HNK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.46Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.30Å | |
| C7 | C8 | sing | 1.54Å | 1.56Å | |
| C7 | N11 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | N11 | sing | 1.48Å | 1.48Å | |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.2° | 121.6° |
| N1 | C2 | C3 | 117.4° | 120.9° |
| N1 | C2 | H2 | 121.3° | 119.6° |
| N1 | C6 | C5 | 124.9° | 120.7° |
| N1 | C6 | O6 | 118.9° | 119.6° |
| C2 | C3 | C4 | 123.0° | 119.2° |
| C2 | C3 | C7 | 118.6° | 120.4° |
| C3 | C2 | H2 | 121.3° | 119.5° |
| C4 | C3 | C7 | 118.4° | 120.4° |
| C3 | C4 | C5 | 119.7° | 118.5° |
| C3 | C4 | H4 | 120.2° | 120.8° |
| C3 | C7 | C8 | 114.6° | 109.9° |
| C3 | C7 | N11 | 111.0° | 109.9° |
| C3 | C7 | H7 | 104.7° | 109.9° |
| C4 | C5 | C6 | 115.7° | 119.1° |
| C5 | C4 | H4 | 120.2° | 120.7° |
| C4 | C5 | H5 | 122.2° | 120.4° |
| C5 | C6 | O6 | 116.2° | 119.7° |
| C6 | C5 | H5 | 122.2° | 120.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C8 | C7 | N11 | 109.2° | 107.2° |
| C7 | C8 | C9 | 100.5° | 103.0° |
| C8 | C7 | H7 | 106.7° | 109.8° |
| C7 | C8 | H8 | 112.6° | 110.7° |
| C7 | C8 | H8A | 112.6° | 110.7° |
| C7 | N11 | C10 | 101.7° | 108.6° |
| C7 | N11 | C12 | 110.1° | 111.0° |
| N11 | C7 | H7 | 110.6° | 110.0° |
| C8 | C9 | C10 | 108.5° | 101.7° |
| C9 | C8 | H8 | 112.6° | 110.7° |
| C9 | C8 | H8A | 112.6° | 110.7° |
| C8 | C9 | H9 | 109.8° | 111.0° |
| C8 | C9 | H9A | 109.8° | 111.0° |
| C9 | C10 | N11 | 106.5° | 104.8° |
| C10 | C9 | H9 | 109.8° | 111.0° |
| C10 | C9 | H9A | 109.8° | 111.0° |
| C9 | C10 | H10 | 110.5° | 110.4° |
| C9 | C10 | H10A | 110.5° | 110.4° |
| C10 | N11 | C12 | 107.4° | 111.0° |
| N11 | C10 | H10 | 110.5° | 110.4° |
| N11 | C10 | H10A | 110.5° | 110.4° |
| N11 | C12 | H12 | 109.5° | 109.5° |
| N11 | C12 | H12A | 109.4° | 109.5° |
| N11 | C12 | H12B | 109.5° | 109.5° |
| H8 | C8 | H8A | 106.2° | 110.8° |
| H9 | C9 | H9A | 109.1° | 110.9° |
| H10 | C10 | H10A | 108.4° | 110.4° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 3.3° | 0.0° |
| N1 | C2 | C3 | C7 | 177.9° | 180.0° |
| C2 | N1 | C6 | C5 | 4.9° | 0.0° |
| C2 | N1 | C6 | O6 | 178.1° | 180.0° |
| C6 | N1 | C2 | C3 | 4.3° | 0.0° |
| N1 | C6 | C5 | C4 | 3.9° | 0.0° |
| N1 | C6 | C5 | O6 | 177.0° | 180.0° |
| C6 | N1 | C2 | H2 | 175.7° | 180.0° |
| N1 | C6 | C5 | H5 | 176.1° | 180.0° |
| N1 | C6 | O6 | HO6 | 0.0° | 90.0° |
| C2 | C3 | C4 | C7 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 2.4° | 0.0° |
| C2 | C3 | C7 | C8 | 140.0° | 80.0° |
| C2 | C3 | C7 | N11 | 95.8° | 37.8° |
| C2 | C3 | C4 | H4 | 177.5° | 179.9° |
| C2 | C3 | C7 | H7 | 23.5° | 159.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.5° | 0.0° |
| C4 | C3 | C7 | C8 | 41.1° | 100.0° |
| C4 | C3 | C7 | N11 | 83.1° | 142.2° |
| C4 | C3 | C2 | H2 | 176.7° | 180.0° |
| C3 | C4 | C5 | H5 | 177.5° | 180.0° |
| C4 | C3 | C7 | H7 | 157.6° | 21.0° |
| C7 | C3 | C4 | C5 | 178.7° | 180.0° |
| C3 | C7 | C8 | N11 | 125.1° | 119.4° |
