TVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.50Å | 1.50Å | |
| C4 | N1 | sing | 1.34Å | 1.33Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N1 | C1 | sing | 1.46Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.61Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.39Å | 1.39Å | |
| C5 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| F | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | C3 | 120.9° | 118.6° |
| O | C4 | N1 | 122.1° | 118.6° |
| C3 | C4 | N1 | 117.0° | 122.7° |
| C4 | C3 | N | 112.3° | 110.1° |
| C4 | C3 | H11 | 108.7° | 109.4° |
| C4 | C3 | H12 | 108.7° | 109.4° |
| C4 | N1 | C1 | 120.9° | 122.9° |
| C4 | N1 | H1 | 119.5° | 118.5° |
| C3 | N | C2 | 116.7° | 110.5° |
| C3 | N | C5 | 119.6° | 111.2° |
| N | C3 | H11 | 108.8° | 109.0° |
| N | C3 | H12 | 108.8° | 109.7° |
| C | C1 | N1 | 108.5° | 109.4° |
| C | C1 | C2 | 111.4° | 109.4° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.4° | 109.5° |
| C | C1 | H8 | 108.8° | 109.3° |
| N1 | C1 | C2 | 110.6° | 110.1° |
| C1 | N1 | H1 | 119.5° | 118.5° |
| N1 | C1 | H8 | 109.8° | 109.4° |
| C1 | C2 | N | 111.7° | 108.7° |
| C2 | C1 | H8 | 107.6° | 109.3° |
| C1 | C2 | H9 | 108.9° | 109.3° |
| C1 | C2 | H10 | 108.9° | 109.9° |
| C2 | N | C5 | 122.0° | 111.0° |
| N | C2 | H9 | 108.9° | 109.5° |
| N | C2 | H10 | 108.9° | 109.6° |
| N | C5 | N2 | 117.4° | 119.8° |
| N | C5 | C9 | 123.4° | 119.7° |
| N2 | C5 | C9 | 119.2° | 120.6° |
| C5 | N2 | C6 | 119.0° | 121.7° |
| C5 | C9 | F | 120.4° | 120.5° |
| C5 | C9 | C8 | 121.2° | 119.1° |
| N2 | C6 | C7 | 123.8° | 120.9° |
| N2 | C6 | H2 | 118.1° | 119.5° |
| F | C9 | C8 | 118.4° | 120.5° |
| C9 | C8 | C7 | 118.2° | 118.5° |
| C9 | C8 | H4 | 120.9° | 120.7° |
| C6 | C7 | C8 | 118.6° | 119.4° |
| C7 | C6 | H2 | 118.1° | 119.6° |
| C6 | C7 | H3 | 120.7° | 120.3° |
| C8 | C7 | H3 | 120.7° | 120.3° |
| C7 | C8 | H4 | 120.9° | 120.8° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.7° |
| H11 | C3 | H12 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C3 | N1 | 178.1° | 179.9° |
| O | C4 | C3 | N | 174.2° | 163.2° |
| O | C4 | N1 | C1 | 130.6° | 178.3° |
| O | C4 | N1 | H1 | 49.4° | 1.5° |
| O | C4 | C3 | H11 | 53.8° | 77.0° |
| O | C4 | C3 | H12 | 65.4° | 42.6° |
| C4 | C3 | N | H11 | 120.4° | 120.0° |
| C4 | C3 | N | H12 | 120.4° | 120.4° |
| C3 | C4 | N1 | C1 | 47.4° | 1.6° |
| C4 | C3 | N | C2 | 42.4° | 49.7° |
| C4 | C3 | N | C5 | 152.2° | 173.4° |
| C3 | C4 | N1 | H1 | 132.5° | 178.6° |
| C4 | C3 | H11 | H12 | 118.7° | 119.7° |
| N1 | C4 | C3 | N | 3.9° | 16.7° |
| C4 | N1 | C1 | C | 82.1° | 138.6° |
| C4 | N1 | C1 | H1 | 180.0° | 179.8° |
| C4 | N1 | C1 | C2 | 40.5° | 18.4° |
| C4 | N1 | C1 | H8 | 159.2° | 101.7° |
| N1 | C4 | C3 | H11 | 124.3° | 103.1° |
