2K4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N6 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.38Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.24Å | Aromatic |
| N7 | C3 | doub | 1.30Å | 1.33Å | Aromatic |
| C3 | C1 | sing | 1.46Å | 1.33Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.36Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C5 | C9 | 119.5° | 119.7° |
| C5 | C2 | N6 | 133.2° | 133.8° |
| C5 | C2 | C1 | 120.2° | 119.5° |
| C2 | C5 | H5 | 120.2° | 120.1° |
| C5 | C9 | C8 | 120.1° | 120.6° |
| C5 | C9 | O10 | 119.9° | 119.7° |
| C9 | C5 | H5 | 120.2° | 120.1° |
| N6 | C2 | C1 | 106.6° | 106.7° |
| C2 | N6 | N7 | 109.6° | 109.1° |
| C2 | N6 | H6 | 125.2° | 125.4° |
| C2 | C1 | C3 | 105.6° | 106.3° |
| C2 | C1 | C4 | 120.6° | 119.8° |
| N6 | N7 | C3 | 110.8° | 110.1° |
| N7 | N6 | H6 | 125.2° | 125.5° |
| N7 | C3 | C1 | 107.4° | 107.8° |
| N7 | C3 | H3 | 126.3° | 126.1° |
| C3 | C1 | C4 | 133.8° | 133.9° |
| C1 | C3 | H3 | 126.3° | 126.1° |
| C1 | C4 | C8 | 119.4° | 119.9° |
| C1 | C4 | H4 | 120.3° | 120.0° |
| C4 | C8 | C9 | 120.1° | 120.6° |
| C8 | C4 | H4 | 120.3° | 120.1° |
| C4 | C8 | H8 | 119.9° | 119.6° |
| C8 | C9 | O10 | 119.9° | 119.7° |
| C9 | C8 | H8 | 120.0° | 119.8° |
| C9 | O10 | H10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C5 | C9 | H5 | 180.0° | 179.7° |
| C5 | C2 | N6 | C1 | 180.0° | 179.9° |
| C5 | C2 | N6 | N7 | 180.0° | 179.9° |
| C5 | C2 | C1 | C3 | 180.0° | 180.0° |
| C5 | C2 | C1 | C4 | 0.1° | 0.1° |
| C2 | C5 | C9 | C8 | 0.0° | 0.0° |
| C2 | C5 | C9 | O10 | 180.0° | 180.0° |
| C5 | C2 | N6 | H6 | 0.0° | 0.1° |
| C9 | C5 | C2 | N6 | 180.0° | 179.9° |
| C9 | C5 | C2 | C1 | 0.0° | 0.0° |
| C5 | C9 | C8 | C4 | 0.1° | 0.1° |
| C5 | C9 | C8 | O10 | 179.9° | 179.9° |
| C5 | C9 | C8 | H8 | 179.9° | 180.0° |
| C5 | C9 | O10 | H10 | 180.0° | 90.0° |
| C2 | N6 | N7 | H6 | 180.0° | 179.9° |
| C2 | N6 | N7 | C3 | 0.0° | 0.0° |
| N6 | C2 | C1 | C3 | 0.0° | 0.1° |
| N6 | C2 | C1 | C4 | 180.0° | 180.0° |
| N6 | C2 | C5 | H5 | 0.0° | 0.4° |
| C1 | C2 | N6 | N7 | 0.0° | 0.1° |
| C2 | C1 | C3 | N7 | 0.0° | 0.0° |
| C2 | C1 | C3 | C4 | 179.9° | 179.9° |
| C2 | C1 | C4 | C8 | 0.1° | 0.0° |
| C1 | C2 | C5 | H5 | 180.0° | 179.8° |
| C1 | C2 | N6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C4 | H4 | 179.9° | 180.0° |
| N6 | N7 | C3 | C1 | 0.0° | 0.0° |
| N6 | N7 | C3 | H3 | 179.9° | 180.0° |
| N7 | C3 | C1 | H3 | 180.0° | 180.0° |
| N7 | C3 | C1 | C4 | 180.0° | 180.0° |
| C3 | N7 | N6 | H6 | 180.0° | 180.0° |
| C3 | C1 | C4 | C8 | 180.0° | 180.0° |
| C3 | C1 | C4 | H4 | 0.0° | 0.1° |
| C1 | C4 | C8 | H4 | 180.0° | 180.0° |
| C1 | C4 | C8 | C9 | 0.1° | 0.1° |
| C4 | C1 | C3 | H3 | 0.0° | 0.0° |
| C1 | C4 | C8 | H8 | 179.9° | 180.0° |
| C4 | C8 | C9 | H8 | 180.0° | 179.9° |
| C4 | C8 | C9 | O10 | 180.0° | 180.0° |
| C8 | C9 | C5 | H5 | 180.0° | 179.7° |
| C9 | C8 | C4 | H4 | 179.9° | 179.9° |
| C8 | C9 | O10 | H10 | 0.1° | 90.1° |
| O10 | C9 | C5 | H5 | 0.1° | 0.3° |
| O10 | C9 | C8 | H8 | 0.0° | 0.0° |
| H4 | C4 | C8 | H8 | 0.1° | 0.0° |
