W15
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| F | C3 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 105.7° | 109.5° |
| C | N | H6 | 109.5° | 111.0° |
| C | N | H7 | 109.5° | 111.0° |
| N | C | H9 | 110.4° | 109.5° |
| N | C | H10 | 110.4° | 109.4° |
| C | C1 | C2 | 111.2° | 109.5° |
| C | C1 | H1 | 109.0° | 109.5° |
| C | C1 | H2 | 109.0° | 109.4° |
| C1 | C | H9 | 110.4° | 109.5° |
| C1 | C | H10 | 110.4° | 109.4° |
| F | C3 | C4 | 118.4° | 120.0° |
| F | C3 | C2 | 117.8° | 120.0° |
| C3 | C4 | C5 | 118.5° | 120.0° |
| C4 | C3 | C2 | 123.8° | 120.0° |
| C3 | C4 | H3 | 120.8° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H3 | 120.8° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C2 | C1 | 122.8° | 120.0° |
| C3 | C2 | C7 | 115.4° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | H5 | 120.3° | 120.0° |
| C1 | C2 | C7 | 121.8° | 120.0° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.0° | 109.5° |
| C2 | C7 | C6 | 122.9° | 120.0° |
| C2 | C7 | CL | 119.9° | 120.0° |
| C6 | C7 | CL | 117.3° | 120.0° |
| C7 | C6 | H5 | 120.3° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H6 | N | H7 | 109.5° | 111.0° |
| H9 | C | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H9 | 119.4° | 120.1° |
| N | C | C1 | H10 | 119.4° | 120.0° |
| N | C | C1 | C2 | 58.0° | 180.0° |
| N | C | C1 | H1 | 178.3° | 59.9° |
| N | C | C1 | H2 | 62.2° | 60.0° |
| C | N | H6 | H7 | 120.0° | 124.0° |
| N | C | H9 | H10 | 121.8° | 120.0° |
| C | C1 | C2 | C3 | 101.8° | 89.8° |
| C | C1 | C2 | H1 | 120.3° | 120.1° |
| C | C1 | C2 | H2 | 120.3° | 120.0° |
| C | C1 | C2 | C7 | 75.7° | 90.0° |
| C | C1 | H1 | H2 | 119.2° | 119.9° |
| C1 | C | N | H6 | 180.0° | 180.0° |
| C1 | C | N | H7 | 60.0° | 56.0° |
| C1 | C | H9 | H10 | 121.7° | 119.9° |
| F | C3 | C4 | C2 | 179.4° | 179.9° |
| F | C3 | C4 | C5 | 180.0° | 180.0° |
| F | C3 | C2 | C1 | 1.2° | 0.0° |
| F | C3 | C2 | C7 | 178.8° | 179.8° |
| F | C3 | C4 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.9° | 0.0° |
| C4 | C3 | C2 | C1 | 178.2° | 179.9° |
| C4 | C3 | C2 | C7 | 0.6° | 0.2° |
| C3 | C4 | C5 | H4 | 177.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 4.0° | 0.3° |
| C4 | C5 | C6 | H5 | 176.0° | 180.0° |
| C3 | C2 | C1 | C7 | 177.5° | 179.7° |
| C3 | C2 | C7 | C6 | 0.6° | 0.5° |
| C3 | C2 | C7 | CL | 178.4° | 179.8° |
| C3 | C2 | C1 | H1 | 137.9° | 30.3° |
| C3 | C2 | C1 | H2 | 18.5° | 150.3° |
| C2 | C3 | C4 | H3 | 179.4° | 180.0° |
| C5 | C6 | C7 | C2 | 2.9° | 0.6° |
| C5 | C6 | C7 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | CL | 176.2° | 179.7° |
| C6 | C5 | C4 | H3 | 177.1° | 179.9° |
| C1 | C2 | C7 | C6 | 177.1° | 179.8° |
| C1 | C2 | C7 | CL | 3.9° | 0.0° |
| C2 | C1 | H1 | H2 | 119.2° | 120.0° |
| C2 | C1 | C | H9 | 61.4° | 59.9° |
| C2 | C1 | C | H10 | 177.5° | 60.0° |
| C2 | C7 | C6 | CL | 179.1° | 179.8° |
| C7 | C2 | C1 | H1 | 44.6° | 150.0° |
| C7 | C2 | C1 | H2 | 164.0° | 30.0° |
| C2 | C7 | C6 | H5 | 177.1° | 179.8° |
| C7 | C6 | C5 | H4 | 176.0° | 179.7° |
| CL | C7 | C6 | H5 | 3.8° | 0.0° |
| H1 | C1 | C | H9 | 58.9° | 180.0° |
| H1 | C1 | C | H10 | 62.2° | 60.0° |
| H2 | C1 | C | H9 | 178.3° | 60.1° |
| H2 | C1 | C | H10 | 57.2° | 180.0° |
| H3 | C4 | C5 | H4 | 2.8° | 0.0° |
| H4 | C5 | C6 | H5 | 4.0° | 0.0° |
| H6 | N | C | H9 | 60.6° | 59.9° |
| H6 | N | C | H10 | 60.6° | 60.1° |
| H7 | N | C | H9 | 59.4° | 176.1° |
| H7 | N | C | H10 | 179.4° | 63.9° |