| N1 | C4 | C3 | H12 | 116.5° | 137.3° |
| C3 | N | C2 | C1 | 46.4° | 68.6° |
| C3 | N | C2 | C5 | 165.0° | 123.8° |
| C3 | N | C5 | N2 | 52.5° | 123.3° |
| C3 | N | C5 | C9 | 126.6° | 56.9° |
| C3 | N | C2 | H9 | 166.7° | 50.8° |
| C3 | N | C2 | H10 | 74.0° | 171.2° |
| N | C3 | H11 | H12 | 118.8° | 119.9° |
| C | C1 | N1 | C2 | 122.5° | 120.2° |
| C | C1 | N1 | H8 | 118.8° | 119.7° |
| C | C1 | C2 | H8 | 119.2° | 119.6° |
| C | C1 | C2 | N | 127.4° | 170.5° |
| C | C1 | N1 | H1 | 98.0° | 41.6° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C | C1 | C2 | H9 | 112.3° | 50.9° |
| C | C1 | C2 | H10 | 7.1° | 69.6° |
| N1 | C1 | C2 | H8 | 120.0° | 120.2° |
| N1 | C1 | C2 | N | 6.6° | 50.3° |
| N1 | C1 | C | H5 | 180.0° | 60.1° |
| N1 | C1 | C | H6 | 60.0° | 180.0° |
| N1 | C1 | C | H7 | 60.0° | 60.0° |
| N1 | C1 | C2 | H9 | 126.9° | 69.3° |
| N1 | C1 | C2 | H10 | 113.7° | 170.2° |
| C1 | C2 | N | H9 | 120.3° | 119.4° |
| C1 | C2 | N | H10 | 120.3° | 120.1° |
| C1 | C2 | N | C5 | 148.6° | 167.6° |
| C2 | C1 | N1 | H1 | 139.5° | 161.8° |
| C2 | C1 | C | H5 | 57.9° | 60.6° |
| C2 | C1 | C | H6 | 178.0° | 59.4° |
| C2 | C1 | C | H7 | 62.1° | 179.4° |
| C1 | C2 | H9 | H10 | 119.0° | 120.6° |
| C2 | N | C5 | N2 | 142.9° | 0.0° |
| C2 | N | C5 | C9 | 38.0° | 179.7° |
| N | C2 | C1 | H8 | 113.4° | 69.9° |
| N | C2 | H9 | H10 | 119.0° | 120.4° |
| C2 | N | C3 | H11 | 78.0° | 70.3° |
| C2 | N | C3 | H12 | 162.8° | 170.1° |
| N | C5 | N2 | C9 | 179.1° | 179.7° |
| N | C5 | N2 | C6 | 178.5° | 179.8° |
| N | C5 | C9 | F | 2.4° | 0.2° |
| N | C5 | C9 | C8 | 178.4° | 179.7° |
| C5 | N | C2 | H9 | 28.3° | 72.9° |
| C5 | N | C2 | H10 | 91.1° | 47.5° |
| C5 | N | C3 | H11 | 87.4° | 53.4° |
| C5 | N | C3 | H12 | 31.8° | 66.2° |
| N2 | C5 | C9 | F | 178.5° | 180.0° |
| N2 | C5 | C9 | C8 | 0.6° | 0.0° |
| C5 | N2 | C6 | C7 | 0.2° | 0.0° |
| C5 | N2 | C6 | H2 | 179.8° | 180.0° |
| C9 | C5 | N2 | C6 | 0.6° | 0.0° |
| C5 | C9 | F | C8 | 179.2° | 179.9° |
| C5 | C9 | C8 | C7 | 0.1° | 0.0° |
| C5 | C9 | C8 | H4 | 179.9° | 180.0° |
| N2 | C6 | C7 | H2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 1.0° | 0.0° |
| N2 | C6 | C7 | H3 | 179.1° | 179.9° |
| F | C9 | C8 | C7 | 179.3° | 180.0° |
| F | C9 | C8 | H4 | 0.7° | 0.0° |
| C9 | C8 | C7 | C6 | 0.9° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.2° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 179.1° | 180.0° |
| C8 | C7 | C6 | H2 | 179.0° | 180.0° |
| H1 | N1 | C1 | H8 | 20.8° | 78.1° |
| H2 | C6 | C7 | H3 | 0.9° | 0.0° |
| H3 | C7 | C8 | H4 | 0.8° | 0.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H5 | C | C1 | H8 | 60.6° | 179.8° |
| H6 | C | C1 | H8 | 59.5° | 60.3° |
| H7 | C | C1 | H8 | 179.4° | 59.8° |
| H8 | C1 | C2 | H9 | 6.9° | 170.6° |
| H8 | C1 | C2 | H10 | 126.3° | 50.1° |
