A1BDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.36Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.76Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N | sing | 1.47Å | 1.48Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| 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) |
| F | C | C1 | 118.4° | 120.0° |
| F | C | C5 | 118.5° | 120.0° |
| C | C1 | C2 | 118.5° | 119.9° |
| C1 | C | C5 | 123.1° | 120.0° |
| C | C1 | H | 120.8° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | H | 120.7° | 120.0° |
| C1 | C2 | H1 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | S | 119.5° | 119.9° |
| C3 | C2 | H1 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C4 | C3 | S | 119.5° | 120.0° |
| C3 | C4 | H2 | 120.2° | 120.0° |
| C4 | C5 | C | 118.5° | 119.9° |
| C5 | C4 | H2 | 120.2° | 120.0° |
| C4 | C5 | H3 | 120.8° | 120.0° |
| C | C5 | H3 | 120.8° | 120.0° |
| C3 | S | O | 107.7° | 106.4° |
| C3 | S | O1 | 107.5° | 106.4° |
| C3 | S | N | 107.1° | 107.2° |
| O | S | O1 | 120.7° | 123.2° |
| O | S | N | 106.4° | 106.4° |
| O1 | S | N | 106.7° | 106.4° |
| S | N | C6 | 117.2° | 120.8° |
| S | N | C9 | 118.1° | 120.9° |
| N | C6 | C7 | 109.2° | 108.5° |
| C6 | N | C9 | 112.6° | 118.3° |
| N | C6 | H5 | 109.5° | 109.6° |
| N | C6 | H4 | 109.5° | 109.8° |
| C6 | C7 | N1 | 111.8° | 109.3° |
| C7 | C6 | H5 | 109.6° | 109.6° |
| C7 | C6 | H4 | 109.5° | 109.6° |
| C6 | C7 | H6 | 108.9° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C7 | N1 | C8 | 112.5° | 111.3° |
| C7 | N1 | H8 | 108.7° | 110.9° |
| N1 | C7 | H6 | 108.9° | 109.5° |
| N1 | C7 | H7 | 108.9° | 109.5° |
| N1 | C8 | C9 | 113.8° | 109.3° |
| C8 | N1 | H8 | 108.7° | 111.0° |
| N1 | C8 | H9 | 108.4° | 109.5° |
| N1 | C8 | H10 | 108.4° | 109.6° |
| C8 | C9 | N | 109.8° | 108.5° |
| C9 | C8 | H9 | 108.4° | 109.5° |
| C9 | C8 | H10 | 108.4° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.7° |
| C8 | C9 | H12 | 109.4° | 109.7° |
| N | C9 | H11 | 109.4° | 109.6° |
| N | C9 | H12 | 109.4° | 109.6° |
| H5 | C6 | H4 | 109.5° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C5 | 178.0° | 179.9° |
| F | C | C1 | C2 | 178.8° | 180.0° |
| F | C | C5 | C4 | 177.8° | 180.0° |
| F | C | C5 | H3 | 2.2° | 0.1° |
| F | C | C1 | H | 1.2° | 0.0° |
| C | C1 | C2 | H | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C | C5 | C4 | 0.2° | 0.1° |
| C1 | C | C5 | H3 | 179.8° | 180.0° |
| C | C1 | C2 | H1 | 179.6° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C | C5 | 0.8° | 0.0° |
| C1 | C2 | C3 | S | 174.7° | 179.7° |
| C2 | C3 | C4 | S | 175.8° | 179.7° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | S | O | 162.8° | 23.3° |
| C2 | C3 | S | O1 | 31.3° | 156.2° |
| C2 | C3 | S | N | 83.1° | 90.3° |
| C2 | C3 | C4 | H2 | 177.9° | 179.7° |
| C3 | C2 | C1 | H | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C | 1.6° | 0.1° |
| C4 | C3 | S | O | 21.3° | 156.5° |
| C4 | C3 | S | O1 | 152.8° | 23.5° |
| C4 | C3 | S | N | 92.8° | 90.0° |
