ZDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N9 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | F7 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 1.01Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N9 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C21 | 120.6° | 120.1° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | C18 | 118.5° | 120.0° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C21 | C20 | 120.1° | 120.0° |
| C21 | C1 | H1 | 119.7° | 120.0° |
| C1 | C21 | H21 | 120.0° | 120.0° |
| C3 | C2 | C18 | 122.4° | 120.0° |
| C2 | C3 | N9 | 107.5° | 109.5° |
| C2 | C3 | H3 | 110.2° | 109.5° |
| C2 | C3 | H3A | 110.1° | 109.4° |
| C2 | C18 | C19 | 121.5° | 119.9° |
| C2 | C18 | H18 | 119.3° | 120.0° |
| N9 | C3 | H3 | 110.1° | 109.5° |
| N9 | C3 | H3A | 110.1° | 109.4° |
| C3 | N9 | HN9 | 109.5° | 111.0° |
| C3 | N9 | H2 | 109.4° | 111.0° |
| C18 | C19 | F7 | 121.3° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | H18 | 119.2° | 120.1° |
| F7 | C19 | C20 | 119.4° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| H3 | C3 | H3A | 108.8° | 109.5° |
| HN9 | N9 | H2 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C21 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C18 | 179.8° | 180.0° |
| C1 | C2 | C3 | N9 | 109.9° | 90.0° |
| C1 | C2 | C18 | C19 | 0.1° | 0.0° |
| C2 | C1 | C21 | C20 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 10.1° | 150.0° |
| C1 | C2 | C3 | H3A | 130.1° | 30.0° |
| C1 | C2 | C18 | H18 | 179.9° | 180.0° |
| C2 | C1 | C21 | H21 | 180.0° | 180.0° |
| C21 | C1 | C2 | C3 | 179.9° | 180.0° |
| C21 | C1 | C2 | C18 | 0.1° | 0.0° |
| C1 | C21 | C20 | C19 | 0.0° | 0.1° |
| C1 | C21 | C20 | H21 | 180.0° | 180.0° |
| C1 | C21 | C20 | H20 | 180.0° | 180.0° |
| C2 | C3 | N9 | H3 | 120.0° | 120.0° |
| C2 | C3 | N9 | H3A | 120.0° | 119.9° |
| C3 | C2 | C18 | C19 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.3° |
| C2 | C3 | H3 | H3A | 120.8° | 120.0° |
| C2 | C3 | N9 | HN9 | 180.0° | 56.1° |
| C3 | C2 | C18 | H18 | 0.1° | 0.0° |
| C2 | C3 | N9 | H2 | 60.0° | 180.0° |
| C18 | C2 | C3 | N9 | 70.2° | 90.0° |
| C2 | C18 | C19 | H18 | 180.0° | 180.0° |
| C2 | C18 | C19 | F7 | 180.0° | 179.9° |
| C2 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C2 | C1 | H1 | 179.9° | 179.7° |
| C18 | C2 | C3 | H3 | 169.8° | 30.0° |
| C18 | C2 | C3 | H3A | 49.8° | 150.0° |
| N9 | C3 | H3 | H3A | 120.8° | 120.0° |
| C3 | N9 | HN9 | H2 | 120.0° | 123.9° |
| C18 | C19 | F7 | C20 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| F7 | C19 | C20 | C21 | 180.0° | 179.9° |
| F7 | C19 | C18 | H18 | 0.0° | 0.0° |
| F7 | C19 | C20 | H20 | 0.0° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C1 | H1 | 179.9° | 179.7° |
| H1 | C1 | C21 | H21 | 0.0° | 0.3° |
| H3 | C3 | N9 | HN9 | 60.0° | 63.9° |
| H3 | C3 | N9 | H2 | 180.0° | 60.0° |
| H3A | C3 | N9 | HN9 | 60.0° | 176.0° |
| H3A | C3 | N9 | H2 | 60.0° | 60.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
