QTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C9 | sing | 1.35Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C5 | N3 | sing | 1.47Å | 1.45Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.48Å | 1.40Å | |
| N2 | O2 | sing | 1.22Å | 1.23Å | |
| N2 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C9 | C8 | 117.6° | 120.0° |
| F1 | C9 | C10 | 119.5° | 120.0° |
| C9 | C8 | C7 | 118.5° | 120.0° |
| C8 | C9 | C10 | 122.9° | 119.9° |
| C9 | C8 | H5 | 120.7° | 120.0° |
| C8 | C7 | C6 | 121.0° | 120.0° |
| C8 | C7 | H4 | 119.5° | 120.0° |
| C7 | C8 | H5 | 120.8° | 120.0° |
| C9 | C10 | C11 | 117.7° | 120.0° |
| C9 | C10 | H6 | 121.2° | 120.0° |
| C7 | C6 | C11 | 118.6° | 120.1° |
| C7 | C6 | C5 | 119.7° | 119.9° |
| C6 | C7 | H4 | 119.5° | 120.0° |
| C10 | C11 | C6 | 121.2° | 120.0° |
| C11 | C10 | H6 | 121.2° | 120.0° |
| C10 | C11 | H10 | 119.4° | 120.0° |
| C11 | C6 | C5 | 121.7° | 120.0° |
| C6 | C11 | H10 | 119.4° | 120.0° |
| C6 | C5 | N3 | 113.1° | 109.5° |
| C6 | C5 | H2 | 108.6° | 109.5° |
| C6 | C5 | H3 | 108.6° | 109.5° |
| C1 | C2 | N3 | 122.8° | 125.7° |
| C1 | C2 | N1 | 126.1° | 125.7° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C5 | N3 | C2 | 128.1° | 126.4° |
| C5 | N3 | C4 | 123.8° | 126.3° |
| N3 | C5 | H2 | 108.6° | 109.4° |
| N3 | C5 | H3 | 108.5° | 109.5° |
| N3 | C2 | N1 | 111.1° | 108.7° |
| C2 | N3 | C4 | 108.2° | 107.3° |
| C2 | N1 | C3 | 103.9° | 109.2° |
| N3 | C4 | C3 | 103.9° | 106.8° |
| N3 | C4 | H1 | 128.1° | 126.6° |
| N1 | C3 | C4 | 112.9° | 108.1° |
| N1 | C3 | N2 | 121.4° | 126.0° |
| C4 | C3 | N2 | 125.7° | 126.0° |
| C3 | C4 | H1 | 128.1° | 126.6° |
| C3 | N2 | O2 | 117.7° | 120.0° |
| C3 | N2 | O1 | 118.1° | 120.0° |
| O2 | N2 | O1 | 124.2° | 120.0° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C9 | C8 | C10 | 178.7° | 179.7° |
| F1 | C9 | C8 | C7 | 179.8° | 179.9° |
| F1 | C9 | C10 | C11 | 179.6° | 179.7° |
| F1 | C9 | C8 | H5 | 0.2° | 0.0° |
| F1 | C9 | C10 | H6 | 0.5° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.7° | 0.1° |
| C8 | C9 | C10 | C11 | 0.9° | 0.6° |
| C9 | C8 | C7 | H4 | 179.3° | 180.0° |
| C8 | C9 | C10 | H6 | 179.2° | 179.9° |
| C7 | C8 | C9 | C10 | 1.0° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 0.3° | 0.1° |
| C8 | C7 | C6 | C5 | 179.6° | 179.8° |
| C9 | C10 | C11 | H6 | 180.0° | 179.4° |
| C9 | C10 | C11 | C6 | 0.4° | 0.6° |
| C10 | C9 | C8 | H5 | 178.9° | 179.7° |