| C3 | C4 | C5 | H3 | 178.3° | 180.0° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C4 | C5 | C | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | S | 173.7° | 179.7° |
| C | C5 | C4 | H2 | 178.4° | 179.7° |
| C5 | C | C1 | H | 179.2° | 179.9° |
| C3 | S | O | O1 | 123.9° | 123.0° |
| C3 | S | O | N | 114.6° | 114.1° |
| C3 | S | O1 | N | 114.6° | 114.1° |
| C3 | S | N | C6 | 50.9° | 90.0° |
| C3 | S | N | C9 | 89.0° | 90.0° |
| S | C3 | C4 | H2 | 6.3° | 0.0° |
| S | C3 | C2 | H1 | 5.2° | 0.3° |
| O | S | O1 | N | 121.4° | 122.9° |
| O | S | N | C6 | 64.1° | 23.6° |
| O | S | N | C9 | 156.0° | 156.5° |
| O1 | S | N | C6 | 165.8° | 156.5° |
| O1 | S | N | C9 | 26.0° | 23.5° |
| S | N | C6 | C9 | 142.0° | 180.0° |
| S | N | C6 | C7 | 151.3° | 128.8° |
| S | N | C9 | C8 | 165.4° | 128.8° |
| S | N | C6 | H5 | 88.7° | 111.5° |
| S | N | C6 | H4 | 31.3° | 9.0° |
| S | N | C9 | H11 | 45.3° | 9.1° |
| S | N | C9 | H12 | 74.6° | 111.5° |
| N | C6 | C7 | H5 | 119.9° | 119.7° |
| N | C6 | C7 | H4 | 119.9° | 119.9° |
| N | C6 | C7 | N1 | 45.3° | 53.8° |
| C6 | N | C9 | C8 | 23.8° | 51.2° |
| N | C6 | H5 | H4 | 120.1° | 120.6° |
| N | C6 | C7 | H6 | 165.6° | 173.7° |
| N | C6 | C7 | H7 | 75.0° | 66.1° |
| C6 | N | C9 | H11 | 96.3° | 170.9° |
| C6 | N | C9 | H12 | 143.8° | 68.6° |
| C6 | C7 | N1 | H6 | 120.3° | 120.0° |
| C6 | C7 | N1 | H7 | 120.3° | 120.0° |
| C6 | C7 | N1 | C8 | 13.6° | 63.1° |
| C7 | C6 | N | C9 | 66.7° | 51.2° |
| C6 | C7 | N1 | H8 | 134.0° | 172.7° |
| C7 | C6 | H5 | H4 | 120.2° | 120.4° |
| C6 | C7 | H6 | H7 | 119.0° | 120.1° |
| C7 | N1 | C8 | H8 | 120.4° | 124.1° |
| C7 | N1 | C8 | C9 | 57.2° | 63.1° |
| N1 | C7 | C6 | H5 | 74.6° | 65.9° |
| N1 | C7 | C6 | H4 | 165.3° | 173.7° |
| N1 | C7 | H6 | H7 | 118.9° | 120.0° |
| C7 | N1 | C8 | H9 | 63.4° | 56.8° |
| C7 | N1 | C8 | H10 | 177.9° | 176.9° |
| N1 | C8 | C9 | H9 | 120.6° | 119.9° |
| N1 | C8 | C9 | H10 | 120.6° | 120.0° |
| N1 | C8 | C9 | N | 36.8° | 53.8° |
| C8 | N1 | C7 | H6 | 106.7° | 176.9° |
| C8 | N1 | C7 | H7 | 133.9° | 56.9° |
| N1 | C8 | H9 | H10 | 118.0° | 120.2° |
| N1 | C8 | C9 | H11 | 156.8° | 173.5° |
| N1 | C8 | C9 | H12 | 83.3° | 65.9° |
| C8 | C9 | N | H11 | 120.1° | 119.7° |
| C8 | C9 | N | H12 | 120.0° | 119.7° |
| C9 | C8 | N1 | H8 | 177.7° | 172.8° |
| C9 | C8 | H9 | H10 | 118.0° | 120.0° |
| C8 | C9 | H11 | H12 | 119.9° | 120.5° |
| C9 | N | C6 | H5 | 53.2° | 68.5° |
| C9 | N | C6 | H4 | 173.3° | 171.0° |
| N | C9 | C8 | H9 | 83.9° | 66.1° |
| N | C9 | C8 | H10 | 157.4° | 173.8° |
| N | C9 | H11 | H12 | 119.8° | 120.4° |
| H8 | N1 | C7 | H6 | 13.7° | 52.8° |
| H8 | N1 | C7 | H7 | 105.6° | 67.3° |
| H8 | N1 | C8 | H9 | 57.0° | 67.3° |
| H8 | N1 | C8 | H10 | 61.7° | 52.8° |
| H2 | C4 | C5 | H3 | 1.6° | 0.2° |
| H5 | C6 | C7 | H6 | 45.7° | 54.0° |
| H5 | C6 | C7 | H7 | 165.0° | 174.2° |
| H4 | C6 | C7 | H6 | 74.4° | 66.3° |
| H4 | C6 | C7 | H7 | 44.9° | 53.8° |
| H9 | C8 | C9 | H11 | 36.2° | 53.6° |
| H9 | C8 | C9 | H12 | 156.1° | 174.2° |
| H10 | C8 | C9 | H11 | 82.6° | 66.5° |
| H10 | C8 | C9 | H12 | 37.4° | 54.1° |
| H | C1 | C2 | H1 | 0.4° | 0.0° |
