T9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C6 | sing | 1.40Å | 1.33Å | |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.32Å | Aromatic |
| N | C4 | doub | 1.30Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | F1 | sing | 1.40Å | 1.32Å | |
| C6 | F2 | sing | 1.40Å | 1.33Å | |
| C5 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | O | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| O | C1 | sing | 1.45Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C6 | C5 | 111.8° | 109.5° |
| F | C6 | F1 | 107.8° | 109.5° |
| F | C6 | F2 | 106.5° | 109.4° |
| N | N1 | C5 | 104.9° | 108.5° |
| N1 | N | C4 | 112.7° | 108.9° |
| N | N1 | H2 | 127.5° | 125.7° |
| N1 | C5 | C6 | 119.0° | 126.3° |
| N1 | C5 | C3 | 111.0° | 107.4° |
| C5 | N1 | H2 | 127.6° | 125.8° |
| N | C4 | C3 | 106.8° | 108.0° |
| N | C4 | H1 | 126.6° | 126.0° |
| C5 | C6 | F1 | 111.9° | 109.5° |
| C5 | C6 | F2 | 112.8° | 109.4° |
| C6 | C5 | C3 | 129.9° | 126.4° |
| F1 | C6 | F2 | 105.7° | 109.5° |
| C5 | C3 | C4 | 104.6° | 107.2° |
| C5 | C3 | C2 | 130.8° | 126.4° |
| C4 | C3 | C2 | 124.6° | 126.5° |
| C3 | C4 | H1 | 126.6° | 126.0° |
| C3 | C2 | O | 112.2° | 120.0° |
| C3 | C2 | O1 | 124.2° | 120.0° |
| O | C2 | O1 | 123.6° | 120.0° |
| C2 | O | C1 | 116.7° | 117.0° |
| O | C1 | C | 108.0° | 109.5° |
| O | C1 | H3 | 109.9° | 109.5° |
| O | C1 | H4 | 109.8° | 109.5° |
| C | C1 | H3 | 109.8° | 109.5° |
| C | C1 | H4 | 109.9° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.4° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H5 | C | H6 | 109.4° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C6 | C5 | N1 | 6.6° | 120.5° |
| F | C6 | C5 | F1 | 121.1° | 120.1° |
| F | C6 | C5 | F2 | 120.0° | 119.9° |
| F | C6 | F1 | F2 | 113.6° | 120.0° |
| F | C6 | C5 | C3 | 170.4° | 60.0° |
| N | N1 | C5 | H2 | 180.0° | 179.8° |
| N | N1 | C5 | C6 | 177.1° | 180.0° |
| N | N1 | C5 | C3 | 0.4° | 0.4° |
| N1 | N | C4 | C3 | 0.1° | 0.0° |
| N1 | N | C4 | H1 | 179.9° | 179.7° |
| C5 | N1 | N | C4 | 0.3° | 0.3° |
| N1 | C5 | C6 | C3 | 177.0° | 179.6° |
| N1 | C5 | C6 | F1 | 127.6° | 0.4° |
| N1 | C5 | C6 | F2 | 113.5° | 119.6° |
| N1 | C5 | C3 | C4 | 0.3° | 0.4° |
| N1 | C5 | C3 | C2 | 179.2° | 179.6° |
| N | C4 | C3 | C5 | 0.1° | 0.2° |
| N | C4 | C3 | H1 | 180.0° | 179.7° |
| N | C4 | C3 | C2 | 179.1° | 179.8° |
| C4 | N | N1 | H2 | 179.7° | 180.0° |
| C5 | C6 | F1 | F2 | 123.0° | 120.0° |
| C6 | C5 | C3 | C4 | 176.9° | 180.0° |
| C6 | C5 | C3 | C2 | 2.1° | 0.0° |
| C6 | C5 | N1 | H2 | 2.9° | 0.2° |
| F1 | C6 | C5 | C3 | 49.3° | 180.0° |
| F2 | C6 | C5 | C3 | 69.6° | 60.0° |
| C5 | C3 | C4 | C2 | 179.0° | 180.0° |
| C5 | C3 | C2 | O | 6.5° | 180.0° |
| C5 | C3 | C2 | O1 | 173.5° | 0.0° |
| C5 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C5 | N1 | H2 | 179.6° | 179.8° |
| C4 | C3 | C2 | O | 174.8° | 0.1° |
| C4 | C3 | C2 | O1 | 5.2° | 180.0° |
| C3 | C2 | O | O1 | 180.0° | 180.0° |
| C3 | C2 | O | C1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H1 | 0.9° | 0.0° |
| C2 | O | C1 | C | 71.9° | 179.9° |
| C2 | O | C1 | H3 | 47.8° | 60.0° |
| C2 | O | C1 | H4 | 168.3° | 60.0° |
| O1 | C2 | O | C1 | 0.2° | 0.0° |
| O | C1 | C | H3 | 119.8° | 120.0° |
| O | C1 | C | H4 | 119.8° | 120.0° |
| O | C1 | H3 | H4 | 120.7° | 120.0° |
| O | C1 | C | H5 | 180.0° | 180.0° |
| O | C1 | C | H6 | 60.0° | 60.0° |
| O | C1 | C | H7 | 60.0° | 60.0° |
| C | C1 | H3 | H4 | 120.7° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| H3 | C1 | C | H5 | 60.2° | 59.9° |
| H3 | C1 | C | H6 | 179.8° | 180.0° |
| H3 | C1 | C | H7 | 59.8° | 60.0° |
| H4 | C1 | C | H5 | 60.2° | 60.0° |
| H4 | C1 | C | H6 | 59.7° | 60.0° |
| H4 | C1 | C | H7 | 179.7° | 180.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
