WPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| N4 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N6 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | F10 | sing | 1.35Å | 1.33Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| CL11 | C9 | sing | 1.74Å | 1.68Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.0° | 119.5° |
| C2 | C1 | N4 | 108.9° | 106.9° |
| C1 | C2 | C5 | 121.2° | 120.0° |
| C1 | C2 | N6 | 107.6° | 106.0° |
| C3 | C1 | N4 | 130.1° | 133.5° |
| C1 | C3 | C7 | 119.8° | 119.8° |
| C1 | C3 | H12 | 120.1° | 120.1° |
| C1 | N4 | C8 | 106.0° | 109.7° |
| C5 | C2 | N6 | 131.3° | 134.0° |
| C2 | C5 | C9 | 116.4° | 119.9° |
| C2 | C5 | H13 | 121.8° | 120.0° |
| C2 | N6 | C8 | 106.7° | 107.3° |
| C2 | N6 | H14 | 126.7° | 126.4° |
| C3 | C7 | C9 | 118.3° | 120.5° |
| C3 | C7 | F10 | 116.5° | 119.7° |
| C7 | C3 | H12 | 120.1° | 120.1° |
| N4 | C8 | N6 | 110.8° | 110.1° |
| N4 | C8 | H15 | 124.6° | 124.9° |
| C8 | N6 | H14 | 126.7° | 126.3° |
| N6 | C8 | H15 | 124.6° | 125.0° |
| C5 | C9 | C7 | 123.3° | 120.4° |
| C9 | C5 | H13 | 121.8° | 120.1° |
| C5 | C9 | CL11 | 116.4° | 119.8° |
| C9 | C7 | F10 | 125.1° | 119.8° |
| C7 | C9 | CL11 | 120.0° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 178.8° | 179.8° |
| C1 | C2 | C5 | N6 | 178.9° | 179.8° |
| C2 | C1 | C3 | C7 | 0.9° | 0.1° |
| C2 | C1 | N4 | C8 | 1.8° | 0.1° |
| C1 | C2 | N6 | C8 | 0.1° | 0.3° |
| C1 | C2 | C5 | C9 | 1.1° | 0.1° |
| C2 | C1 | C3 | H12 | 179.1° | 180.0° |
| C1 | C2 | C5 | H13 | 178.9° | 180.0° |
| C1 | C2 | N6 | H14 | 179.8° | 180.0° |
| C3 | C1 | C2 | C5 | 0.6° | 0.1° |
| C3 | C1 | C2 | N6 | 179.7° | 180.0° |
| C1 | C3 | C7 | H12 | 180.0° | 180.0° |
| C3 | C1 | N4 | C8 | 179.3° | 179.8° |
| C1 | C3 | C7 | C9 | 0.5° | 0.0° |
| C1 | C3 | C7 | F10 | 179.3° | 180.0° |
| N4 | C1 | C2 | C5 | 179.6° | 179.7° |
| N4 | C1 | C2 | N6 | 1.2° | 0.2° |
| N4 | C1 | C3 | C7 | 179.7° | 179.7° |
| C1 | N4 | C8 | N6 | 1.7° | 0.3° |
| N4 | C1 | C3 | H12 | 0.3° | 0.2° |
| C1 | N4 | C8 | H15 | 178.3° | 180.0° |
| C5 | C2 | N6 | C8 | 179.2° | 179.5° |
| C2 | C5 | C9 | H13 | 180.0° | 180.0° |
| C2 | C5 | C9 | C7 | 2.6° | 0.0° |
| C5 | C2 | N6 | H14 | 0.8° | 0.2° |
| C2 | C5 | C9 | CL11 | 177.5° | 180.0° |
| C2 | N6 | C8 | N4 | 1.0° | 0.4° |
| C2 | N6 | C8 | H14 | 180.0° | 179.7° |
| N6 | C2 | C5 | C9 | 177.8° | 179.9° |
| N6 | C2 | C5 | H13 | 2.2° | 0.1° |
| C2 | N6 | C8 | H15 | 179.0° | 179.9° |
| C3 | C7 | C9 | C5 | 2.3° | 0.0° |
| C3 | C7 | C9 | F10 | 178.7° | 180.0° |
| C3 | C7 | C9 | CL11 | 177.0° | 180.0° |
| N4 | C8 | N6 | H15 | 180.0° | 179.8° |
| N4 | C8 | N6 | H14 | 179.0° | 179.9° |
| C5 | C9 | C7 | CL11 | 174.7° | 180.0° |
| C5 | C9 | C7 | F10 | 179.0° | 180.0° |
| C9 | C7 | C3 | H12 | 179.5° | 180.0° |
| C7 | C9 | C5 | H13 | 177.4° | 180.0° |
| F10 | C7 | C3 | H12 | 0.7° | 0.0° |
| F10 | C7 | C9 | CL11 | 4.3° | 0.0° |
| H13 | C5 | C9 | CL11 | 2.6° | 0.0° |
| H14 | N6 | C8 | H15 | 1.0° | 0.2° |
