WAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.44Å | |
| N | C1 | sing | 1.37Å | 1.35Å | |
| N | C2 | sing | 1.35Å | 1.40Å | |
| C1 | N1 | doub | 1.29Å | 1.30Å | |
| O | C2 | doub | 1.22Å | 1.18Å | |
| C2 | N2 | sing | 1.35Å | 1.35Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | |
| C6 | C5 | doub | 1.38Å | 1.30Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.46Å | 1.53Å | |
| F | C7 | sing | 1.35Å | 1.27Å | |
| C5 | C4 | sing | 1.38Å | 1.30Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.47Å | |
| C4 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.52Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 121.7° | 125.8° |
| C | N | C2 | 125.3° | 125.8° |
| N | C | H7 | 109.5° | 109.4° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| C1 | N | C2 | 106.2° | 108.4° |
| N | C1 | N1 | 110.2° | 108.8° |
| N | C1 | H2 | 124.9° | 125.6° |
| N | C2 | O | 128.4° | 126.3° |
| N | C2 | N2 | 107.1° | 107.4° |
| C1 | N1 | N2 | 108.9° | 108.1° |
| N1 | C1 | H2 | 124.9° | 125.6° |
| O | C2 | N2 | 124.1° | 126.3° |
| C2 | N2 | N1 | 107.4° | 107.3° |
| C2 | N2 | C3 | 116.3° | 126.3° |
| N1 | N2 | C3 | 118.7° | 126.4° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C6 | C5 | C4 | 126.9° | 120.1° |
| C6 | C5 | H3 | 116.5° | 120.0° |
| C5 | C6 | H4 | 120.3° | 120.0° |
| C6 | C7 | F | 115.1° | 120.0° |
| C6 | C7 | C8 | 117.2° | 119.9° |
| C7 | C6 | H4 | 120.3° | 120.0° |
| N2 | C3 | C4 | 115.0° | 109.5° |
| N2 | C3 | H5 | 108.0° | 109.5° |
| N2 | C3 | H6 | 108.1° | 109.5° |
| F | C7 | C8 | 127.6° | 120.0° |
| C5 | C4 | C3 | 115.9° | 120.0° |
| C5 | C4 | C9 | 117.4° | 120.1° |
| C4 | C5 | H3 | 116.5° | 119.9° |
| C7 | C8 | C9 | 122.2° | 119.9° |
| C7 | C8 | CL | 121.8° | 120.0° |
| C3 | C4 | C9 | 126.7° | 120.0° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C4 | C3 | H6 | 108.1° | 109.5° |
| C4 | C9 | C8 | 116.8° | 120.0° |
| C4 | C9 | H1 | 121.6° | 120.0° |
| C9 | C8 | CL | 115.9° | 120.0° |
| C8 | C9 | H1 | 121.6° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 152.5° | 179.9° |
| C | N | C1 | N1 | 152.7° | 180.0° |
| C | N | C2 | O | 37.5° | 0.1° |
| C | N | C2 | N2 | 149.3° | 180.0° |
| C | N | C1 | H2 | 27.3° | 0.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C1 | N1 | H2 | 180.0° | 180.0° |
| C1 | N | C2 | O | 171.2° | 180.0° |
| C1 | N | C2 | N2 | 1.9° | 0.0° |
| N | C1 | N1 | N2 | 2.1° | 0.0° |
| C1 | N | C | H7 | 180.0° | 0.0° |
| C1 | N | C | H8 | 60.0° | 120.1° |
| C1 | N | C | H9 | 60.0° | 119.9° |
| C2 | N | C1 | N1 | 0.1° | 0.0° |
| N | C2 | O | N2 | 172.1° | 180.0° |
| N | C2 | N2 | N1 | 3.2° | 0.0° |
| N | C2 | N2 | C3 | 132.6° | 180.0° |
| C2 | N | C1 | H2 | 179.8° | 180.0° |
| C2 | N | C | H7 | 32.9° | 180.0° |
| C2 | N | C | H8 | 152.9° | 60.0° |
| C2 | N | C | H9 | 87.1° | 60.0° |
| C1 | N1 | N2 | C2 | 3.3° | 0.0° |
| C1 | N1 | N2 | C3 | 131.1° | 180.0° |
| O | C2 | N2 | N1 | 170.4° | 180.0° |
| O | C2 | N2 | C3 | 53.9° | 0.0° |
| C2 | N2 | N1 | C3 | 134.5° | 180.0° |
| C2 | N2 | C3 | C4 | 75.9° | 90.0° |
| C2 | N2 | C3 | H5 | 163.2° | 150.0° |
| C2 | N2 | C3 | H6 | 44.9° | 30.0° |
| N1 | N2 | C3 | C4 | 54.6° | 90.0° |
| N2 | N1 | C1 | H2 | 177.8° | 180.0° |
| N1 | N2 | C3 | H5 | 66.2° | 30.0° |
| N1 | N2 | C3 | H6 | 175.5° | 150.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | F | 172.2° | 179.8° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 4.0° | 0.0° |
| C6 | C5 | C4 | C3 | 179.0° | 180.0° |
| C6 | C5 | C4 | C9 | 2.2° | 0.0° |
| C6 | C7 | F | C8 | 175.8° | 179.8° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | C9 | 5.0° | 0.1° |
| C6 | C7 | C8 | CL | 173.2° | 180.0° |
| C7 | C6 | C5 | H3 | 179.4° | 180.0° |
| N2 | C3 | C4 | C5 | 24.9° | 90.0° |
| N2 | C3 | C4 | H5 | 120.8° | 120.0° |
| N2 | C3 | C4 | H6 | 120.8° | 120.1° |
| N2 | C3 | C4 | C9 | 153.8° | 90.0° |
| N2 | C3 | H5 | H6 | 117.4° | 120.0° |
| F | C7 | C8 | C9 | 170.7° | 179.7° |
| F | C7 | C8 | CL | 11.1° | 0.2° |
| F | C7 | C6 | H4 | 7.8° | 0.2° |
| C5 | C4 | C3 | C9 | 178.7° | 180.0° |
| C5 | C4 | C9 | C8 | 1.2° | 0.1° |
| C5 | C4 | C9 | H1 | 178.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | C3 | H5 | 95.9° | 30.1° |
| C5 | C4 | C3 | H6 | 145.7° | 150.0° |
| C7 | C8 | C9 | C4 | 2.4° | 0.1° |
| C7 | C8 | C9 | CL | 178.3° | 179.9° |
| C7 | C8 | C9 | H1 | 177.6° | 180.0° |
| C8 | C7 | C6 | H4 | 176.0° | 180.0° |
| C3 | C4 | C9 | C8 | 179.8° | 179.9° |
| C3 | C4 | C9 | H1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H3 | 1.0° | 0.1° |
| C4 | C3 | H5 | H6 | 117.5° | 119.9° |
| C4 | C9 | C8 | H1 | 180.0° | 179.9° |
| C4 | C9 | C8 | CL | 175.9° | 180.0° |
| C9 | C4 | C5 | H3 | 177.8° | 179.9° |
| C9 | C4 | C3 | H5 | 85.4° | 150.0° |
| C9 | C4 | C3 | H6 | 33.0° | 30.1° |
| CL | C8 | C9 | H1 | 4.1° | 0.1° |
| H3 | C5 | C6 | H4 | 0.5° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