| C3 | C7 | C8 | H7 | 115.3° | 121.0° |
| C3 | C7 | N11 | H7 | 115.7° | 121.2° |
| C3 | C7 | C8 | C9 | 153.0° | 141.7° |
| C3 | C7 | N11 | C10 | 165.3° | 118.4° |
| C3 | C7 | N11 | C12 | 81.0° | 119.3° |
| C7 | C3 | C2 | H2 | 2.2° | 0.0° |
| C7 | C3 | C4 | H4 | 1.3° | 0.0° |
| C3 | C7 | C8 | H8 | 87.0° | 99.9° |
| C3 | C7 | C8 | H8A | 33.0° | 23.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 179.1° | 180.0° |
| C6 | C5 | C4 | H4 | 177.5° | 179.9° |
| C5 | C6 | O6 | HO6 | 177.3° | 90.0° |
| O6 | C6 | C5 | H5 | 1.0° | 0.1° |
| C8 | C7 | N11 | H7 | 117.1° | 119.4° |
| C7 | C8 | C9 | H8 | 120.0° | 118.4° |
| C7 | C8 | C9 | H8A | 120.0° | 118.3° |
| C7 | C8 | C9 | C10 | 6.6° | 35.6° |
| C8 | C7 | N11 | C10 | 38.1° | 1.0° |
| C8 | C7 | N11 | C12 | 151.8° | 121.3° |
| C7 | C8 | H8 | H8A | 123.6° | 123.2° |
| C7 | C8 | C9 | H9 | 113.4° | 82.5° |
| C7 | C8 | C9 | H9A | 126.6° | 153.7° |
| N11 | C7 | C8 | C9 | 27.9° | 22.3° |
| C7 | N11 | C10 | C9 | 32.2° | 24.1° |
| C7 | N11 | C10 | C12 | 115.7° | 122.3° |
| N11 | C7 | C8 | H8 | 147.9° | 140.6° |
| N11 | C7 | C8 | H8A | 92.1° | 96.1° |
| C7 | N11 | C10 | H10 | 87.8° | 142.9° |
| C7 | N11 | C10 | H10A | 152.2° | 94.7° |
| C7 | N11 | C12 | H12 | 180.0° | 60.1° |
| C7 | N11 | C12 | H12A | 60.0° | 180.0° |
| C7 | N11 | C12 | H12B | 60.0° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 118.2° |
| C8 | C9 | C10 | H9A | 120.0° | 118.1° |
| C8 | C9 | C10 | N11 | 16.0° | 37.1° |
| C9 | C8 | C7 | H7 | 91.7° | 97.3° |
| C9 | C8 | H8 | H8A | 123.6° | 123.2° |
| C8 | C9 | H9 | H9A | 120.4° | 123.8° |
| C8 | C9 | C10 | H10 | 104.0° | 155.9° |
| C8 | C9 | C10 | H10A | 136.0° | 81.7° |
| C9 | C10 | N11 | H10 | 120.0° | 118.8° |
| C9 | C10 | N11 | H10A | 120.0° | 118.8° |
| C9 | C10 | N11 | C12 | 147.9° | 98.1° |
| C10 | C9 | C8 | H8 | 126.6° | 154.0° |
| C10 | C9 | C8 | H8A | 113.4° | 82.7° |
| C10 | C9 | H9 | H9A | 120.4° | 123.8° |
| C9 | C10 | H10 | H10A | 121.2° | 122.3° |
| C10 | N11 | C7 | H7 | 79.0° | 120.4° |
| N11 | C10 | C9 | H9 | 136.0° | 81.1° |
| N11 | C10 | C9 | H9A | 104.1° | 155.2° |
| N11 | C10 | H10 | H10A | 121.2° | 122.3° |
| C10 | N11 | C12 | H12 | 70.1° | 60.8° |
| C10 | N11 | C12 | H12A | 169.9° | 59.1° |
| C10 | N11 | C12 | H12B | 49.9° | 179.1° |
| C12 | N11 | C7 | H7 | 34.7° | 1.9° |
| C12 | N11 | C10 | H10 | 27.9° | 20.7° |
| C12 | N11 | C10 | H10A | 92.1° | 143.0° |
| N11 | C12 | H12 | H12A | 120.0° | 120.0° |
| N11 | C12 | H12 | H12B | 120.0° | 120.1° |
| N11 | C12 | H12A | H12B | 120.0° | 120.1° |
| H4 | C4 | C5 | H5 | 2.6° | 0.0° |
| H7 | C7 | C8 | H8 | 28.4° | 21.1° |
| H7 | C7 | C8 | H8A | 148.4° | 144.4° |
| H8 | C8 | C9 | H9 | 6.6° | 35.9° |
| H8 | C8 | C9 | H9A | 113.4° | 87.9° |
| H8A | C8 | C9 | H9 | 126.6° | 159.2° |
| H8A | C8 | C9 | H9A | 6.7° | 35.4° |
| H9 | C9 | C10 | H10 | 16.0° | 37.8° |
| H9 | C9 | C10 | H10A | 104.0° | 160.1° |
| H9A | C9 | C10 | H10 | 135.9° | 86.0° |
| H9A | C9 | C10 | H10A | 15.9° | 36.4° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
