A1BML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.33Å | |
| C1 | F2 | sing | 1.40Å | 1.33Å | |
| C1 | F3 | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.37Å | |
| N3 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 106.3° | 109.5° |
| F1 | C1 | F3 | 106.3° | 109.5° |
| F1 | C1 | C2 | 112.9° | 109.4° |
| F2 | C1 | F3 | 106.4° | 109.5° |
| F2 | C1 | C2 | 111.6° | 109.5° |
| F3 | C1 | C2 | 112.8° | 109.5° |
| C1 | C2 | C3 | 123.3° | 120.4° |
| C1 | C2 | N2 | 114.6° | 120.4° |
| C2 | C3 | C4 | 117.5° | 118.5° |
| C3 | C2 | N2 | 122.0° | 119.2° |
| C2 | C3 | H1 | 121.3° | 120.7° |
| C3 | C4 | N1 | 122.9° | 119.2° |
| C3 | C4 | H2 | 118.5° | 120.4° |
| C4 | C3 | H1 | 121.2° | 120.8° |
| C4 | N1 | C5 | 115.8° | 120.8° |
| N1 | C4 | H2 | 118.5° | 120.4° |
| N1 | C5 | N2 | 125.7° | 121.5° |
| N1 | C5 | N3 | 116.6° | 119.2° |
| N2 | C5 | N3 | 117.3° | 119.2° |
| C5 | N2 | C2 | 115.8° | 120.7° |
| C5 | N3 | C6 | 121.2° | 111.0° |
| C5 | N3 | C9 | 122.3° | 111.0° |
| N3 | C6 | C7 | 111.0° | 109.4° |
| C6 | N3 | C9 | 115.0° | 110.9° |
| N3 | C6 | H3 | 109.1° | 109.5° |
| N3 | C6 | H4 | 109.1° | 109.4° |
| C6 | C7 | N4 | 113.5° | 109.4° |
| C7 | C6 | H3 | 109.1° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| C6 | C7 | H5 | 108.5° | 109.5° |
| C6 | C7 | H6 | 108.4° | 109.5° |
| C7 | N4 | C8 | 112.7° | 110.9° |
| N4 | C7 | H5 | 108.4° | 109.5° |
| N4 | C7 | H6 | 108.5° | 109.4° |
| C7 | N4 | H7 | 108.7° | 111.0° |
| N4 | C8 | C9 | 112.4° | 109.4° |
| N4 | C8 | H9 | 108.7° | 109.5° |
| N4 | C8 | H8 | 108.7° | 109.5° |
| C8 | N4 | H7 | 108.6° | 111.0° |
| C8 | C9 | N3 | 111.1° | 109.4° |
| C9 | C8 | H9 | 108.7° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| C8 | C9 | H10 | 109.1° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.4° |
| N3 | C9 | H10 | 109.1° | 109.5° |
| N3 | C9 | H11 | 109.1° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | F3 | 113.0° | 120.0° |
| F1 | C1 | F2 | C2 | 123.5° | 120.0° |
| F1 | C1 | F3 | C2 | 124.3° | 120.0° |
| F1 | C1 | C2 | C3 | 108.6° | 30.0° |
| F1 | C1 | C2 | N2 | 68.1° | 150.1° |
| F2 | C1 | F3 | C2 | 122.7° | 120.0° |
| F2 | C1 | C2 | C3 | 11.1° | 90.0° |
| F2 | C1 | C2 | N2 | 172.2° | 89.9° |
| F3 | C1 | C2 | C3 | 130.9° | 150.0° |
| F3 | C1 | C2 | N2 | 52.5° | 30.1° |
| C1 | C2 | C3 | N2 | 176.4° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N2 | C5 | 176.8° | 179.9° |
| C1 | C2 | C3 | H1 | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 0.1° | 0.1° |
| C3 | C2 | N2 | C5 | 6.5° | 0.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C4 | N1 | H2 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.7° | 0.0° |
| C4 | C3 | C2 | N2 | 3.7° | 0.1° |
| C4 | N1 | C5 | N2 | 2.6° | 0.0° |
| C4 | N1 | C5 | N3 | 174.8° | 179.9° |
