K4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.15Å | |
| C1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 176.5° | 179.9° |
| C1 | C2 | N2 | 122.3° | 126.3° |
| C1 | C2 | C8 | 127.9° | 126.2° |
| C2 | N2 | N3 | 106.6° | 109.9° |
| N2 | C2 | C8 | 109.7° | 107.5° |
| N2 | N3 | C3 | 111.0° | 109.4° |
| N2 | N3 | H1 | 124.5° | 125.3° |
| N3 | C3 | C4 | 131.9° | 133.6° |
| N3 | C3 | C8 | 106.3° | 106.9° |
| C3 | N3 | H1 | 124.4° | 125.3° |
| C3 | C4 | C5 | 117.1° | 119.7° |
| C4 | C3 | C8 | 121.8° | 119.5° |
| C3 | C4 | H2 | 121.4° | 120.1° |
| C4 | C5 | C6 | 121.6° | 120.6° |
| C5 | C4 | H2 | 121.5° | 120.1° |
| C4 | C5 | H3 | 119.2° | 119.7° |
| C5 | C6 | C7 | 121.5° | 120.6° |
| C6 | C5 | H3 | 119.2° | 119.7° |
| C5 | C6 | H4 | 119.3° | 119.7° |
| C6 | C7 | C8 | 118.0° | 119.8° |
| C7 | C6 | H4 | 119.2° | 119.7° |
| C6 | C7 | H5 | 121.0° | 120.1° |
| C7 | C8 | C2 | 133.6° | 133.9° |
| C7 | C8 | C3 | 120.0° | 119.8° |
| C8 | C7 | H5 | 121.0° | 120.1° |
| C2 | C8 | C3 | 106.4° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | N2 | 132.3° | 37.6° |
| N1 | C1 | C2 | C8 | 47.0° | 142.8° |
| C1 | C2 | N2 | C8 | 179.4° | 179.7° |
| C1 | C2 | N2 | N3 | 179.3° | 180.0° |
| C1 | C2 | C8 | C7 | 0.0° | 0.3° |
| C1 | C2 | C8 | C3 | 179.0° | 179.9° |
| C2 | N2 | N3 | C3 | 0.2° | 0.0° |
| N2 | C2 | C8 | C7 | 179.4° | 180.0° |
| N2 | C2 | C8 | C3 | 0.4° | 0.4° |
| C2 | N2 | N3 | H1 | 179.8° | 179.7° |
| N2 | N3 | C3 | H1 | 180.0° | 179.8° |
| N2 | N3 | C3 | C4 | 179.9° | 179.7° |
| N3 | N2 | C2 | C8 | 0.1° | 0.3° |
| N2 | N3 | C3 | C8 | 0.4° | 0.2° |
| N3 | C3 | C4 | C8 | 179.6° | 179.9° |
| N3 | C3 | C4 | C5 | 179.8° | 180.0° |
| N3 | C3 | C8 | C7 | 179.6° | 180.0° |
| N3 | C3 | C8 | C2 | 0.5° | 0.4° |
| N3 | C3 | C4 | H2 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C8 | C7 | 0.6° | 0.1° |
| C4 | C3 | C8 | C2 | 179.8° | 179.6° |
| C4 | C3 | N3 | H1 | 0.1° | 0.1° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C5 | C4 | C3 | C8 | 0.5° | 0.0° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.1° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C7 | H5 | 179.5° | 179.9° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C2 | 179.0° | 179.4° |
| C6 | C7 | C8 | C3 | 0.1° | 0.1° |
| C7 | C6 | C5 | H3 | 179.4° | 180.0° |
| C7 | C8 | C2 | C3 | 179.0° | 179.6° |
| C8 | C7 | C6 | H4 | 179.5° | 180.0° |
| C2 | C8 | C7 | H5 | 1.0° | 0.5° |
| C8 | C3 | N3 | H1 | 179.6° | 180.0° |
| C8 | C3 | C4 | H2 | 179.5° | 179.9° |
| C3 | C8 | C7 | H5 | 179.9° | 179.9° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H3 | C5 | C6 | H4 | 0.6° | 0.1° |
| H4 | C6 | C7 | H5 | 0.5° | 0.0° |
