K48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.39Å | |
| N1 | C1 | doub | 1.31Å | 1.25Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C4 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.53Å | |
| C1 | N2 | sing | 1.38Å | 1.45Å | |
| C2 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | N3 | sing | 1.38Å | 1.45Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H082 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C9 | C8 | C7 | 119.7° | 120.2° |
| C9 | C8 | H9 | 120.2° | 119.9° |
| C8 | C9 | H10 | 120.2° | 119.9° |
| C9 | C10 | C5 | 120.9° | 119.9° |
| C10 | C9 | H10 | 120.1° | 119.9° |
| C9 | C10 | H11 | 119.5° | 120.1° |
| C8 | C7 | C6 | 121.0° | 120.2° |
| C8 | C7 | H3 | 119.5° | 119.9° |
| C7 | C8 | H9 | 120.2° | 119.9° |
| C10 | C5 | C6 | 119.4° | 119.7° |
| C10 | C5 | C4 | 117.9° | 120.1° |
| C5 | C10 | H11 | 119.6° | 120.0° |
| C7 | C6 | C5 | 119.4° | 119.8° |
| C7 | C6 | H2 | 120.3° | 120.1° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| C6 | C5 | C4 | 122.7° | 120.1° |
| C5 | C6 | H2 | 120.3° | 120.1° |
| C5 | C4 | C3 | 121.2° | 122.9° |
| C5 | C4 | C11 | 124.7° | 123.0° |
| N1 | C1 | C2 | 120.8° | 120.0° |
| N1 | C1 | N2 | 120.2° | 120.0° |
| C1 | N1 | H4 | 112.0° | 120.0° |
| C4 | C3 | C2 | 115.7° | 113.7° |
| C3 | C4 | C11 | 114.0° | 114.1° |
| C4 | C3 | H1 | 122.2° | 123.2° |
| C3 | C2 | C1 | 127.3° | 125.0° |
| C3 | C2 | S1 | 107.1° | 109.9° |
| C2 | C3 | H1 | 122.1° | 123.1° |
| C4 | C11 | S1 | 107.7° | 110.4° |
| C4 | C11 | N3 | 127.3° | 124.8° |
| C2 | C1 | N2 | 119.0° | 120.0° |
| C1 | C2 | S1 | 125.6° | 125.1° |
| C1 | N2 | H6 | 120.0° | 120.0° |
| C1 | N2 | H082 | 120.0° | 120.1° |
| C2 | S1 | C11 | 95.4° | 91.9° |
| S1 | C11 | N3 | 125.0° | 124.8° |
| C11 | N3 | H8 | 109.5° | 120.0° |
| C11 | N3 | H7 | 109.5° | 120.0° |
| H6 | N2 | H082 | 120.0° | 119.9° |
| H8 | N3 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.4° | 0.5° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H3 | 179.9° | 180.0° |
| C8 | C9 | C10 | H11 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.3° |
| C9 | C10 | C5 | H11 | 180.0° | 179.5° |
| C9 | C10 | C5 | C6 | 0.7° | 0.5° |
| C9 | C10 | C5 | C4 | 179.6° | 179.8° |
| C10 | C9 | C8 | H9 | 179.9° | 179.8° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| C7 | C8 | C9 | H10 | 179.9° | 179.9° |
| C10 | C5 | C6 | C7 | 0.7° | 0.3° |
| C10 | C5 | C6 | C4 | 178.8° | 179.8° |
| C10 | C5 | C4 | C3 | 40.3° | 129.7° |
| C10 | C5 | C4 | C11 | 137.0° | 50.3° |
| C10 | C5 | C6 | H2 | 179.3° | 179.8° |
| C5 | C10 | C9 | H10 | 179.6° | 179.7° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.5° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 140.9° | 50.0° |
| C6 | C5 | C4 | C11 | 41.8° | 130.0° |
| C5 | C6 | C7 | H3 | 179.5° | 180.0° |
| C6 | C5 | C10 | H11 | 179.3° | 180.0° |
| C5 | C4 | C3 | C11 | 177.6° | 180.0° |
| C5 | C4 | C3 | C2 | 178.8° | 180.0° |
| C5 | C4 | C11 | S1 | 178.7° | 179.7° |
| C5 | C4 | C11 | N3 | 2.2° | 0.0° |
| C5 | C4 | C3 | H1 | 1.2° | 0.1° |
| C4 | C5 | C6 | H2 | 0.5° | 0.1° |
| C4 | C5 | C10 | H11 | 0.4° | 0.2° |
| N1 | C1 | C2 | C3 | 7.0° | 0.5° |
| N1 | C1 | C2 | N2 | 178.7° | 179.8° |
| N1 | C1 | C2 | S1 | 173.4° | 179.8° |
| N1 | C1 | N2 | H6 | 178.7° | 179.7° |
| N1 | C1 | N2 | H082 | 1.3° | 0.2° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | S1 | 0.6° | 0.2° |
| C3 | C4 | C11 | S1 | 1.1° | 0.2° |
| C3 | C4 | C11 | N3 | 179.7° | 180.0° |
| C2 | C3 | C4 | C11 | 1.2° | 0.0° |
| C3 | C2 | C1 | S1 | 179.6° | 179.7° |
| C3 | C2 | C1 | N2 | 171.8° | 179.7° |
| C3 | C2 | S1 | C11 | 0.1° | 0.3° |
| C4 | C11 | S1 | C2 | 0.7° | 0.3° |
| C4 | C11 | S1 | N3 | 179.2° | 179.7° |
| C11 | C4 | C3 | H1 | 178.8° | 180.0° |
| C4 | C11 | N3 | H8 | 179.0° | 0.0° |
| C4 | C11 | N3 | H7 | 59.0° | 180.0° |
| C1 | C2 | S1 | C11 | 179.6° | 179.9° |
| C1 | C2 | C3 | H1 | 0.3° | 0.1° |
| C2 | C1 | N1 | H4 | 178.7° | 180.0° |
| C2 | C1 | N2 | H6 | 0.0° | 0.1° |
| C2 | C1 | N2 | H082 | 180.0° | 180.0° |
| N2 | C1 | C2 | S1 | 7.8° | 0.0° |
| N2 | C1 | N1 | H4 | 0.0° | 0.2° |
| C1 | N2 | H6 | H082 | 180.0° | 179.9° |
| C2 | S1 | C11 | N3 | 179.8° | 180.0° |
| S1 | C2 | C3 | H1 | 179.4° | 179.8° |
| S1 | C11 | N3 | H8 | 0.0° | 179.7° |
| S1 | C11 | N3 | H7 | 120.0° | 0.3° |
| C11 | N3 | H8 | H7 | 120.0° | 180.0° |
| H2 | C6 | C7 | H3 | 0.5° | 0.1° |
| H3 | C7 | C8 | H9 | 0.2° | 0.1° |
| H9 | C8 | C9 | H10 | 0.1° | 0.0° |
| H10 | C9 | C10 | H11 | 0.4° | 0.1° |
