NNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N26 | sing | 1.47Å | 1.47Å | |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N27 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N27 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N26 | HN26 | sing | 1.01Å | 1.00Å | |
| N26 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N26 | 110.9° | 109.4° |
| C12 | C13 | C17 | 122.2° | 120.4° |
| C12 | C13 | C21 | 119.2° | 120.5° |
| C13 | C12 | H12 | 109.0° | 109.4° |
| C13 | C12 | H12A | 109.0° | 109.5° |
| N26 | C12 | H12 | 109.0° | 109.5° |
| N26 | C12 | H12A | 109.0° | 109.5° |
| C12 | N26 | HN26 | 109.5° | 111.0° |
| C12 | N26 | HN2A | 109.4° | 111.0° |
| C17 | C13 | C21 | 118.6° | 119.1° |
| C13 | C17 | N27 | 121.3° | 120.8° |
| C13 | C17 | H17 | 119.4° | 119.6° |
| C13 | C21 | C20 | 119.1° | 118.4° |
| C13 | C21 | H21 | 120.4° | 120.7° |
| C17 | N27 | C18 | 120.6° | 119.1° |
| C17 | N27 | C19 | 121.1° | 121.8° |
| N27 | C17 | H17 | 119.4° | 119.6° |
| C18 | N27 | C19 | 118.3° | 119.1° |
| N27 | C18 | H18 | 109.5° | 109.5° |
| N27 | C18 | H18A | 109.5° | 109.5° |
| N27 | C18 | H18B | 109.5° | 109.5° |
| C20 | C19 | N27 | 120.1° | 120.7° |
| C19 | C20 | C21 | 119.8° | 119.2° |
| C20 | C19 | H19 | 119.9° | 119.7° |
| C19 | C20 | H20 | 120.1° | 120.4° |
| N27 | C19 | H19 | 119.9° | 119.6° |
| C21 | C20 | H20 | 120.1° | 120.4° |
| C20 | C21 | H21 | 120.4° | 120.8° |
| H12 | C12 | H12A | 110.0° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| HN26 | N26 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N26 | H12 | 120.0° | 119.9° |
| C13 | C12 | N26 | H12A | 120.0° | 120.0° |
| C12 | C13 | C17 | C21 | 179.1° | 179.7° |
| C12 | C13 | C17 | N27 | 179.9° | 180.0° |
| C12 | C13 | C21 | C20 | 179.7° | 180.0° |
| C13 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | C13 | C17 | H17 | 0.1° | 0.0° |
| C12 | C13 | C21 | H21 | 0.3° | 0.0° |
| C13 | C12 | N26 | HN26 | 180.0° | 179.9° |
| C13 | C12 | N26 | HN2A | 60.0° | 56.1° |
| N26 | C12 | C13 | C17 | 101.9° | 90.0° |
| N26 | C12 | C13 | C21 | 77.2° | 90.3° |
| N26 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | N26 | HN26 | HN2A | 120.0° | 123.9° |
| C13 | C17 | N27 | H17 | 180.0° | 180.0° |
| C13 | C17 | N27 | C18 | 179.8° | 180.0° |
| C13 | C17 | N27 | C19 | 0.4° | 0.1° |
| C17 | C13 | C21 | C20 | 1.1° | 0.3° |
| C17 | C13 | C12 | H12 | 138.1° | 150.0° |
| C17 | C13 | C12 | H12A | 18.1° | 30.0° |
| C17 | C13 | C21 | H21 | 178.9° | 179.7° |
| C21 | C13 | C17 | N27 | 0.8° | 0.3° |
| C13 | C21 | C20 | C19 | 1.1° | 0.1° |
| C13 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C13 | C12 | H12 | 42.8° | 29.7° |
| C21 | C13 | C12 | H12A | 162.8° | 149.7° |
| C21 | C13 | C17 | H17 | 179.2° | 179.7° |
| C13 | C21 | C20 | H20 | 178.9° | 179.7° |
| C17 | N27 | C18 | C19 | 179.4° | 179.9° |
| C17 | N27 | C19 | C20 | 0.4° | 0.1° |
| C17 | N27 | C18 | H18 | 180.0° | 90.0° |
| C17 | N27 | C18 | H18A | 60.0° | 150.0° |
| C17 | N27 | C18 | H18B | 60.0° | 30.0° |
| C17 | N27 | C19 | H19 | 179.6° | 180.0° |
| C18 | N27 | C19 | C20 | 179.7° | 179.8° |
| C18 | N27 | C17 | H17 | 0.2° | 0.0° |
| N27 | C18 | H18 | H18A | 120.0° | 120.0° |
| N27 | C18 | H18 | H18B | 120.0° | 120.0° |
| N27 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | N27 | C19 | H19 | 0.3° | 0.1° |
| C20 | C19 | N27 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 178.9° | 179.9° |
| N27 | C19 | C20 | C21 | 0.7° | 0.1° |
| C19 | N27 | C17 | H17 | 179.6° | 180.0° |
| C19 | N27 | C18 | H18 | 0.7° | 89.9° |
| C19 | N27 | C18 | H18A | 119.4° | 30.1° |
| C19 | N27 | C18 | H18B | 120.6° | 150.1° |
| N27 | C19 | C20 | H20 | 179.3° | 180.0° |
| C21 | C20 | C19 | H19 | 179.3° | 180.0° |
| H12 | C12 | N26 | HN26 | 60.0° | 60.0° |
| H12 | C12 | N26 | HN2A | 180.0° | 176.1° |
| H12A | C12 | N26 | HN26 | 60.0° | 60.0° |
| H12A | C12 | N26 | HN2A | 60.0° | 63.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H19 | C19 | C20 | H20 | 0.7° | 0.2° |
| H20 | C20 | C21 | H21 | 1.1° | 0.3° |
