KQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| F | C14 | sing | 1.40Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.49Å | |
| C14 | F2 | sing | 1.40Å | 1.31Å | |
| C14 | F1 | sing | 1.40Å | 1.34Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.5° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H12 | 118.2° | 119.5° |
| N | C4 | C5 | 122.8° | 120.7° |
| N | C4 | H2 | 118.6° | 119.7° |
| C3 | C2 | C1 | 119.5° | 119.2° |
| C2 | C3 | H12 | 118.2° | 119.6° |
| C3 | C2 | H13 | 120.2° | 120.4° |
| C4 | C5 | C1 | 119.4° | 119.0° |
| C4 | C5 | N1 | 120.8° | 120.5° |
| C5 | C4 | H2 | 118.6° | 119.6° |
| C2 | C1 | C5 | 117.2° | 118.4° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H13 | 120.3° | 120.4° |
| C1 | C5 | N1 | 119.8° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 125.2° | 120.0° |
| C5 | N1 | H1 | 117.4° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| N1 | C6 | O | 123.9° | 120.0° |
| N1 | C6 | C7 | 114.2° | 120.0° |
| C6 | N1 | H1 | 117.4° | 120.0° |
| O | C6 | C7 | 121.9° | 120.0° |
| C6 | C7 | C8 | 109.9° | 109.5° |
| C6 | C7 | H3 | 109.4° | 109.5° |
| C6 | C7 | H4 | 109.3° | 109.4° |
| F | C14 | C12 | 113.1° | 109.4° |
| F | C14 | F2 | 104.8° | 109.5° |
| F | C14 | F1 | 108.2° | 109.5° |
| C7 | C8 | C13 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C8 | C7 | H3 | 109.4° | 109.5° |
| C8 | C7 | H4 | 109.4° | 109.5° |
| C8 | C13 | C12 | 120.7° | 120.0° |
| C13 | C8 | C9 | 119.0° | 120.0° |
| C8 | C13 | H6 | 119.6° | 120.0° |
| C13 | C12 | C14 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C12 | C13 | H6 | 119.6° | 120.0° |
| C12 | C14 | F2 | 111.7° | 109.5° |
| C12 | C14 | F1 | 112.3° | 109.4° |
| C14 | C12 | C11 | 120.6° | 120.0° |
| F2 | C14 | F1 | 106.3° | 109.5° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | H8 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C12 | C11 | H7 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H5 | 120.1° | 120.0° |
| C10 | C9 | H8 | 119.7° | 120.0° |
| C11 | C10 | H5 | 120.1° | 120.0° |
| C10 | C11 | H7 | 119.8° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H12 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 0.5° | 0.0° |
| N | C3 | C2 | C1 | 1.5° | 0.8° |
| C3 | N | C4 | H2 | 179.5° | 179.7° |
| N | C3 | C2 | H13 | 178.5° | 180.0° |
| C4 | N | C3 | C2 | 0.4° | 0.6° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.2° | 0.3° |
| N | C4 | C5 | N1 | 177.4° | 179.8° |
| C4 | N | C3 | H12 | 179.6° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 1.7° | 0.5° |
| C3 | C2 | C1 | C | 173.1° | 179.5° |
| C4 | C5 | C1 | C2 | 0.9° | 0.0° |
| C4 | C5 | C1 | N1 | 177.6° | 179.9° |
| C4 | C5 | C1 | C | 173.8° | 180.0° |
| C4 | C5 | N1 | C6 | 69.3° | 24.8° |
| C4 | C5 | N1 | H1 | 110.6° | 155.0° |
| C2 | C1 | C5 | C | 174.7° | 180.0° |
| C2 | C1 | C5 | N1 | 178.6° | 179.9° |
| C2 | C1 | C | H9 | 92.6° | 90.0° |
| C2 | C1 | C | H10 | 147.4° | 30.0° |
| C2 | C1 | C | H11 | 27.4° | 150.0° |
