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Summary Geometry Related PDB entries

275

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.52Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	N8	sing	1.32Å	1.40Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C5	N6	sing	1.40Å	1.34Å
C5	C7	sing	1.39Å	1.39Å	Aromatic
C7	N8	doub	1.32Å	1.40Å	Aromatic
N8	C9	sing	1.47Å	1.49Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N6	H61	sing	0.97Å	1.00Å
N6	H62	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	121.0°	119.5°
C1	C2	N8	119.8°	119.6°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.4°
C2	C1	H13	109.5°	109.5°
C3	C2	N8	119.2°	120.9°
C2	C3	C4	120.9°	119.2°
C2	C3	H3	119.5°	120.4°
C2	N8	C7	119.9°	121.8°
C2	N8	C9	120.7°	119.1°
C3	C4	C5	120.1°	118.4°
C4	C3	H3	119.5°	120.3°
C3	C4	H4	120.0°	120.8°
C4	C5	N6	120.0°	120.5°
C4	C5	C7	119.3°	119.0°
C5	C4	H4	119.9°	120.8°
N6	C5	C7	120.7°	120.5°
C5	N6	H61	109.5°	120.0°
C5	N6	H62	109.4°	120.0°
C5	C7	N8	120.6°	120.6°
C5	C7	H7	119.7°	119.6°
C7	N8	C9	119.4°	119.1°
N8	C7	H7	119.7°	119.7°
N8	C9	H91	109.5°	109.5°
N8	C9	H92	109.5°	109.4°
N8	C9	H93	109.5°	109.4°
H11	C1	H12	109.4°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.5°	109.5°
H61	N6	H62	109.4°	120.0°
H91	C9	H92	109.5°	109.5°
H91	C9	H93	109.5°	109.5°
H92	C9	H93	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N8	179.2°	179.7°
C1	C2	C3	C4	179.7°	180.0°
C1	C2	N8	C7	179.6°	179.7°
C1	C2	N8	C9	0.3°	0.1°
C2	C1	H11	H12	120.0°	120.0°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
C1	C2	C3	H3	0.3°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C3	C2	N8	C7	0.5°	0.6°
C3	C2	N8	C9	179.5°	179.8°
C3	C2	C1	H11	180.0°	96.0°
C3	C2	C1	H12	60.0°	144.0°
C3	C2	C1	H13	60.0°	24.0°
C2	C3	C4	H4	179.6°	180.0°
N8	C2	C3	C4	0.5°	0.2°
C2	N8	C7	C5	0.3°	0.6°
C2	N8	C7	C9	179.9°	179.7°
N8	C2	C1	H11	0.8°	84.3°
N8	C2	C1	H12	120.8°	35.7°
N8	C2	C1	H13	119.2°	155.7°
N8	C2	C3	H3	179.5°	179.7°
C2	N8	C7	H7	179.7°	179.7°
C2	N8	C9	H91	160.1°	83.9°
C2	N8	C9	H92	40.1°	156.1°
C2	N8	C9	H93	79.9°	36.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	N6	179.4°	180.0°
C3	C4	C5	C7	0.2°	0.0°
C4	C5	N6	C7	179.6°	180.0°
C4	C5	C7	N8	0.1°	0.3°
C5	C4	C3	H3	179.6°	180.0°
C4	C5	N6	H61	0.2°	0.0°
C4	C5	N6	H62	119.7°	180.0°
C4	C5	C7	H7	179.9°	180.0°
N6	C5	C7	N8	179.5°	179.7°
N6	C5	C4	H4	0.6°	0.1°
C5	N6	H61	H62	120.0°	180.0°
N6	C5	C7	H7	0.5°	0.0°
C5	C7	N8	H7	180.0°	179.7°
C5	C7	N8	C9	179.7°	179.8°
C7	C5	C4	H4	179.8°	180.0°
C7	C5	N6	H61	179.4°	179.9°
C7	C5	N6	H62	60.7°	0.0°
C7	N8	C9	H91	20.0°	95.8°
C7	N8	C9	H92	140.0°	24.2°
C7	N8	C9	H93	100.0°	144.2°
C9	N8	C7	H7	0.3°	0.0°
N8	C9	H91	H92	120.0°	120.0°
N8	C9	H91	H93	120.0°	120.0°
N8	C9	H92	H93	120.0°	119.9°
H11	C1	H12	H13	120.0°	120.0°
H3	C3	C4	H4	0.4°	0.0°
H91	C9	H92	H93	120.0°	120.1°

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