| C9 | C10 | C11 | H10 | 179.6° | 179.4° |
| C7 | C6 | C11 | C10 | 0.1° | 0.3° |
| C7 | C6 | C11 | C5 | 179.3° | 179.7° |
| C7 | C6 | C5 | N3 | 142.0° | 84.3° |
| C7 | C6 | C5 | H2 | 97.4° | 155.8° |
| C7 | C6 | C5 | H3 | 21.5° | 35.8° |
| C6 | C7 | C8 | H5 | 179.2° | 180.0° |
| C7 | C6 | C11 | H10 | 179.9° | 179.7° |
| C10 | C11 | C6 | H10 | 180.0° | 180.0° |
| C10 | C11 | C6 | C5 | 179.4° | 180.0° |
| C11 | C6 | C5 | N3 | 38.8° | 95.4° |
| C11 | C6 | C5 | H2 | 81.8° | 24.5° |
| C11 | C6 | C5 | H3 | 159.3° | 144.5° |
| C11 | C6 | C7 | H4 | 179.7° | 180.0° |
| C6 | C11 | C10 | H6 | 179.7° | 179.9° |
| C6 | C5 | N3 | H2 | 120.6° | 120.0° |
| C6 | C5 | N3 | H3 | 120.6° | 120.0° |
| C6 | C5 | N3 | C2 | 84.8° | 85.8° |
| C6 | C5 | N3 | C4 | 95.1° | 94.2° |
| C6 | C5 | H2 | H3 | 118.3° | 120.0° |
| C5 | C6 | C7 | H4 | 0.5° | 0.4° |
| C5 | C6 | C11 | H10 | 0.6° | 0.0° |
| C1 | C2 | N3 | C5 | 0.1° | 0.0° |
| C1 | C2 | N3 | N1 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N1 | C3 | 179.6° | 180.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C5 | N3 | C2 | C4 | 179.9° | 180.0° |
| C5 | N3 | C2 | N1 | 179.8° | 180.0° |
| C5 | N3 | C4 | C3 | 179.8° | 180.0° |
| C5 | N3 | C4 | H1 | 0.2° | 0.0° |
| N3 | C5 | H2 | H3 | 118.3° | 120.0° |
| N3 | C2 | N1 | C3 | 0.4° | 0.0° |
| C2 | N3 | C4 | C3 | 0.3° | 0.0° |
| C2 | N3 | C4 | H1 | 179.7° | 180.0° |
| C2 | N3 | C5 | H2 | 154.6° | 34.2° |
| C2 | N3 | C5 | H3 | 35.7° | 154.2° |
| N3 | C2 | C1 | H7 | 180.0° | 94.8° |
| N3 | C2 | C1 | H8 | 60.0° | 145.2° |
| N3 | C2 | C1 | H9 | 60.0° | 25.3° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C3 | C4 | 0.6° | 0.0° |
| C2 | N1 | C3 | N2 | 179.4° | 180.0° |
| N1 | C2 | C1 | H7 | 0.0° | 85.2° |
| N1 | C2 | C1 | H8 | 120.0° | 34.8° |
| N1 | C2 | C1 | H9 | 120.0° | 154.8° |
| N3 | C4 | C3 | N1 | 0.5° | 0.0° |
| N3 | C4 | C3 | H1 | 180.0° | 180.0° |
| N3 | C4 | C3 | N2 | 179.3° | 180.0° |
| C4 | N3 | C5 | H2 | 25.4° | 145.8° |
| C4 | N3 | C5 | H3 | 144.3° | 25.8° |
| N1 | C3 | C4 | N2 | 178.8° | 180.0° |
| N1 | C3 | N2 | O2 | 14.1° | 0.0° |
| N1 | C3 | N2 | O1 | 167.5° | 180.0° |
| N1 | C3 | C4 | H1 | 179.5° | 180.0° |
| C4 | C3 | N2 | O2 | 164.6° | 180.0° |
| C4 | C3 | N2 | O1 | 13.8° | 0.1° |
| C3 | N2 | O2 | O1 | 178.3° | 179.9° |
| N2 | C3 | C4 | H1 | 0.7° | 0.0° |
| H4 | C7 | C8 | H5 | 0.7° | 0.1° |
| H6 | C10 | C11 | H10 | 0.4° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