| C1 | C2 | C3 | H12 | 178.5° | 179.7° |
| C1 | C5 | N1 | C6 | 108.3° | 155.2° |
| C1 | C5 | N1 | H1 | 71.8° | 25.1° |
| C1 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C1 | C | H9 | 92.8° | 90.0° |
| C5 | C1 | C | H10 | 27.2° | 150.0° |
| C5 | C1 | C | H11 | 147.2° | 30.0° |
| C5 | C1 | C2 | H13 | 178.3° | 179.7° |
| N1 | C5 | C1 | C | 3.8° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 6.6° | 5.7° |
| C5 | N1 | C6 | C7 | 173.4° | 174.3° |
| N1 | C5 | C4 | H2 | 2.6° | 0.1° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | C2 | H13 | 6.9° | 0.3° |
| N1 | C6 | O | C7 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 168.7° | 180.0° |
| N1 | C6 | C7 | H3 | 48.7° | 59.9° |
| N1 | C6 | C7 | H4 | 71.2° | 60.0° |
| O | C6 | C7 | C8 | 11.3° | 0.0° |
| O | C6 | N1 | H1 | 173.4° | 174.6° |
| O | C6 | C7 | H3 | 131.4° | 120.0° |
| O | C6 | C7 | H4 | 108.8° | 120.0° |
| C6 | C7 | C8 | H3 | 120.1° | 120.1° |
| C6 | C7 | C8 | H4 | 120.0° | 120.0° |
| C6 | C7 | C8 | C13 | 97.3° | 89.7° |
| C6 | C7 | C8 | C9 | 83.6° | 90.0° |
| C7 | C6 | N1 | H1 | 6.6° | 5.4° |
| C6 | C7 | H3 | H4 | 119.8° | 119.9° |
| F | C14 | C12 | C13 | 42.0° | 30.0° |
| F | C14 | C12 | F2 | 117.9° | 120.0° |
| F | C14 | C12 | F1 | 122.8° | 120.0° |
| F | C14 | F2 | F1 | 114.4° | 120.0° |
| F | C14 | C12 | C11 | 143.3° | 150.0° |
| C7 | C8 | C13 | C9 | 179.1° | 179.7° |
| C7 | C8 | C13 | C12 | 178.2° | 180.0° |
| C7 | C8 | C9 | C10 | 179.2° | 179.8° |
| C8 | C7 | H3 | H4 | 119.8° | 120.0° |
| C7 | C8 | C13 | H6 | 1.8° | 0.0° |
| C7 | C8 | C9 | H8 | 0.8° | 0.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C8 | C13 | C12 | C14 | 173.4° | 180.0° |
| C8 | C13 | C12 | C11 | 1.4° | 0.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.5° |
| C13 | C8 | C7 | H3 | 142.7° | 150.2° |
| C13 | C8 | C7 | H4 | 22.8° | 30.3° |
| C13 | C8 | C9 | H8 | 179.9° | 179.7° |
| C13 | C12 | C14 | C11 | 174.7° | 180.0° |
| C13 | C12 | C14 | F2 | 159.8° | 90.0° |
| C13 | C12 | C14 | F1 | 80.8° | 150.0° |
| C12 | C13 | C8 | C9 | 0.9° | 0.3° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C11 | H7 | 179.1° | 180.0° |
| C12 | C14 | F2 | F1 | 122.8° | 120.0° |
| C14 | C12 | C11 | C10 | 173.8° | 180.0° |
| C14 | C12 | C13 | H6 | 6.6° | 0.0° |
| C14 | C12 | C11 | H7 | 6.2° | 0.1° |
| F2 | C14 | C12 | C11 | 25.4° | 90.0° |
| F1 | C14 | C12 | C11 | 93.9° | 30.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.5° | 0.5° |
| C9 | C8 | C7 | H3 | 36.5° | 30.0° |
| C9 | C8 | C7 | H4 | 156.3° | 150.0° |
| C8 | C9 | C10 | H5 | 179.4° | 179.8° |
| C9 | C8 | C13 | H6 | 179.1° | 179.7° |
| C12 | C11 | C10 | C9 | 0.0° | 0.2° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | H6 | 178.6° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | H8 | 179.4° | 179.8° |
| H5 | C10 | C11 | H7 | 0.0° | 0.0° |
| H5 | C10 | C9 | H8 | 0.6° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C3 | C2 | H13 | 1.5° | 0.5° |
