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Summary Geometry Related PDB entries

A1AJP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
C1	N	sing	1.46Å	1.46Å
N	C2	sing	1.39Å	1.37Å
C2	C3	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C5	N1	sing	1.47Å	1.46Å
C6	C4	sing	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
N2	C7	sing	1.32Å	1.34Å	Aromatic
C2	N2	doub	1.32Å	1.34Å	Aromatic
N1	H9	sing	1.01Å	1.00Å
N1	H13	sing	1.01Å	1.00Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H11	sing	1.08Å	1.08Å
C7	H12	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	116.4°	120.0°
C	N	C2	121.5°	120.0°
N	C	H2	109.5°	109.5°
N	C	H1	109.5°	109.4°
N	C	H	109.5°	109.4°
C1	N	C2	122.1°	120.0°
N	C1	H3	109.5°	109.5°
N	C1	H4	109.5°	109.5°
N	C1	H5	109.5°	109.5°
N	C2	C3	119.7°	119.7°
N	C2	N2	117.3°	119.7°
C2	C3	C4	118.9°	119.1°
C3	C2	N2	122.9°	120.6°
C2	C3	H6	120.6°	120.5°
C3	C4	C5	120.4°	120.7°
C3	C4	C6	118.0°	118.5°
C4	C3	H6	120.5°	120.4°
C4	C5	N1	111.5°	109.5°
C5	C4	C6	121.5°	120.8°
C4	C5	H7	109.0°	109.4°
C4	C5	H8	109.0°	109.5°
C5	N1	H9	109.5°	111.0°
C5	N1	H13	109.5°	111.0°
N1	C5	H7	108.9°	109.5°
N1	C5	H8	109.0°	109.5°
C4	C6	C7	119.3°	119.3°
C4	C6	H11	120.3°	120.3°
C6	C7	N2	123.8°	120.9°
C7	C6	H11	120.3°	120.3°
C6	C7	H12	118.1°	119.5°
C7	N2	C2	117.1°	121.6°
N2	C7	H12	118.1°	119.6°
H9	N1	H13	109.5°	111.1°
H7	C5	H8	109.5°	109.4°
H3	C1	H4	109.5°	109.5°
H3	C1	H5	109.5°	109.4°
H4	C1	H5	109.5°	109.5°
H2	C	H1	109.5°	109.5°
H2	C	H	109.5°	109.5°
H1	C	H	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C2	178.9°	179.9°
C	N	C2	C3	12.8°	175.0°
C	N	C2	N2	168.4°	5.1°
C	N	C1	H3	180.0°	90.0°
C	N	C1	H4	60.0°	30.0°
C	N	C1	H5	60.0°	150.0°
N	C	H2	H1	120.0°	120.0°
N	C	H2	H	120.0°	120.0°
N	C	H1	H	120.0°	119.9°
C1	N	C2	C3	166.0°	4.9°
C1	N	C2	N2	12.8°	175.0°
N	C1	H3	H4	120.0°	120.0°
N	C1	H3	H5	120.0°	120.0°
N	C1	H4	H5	120.0°	120.0°
C1	N	C	H2	180.0°	179.9°
C1	N	C	H1	60.0°	60.0°
C1	N	C	H	60.0°	60.0°
N	C2	C3	N2	178.7°	179.9°
N	C2	C3	C4	177.9°	180.0°
N	C2	N2	C7	178.2°	179.8°
N	C2	C3	H6	2.1°	0.0°
C2	N	C1	H3	1.1°	90.0°
C2	N	C1	H4	118.9°	149.9°
C2	N	C1	H5	121.2°	29.9°
C2	N	C	H2	1.1°	0.0°
C2	N	C	H1	121.1°	120.0°
C2	N	C	H	118.9°	120.1°
C2	C3	C4	H6	180.0°	180.0°
C2	C3	C4	C5	179.9°	180.0°
C2	C3	C4	C6	0.4°	0.2°
C3	C2	N2	C7	0.6°	0.3°
C3	C4	C5	C6	179.8°	179.8°
C3	C4	C5	N1	160.4°	90.3°
C3	C4	C6	C7	0.3°	0.2°
C4	C3	C2	N2	0.9°	0.0°
C3	C4	C5	H7	79.4°	149.8°
C3	C4	C5	H8	40.1°	29.8°
C3	C4	C6	H11	179.6°	179.8°
C4	C5	N1	H7	120.3°	120.0°
C4	C5	N1	H8	120.3°	120.1°
C5	C4	C6	C7	179.4°	180.0°
C4	C5	N1	H9	180.0°	56.1°
C4	C5	N1	H13	60.0°	179.9°
C4	C5	H7	H8	119.1°	120.0°
C5	C4	C6	H11	0.6°	0.0°
C5	C4	C3	H6	0.1°	0.0°
N1	C5	C4	C6	19.9°	90.0°
C5	N1	H9	H13	120.0°	123.9°
N1	C5	H7	H8	119.1°	120.0°
C4	C6	C7	H11	180.0°	180.0°
C4	C6	C7	N2	0.6°	0.1°
C6	C4	C5	H7	100.4°	30.0°
C6	C4	C5	H8	140.2°	150.0°
C4	C6	C7	H12	179.4°	180.0°
C6	C4	C3	H6	179.7°	179.8°
C6	C7	N2	H12	180.0°	179.9°
C6	C7	N2	C2	0.2°	0.3°
N2	C7	C6	H11	179.3°	180.0°
C2	N2	C7	H12	179.8°	179.8°
N2	C2	C3	H6	179.2°	180.0°
H9	N1	C5	H7	59.7°	176.0°
H9	N1	C5	H8	59.7°	64.0°
H13	N1	C5	H7	179.7°	60.0°
H13	N1	C5	H8	60.3°	60.0°
H11	C6	C7	H12	0.7°	0.0°
H3	C1	H4	H5	120.0°	120.0°
H2	C	H1	H	120.0°	120.1°

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