NNK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| N24 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| N16 | HN1A | sing | 1.01Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C17 | C18 | 110.0° | 109.5° |
| C17 | N16 | HN16 | 109.5° | 111.0° |
| C17 | N16 | HN1A | 109.5° | 111.0° |
| N16 | C17 | H17 | 109.3° | 109.4° |
| N16 | C17 | H17A | 109.3° | 109.5° |
| C17 | C18 | C22 | 121.1° | 120.8° |
| C17 | C18 | C27 | 120.3° | 120.8° |
| C18 | C17 | H17 | 109.3° | 109.5° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| C22 | C18 | C27 | 118.6° | 118.4° |
| C18 | C22 | C23 | 119.3° | 119.2° |
| C18 | C22 | H22 | 120.4° | 120.4° |
| C18 | C27 | C26 | 119.9° | 119.2° |
| C18 | C27 | H27 | 120.0° | 120.5° |
| C22 | C23 | N24 | 121.0° | 120.7° |
| C23 | C22 | H22 | 120.4° | 120.4° |
| C22 | C23 | H23 | 119.5° | 119.7° |
| C23 | N24 | C25 | 119.6° | 119.1° |
| C23 | N24 | C26 | 120.6° | 121.8° |
| N24 | C23 | H23 | 119.5° | 119.6° |
| C25 | N24 | C26 | 119.7° | 119.1° |
| N24 | C25 | H25 | 109.5° | 109.5° |
| N24 | C25 | H25A | 109.4° | 109.5° |
| N24 | C25 | H25B | 109.4° | 109.4° |
| N24 | C26 | C27 | 120.6° | 120.7° |
| N24 | C26 | H26 | 119.7° | 119.7° |
| C27 | C26 | H26 | 119.7° | 119.6° |
| C26 | C27 | H27 | 120.1° | 120.4° |
| HN16 | N16 | HN1A | 109.4° | 111.0° |
| H17 | C17 | H17A | 109.7° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | C18 | H17 | 120.0° | 119.9° |
| N16 | C17 | C18 | H17A | 120.0° | 120.0° |
| N16 | C17 | C18 | C22 | 86.8° | 90.0° |
| N16 | C17 | C18 | C27 | 91.9° | 90.3° |
| C17 | N16 | HN16 | HN1A | 120.0° | 124.0° |
| N16 | C17 | H17 | H17A | 119.7° | 120.0° |
| C17 | C18 | C22 | C27 | 178.7° | 179.8° |
| C17 | C18 | C22 | C23 | 179.7° | 180.0° |
| C17 | C18 | C27 | C26 | 179.4° | 179.7° |
| C18 | C17 | N16 | HN16 | 180.0° | 180.0° |
| C18 | C17 | N16 | HN1A | 60.0° | 56.0° |
| C18 | C17 | H17 | H17A | 119.8° | 120.1° |
| C17 | C18 | C22 | H22 | 0.3° | 0.1° |
| C17 | C18 | C27 | H27 | 0.6° | 0.0° |
| C18 | C22 | C23 | H22 | 180.0° | 180.0° |
| C18 | C22 | C23 | N24 | 0.8° | 0.1° |
| C22 | C18 | C27 | C26 | 0.7° | 0.5° |
| C22 | C18 | C17 | H17 | 33.2° | 30.0° |
| C22 | C18 | C17 | H17A | 153.2° | 150.0° |
| C18 | C22 | C23 | H23 | 179.2° | 180.0° |
| C22 | C18 | C27 | H27 | 179.3° | 179.8° |
| C27 | C18 | C22 | C23 | 1.0° | 0.2° |
| C18 | C27 | C26 | N24 | 0.1° | 0.5° |
| C18 | C27 | C26 | H27 | 180.0° | 179.7° |
| C27 | C18 | C17 | H17 | 148.1° | 149.8° |
| C27 | C18 | C17 | H17A | 28.1° | 29.7° |
| C27 | C18 | C22 | H22 | 179.0° | 179.8° |
| C18 | C27 | C26 | H26 | 179.9° | 179.7° |
| C22 | C23 | N24 | H23 | 180.0° | 179.9° |
| C22 | C23 | N24 | C25 | 180.0° | 180.0° |
| C22 | C23 | N24 | C26 | 0.3° | 0.1° |
| C23 | N24 | C25 | C26 | 179.7° | 179.9° |
| C23 | N24 | C26 | C27 | 0.1° | 0.2° |
| N24 | C23 | C22 | H22 | 179.2° | 179.9° |
| C23 | N24 | C25 | H25 | 180.0° | 89.9° |
| C23 | N24 | C25 | H25A | 60.0° | 150.0° |
| C23 | N24 | C25 | H25B | 60.0° | 30.0° |
| C23 | N24 | C26 | H26 | 180.0° | 180.0° |
| C25 | N24 | C26 | C27 | 179.6° | 179.7° |
| C25 | N24 | C23 | H23 | 0.0° | 0.1° |
| N24 | C25 | H25 | H25A | 120.0° | 120.0° |
| N24 | C25 | H25 | H25B | 120.0° | 119.9° |
| N24 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | N24 | C26 | H26 | 0.4° | 0.1° |
| N24 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | N24 | C23 | H23 | 179.7° | 180.0° |
| C26 | N24 | C25 | H25 | 0.3° | 90.0° |
| C26 | N24 | C25 | H25A | 120.3° | 30.0° |
| C26 | N24 | C25 | H25B | 119.7° | 150.0° |
| N24 | C26 | C27 | H27 | 179.9° | 179.7° |
| HN16 | N16 | C17 | H17 | 60.0° | 60.0° |
| HN16 | N16 | C17 | H17A | 60.0° | 60.0° |
| HN1A | N16 | C17 | H17 | 60.0° | 63.9° |
| HN1A | N16 | C17 | H17A | 180.0° | 176.1° |
| H22 | C22 | C23 | H23 | 0.8° | 0.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
