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Summary Geometry Related PDB entries

K2G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.52Å
C1	C3	sing	1.51Å	1.53Å
N	C3	doub	1.32Å	1.36Å	Aromatic
N	C4	sing	1.32Å	1.36Å	Aromatic
C3	N1	sing	1.32Å	1.37Å	Aromatic
C4	C5	doub	1.39Å	1.37Å	Aromatic
N1	C6	doub	1.33Å	1.36Å	Aromatic
C5	C6	sing	1.40Å	1.43Å	Aromatic
C5	CL	sing	1.74Å	1.66Å
C6	C7	sing	1.48Å	1.47Å
N2	C7	sing	1.35Å	1.34Å
C7	O	doub	1.22Å	1.21Å
C4	H1	sing	1.08Å	1.08Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
N2	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	111.5°	109.5°
C	C1	C3	107.4°	109.4°
C1	C	H2	109.5°	109.4°
C1	C	H3	109.5°	109.5°
C1	C	H4	109.5°	109.5°
C	C1	H5	108.4°	109.5°
C2	C1	C3	112.5°	109.4°
C2	C1	H5	108.5°	109.5°
C1	C2	H6	109.5°	109.6°
C1	C2	H7	109.5°	109.5°
C1	C2	H8	109.5°	109.4°
C1	C3	N	114.9°	119.0°
C1	C3	N1	120.5°	119.0°
C3	C1	H5	108.5°	109.5°
C3	N	C4	118.6°	121.0°
N	C3	N1	124.5°	122.0°
N	C4	C5	121.6°	119.2°
N	C4	H1	119.2°	120.5°
C3	N1	C6	115.3°	120.7°
C4	C5	C6	116.6°	118.2°
C4	C5	CL	117.0°	120.9°
C5	C4	H1	119.2°	120.4°
N1	C6	C5	123.3°	118.9°
N1	C6	C7	113.7°	120.5°
C6	C5	CL	126.4°	120.9°
C5	C6	C7	123.0°	120.6°
C6	C7	N2	115.7°	120.0°
C6	C7	O	122.3°	120.0°
N2	C7	O	121.9°	120.0°
C7	N2	H9	120.0°	120.0°
C7	N2	H10	120.0°	120.0°
H2	C	H3	109.5°	109.4°
H2	C	H4	109.5°	109.4°
H3	C	H4	109.5°	109.5°
H6	C2	H7	109.5°	109.4°
H6	C2	H8	109.4°	109.4°
H7	C2	H8	109.5°	109.4°
H9	N2	H10	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	C3	120.7°	119.9°
C	C1	C2	H5	119.3°	120.0°
C	C1	C3	H5	116.9°	120.0°
C	C1	C3	N	58.6°	60.0°
C	C1	C3	N1	119.0°	120.0°
C1	C	H2	H3	120.0°	120.0°
C1	C	H2	H4	120.0°	120.0°
C1	C	H3	H4	120.0°	120.1°
C	C1	C2	H6	180.0°	60.0°
C	C1	C2	H7	60.0°	180.0°
C	C1	C2	H8	60.0°	60.0°
C2	C1	C3	H5	120.1°	120.0°
C2	C1	C3	N	178.4°	60.0°
C2	C1	C3	N1	4.0°	120.0°
C2	C1	C	H2	180.0°	60.0°
C2	C1	C	H3	60.0°	180.0°
C2	C1	C	H4	60.0°	59.9°
C1	C2	H6	H7	120.0°	120.1°
C1	C2	H6	H8	120.0°	120.0°
C1	C2	H7	H8	120.0°	120.0°
C1	C3	N	N1	177.5°	180.0°
C1	C3	N	C4	174.9°	180.0°
C1	C3	N1	C6	175.7°	180.0°
C3	C1	C	H2	56.3°	180.0°
C3	C1	C	H3	63.7°	60.1°
C3	C1	C	H4	176.3°	60.0°
C3	C1	C2	H6	59.3°	60.0°
C3	C1	C2	H7	179.3°	60.1°
C3	C1	C2	H8	60.7°	180.0°
C3	N	C4	C5	1.1°	0.0°
N	C3	N1	C6	1.6°	0.0°
C3	N	C4	H1	178.9°	179.9°
N	C3	C1	H5	58.3°	180.0°
C4	N	C3	N1	2.6°	0.0°
N	C4	C5	H1	180.0°	179.9°
N	C4	C5	C6	1.0°	0.0°
N	C4	C5	CL	178.9°	180.0°
C3	N1	C6	C5	0.8°	0.0°
C3	N1	C6	C7	177.0°	180.0°
N1	C3	C1	H5	124.1°	0.0°
C4	C5	C6	N1	2.1°	0.0°
C4	C5	C6	CL	179.9°	180.0°
C4	C5	C6	C7	175.6°	180.0°
N1	C6	C5	C7	177.7°	180.0°
N1	C6	C5	CL	177.8°	180.0°
N1	C6	C7	N2	21.6°	0.0°
N1	C6	C7	O	157.6°	180.0°
C5	C6	C7	N2	160.6°	180.0°
C5	C6	C7	O	20.3°	0.0°
C6	C5	C4	H1	179.0°	179.9°
CL	C5	C6	C7	4.5°	0.0°
CL	C5	C4	H1	1.1°	0.1°
C6	C7	N2	O	179.1°	180.0°
C6	C7	N2	H9	179.1°	0.0°
C6	C7	N2	H10	0.9°	180.0°
C7	N2	H9	H10	179.9°	180.0°
O	C7	N2	H9	0.0°	180.0°
O	C7	N2	H10	180.0°	0.0°
H2	C	H3	H4	120.0°	120.0°
H2	C	C1	H5	60.7°	60.0°
H3	C	C1	H5	179.3°	60.0°
H4	C	C1	H5	59.4°	180.0°
H5	C1	C2	H6	60.7°	180.0°
H5	C1	C2	H7	59.3°	60.0°
H5	C1	C2	H8	179.3°	60.0°
H6	C2	H7	H8	120.0°	119.9°

246704

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