O9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.42Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| N | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C1 | sing | 1.51Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | O | sing | 1.43Å | 1.44Å | |
| O | C2 | sing | 1.43Å | 1.35Å | |
| F | C2 | sing | 1.40Å | 1.35Å | |
| C2 | F1 | sing | 1.40Å | 1.34Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C5 | 117.3° | 121.9° |
| N1 | C6 | C7 | 123.6° | 120.9° |
| N1 | C6 | H2 | 118.2° | 119.6° |
| N1 | C5 | C4 | 123.5° | 120.6° |
| N1 | C5 | H1 | 118.2° | 119.7° |
| C6 | C7 | C8 | 119.6° | 119.2° |
| C7 | C6 | H2 | 118.2° | 119.5° |
| C6 | C7 | H3 | 120.2° | 120.4° |
| C5 | C4 | C8 | 118.5° | 119.0° |
| C5 | C4 | N | 121.6° | 120.5° |
| C4 | C5 | H1 | 118.3° | 119.7° |
| C7 | C8 | C4 | 117.4° | 118.4° |
| C7 | C8 | C9 | 120.6° | 120.8° |
| C8 | C7 | H3 | 120.2° | 120.4° |
| C8 | C4 | N | 119.9° | 120.5° |
| C4 | C8 | C9 | 122.0° | 120.8° |
| C4 | N | C3 | 127.1° | 120.0° |
| C4 | N | H9 | 116.4° | 120.0° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.4° | 109.5° |
| O1 | C3 | N | 124.4° | 120.0° |
| O1 | C3 | C1 | 120.7° | 120.0° |
| N | C3 | C1 | 114.9° | 120.0° |
| C3 | N | H9 | 116.5° | 120.0° |
| C3 | C1 | C | 112.4° | 109.5° |
| C3 | C1 | O | 110.3° | 109.5° |
| C3 | C1 | H4 | 109.0° | 109.5° |
| C | C1 | O | 105.9° | 109.5° |
| C | C1 | H4 | 109.1° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | O | C2 | 115.3° | 114.0° |
| O | C1 | H4 | 110.2° | 109.5° |
| O | C2 | F | 103.3° | 109.4° |
| O | C2 | F1 | 105.3° | 109.5° |
| O | C2 | H5 | 111.8° | 109.5° |
| F | C2 | F1 | 112.5° | 109.5° |
| F | C2 | H5 | 111.7° | 109.5° |
| F1 | C2 | H5 | 111.9° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | N1 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C7 | C8 | 1.1° | 0.0° |
| C6 | N1 | C5 | H1 | 179.8° | 180.0° |
| N1 | C6 | C7 | H3 | 179.0° | 180.0° |
| C5 | N1 | C6 | C7 | 1.1° | 0.0° |
| N1 | C5 | C4 | H1 | 180.0° | 179.9° |
| N1 | C5 | C4 | C8 | 0.9° | 0.1° |
| N1 | C5 | C4 | N | 177.2° | 180.0° |
| C5 | N1 | C6 | H2 | 178.9° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C4 | 0.0° | 0.0° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C5 | C4 | C8 | C7 | 0.9° | 0.0° |
| C5 | C4 | C8 | N | 178.1° | 179.9° |
| C5 | C4 | C8 | C9 | 179.1° | 180.0° |
| C5 | C4 | N | C3 | 66.3° | 34.5° |
| C5 | C4 | N | H9 | 113.7° | 145.6° |
| C7 | C8 | C4 | C9 | 179.9° | 180.0° |
| C7 | C8 | C4 | N | 177.2° | 180.0° |
| C8 | C7 | C6 | H2 | 178.9° | 180.0° |
| C7 | C8 | C9 | H10 | 90.0° | 90.0° |
| C7 | C8 | C9 | H11 | 150.0° | 30.0° |
| C7 | C8 | C9 | H12 | 30.0° | 150.0° |
| C8 | C4 | N | C3 | 115.6° | 145.4° |
| C8 | C4 | C5 | H1 | 179.1° | 180.0° |
| C4 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C4 | N | H9 | 64.4° | 34.5° |
| C4 | C8 | C9 | H10 | 90.0° | 90.0° |
| C4 | C8 | C9 | H11 | 30.1° | 150.0° |
| C4 | C8 | C9 | H12 | 150.0° | 30.0° |
| N | C4 | C8 | C9 | 2.7° | 0.0° |
| C4 | N | C3 | O1 | 5.7° | 4.4° |
| C4 | N | C3 | H9 | 180.0° | 179.9° |
| C4 | N | C3 | C1 | 176.9° | 175.6° |
| N | C4 | C5 | H1 | 2.8° | 0.1° |
| C9 | C8 | C7 | H3 | 0.0° | 0.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| O1 | C3 | N | C1 | 177.4° | 180.0° |
| O1 | C3 | C1 | C | 104.4° | 115.0° |
| O1 | C3 | C1 | O | 13.5° | 5.0° |
| O1 | C3 | C1 | H4 | 134.5° | 125.0° |
| O1 | C3 | N | H9 | 174.3° | 175.7° |
| N | C3 | C1 | C | 78.1° | 65.0° |
| N | C3 | C1 | O | 164.1° | 175.0° |
| N | C3 | C1 | H4 | 43.0° | 55.0° |
| C3 | C1 | C | O | 120.5° | 120.0° |
| C3 | C1 | C | H4 | 121.0° | 120.0° |
| C3 | C1 | O | H4 | 120.3° | 120.0° |
| C3 | C1 | O | C2 | 93.7° | 150.0° |
| C3 | C1 | C | H6 | 180.0° | 60.0° |
| C3 | C1 | C | H7 | 60.0° | 180.0° |
| C3 | C1 | C | H8 | 60.0° | 60.0° |
| C1 | C3 | N | H9 | 3.2° | 4.4° |
| C | C1 | O | H4 | 117.9° | 120.0° |
| C | C1 | O | C2 | 144.5° | 90.1° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | O | C2 | F | 146.6° | 60.0° |
| C1 | O | C2 | F1 | 95.3° | 59.9° |
| C1 | O | C2 | H5 | 26.4° | 180.0° |
| O | C1 | C | H6 | 59.5° | 60.0° |
| O | C1 | C | H7 | 179.6° | 60.0° |
| O | C1 | C | H8 | 60.5° | 180.0° |
| O | C2 | F | F1 | 113.0° | 120.0° |
| O | C2 | F | H5 | 120.3° | 120.0° |
| O | C2 | F1 | H5 | 121.6° | 120.0° |
| C2 | O | C1 | H4 | 26.6° | 30.0° |
| F | C2 | F1 | H5 | 126.7° | 120.0° |
| H2 | C6 | C7 | H3 | 1.0° | 0.0° |
| H4 | C1 | C | H6 | 59.0° | 180.0° |
| H4 | C1 | C | H7 | 61.0° | 60.0° |
| H4 | C1 | C | H8 | 179.0° | 60.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
