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Summary Geometry Related PDB entries

A1AW1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	S1	sing	1.66Å	1.60Å
S1	O1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.43Å
S1	C1	sing	1.76Å	1.78Å
C1	C2	doub	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	C7	sing	1.51Å	1.50Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	CL1	sing	1.74Å	1.73Å
C7	F1	sing	1.40Å	1.32Å
C7	F2	sing	1.40Å	1.32Å
C7	F3	sing	1.40Å	1.32Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å
N1	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	S1	O1	107.3°	106.4°
N1	S1	O2	106.9°	106.4°
N1	S1	C1	108.4°	107.2°
S1	N1	H11	109.5°	120.0°
S1	N1	H12	109.4°	120.0°
O1	S1	O2	119.1°	123.2°
O1	S1	C1	107.4°	106.4°
O2	S1	C1	107.5°	106.4°
S1	C1	C2	117.8°	120.0°
S1	C1	C6	123.6°	120.0°
C2	C1	C6	118.6°	120.0°
C1	C2	C3	120.1°	120.0°
C1	C2	H2	120.0°	120.0°
C1	C6	C5	120.8°	120.0°
C1	C6	CL1	121.4°	120.0°
C2	C3	C4	120.5°	120.0°
C3	C2	H2	119.9°	120.0°
C2	C3	H3	119.7°	120.1°
C3	C4	C5	119.4°	120.0°
C3	C4	C7	121.2°	119.9°
C4	C3	H3	119.7°	120.0°
C5	C4	C7	119.4°	120.0°
C4	C5	C6	120.5°	120.0°
C4	C5	H5	119.8°	120.0°
C4	C7	F1	113.2°	109.5°
C4	C7	F2	113.0°	109.4°
C4	C7	F3	113.2°	109.5°
C5	C6	CL1	117.8°	120.0°
C6	C5	H5	119.7°	120.0°
F1	C7	F2	104.6°	109.5°
F1	C7	F3	106.5°	109.5°
F2	C7	F3	105.8°	109.5°
H11	N1	H12	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	S1	O1	O2	121.4°	122.9°
N1	S1	O1	C1	116.3°	114.1°
N1	S1	O2	C1	116.2°	114.1°
N1	S1	C1	C2	102.3°	115.0°
N1	S1	C1	C6	76.7°	65.3°
S1	N1	H11	H12	120.0°	179.9°
O1	S1	O2	C1	122.3°	123.0°
O1	S1	C1	C2	13.3°	131.5°
O1	S1	C1	C6	167.7°	48.2°
O1	S1	N1	H11	180.0°	66.4°
O1	S1	N1	H12	60.0°	113.5°
O2	S1	C1	C2	142.5°	1.5°
O2	S1	C1	C6	38.5°	178.8°
O2	S1	N1	H11	51.3°	66.5°
O2	S1	N1	H12	171.3°	113.6°
S1	C1	C2	C6	179.1°	179.7°
S1	C1	C2	C3	179.9°	179.7°
S1	C1	C6	C5	179.9°	179.7°
S1	C1	C6	CL1	0.4°	0.3°
S1	C1	C2	H2	0.1°	0.3°
C1	S1	N1	H11	64.3°	180.0°
C1	S1	N1	H12	55.7°	0.1°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.7°	0.0°
C2	C1	C6	C5	0.9°	0.0°
C2	C1	C6	CL1	179.4°	180.0°
C1	C2	C3	H3	179.3°	180.0°
C6	C1	C2	C3	1.0°	0.0°
C1	C6	C5	C4	0.5°	0.0°
C1	C6	C5	CL1	179.7°	179.9°
C6	C1	C2	H2	179.0°	180.0°
C1	C6	C5	H5	179.5°	179.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.0°
C2	C3	C4	C7	179.9°	180.0°
C3	C4	C5	C7	179.6°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C3	C4	C7	F1	88.2°	90.0°
C3	C4	C7	F2	153.2°	150.0°
C3	C4	C7	F3	33.0°	30.0°
C4	C3	C2	H2	179.3°	180.0°
C3	C4	C5	H5	179.9°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	CL1	179.8°	180.0°
C5	C4	C7	F1	92.1°	90.0°
C5	C4	C7	F2	26.4°	30.0°
C5	C4	C7	F3	146.6°	150.0°
C5	C4	C3	H3	179.8°	180.0°
C7	C4	C5	C6	179.8°	180.0°
C4	C7	F1	F2	123.3°	120.0°
C4	C7	F1	F3	125.0°	120.0°
C4	C7	F2	F3	124.4°	120.0°
C7	C4	C3	H3	0.1°	0.0°
C7	C4	C5	H5	0.2°	0.1°
CL1	C6	C5	H5	0.2°	0.0°
F1	C7	F2	F3	112.2°	120.0°
H2	C2	C3	H3	0.7°	0.0°

250059

PDB entries from 2026-03-04

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