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Summary Geometry Related PDB entries

TTF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.37Å	1.41Å	Aromatic
C1	C4	doub	1.36Å	1.37Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	doub	1.39Å	1.35Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	S1	sing	1.79Å	1.72Å	Aromatic
C3	C5	sing	1.41Å	1.56Å
S1	C4	sing	1.73Å	1.69Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	O1	doub	1.21Å	1.30Å
C5	C6	sing	1.51Å	1.56Å
C6	C7	sing	1.51Å	1.53Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C7	C8	sing	1.51Å	1.59Å
C7	O2	doub	1.21Å	1.23Å
C8	F1	sing	1.40Å	1.30Å
C8	F2	sing	1.40Å	1.31Å
C8	F3	sing	1.40Å	1.38Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C4	109.6°	119.3°
C2	C1	H1	126.5°	120.3°
C1	C2	C3	116.1°	117.0°
C1	C2	H2	123.9°	121.5°
C4	C1	H1	123.8°	120.4°
C1	C4	S1	112.7°	103.3°
C1	C4	H4	114.6°	128.4°
C3	C2	H2	120.0°	121.5°
C2	C3	S1	108.7°	101.8°
C2	C3	C5	126.4°	129.1°
S1	C3	C5	124.8°	129.1°
C3	S1	C4	92.7°	98.6°
C3	C5	O1	117.7°	120.0°
C3	C5	C6	115.4°	120.0°
S1	C4	H4	132.7°	128.4°
O1	C5	C6	126.9°	120.0°
C5	C6	C7	122.1°	109.4°
C5	C6	H61	107.7°	109.5°
C5	C6	H62	107.7°	109.5°
C7	C6	H61	107.7°	109.4°
C7	C6	H62	107.7°	109.5°
C6	C7	C8	109.5°	120.0°
C6	C7	O2	120.4°	120.0°
H61	C6	H62	102.1°	109.5°
C8	C7	O2	130.0°	120.0°
C7	C8	F1	107.2°	109.4°
C7	C8	F2	107.2°	109.5°
C7	C8	F3	121.4°	109.5°
F1	C8	F2	107.1°	109.5°
F1	C8	F3	105.3°	109.5°
F2	C8	F3	108.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C4	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	179.5°
C1	C2	C3	S1	1.1°	0.5°
C1	C2	C3	C5	179.9°	179.8°
C2	C1	C4	S1	1.0°	0.3°
C2	C1	C4	H4	179.1°	179.8°
C4	C1	C2	C3	0.2°	0.5°
C4	C1	C2	H2	179.8°	180.0°
C1	C4	S1	C3	1.4°	0.0°
C1	C4	S1	H4	180.0°	179.9°
H1	C1	C2	C3	179.9°	179.7°
H1	C1	C2	H2	0.2°	0.2°
H1	C1	C4	S1	179.0°	180.0°
H1	C1	C4	H4	0.9°	0.1°
C2	C3	S1	C5	179.0°	179.7°
C2	C3	S1	C4	1.4°	0.3°
C2	C3	C5	O1	36.9°	0.4°
C2	C3	C5	C6	144.2°	179.7°
H2	C2	C3	S1	178.8°	180.0°
H2	C2	C3	C5	0.1°	0.3°
C3	S1	C4	H4	178.7°	179.9°
S1	C3	C5	O1	142.0°	180.0°
S1	C3	C5	C6	37.0°	0.1°
C5	C3	S1	C4	179.6°	179.9°
C3	C5	O1	C6	178.8°	180.0°
C3	C5	C6	C7	86.6°	180.0°
C3	C5	C6	H61	148.1°	60.0°
C3	C5	C6	H62	38.6°	60.0°
O1	C5	C6	C7	92.2°	0.0°
O1	C5	C6	H61	33.0°	119.9°
O1	C5	C6	H62	142.5°	120.0°
C5	C6	C7	H61	125.3°	120.0°
C5	C6	C7	H62	125.2°	120.1°
C5	C6	H61	H62	113.3°	120.1°
C5	C6	C7	C8	178.7°	180.0°
C5	C6	C7	O2	1.6°	0.1°
C7	C6	H61	H62	113.3°	120.0°
C6	C7	C8	O2	179.7°	179.9°
C6	C7	C8	F1	60.4°	60.0°
C6	C7	C8	F2	54.3°	60.0°
C6	C7	C8	F3	178.9°	180.0°
H61	C6	C7	C8	56.0°	60.0°
H61	C6	C7	O2	123.7°	120.0°
H62	C6	C7	C8	53.5°	59.9°
H62	C6	C7	O2	126.8°	120.0°
C7	C8	F1	F2	114.7°	120.0°
C7	C8	F1	F3	130.5°	120.0°
C7	C8	F2	F3	132.4°	120.0°
O2	C7	C8	F1	119.9°	120.0°
O2	C7	C8	F2	125.4°	120.0°
O2	C7	C8	F3	0.8°	0.1°
F1	C8	F2	F3	112.9°	120.0°

222415

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