°
C8	C7	H72	110.8°	109.5°
C7	C8	C9	113.7°	109.5°
C7	C8	H81	110.6°	109.4°
C7	C8	H82	110.6°	109.5°
H71	C7	H72	99.5°	109.5°
C9	C8	H81	110.7°	109.4°
C9	C8	H82	110.7°	109.5°
C8	C9	O1	118.4°	120.1°
C8	C9	O2	119.7°	120.0°
H81	C8	H82	99.7°	109.4°
O1	C9	O2	121.9°	119.9°
C9	O1	HO1	118.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	C6	178.6°	179.7°
S1	C2	C3	C4	0.1°	0.5°
S1	C2	C3	H3	179.9°	180.0°
C2	S1	C5	C4	0.0°	0.0°
C2	S1	C5	H5	179.9°	180.0°
S1	C2	C6	C7	49.4°	90.0°
S1	C2	C6	H61	75.9°	150.1°
S1	C2	C6	H62	174.7°	30.1°
C5	S1	C2	C3	0.1°	0.3°
C5	S1	C2	C6	178.7°	180.0°
S1	C5	C4	C3	0.0°	0.3°
S1	C5	C4	H5	180.0°	180.0°
S1	C5	C4	H4	180.0°	180.0°
C2	C3	C4	H3	180.0°	179.5°
C2	C3	C4	C5	0.1°	0.6°
C2	C3	C4	H4	179.9°	179.7°
C3	C2	C6	C7	132.1°	89.7°
C3	C2	C6	H61	102.7°	30.3°
C3	C2	C6	H62	6.8°	150.3°
C6	C2	C3	C4	178.5°	179.8°
C6	C2	C3	H3	1.4°	0.3°
C2	C6	C7	H61	125.2°	120.0°
C2	C6	C7	H62	125.2°	120.1°
C2	C6	H61	H62	115.8°	120.0°
C2	C6	C7	C8	66.1°	180.0°
C2	C6	C7	H71	59.2°	60.0°
C2	C6	C7	H72	168.7°	60.0°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	H5	180.0°	179.7°
H3	C3	C4	C5	180.0°	180.0°
H3	C3	C4	H4	0.0°	0.3°
H4	C4	C5	H5	0.0°	0.0°
C7	C6	H61	H62	115.9°	120.0°
C6	C7	C8	H71	125.2°	119.9°
C6	C7	C8	H72	125.3°	120.0°
C6	C7	H71	H72	116.7°	120.0°
C6	C7	C8	C9	69.8°	179.9°
C6	C7	C8	H81	55.5°	60.0°
C6	C7	C8	H82	164.9°	59.9°
H61	C6	C7	C8	168.7°	60.1°
H61	C6	C7	H71	66.1°	180.0°
H61	C6	C7	H72	43.4°	60.0°
H62	C6	C7	C8	59.2°	59.9°
H62	C6	C7	H71	175.6°	60.0°
H62	C6	C7	H72	66.1°	180.0°
C8	C7	H71	H72	116.7°	120.0°
C7	C8	C9	H81	125.2°	119.9°
C7	C8	C9	H82	125.2°	120.1°
C7	C8	H81	H82	116.5°	120.0°
C7	C8	C9	O1	161.1°	180.0°
C7	C8	C9	O2	18.6°	0.1°
H71	C7	C8	C9	165.0°	60.1°
H71	C7	C8	H81	69.8°	180.0°
H71	C7	C8	H82	39.7°	60.0°
H72	C7	C8	C9	55.5°	59.9°
H72	C7	C8	H81	179.3°	60.0°
H72	C7	C8	H82	69.8°	179.9°
C9	C8	H81	H82	116.6°	120.0°
C8	C9	O1	O2	179.7°	179.9°
C8	C9	O1	HO1	180.0°	179.9°
H81	C8	C9	O1	35.9°	60.1°
H81	C8	C9	O2	143.8°	120.1°
H82	C8	C9	O1	73.7°	59.9°
H82	C8	C9	O2	106.6°	120.0°
O2	C9	O1	HO1	0.3°	0.0°

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PDB entries from 2024-07-17

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