A1BDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | F | sing | 1.35Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.38Å | |
| C4 | N | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O | sing | 1.43Å | 1.42Å | |
| O | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 118.9° | 120.4° |
| F | C | C9 | 119.6° | 120.3° |
| C | C1 | C2 | 118.0° | 118.5° |
| C1 | C | C9 | 121.6° | 119.3° |
| C | C1 | H | 121.0° | 120.7° |
| C1 | C2 | C3 | 118.5° | 119.1° |
| C2 | C1 | H | 121.0° | 120.7° |
| C1 | C2 | H1 | 120.7° | 120.5° |
| C2 | C3 | N | 120.0° | 119.7° |
| C2 | C3 | N1 | 122.5° | 120.6° |
| C3 | C2 | H1 | 120.7° | 120.4° |
| C3 | N | C4 | 125.9° | 120.0° |
| N | C3 | N1 | 117.5° | 119.7° |
| C3 | N | H2 | 105.2° | 120.0° |
| N | C4 | C5 | 111.0° | 109.6° |
| N | C4 | C8 | 110.4° | 109.5° |
| N | C4 | H3 | 108.8° | 109.6° |
| C4 | N | H2 | 105.2° | 120.0° |
| C4 | C5 | C6 | 110.3° | 109.2° |
| C5 | C4 | C8 | 110.5° | 109.0° |
| C5 | C4 | H3 | 108.0° | 109.6° |
| C4 | C5 | H4 | 109.2° | 109.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C5 | C6 | O | 111.4° | 109.4° |
| C6 | C5 | H4 | 109.3° | 109.6° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H7 | 109.0° | 109.5° |
| C5 | C6 | H6 | 109.0° | 109.4° |
| C6 | O | C7 | 111.9° | 114.1° |
| O | C6 | H7 | 109.0° | 109.5° |
| O | C6 | H6 | 109.0° | 109.5° |
| O | C7 | C8 | 111.9° | 109.4° |
| O | C7 | H8 | 108.9° | 109.4° |
| O | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | C4 | 113.1° | 109.2° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| C7 | C8 | H10 | 108.6° | 109.5° |
| C7 | C8 | H11 | 108.6° | 109.5° |
| C8 | C4 | H3 | 108.1° | 109.6° |
| C4 | C8 | H10 | 108.6° | 109.6° |
| C4 | C8 | H11 | 108.6° | 109.5° |
| C3 | N1 | C9 | 118.0° | 121.6° |
| N1 | C9 | C | 121.4° | 120.8° |
| N1 | C9 | H12 | 119.3° | 119.6° |
| C | C9 | H12 | 119.3° | 119.5° |
| H4 | C5 | H5 | 109.5° | 109.6° |
| H7 | C6 | H6 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C9 | 178.6° | 180.0° |
| F | C | C1 | C2 | 177.1° | 179.9° |
| F | C | C9 | N1 | 178.3° | 180.0° |
| F | C | C1 | H | 2.9° | 0.0° |
| F | C | C9 | H12 | 1.7° | 0.1° |
| C | C1 | C2 | H | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 1.7° | 0.1° |
| C1 | C | C9 | N1 | 0.2° | 0.0° |
| C | C1 | C2 | H1 | 178.3° | 180.0° |
| C1 | C | C9 | H12 | 179.8° | 179.9° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 179.5° | 179.9° |
| C1 | C2 | C3 | N1 | 0.8° | 0.1° |
| C2 | C1 | C | C9 | 1.4° | 0.0° |
| C2 | C3 | N | N1 | 178.8° | 180.0° |
| C2 | C3 | N | C4 | 28.1° | 0.0° |
| C2 | C3 | N1 | C9 | 0.4° | 0.0° |
| C2 | C3 | N | H2 | 94.1° | 180.0° |
| C3 | C2 | C1 | H | 178.3° | 180.0° |
| C3 | N | C4 | H2 | 122.2° | 180.0° |
| C3 | N | C4 | C5 | 87.2° | 155.0° |
| C3 | N | C4 | C8 | 149.9° | 85.5° |
| N | C3 | N1 | C9 | 178.3° | 180.0° |
| C3 | N | C4 | H3 | 31.5° | 34.8° |
