NNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N24 | sing | 1.47Å | 1.46Å | |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N25 | sing | 1.46Å | 1.47Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | CL28 | sing | 1.74Å | 1.78Å | |
| 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 | |
| N24 | HN24 | sing | 1.01Å | 1.00Å | |
| N24 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N24 | 107.9° | 109.5° |
| C12 | C13 | C17 | 121.1° | 120.4° |
| C12 | C13 | C21 | 120.4° | 120.4° |
| C13 | C12 | H12 | 110.0° | 109.5° |
| C13 | C12 | H12A | 110.0° | 109.5° |
| N24 | C12 | H12 | 110.0° | 109.5° |
| N24 | C12 | H12A | 110.0° | 109.5° |
| C12 | N24 | HN24 | 109.5° | 111.0° |
| C12 | N24 | HN2A | 109.5° | 110.9° |
| C17 | C13 | C21 | 118.4° | 119.2° |
| C13 | C17 | N25 | 120.6° | 120.8° |
| C13 | C17 | H17 | 119.7° | 119.6° |
| C13 | C21 | C20 | 120.9° | 118.4° |
| C13 | C21 | CL28 | 118.9° | 120.8° |
| C17 | N25 | C18 | 119.4° | 119.1° |
| C17 | N25 | C19 | 121.3° | 121.7° |
| N25 | C17 | H17 | 119.7° | 119.6° |
| C18 | N25 | C19 | 119.2° | 119.1° |
| N25 | C18 | H18 | 109.5° | 109.5° |
| N25 | C18 | H18A | 109.5° | 109.5° |
| N25 | C18 | H18B | 109.5° | 109.5° |
| C20 | C19 | N25 | 120.7° | 120.8° |
| C19 | C20 | C21 | 118.0° | 119.1° |
| C20 | C19 | H19 | 119.7° | 119.6° |
| C19 | C20 | H20 | 121.0° | 120.4° |
| N25 | C19 | H19 | 119.7° | 119.6° |
| C20 | C21 | CL28 | 120.2° | 120.8° |
| C21 | C20 | H20 | 121.0° | 120.5° |
| H12 | C12 | H12A | 109.0° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| HN24 | N24 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N24 | H12 | 120.0° | 120.0° |
| C13 | C12 | N24 | H12A | 120.0° | 120.0° |
| C12 | C13 | C17 | C21 | 179.8° | 179.7° |
| C12 | C13 | C17 | N25 | 179.8° | 180.0° |
| C12 | C13 | C21 | C20 | 179.5° | 180.0° |
| C12 | C13 | C21 | CL28 | 0.7° | 0.0° |
| C13 | C12 | H12 | H12A | 120.6° | 120.0° |
| C12 | C13 | C17 | H17 | 0.2° | 0.1° |
| C13 | C12 | N24 | HN24 | 180.0° | 180.0° |
| C13 | C12 | N24 | HN2A | 60.0° | 56.0° |
| N24 | C12 | C13 | C17 | 83.8° | 105.0° |
| N24 | C12 | C13 | C21 | 96.4° | 75.2° |
| N24 | C12 | H12 | H12A | 120.6° | 120.0° |
| C12 | N24 | HN24 | HN2A | 120.0° | 123.9° |
| C13 | C17 | N25 | H17 | 180.0° | 179.9° |
| C13 | C17 | N25 | C18 | 180.0° | 180.0° |
| C13 | C17 | N25 | C19 | 0.2° | 0.1° |
| C17 | C13 | C21 | C20 | 0.7° | 0.2° |
| C17 | C13 | C21 | CL28 | 179.5° | 179.7° |
| C17 | C13 | C12 | H12 | 36.2° | 135.0° |
| C17 | C13 | C12 | H12A | 156.2° | 15.0° |
| C21 | C13 | C17 | N25 | 0.4° | 0.3° |
| C13 | C21 | C20 | C19 | 0.9° | 0.0° |
| C13 | C21 | C20 | CL28 | 178.8° | 179.9° |
| C21 | C13 | C12 | H12 | 143.6° | 44.7° |
| C21 | C13 | C12 | H12A | 23.6° | 164.7° |
| C21 | C13 | C17 | H17 | 179.6° | 179.8° |
| C13 | C21 | C20 | H20 | 179.2° | 179.8° |
| C17 | N25 | C18 | C19 | 179.8° | 179.9° |
| C17 | N25 | C19 | C20 | 0.3° | 0.2° |
| C17 | N25 | C18 | H18 | 180.0° | 90.0° |
| C17 | N25 | C18 | H18A | 60.0° | 150.0° |
| C17 | N25 | C18 | H18B | 60.0° | 30.1° |
| C17 | N25 | C19 | H19 | 179.7° | 179.9° |
| C18 | N25 | C19 | C20 | 179.8° | 179.7° |
| C18 | N25 | C17 | H17 | 0.0° | 0.1° |
| N25 | C18 | H18 | H18A | 120.0° | 120.0° |
| N25 | C18 | H18 | H18B | 120.0° | 120.1° |
| N25 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | N25 | C19 | H19 | 0.2° | 0.0° |
| C20 | C19 | N25 | H19 | 180.0° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | CL28 | 179.6° | 180.0° |
| N25 | C19 | C20 | C21 | 0.6° | 0.3° |
| C19 | N25 | C17 | H17 | 179.8° | 180.0° |
| C19 | N25 | C18 | H18 | 0.1° | 89.9° |
| C19 | N25 | C18 | H18A | 119.8° | 30.1° |
| C19 | N25 | C18 | H18B | 120.2° | 150.0° |
| N25 | C19 | C20 | H20 | 179.4° | 180.0° |
| C21 | C20 | C19 | H19 | 179.3° | 180.0° |
| CL28 | C21 | C20 | H20 | 0.4° | 0.3° |
| H12 | C12 | N24 | HN24 | 60.0° | 60.0° |
| H12 | C12 | N24 | HN2A | 180.0° | 176.0° |
| H12A | C12 | N24 | HN24 | 60.0° | 60.0° |
| H12A | C12 | N24 | HN2A | 60.0° | 64.0° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
| H19 | C19 | C20 | H20 | 0.7° | 0.3° |
