8HK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.77Å | |
| N3 | S1 | sing | 1.66Å | 1.60Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N6 | C7 | 117.2° | 121.8° |
| N6 | C5 | C4 | 124.2° | 120.6° |
| N6 | C5 | H3 | 117.9° | 119.7° |
| N6 | C7 | C8 | 123.4° | 121.1° |
| N6 | C7 | H6 | 118.3° | 119.5° |
| C5 | C4 | C9 | 116.7° | 118.9° |
| C5 | C4 | C1 | 121.7° | 120.6° |
| C4 | C5 | H3 | 117.9° | 119.7° |
| C7 | C8 | C9 | 118.5° | 119.2° |
| C7 | C8 | H4 | 120.8° | 120.4° |
| C8 | C7 | H6 | 118.3° | 119.4° |
| C9 | C4 | C1 | 121.4° | 120.5° |
| C4 | C9 | C8 | 120.0° | 118.3° |
| C4 | C9 | H9 | 120.0° | 120.8° |
| C4 | C1 | C12 | 121.9° | 120.1° |
| C4 | C1 | C2 | 120.2° | 120.2° |
| C9 | C8 | H4 | 120.8° | 120.4° |
| C8 | C9 | H9 | 120.0° | 120.8° |
| C12 | C1 | C2 | 117.8° | 119.7° |
| C1 | C12 | C11 | 121.4° | 119.9° |
| C1 | C12 | H2 | 119.3° | 120.1° |
| C1 | C2 | C3 | 121.6° | 119.9° |
| C1 | C2 | H1 | 119.2° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.1° |
| C11 | C12 | H2 | 119.3° | 120.0° |
| C12 | C11 | H5 | 120.4° | 119.9° |
| C2 | C3 | C10 | 119.5° | 120.1° |
| C3 | C2 | H1 | 119.2° | 120.0° |
| C2 | C3 | H10 | 120.2° | 120.0° |
| C11 | C10 | C3 | 120.4° | 120.3° |
| C11 | C10 | S1 | 120.4° | 119.8° |
| C10 | C11 | H5 | 120.3° | 120.0° |
| C3 | C10 | S1 | 119.1° | 119.9° |
| C10 | C3 | H10 | 120.2° | 120.0° |
| C10 | S1 | N3 | 108.0° | 107.2° |
| C10 | S1 | O2 | 107.7° | 106.4° |
| C10 | S1 | O1 | 107.1° | 106.4° |
| N3 | S1 | O2 | 107.4° | 106.4° |
| N3 | S1 | O1 | 107.6° | 106.4° |
| S1 | N3 | H7 | 109.5° | 120.0° |
| S1 | N3 | H8 | 109.5° | 120.0° |
| O2 | S1 | O1 | 118.7° | 123.1° |
| H7 | N3 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | N6 | C7 | C8 | 0.3° | 0.3° |
| N6 | C5 | C4 | C9 | 0.5° | 0.0° |
| N6 | C5 | C4 | C1 | 173.8° | 179.7° |
| C5 | N6 | C7 | H6 | 179.7° | 179.7° |
| C7 | N6 | C5 | C4 | 0.5° | 0.0° |
| N6 | C7 | C8 | H6 | 180.0° | 179.4° |
| N6 | C7 | C8 | C9 | 0.2° | 0.5° |
| C7 | N6 | C5 | H3 | 179.5° | 179.9° |
| N6 | C7 | C8 | H4 | 179.8° | 179.9° |
| C5 | C4 | C9 | C1 | 174.4° | 179.7° |
| C5 | C4 | C9 | C8 | 0.4° | 0.3° |
| C5 | C4 | C1 | C12 | 140.7° | 0.2° |
| C5 | C4 | C1 | C2 | 43.3° | 179.7° |
| C5 | C4 | C9 | H9 | 179.6° | 179.8° |
| C7 | C8 | C9 | C4 | 0.3° | 0.5° |
| C7 | C8 | C9 | H4 | 180.0° | 179.5° |