| N | C3 | C2 | H1 | 0.5° | 0.0° |
| N | C4 | C5 | C8 | 122.8° | 119.8° |
| N | C4 | C5 | H3 | 119.2° | 120.2° |
| N | C4 | C5 | C6 | 136.2° | 176.8° |
| N | C4 | C8 | C7 | 178.6° | 176.9° |
| N | C4 | C8 | H3 | 118.9° | 120.2° |
| C4 | N | C3 | N1 | 153.2° | 180.0° |
| N | C4 | C5 | H4 | 103.6° | 63.3° |
| N | C4 | C5 | H5 | 16.1° | 56.9° |
| N | C4 | C8 | H10 | 60.9° | 56.9° |
| N | C4 | C8 | H11 | 58.0° | 63.3° |
| C4 | C5 | C6 | H4 | 120.1° | 119.9° |
| C4 | C5 | C6 | H5 | 120.1° | 119.9° |
| C4 | C5 | C6 | O | 46.5° | 57.6° |
| C5 | C4 | C8 | C7 | 55.4° | 57.0° |
| C5 | C4 | C8 | H3 | 118.0° | 119.9° |
| C4 | C5 | H4 | H5 | 119.6° | 120.1° |
| C4 | C5 | C6 | H7 | 166.7° | 62.3° |
| C4 | C5 | C6 | H6 | 73.8° | 177.6° |
| C5 | C4 | C8 | H10 | 176.0° | 62.9° |
| C5 | C4 | C8 | H11 | 65.1° | 176.9° |
| C5 | C4 | N | H2 | 35.0° | 24.9° |
| C5 | C6 | O | H7 | 120.3° | 120.0° |
| C5 | C6 | O | H6 | 120.3° | 119.9° |
| C5 | C6 | O | C7 | 69.1° | 61.2° |
| C6 | C5 | C4 | C8 | 13.4° | 57.0° |
| C6 | C5 | C4 | H3 | 104.6° | 62.9° |
| C6 | C5 | H4 | H5 | 119.7° | 120.2° |
| C5 | C6 | H7 | H6 | 119.1° | 120.0° |
| C6 | O | C7 | C8 | 24.4° | 61.2° |
| O | C6 | C5 | H4 | 73.7° | 177.5° |
| O | C6 | C5 | H5 | 166.6° | 62.3° |
| O | C6 | H7 | H6 | 119.1° | 120.1° |
| C6 | O | C7 | H8 | 144.7° | 178.9° |
| C6 | O | C7 | H9 | 96.0° | 58.8° |
| O | C7 | C8 | H8 | 120.4° | 119.9° |
| O | C7 | C8 | H9 | 120.3° | 120.0° |
| O | C7 | C8 | C4 | 36.3° | 57.7° |
| C7 | O | C6 | H7 | 170.7° | 58.8° |
| C7 | O | C6 | H6 | 51.2° | 178.9° |
| O | C7 | H8 | H9 | 118.9° | 120.0° |
| O | C7 | C8 | H10 | 156.9° | 62.3° |
| O | C7 | C8 | H11 | 84.2° | 177.5° |
| C7 | C8 | C4 | H10 | 120.5° | 120.0° |
| C7 | C8 | C4 | H11 | 120.5° | 119.8° |
| C7 | C8 | C4 | H3 | 62.6° | 62.9° |
| C8 | C7 | H8 | H9 | 118.9° | 120.1° |
| C7 | C8 | H10 | H11 | 118.3° | 120.1° |
| C8 | C4 | C5 | H4 | 133.6° | 176.9° |
| C8 | C4 | C5 | H5 | 106.7° | 62.9° |
| C4 | C8 | C7 | H8 | 84.0° | 177.6° |
| C4 | C8 | C7 | H9 | 156.7° | 62.3° |
| C4 | C8 | H10 | H11 | 118.4° | 120.2° |
| C8 | C4 | N | H2 | 87.9° | 94.6° |
| C3 | N1 | C9 | C | 0.7° | 0.0° |
| N1 | C3 | N | H2 | 84.6° | 0.0° |
| N1 | C3 | C2 | H1 | 179.2° | 180.0° |
| C3 | N1 | C9 | H12 | 179.3° | 180.0° |
| N1 | C9 | C | H12 | 180.0° | 179.9° |
| C9 | C | C1 | H | 178.6° | 179.9° |
| H3 | C4 | C5 | H4 | 15.5° | 57.0° |
| H3 | C4 | C5 | H5 | 135.3° | 177.1° |
| H3 | C4 | C8 | H10 | 58.0° | 177.1° |
| H3 | C4 | C8 | H11 | 176.9° | 56.9° |
| H3 | C4 | N | H2 | 153.7° | 145.2° |
| H4 | C5 | C6 | H7 | 46.6° | 57.5° |
| H4 | C5 | C6 | H6 | 166.1° | 62.5° |
| H5 | C5 | C6 | H7 | 73.2° | 177.8° |
| H5 | C5 | C6 | H6 | 46.3° | 57.7° |
| H8 | C7 | C8 | H10 | 36.5° | 57.6° |
| H8 | C7 | C8 | H11 | 155.4° | 62.6° |
| H9 | C7 | C8 | H10 | 82.8° | 177.7° |
| H9 | C7 | C8 | H11 | 36.1° | 57.5° |
| H | C1 | C2 | H1 | 1.7° | 0.1° |
