TT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| F | C8 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C | 114.6° | 120.0° |
| C1 | N | C2 | 121.1° | 120.0° |
| N | C1 | H7 | 109.5° | 109.5° |
| N | C1 | H8 | 109.5° | 109.5° |
| N | C1 | H9 | 109.5° | 109.5° |
| C | N | C2 | 124.2° | 120.1° |
| N | C | H4 | 109.5° | 109.4° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C2 | O | 121.5° | 119.9° |
| N | C2 | C3 | 119.6° | 120.0° |
| O | C2 | C3 | 118.9° | 120.0° |
| C2 | C3 | O1 | 109.6° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.4° | 109.5° |
| C3 | O1 | C4 | 116.8° | 117.0° |
| O1 | C3 | H10 | 109.4° | 109.5° |
| O1 | C3 | H11 | 109.5° | 109.5° |
| O1 | C4 | C9 | 119.1° | 120.1° |
| O1 | C4 | C5 | 119.7° | 120.0° |
| C4 | C9 | C8 | 117.4° | 120.0° |
| C9 | C4 | C5 | 121.2° | 119.9° |
| C4 | C9 | H12 | 121.3° | 120.0° |
| C9 | C8 | F | 117.7° | 120.0° |
| C9 | C8 | C7 | 123.6° | 120.0° |
| C8 | C9 | H12 | 121.3° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.0° |
| C4 | C5 | H1 | 120.5° | 120.0° |
| F | C8 | C7 | 118.7° | 120.0° |
| C8 | C7 | C6 | 118.1° | 120.1° |
| C8 | C7 | H3 | 120.9° | 119.9° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C5 | H1 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.6° | 120.0° |
| C7 | C6 | H2 | 119.6° | 119.9° |
| C6 | C7 | H3 | 121.0° | 120.0° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H10 | C3 | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C | C2 | 179.7° | 180.0° |
| C1 | N | C2 | O | 22.1° | 180.0° |
| C1 | N | C2 | C3 | 157.9° | 0.0° |
| C1 | N | C | H4 | 180.0° | 90.0° |
| C1 | N | C | H5 | 60.0° | 30.0° |
| C1 | N | C | H6 | 60.0° | 150.0° |
| N | C1 | H7 | H8 | 120.0° | 120.0° |
| N | C1 | H7 | H9 | 120.0° | 120.0° |
| N | C1 | H8 | H9 | 120.0° | 120.0° |
| C | N | C2 | O | 157.6° | 0.0° |
| C | N | C2 | C3 | 22.5° | 180.0° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| N | C | H4 | H6 | 120.0° | 120.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| C | N | C1 | H7 | 180.0° | 90.0° |
| C | N | C1 | H8 | 60.0° | 150.0° |
| C | N | C1 | H9 | 60.0° | 30.0° |
| N | C2 | O | C3 | 180.0° | 180.0° |
| N | C2 | C3 | O1 | 101.4° | 180.0° |
| C2 | N | C | H4 | 0.3° | 90.0° |
| C2 | N | C | H5 | 120.3° | 150.0° |
| C2 | N | C | H6 | 119.7° | 30.0° |
| C2 | N | C1 | H7 | 0.3° | 90.0° |
| C2 | N | C1 | H8 | 119.7° | 30.0° |
| C2 | N | C1 | H9 | 120.3° | 150.0° |
| N | C2 | C3 | H10 | 18.7° | 60.0° |
| N | C2 | C3 | H11 | 138.6° | 60.0° |
| O | C2 | C3 | O1 | 78.6° | 0.0° |
| O | C2 | C3 | H10 | 161.4° | 120.0° |
| O | C2 | C3 | H11 | 41.4° | 120.0° |
| C2 | C3 | O1 | H10 | 120.0° | 120.0° |
| C2 | C3 | O1 | H11 | 120.0° | 120.0° |
| C2 | C3 | O1 | C4 | 98.1° | 180.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C3 | O1 | C4 | C9 | 36.8° | 0.3° |
| C3 | O1 | C4 | C5 | 141.1° | 180.0° |
| O1 | C3 | H10 | H11 | 120.0° | 120.0° |
| O1 | C4 | C9 | C5 | 177.9° | 179.7° |
| O1 | C4 | C9 | C8 | 177.7° | 179.7° |
| O1 | C4 | C5 | C6 | 176.8° | 179.7° |
| O1 | C4 | C5 | H1 | 3.2° | 0.3° |
| C4 | O1 | C3 | H10 | 141.9° | 60.0° |
| C4 | O1 | C3 | H11 | 21.9° | 60.0° |
| O1 | C4 | C9 | H12 | 2.3° | 0.2° |
| C4 | C9 | C8 | H12 | 180.0° | 180.0° |
| C4 | C9 | C8 | F | 178.3° | 180.0° |
| C4 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C4 | C5 | C6 | 1.1° | 0.0° |
| C9 | C4 | C5 | H1 | 178.9° | 180.0° |
| C8 | C9 | C4 | C5 | 0.2° | 0.0° |
| C9 | C8 | F | C7 | 179.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H3 | 179.3° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.1° |
| C4 | C5 | C6 | H2 | 179.0° | 180.0° |
| C5 | C4 | C9 | H12 | 179.8° | 180.0° |
| F | C8 | C7 | C6 | 178.2° | 180.0° |
| F | C8 | C7 | H3 | 1.7° | 0.0° |
| F | C8 | C9 | H12 | 1.7° | 0.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 179.3° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H3 | 179.8° | 179.9° |
| C7 | C6 | C5 | H1 | 178.9° | 179.9° |
| H1 | C5 | C6 | H2 | 1.0° | 0.1° |
| H2 | C6 | C7 | H3 | 0.2° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
