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Summary Geometry Related PDB entries

A5I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	O	sing	1.43Å	1.45Å
O	C2	sing	1.36Å	1.39Å
O1	C1	sing	1.36Å	1.35Å
C2	C1	doub	1.39Å	1.42Å	Aromatic
C2	C3	sing	1.38Å	1.36Å	Aromatic
C1	C	sing	1.39Å	1.43Å	Aromatic
C3	C4	doub	1.40Å	1.40Å	Aromatic
C	O2	sing	1.36Å	1.38Å
C	C5	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	C6	sing	1.47Å	1.46Å
O2	C9	sing	1.43Å	1.46Å
C6	N	doub	1.30Å	1.28Å
N	N1	sing	1.40Å	1.37Å
N1	C7	sing	1.35Å	1.35Å
N2	C7	sing	1.35Å	1.38Å
C7	S	doub	1.71Å	1.70Å
N1	H3	sing	0.97Å	1.00Å
C8	H8	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
N2	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
C9	H12	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
O1	H9	sing	0.97Å	0.95Å
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C3	H	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	O	C2	115.3°	117.0°
O	C8	H8	109.5°	109.5°
O	C8	H6	109.5°	109.5°
O	C8	H7	109.5°	109.5°
O	C2	C1	115.4°	120.0°
O	C2	C3	121.9°	120.0°
O1	C1	C2	122.5°	119.9°
O1	C1	C	121.0°	119.9°
C1	O1	H9	109.5°	114.0°
C1	C2	C3	122.4°	120.0°
C2	C1	C	116.5°	120.1°
C2	C3	C4	120.0°	119.9°
C2	C3	H	120.0°	120.1°
C1	C	O2	115.5°	120.0°
C1	C	C5	121.2°	120.1°
C3	C4	C5	119.7°	119.8°
C3	C4	C6	118.5°	120.1°
C4	C3	H	120.0°	120.0°
O2	C	C5	123.2°	119.9°
C	O2	C9	115.8°	117.0°
C	C5	C4	120.4°	119.9°
C	C5	H1	119.8°	120.1°
C5	C4	C6	121.8°	120.1°
C4	C5	H1	119.8°	120.0°
C4	C6	N	121.6°	120.0°
C4	C6	H2	119.2°	120.0°
O2	C9	H12	109.5°	109.5°
O2	C9	H10	109.5°	109.5°
O2	C9	H11	109.5°	109.5°
C6	N	N1	116.3°	120.0°
N	C6	H2	119.2°	120.1°
N	N1	C7	119.9°	120.0°
N	N1	H3	120.1°	120.0°
N1	C7	N2	117.1°	120.0°
N1	C7	S	118.0°	120.0°
C7	N1	H3	120.0°	120.0°
N2	C7	S	124.8°	120.0°
C7	N2	H4	120.0°	120.0°
C7	N2	H5	120.0°	120.0°
H8	C8	H6	109.4°	109.5°
H8	C8	H7	109.5°	109.5°
H6	C8	H7	109.4°	109.5°
H4	N2	H5	120.0°	120.0°
H12	C9	H10	109.4°	109.5°
H12	C9	H11	109.4°	109.4°
H10	C9	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	O	C2	C1	165.7°	180.0°
C8	O	C2	C3	7.9°	0.0°
O	C8	H8	H6	120.0°	120.0°
O	C8	H8	H7	120.0°	120.0°
O	C8	H6	H7	120.0°	120.0°
O	C2	C1	O1	4.4°	0.1°
O	C2	C1	C3	173.5°	180.0°
O	C2	C1	C	173.2°	179.8°
O	C2	C3	C4	172.7°	180.0°
C2	O	C8	H8	180.0°	180.0°
C2	O	C8	H6	60.0°	60.0°
C2	O	C8	H7	60.0°	60.0°
O	C2	C3	H	7.2°	0.3°
O1	C1	C2	C	177.6°	179.7°
O1	C1	C2	C3	177.9°	180.0°
O1	C1	C	O2	1.3°	0.0°
O1	C1	C	C5	178.2°	179.9°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C	O2	176.3°	179.7°
C2	C1	C	C5	0.6°	0.2°
C2	C1	O1	H9	180.0°	89.7°
C1	C2	C3	H	179.7°	179.7°
C3	C2	C1	C	0.3°	0.3°
C2	C3	C4	H	180.0°	179.7°
C2	C3	C4	C5	0.7°	0.3°
C2	C3	C4	C6	179.8°	180.0°
C1	C	O2	C5	176.9°	179.9°
C1	C	C5	C4	1.0°	0.1°
C1	C	O2	C9	171.5°	180.0°
C	C1	O1	H9	2.6°	90.0°
C1	C	C5	H1	179.0°	180.0°
C3	C4	C5	C	1.0°	0.4°
C3	C4	C5	C6	179.5°	179.7°
C3	C4	C6	N	178.3°	0.3°
C3	C4	C5	H1	179.0°	179.8°
C3	C4	C6	H2	1.7°	179.7°
O2	C	C5	C4	175.7°	180.0°
C	O2	C9	H12	180.0°	60.0°
C	O2	C9	H10	60.0°	60.1°
C	O2	C9	H11	60.0°	179.9°
O2	C	C5	H1	4.3°	0.1°
C	C5	C4	H1	180.0°	179.9°
C	C5	C4	C6	179.5°	179.9°
C5	C	O2	C9	5.4°	0.1°
C5	C4	C6	N	1.2°	180.0°
C5	C4	C6	H2	178.7°	0.0°
C5	C4	C3	H	179.3°	180.0°
C4	C6	N	H2	180.0°	180.0°
C4	C6	N	N1	175.2°	180.0°
C6	C4	C5	H1	0.5°	0.1°
C6	C4	C3	H	0.2°	0.3°
O2	C9	H12	H10	120.0°	120.0°
O2	C9	H12	H11	120.0°	120.0°
O2	C9	H10	H11	120.0°	120.0°
C6	N	N1	C7	150.5°	180.0°
C6	N	N1	H3	29.5°	0.3°
N	N1	C7	H3	180.0°	179.7°
N	N1	C7	N2	9.1°	0.3°
N	N1	C7	S	172.0°	179.7°
N1	N	C6	H2	4.8°	0.0°
N1	C7	N2	S	178.8°	179.9°
N1	C7	N2	H4	178.8°	0.0°
N1	C7	N2	H5	1.2°	180.0°
N2	C7	N1	H3	170.9°	180.0°
C7	N2	H4	H5	180.0°	180.0°
S	C7	N1	H3	8.0°	0.1°
S	C7	N2	H4	0.0°	180.0°
S	C7	N2	H5	180.0°	0.0°
H8	C8	H6	H7	120.0°	120.0°
H12	C9	H10	H11	120.0°	120.0°

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