NNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N23 | sing | 1.47Å | 1.46Å | |
| C13 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | CL27 | sing | 1.74Å | 1.81Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 1.01Å | 1.00Å | |
| N23 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N23 | 111.3° | 109.5° |
| C12 | C13 | C20 | 121.4° | 119.6° |
| C12 | C13 | N24 | 118.9° | 119.6° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| N23 | C12 | H12 | 108.9° | 109.4° |
| N23 | C12 | H12A | 108.9° | 109.5° |
| C12 | N23 | HN23 | 109.5° | 111.0° |
| C12 | N23 | HN2A | 109.4° | 111.0° |
| C20 | C13 | N24 | 119.7° | 120.7° |
| C13 | C20 | C19 | 120.6° | 119.2° |
| C13 | C20 | H20 | 119.7° | 120.4° |
| C13 | N24 | C17 | 120.9° | 121.8° |
| C18 | C17 | N24 | 121.4° | 120.7° |
| C17 | C18 | C19 | 119.3° | 119.2° |
| C18 | C17 | H17 | 119.3° | 119.6° |
| C17 | C18 | H18 | 120.4° | 120.4° |
| N24 | C17 | H17 | 119.3° | 119.7° |
| C18 | C19 | C20 | 118.2° | 118.4° |
| C18 | C19 | CL27 | 120.2° | 120.8° |
| C19 | C18 | H18 | 120.3° | 120.4° |
| C20 | C19 | CL27 | 121.6° | 120.8° |
| C19 | C20 | H20 | 119.7° | 120.4° |
| H12 | C12 | H12A | 110.1° | 109.5° |
| HN23 | N23 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N23 | H12 | 120.0° | 120.0° |
| C13 | C12 | N23 | H12A | 120.0° | 120.0° |
| C12 | C13 | C20 | N24 | 179.5° | 179.7° |
| C12 | C13 | N24 | C17 | 179.9° | 180.0° |
| C12 | C13 | C20 | C19 | 179.8° | 180.0° |
| C13 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | C13 | C20 | H20 | 0.2° | 0.0° |
| C13 | C12 | N23 | HN23 | 180.0° | 180.0° |
| C13 | C12 | N23 | HN2A | 60.0° | 56.0° |
| N23 | C12 | C13 | C20 | 69.9° | 95.0° |
| N23 | C12 | C13 | N24 | 109.7° | 85.3° |
| N23 | C12 | H12 | H12A | 119.3° | 120.0° |
| C12 | N23 | HN23 | HN2A | 120.0° | 124.0° |
| C20 | C13 | N24 | C17 | 0.4° | 0.2° |
| C13 | C20 | C19 | C18 | 0.2° | 0.0° |
| C13 | C20 | C19 | H20 | 180.0° | 180.0° |
| C13 | C20 | C19 | CL27 | 180.0° | 179.8° |
| C20 | C13 | C12 | H12 | 170.1° | 145.0° |
| C20 | C13 | C12 | H12A | 50.1° | 25.0° |
| C13 | N24 | C17 | C18 | 0.2° | 0.1° |
| N24 | C13 | C20 | C19 | 0.2° | 0.2° |
| N24 | C13 | C12 | H12 | 10.3° | 34.7° |
| N24 | C13 | C12 | H12A | 130.3° | 154.8° |
| C13 | N24 | C17 | H17 | 179.8° | 179.8° |
| N24 | C13 | C20 | H20 | 179.8° | 179.8° |
| C18 | C17 | N24 | H17 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C17 | C18 | C19 | CL27 | 179.8° | 180.0° |
| N24 | C17 | C18 | C19 | 0.3° | 0.3° |
| N24 | C17 | C18 | H18 | 179.7° | 180.0° |
| C18 | C19 | C20 | CL27 | 179.8° | 179.7° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| CL27 | C19 | C18 | H18 | 0.2° | 0.3° |
| CL27 | C19 | C20 | H20 | 0.1° | 0.2° |
| H12 | C12 | N23 | HN23 | 60.0° | 60.0° |
| H12 | C12 | N23 | HN2A | 180.0° | 176.0° |
| H12A | C12 | N23 | HN23 | 60.0° | 60.0° |
| H12A | C12 | N23 | HN2A | 60.0° | 64.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.3° |
