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Summary Geometry Related PDB entries

A1AYZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.48Å
C2	C3	doub	1.34Å	1.35Å	Aromatic
C2	O2	sing	1.34Å	1.38Å	Aromatic
C3	C4	sing	1.47Å	1.42Å	Aromatic
C4	C5	sing	1.47Å	1.48Å
C4	C6	doub	1.36Å	1.36Å	Aromatic
C5	N1	sing	1.35Å	1.34Å
C5	O1	doub	1.22Å	1.24Å
C6	O2	sing	1.34Å	1.37Å	Aromatic
C6	C7	sing	1.51Å	1.48Å
C7	F1	sing	1.40Å	1.32Å
C7	F2	sing	1.40Å	1.33Å
C7	F3	sing	1.40Å	1.32Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
N1	HN11	sing	0.97Å	1.00Å
N1	HN12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	135.8°	125.4°
C1	C2	O2	115.1°	125.5°
C2	C1	H12	109.5°	109.5°
C2	C1	H13	109.5°	109.4°
C2	C1	H11	109.5°	109.5°
C3	C2	O2	109.1°	109.1°
C2	C3	C4	107.8°	106.0°
C2	C3	H3	126.1°	127.0°
C2	O2	C6	107.4°	110.9°
C3	C4	C5	127.3°	127.2°
C3	C4	C6	106.0°	105.6°
C4	C3	H3	126.1°	127.0°
C5	C4	C6	126.7°	127.2°
C4	C5	N1	117.6°	119.9°
C4	C5	O1	120.5°	120.0°
C4	C6	O2	109.7°	108.4°
C4	C6	C7	134.0°	125.8°
N1	C5	O1	121.9°	120.0°
C5	N1	HN11	120.0°	120.0°
C5	N1	HN12	120.0°	120.0°
O2	C6	C7	116.2°	125.8°
C6	C7	F1	111.7°	109.5°
C6	C7	F2	111.3°	109.5°
C6	C7	F3	112.5°	109.5°
F1	C7	F2	106.9°	109.4°
F1	C7	F3	107.1°	109.4°
F2	C7	F3	106.9°	109.5°
H12	C1	H13	109.5°	109.5°
H12	C1	H11	109.5°	109.5°
H13	C1	H11	109.5°	109.5°
HN11	N1	HN12	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	O2	179.8°	179.8°
C1	C2	C3	C4	179.3°	180.0°
C1	C2	O2	C6	179.7°	179.8°
C2	C1	H12	H13	120.0°	119.9°
C2	C1	H12	H11	120.0°	120.0°
C2	C1	H13	H11	120.0°	120.0°
C1	C2	C3	H3	0.6°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	179.9°	180.0°
C2	C3	C4	C6	0.5°	0.0°
C3	C2	O2	C6	0.1°	0.4°
C3	C2	C1	H12	179.7°	90.0°
C3	C2	C1	H13	60.3°	150.0°
C3	C2	C1	H11	59.7°	30.0°
O2	C2	C3	C4	0.4°	0.2°
C2	O2	C6	C4	0.2°	0.4°
C2	O2	C6	C7	179.3°	179.8°
O2	C2	C1	H12	0.0°	90.3°
O2	C2	C1	H13	120.0°	29.7°
O2	C2	C1	H11	120.0°	149.7°
O2	C2	C3	H3	179.6°	179.8°
C3	C4	C5	C6	179.4°	179.9°
C3	C4	C5	N1	55.2°	0.1°
C3	C4	C5	O1	124.6°	179.9°
C3	C4	C6	O2	0.5°	0.2°
C3	C4	C6	C7	179.3°	180.0°
C4	C5	N1	O1	179.8°	180.0°
C5	C4	C6	O2	180.0°	179.7°
C5	C4	C6	C7	1.2°	0.0°
C5	C4	C3	H3	0.1°	0.0°
C4	C5	N1	HN11	179.8°	0.0°
C4	C5	N1	HN12	0.2°	180.0°
C6	C4	C5	N1	124.3°	180.0°
C6	C4	C5	O1	55.9°	0.0°
C4	C6	O2	C7	179.1°	179.8°
C4	C6	C7	F1	123.5°	90.0°
C4	C6	C7	F2	117.0°	150.0°
C4	C6	C7	F3	3.0°	30.0°
C6	C4	C3	H3	179.5°	180.0°
C5	N1	HN11	HN12	180.0°	179.9°
O1	C5	N1	HN11	0.0°	179.9°
O1	C5	N1	HN12	180.0°	0.0°
O2	C6	C7	F1	57.7°	89.7°
O2	C6	C7	F2	61.7°	30.3°
O2	C6	C7	F3	178.2°	150.3°
C6	C7	F1	F2	122.0°	120.0°
C6	C7	F1	F3	123.7°	120.0°
C6	C7	F2	F3	123.2°	120.0°
F1	C7	F2	F3	114.5°	120.0°
H12	C1	H13	H11	120.0°	120.0°

247536

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