| C7 | C8 | C9 | H9 | 179.7° | 179.5° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C4 | C1 | C12 | 45.2° | 180.0° |
| C9 | C4 | C1 | C2 | 130.7° | 0.0° |
| C9 | C4 | C5 | H3 | 179.5° | 179.9° |
| C4 | C9 | C8 | H4 | 179.7° | 180.0° |
| C1 | C4 | C9 | C8 | 174.0° | 180.0° |
| C4 | C1 | C12 | C2 | 176.0° | 180.0° |
| C4 | C1 | C12 | C11 | 174.1° | 179.5° |
| C4 | C1 | C2 | C3 | 174.3° | 180.0° |
| C4 | C1 | C2 | H1 | 5.7° | 0.2° |
| C4 | C1 | C12 | H2 | 5.9° | 0.3° |
| C1 | C4 | C5 | H3 | 6.2° | 0.2° |
| C1 | C4 | C9 | H9 | 6.0° | 0.1° |
| C9 | C8 | C7 | H6 | 179.8° | 179.9° |
| C1 | C12 | C11 | H2 | 180.0° | 179.2° |
| C12 | C1 | C2 | C3 | 1.8° | 0.1° |
| C1 | C12 | C11 | C10 | 0.4° | 0.8° |
| C12 | C1 | C2 | H1 | 178.2° | 179.7° |
| C1 | C12 | C11 | H5 | 179.6° | 179.2° |
| C2 | C1 | C12 | C11 | 1.9° | 0.5° |
| C1 | C2 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C10 | 0.0° | 0.2° |
| C2 | C1 | C12 | H2 | 178.1° | 179.7° |
| C1 | C2 | C3 | H10 | 179.9° | 179.8° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C3 | 1.4° | 0.5° |
| C12 | C11 | C10 | S1 | 174.7° | 179.5° |
| C2 | C3 | C10 | C11 | 1.6° | 0.0° |
| C2 | C3 | C10 | H10 | 180.0° | 180.0° |
| C2 | C3 | C10 | S1 | 174.6° | 180.0° |
| C11 | C10 | C3 | S1 | 176.2° | 180.0° |
| C11 | C10 | S1 | N3 | 135.6° | 90.0° |
| C11 | C10 | S1 | O2 | 19.9° | 156.4° |
| C11 | C10 | S1 | O1 | 108.8° | 23.5° |
| C10 | C11 | C12 | H2 | 179.6° | 180.0° |
| C11 | C10 | C3 | H10 | 178.4° | 180.0° |
| C3 | C10 | S1 | N3 | 48.2° | 90.0° |
| C3 | C10 | S1 | O2 | 163.9° | 23.6° |
| C3 | C10 | S1 | O1 | 67.3° | 156.5° |
| C10 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C10 | C11 | H5 | 178.6° | 179.5° |
| C10 | S1 | N3 | O2 | 115.9° | 113.5° |
| C10 | S1 | N3 | O1 | 115.3° | 113.6° |
| C10 | S1 | O2 | O1 | 121.8° | 123.0° |
| S1 | C10 | C11 | H5 | 5.3° | 0.5° |
| C10 | S1 | N3 | H7 | 180.0° | 150.0° |
| C10 | S1 | N3 | H8 | 60.0° | 30.1° |
| S1 | C10 | C3 | H10 | 5.4° | 0.0° |
| N3 | S1 | O2 | O1 | 122.1° | 122.9° |
| S1 | N3 | H7 | H8 | 120.0° | 179.9° |
| O2 | S1 | N3 | H7 | 64.1° | 36.5° |
| O2 | S1 | N3 | H8 | 56.0° | 143.6° |
| O1 | S1 | N3 | H7 | 64.7° | 96.4° |
| O1 | S1 | N3 | H8 | 175.2° | 83.5° |
| H1 | C2 | C3 | H10 | 0.1° | 0.0° |
| H2 | C12 | C11 | H5 | 0.4° | 0.0° |
| H4 | C8 | C7 | H6 | 0.2° | 0.5° |
| H4 | C8 | C9 | H9 | 0.3° | 0.0° |
