4KA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N6 | sing | 1.35Å | 1.31Å | Aromatic |
| C8 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.40Å | Aromatic |
| N7 | C1 | doub | 1.32Å | 1.37Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C5 | sing | 1.46Å | 1.39Å | Aromatic |
| N3 | C5 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C8 | C2 | 108.3° | 108.0° |
| C8 | N6 | N7 | 110.4° | 108.5° |
| C8 | N6 | H2 | 124.8° | 125.7° |
| N6 | C8 | H3 | 125.9° | 126.0° |
| C8 | C2 | N4 | 145.9° | 146.1° |
| C8 | C2 | C1 | 107.0° | 107.5° |
| C2 | C8 | H3 | 125.8° | 125.9° |
| N6 | N7 | C1 | 106.5° | 108.2° |
| N7 | N6 | H2 | 124.8° | 125.8° |
| N4 | C2 | C1 | 107.1° | 106.4° |
| C2 | N4 | N3 | 107.1° | 109.0° |
| C2 | N4 | H1 | 126.4° | 125.5° |
| C2 | C1 | N7 | 107.8° | 107.7° |
| C2 | C1 | C5 | 107.2° | 106.1° |
| N7 | C1 | C5 | 144.9° | 146.2° |
| N4 | N3 | C5 | 109.3° | 110.4° |
| N3 | N4 | H1 | 126.4° | 125.5° |
| C1 | C5 | N3 | 109.1° | 108.1° |
| C1 | C5 | C9 | 124.1° | 126.0° |
| N3 | C5 | C9 | 126.7° | 125.9° |
| C5 | C9 | H4 | 109.5° | 109.5° |
| C5 | C9 | H5 | 109.5° | 109.4° |
| C5 | C9 | H6 | 109.5° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C8 | C2 | H3 | 180.0° | 179.7° |
| C8 | N6 | N7 | H2 | 180.0° | 179.6° |
| N6 | C8 | C2 | N4 | 179.7° | 180.0° |
| N6 | C8 | C2 | C1 | 0.3° | 0.0° |
| C8 | N6 | N7 | C1 | 0.1° | 0.4° |
| C2 | C8 | N6 | N7 | 0.2° | 0.3° |
| C8 | C2 | N4 | C1 | 180.0° | 180.0° |
| C8 | C2 | C1 | N7 | 0.2° | 0.2° |
| C8 | C2 | N4 | N3 | 179.9° | 180.0° |
| C8 | C2 | C1 | C5 | 179.9° | 180.0° |
| C8 | C2 | N4 | H1 | 0.1° | 0.1° |
| C2 | C8 | N6 | H2 | 179.8° | 179.9° |
| N6 | N7 | C1 | C2 | 0.1° | 0.4° |
| N6 | N7 | C1 | C5 | 179.9° | 180.0° |
| N7 | N6 | C8 | H3 | 179.7° | 180.0° |
| N4 | C2 | C1 | N7 | 179.8° | 179.8° |
| C2 | N4 | N3 | H1 | 180.0° | 179.9° |
| N4 | C2 | C1 | C5 | 0.1° | 0.0° |
| C2 | N4 | N3 | C5 | 0.4° | 0.0° |
| N4 | C2 | C8 | H3 | 0.3° | 0.3° |
| C2 | C1 | N7 | C5 | 179.8° | 179.6° |
| C1 | C2 | N4 | N3 | 0.1° | 0.0° |
| C2 | C1 | C5 | N3 | 0.4° | 0.0° |
| C2 | C1 | C5 | C9 | 178.4° | 180.0° |
| C1 | C2 | N4 | H1 | 179.9° | 179.9° |
| C1 | C2 | C8 | H3 | 179.7° | 179.8° |
| N7 | C1 | C5 | N3 | 179.5° | 179.6° |
| N7 | C1 | C5 | C9 | 1.8° | 0.3° |
| C1 | N7 | N6 | H2 | 179.9° | 180.0° |
| N4 | N3 | C5 | C1 | 0.5° | 0.0° |
| N4 | N3 | C5 | C9 | 178.2° | 179.9° |
| C1 | C5 | N3 | C9 | 178.7° | 180.0° |
| C1 | C5 | C9 | H4 | 178.5° | 90.0° |
| C1 | C5 | C9 | H5 | 58.5° | 150.0° |
| C1 | C5 | C9 | H6 | 61.5° | 30.0° |
| C5 | N3 | N4 | H1 | 179.7° | 179.9° |
| N3 | C5 | C9 | H4 | 0.0° | 90.1° |
| N3 | C5 | C9 | H5 | 120.0° | 30.0° |
| N3 | C5 | C9 | H6 | 120.0° | 150.0° |
| C5 | C9 | H4 | H5 | 120.0° | 120.0° |
| C5 | C9 | H4 | H6 | 120.0° | 120.0° |
| C5 | C9 | H5 | H6 | 120.0° | 120.0° |
| H2 | N6 | C8 | H3 | 0.3° | 0.4° |
| H4 | C9 | H5 | H6 | 119.9° | 120.1° |