| N1 | C4 | C3 | H1 | 179.8° | 180.0° |
| N1 | C5 | N2 | N3 | 172.2° | 179.9° |
| N1 | C5 | N3 | C6 | 17.3° | 0.0° |
| N1 | C5 | N2 | C2 | 6.1° | 0.0° |
| N1 | C5 | N3 | C9 | 177.6° | 123.8° |
| C5 | N1 | C4 | H2 | 179.3° | 180.0° |
| N2 | C5 | N3 | C6 | 155.6° | 180.0° |
| N2 | C5 | N3 | C9 | 9.5° | 56.3° |
| C5 | N3 | C6 | C9 | 166.2° | 123.8° |
| C5 | N3 | C6 | C7 | 149.2° | 176.8° |
| C5 | N3 | C9 | C8 | 157.8° | 176.8° |
| N3 | C5 | N2 | C2 | 178.3° | 179.9° |
| C5 | N3 | C6 | H3 | 90.6° | 63.2° |
| C5 | N3 | C6 | H4 | 29.0° | 56.9° |
| C5 | N3 | C9 | H10 | 37.6° | 56.9° |
| C5 | N3 | C9 | H11 | 82.0° | 63.3° |
| N3 | C6 | C7 | H3 | 120.2° | 120.0° |
| N3 | C6 | C7 | H4 | 120.2° | 119.9° |
| N3 | C6 | C7 | N4 | 54.3° | 58.4° |
| C6 | N3 | C9 | C8 | 8.2° | 59.3° |
| N3 | C6 | H3 | H4 | 119.3° | 120.0° |
| N3 | C6 | C7 | H5 | 174.8° | 178.4° |
| N3 | C6 | C7 | H6 | 66.4° | 61.5° |
| C6 | N3 | C9 | H10 | 128.4° | 179.2° |
| C6 | N3 | C9 | H11 | 112.0° | 60.6° |
| C6 | C7 | N4 | H5 | 120.6° | 120.0° |
| C6 | C7 | N4 | H6 | 120.6° | 120.0° |
| C6 | C7 | N4 | C8 | 7.5° | 59.3° |
| C7 | C6 | N3 | C9 | 44.6° | 59.3° |
| C7 | C6 | H3 | H4 | 119.3° | 120.1° |
| C6 | C7 | H5 | H6 | 118.2° | 120.1° |
| C6 | C7 | N4 | H7 | 113.0° | 64.6° |
| C7 | N4 | C8 | H7 | 120.5° | 123.9° |
| C7 | N4 | C8 | C9 | 47.0° | 59.3° |
| N4 | C7 | C6 | H3 | 66.0° | 61.6° |
| N4 | C7 | C6 | H4 | 174.5° | 178.3° |
| N4 | C7 | H5 | H6 | 118.2° | 120.0° |
| C7 | N4 | C8 | H9 | 73.5° | 60.6° |
| C7 | N4 | C8 | H8 | 167.4° | 179.3° |
| N4 | C8 | C9 | H9 | 120.4° | 119.9° |
| N4 | C8 | C9 | H8 | 120.5° | 120.0° |
| N4 | C8 | C9 | N3 | 56.3° | 58.4° |
| C8 | N4 | C7 | H5 | 128.1° | 179.3° |
| C8 | N4 | C7 | H6 | 113.1° | 60.6° |
| N4 | C8 | H9 | H8 | 118.6° | 120.1° |
| N4 | C8 | C9 | H10 | 176.5° | 178.4° |
| N4 | C8 | C9 | H11 | 63.9° | 61.6° |
| C8 | C9 | N3 | H10 | 120.2° | 119.9° |
| C8 | C9 | N3 | H11 | 120.2° | 119.9° |
| C9 | C8 | H9 | H8 | 118.6° | 120.1° |
| C8 | C9 | H10 | H11 | 119.3° | 120.0° |
| C9 | C8 | N4 | H7 | 167.5° | 64.6° |
| N2 | C2 | C3 | H1 | 176.3° | 180.0° |
| C9 | N3 | C6 | H3 | 75.6° | 60.7° |
| C9 | N3 | C6 | H4 | 164.9° | 179.3° |
| N3 | C9 | C8 | H9 | 64.1° | 61.5° |
| N3 | C9 | C8 | H8 | 176.8° | 178.4° |
| N3 | C9 | H10 | H11 | 119.3° | 120.1° |
| H2 | C4 | C3 | H1 | 0.1° | 0.0° |
| H3 | C6 | C7 | H5 | 54.6° | 58.4° |
| H3 | C6 | C7 | H6 | 173.4° | 178.5° |
| H4 | C6 | C7 | H5 | 64.9° | 61.7° |
| H4 | C6 | C7 | H6 | 53.9° | 58.4° |
| H5 | C7 | N4 | H7 | 7.6° | 55.4° |
| H6 | C7 | N4 | H7 | 126.4° | 175.5° |
| H9 | C8 | C9 | H10 | 56.1° | 58.4° |
| H9 | C8 | C9 | H11 | 175.6° | 178.5° |
| H9 | C8 | N4 | H7 | 47.0° | 175.5° |
| H8 | C8 | C9 | H10 | 63.0° | 61.6° |
| H8 | C8 | C9 | H11 | 56.5° | 58.4° |
| H8 | C8 | N4 | H7 | 72.1° | 55.4° |
