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Summary Geometry Related PDB entries

RG6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	S2	sing	1.81Å	1.74Å
C1	F3	sing	1.40Å	1.28Å
C1	F4	sing	1.40Å	1.34Å
C1	F5	sing	1.40Å	1.34Å
S2	C6	sing	1.76Å	1.78Å
C6	C7	doub	1.39Å	1.44Å	Aromatic
C6	C8	sing	1.39Å	1.40Å	Aromatic
C7	C9	sing	1.39Å	1.38Å	Aromatic
C7	O10	sing	1.36Å	1.37Å
C8	C11	doub	1.39Å	1.42Å	Aromatic
C9	C12	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.36Å	Aromatic
C11	S14	sing	1.76Å	1.77Å
S14	C15	sing	1.81Å	1.78Å
C15	F16	sing	1.40Å	1.34Å
C15	F17	sing	1.40Å	1.32Å
C15	F18	sing	1.40Å	1.31Å
C8	H19	sing	1.08Å	1.08Å
O10	H20	sing	0.97Å	0.95Å
C12	H21	sing	1.08Å	1.08Å
CL13	C9	sing	1.74Å	1.72Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	C1	F3	104.9°	109.5°
S2	C1	F4	112.7°	109.5°
S2	C1	F5	112.4°	109.5°
C1	S2	C6	96.8°	103.0°
F3	C1	F4	112.7°	109.4°
F3	C1	F5	109.7°	109.4°
F4	C1	F5	104.7°	109.4°
S2	C6	C7	121.2°	120.1°
S2	C6	C8	120.4°	120.0°
C7	C6	C8	118.3°	119.9°
C6	C7	C9	119.3°	120.0°
C6	C7	O10	122.8°	120.0°
C6	C8	C11	120.3°	119.9°
C6	C8	H19	119.8°	120.0°
C9	C7	O10	117.8°	120.0°
C7	C9	C12	121.4°	120.0°
C7	C9	CL13	125.0°	120.0°
C7	O10	H20	109.5°	114.0°
C8	C11	C12	119.9°	120.0°
C8	C11	S14	122.2°	120.0°
C11	C8	H19	119.9°	120.1°
C9	C12	C11	120.6°	120.1°
C9	C12	H21	119.7°	119.9°
C12	C9	CL13	113.5°	120.0°
C12	C11	S14	117.6°	120.0°
C11	C12	H21	119.7°	120.0°
C11	S14	C15	102.1°	103.0°
S14	C15	F16	109.2°	109.5°
S14	C15	F17	117.4°	109.5°
S14	C15	F18	113.5°	109.5°
F16	C15	F17	109.2°	109.5°
F16	C15	F18	109.3°	109.5°
F17	C15	F18	97.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C1	F3	F4	122.9°	120.0°
S2	C1	F3	F5	120.9°	120.0°
S2	C1	F4	F5	122.5°	120.0°
C1	S2	C6	C7	91.9°	180.0°
C1	S2	C6	C8	90.4°	0.0°
F3	C1	F4	F5	119.1°	119.9°
F3	C1	S2	C6	178.6°	60.0°
F4	C1	S2	C6	55.7°	180.0°
F5	C1	S2	C6	62.3°	60.0°
S2	C6	C7	C8	177.7°	180.0°
S2	C6	C7	C9	175.4°	179.7°
S2	C6	C7	O10	0.4°	0.0°
S2	C6	C8	C11	179.3°	180.0°
S2	C6	C8	H19	0.7°	0.0°
C6	C7	C9	O10	176.0°	179.7°
C7	C6	C8	C11	1.6°	0.0°
C6	C7	C9	C12	2.9°	0.6°
C7	C6	C8	H19	178.4°	180.0°
C6	C7	O10	H20	180.0°	90.0°
C6	C7	C9	CL13	179.6°	180.0°
C8	C6	C7	C9	2.3°	0.3°
C8	C6	C7	O10	178.1°	180.0°
C6	C8	C11	H19	180.0°	180.0°
C6	C8	C11	C12	5.0°	0.0°
C6	C8	C11	S14	178.2°	179.7°
C7	C9	C12	CL13	177.7°	179.4°
C7	C9	C12	C11	0.5°	0.6°
C9	C7	O10	H20	4.1°	90.3°
C7	C9	C12	H21	179.5°	179.5°
O10	C7	C9	C12	178.9°	179.7°
O10	C7	C9	CL13	3.6°	0.3°
C8	C11	C12	C9	4.5°	0.3°
C8	C11	C12	S14	173.5°	179.7°
C8	C11	S14	C15	73.9°	179.7°
C8	C11	C12	H21	175.5°	179.8°
C9	C12	C11	H21	180.0°	179.9°
C9	C12	C11	S14	178.0°	180.0°
C12	C11	S14	C15	99.5°	0.0°
C12	C11	C8	H19	175.0°	180.0°
C11	C12	C9	CL13	177.2°	180.0°
C11	S14	C15	F16	175.1°	60.0°
C11	S14	C15	F17	50.2°	180.0°
C11	S14	C15	F18	62.6°	60.0°
S14	C11	C8	H19	1.8°	0.2°
S14	C11	C12	H21	2.0°	0.0°
S14	C15	F16	F17	129.5°	120.0°
S14	C15	F16	F18	124.7°	120.0°
S14	C15	F17	F18	121.5°	120.0°
F16	C15	F17	F18	113.6°	120.0°
H21	C12	C9	CL13	2.8°	0.1°

221716

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