A1A8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.39Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| F2 | C4 | sing | 1.40Å | 1.32Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | F1 | sing | 1.40Å | 1.38Å | |
| C4 | F3 | sing | 1.40Å | 1.35Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | |
| C5 | C8 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 104.9° | 109.5° |
| O1 | C1 | H4 | 110.6° | 109.4° |
| O1 | C1 | H3 | 110.6° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C4 | C3 | C2 | 111.3° | 109.5° |
| C3 | C4 | F2 | 115.6° | 109.5° |
| C3 | C4 | F1 | 112.8° | 109.4° |
| C3 | C4 | F3 | 111.6° | 109.4° |
| C4 | C3 | H6 | 109.0° | 109.4° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C3 | C2 | C1 | 107.1° | 109.5° |
| C3 | C2 | N1 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C2 | H1 | 109.8° | 109.5° |
| F2 | C4 | F1 | 105.7° | 109.5° |
| F2 | C4 | F3 | 106.1° | 109.5° |
| C1 | C2 | N1 | 109.9° | 109.4° |
| C2 | C1 | H4 | 110.6° | 109.5° |
| C2 | C1 | H3 | 110.6° | 109.5° |
| C1 | C2 | H1 | 109.8° | 109.5° |
| F1 | C4 | F3 | 104.1° | 109.5° |
| C2 | N1 | C5 | 125.7° | 120.0° |
| N1 | C2 | H1 | 110.8° | 109.4° |
| C2 | N1 | H7 | 105.3° | 120.0° |
| N1 | C5 | C8 | 121.8° | 120.8° |
| N1 | C5 | N2 | 117.5° | 120.9° |
| C5 | N1 | H7 | 105.3° | 120.1° |
| C8 | C5 | N2 | 120.7° | 118.3° |
| C5 | C8 | C9 | 140.9° | 135.1° |
| C5 | C8 | C7 | 114.3° | 118.7° |
| C5 | N2 | C6 | 116.9° | 121.1° |
| C8 | C9 | C10 | 108.1° | 106.8° |
| C9 | C8 | C7 | 104.8° | 106.2° |
| C8 | C9 | H9 | 125.9° | 126.6° |
| C9 | C10 | N4 | 110.6° | 109.8° |
| C10 | C9 | H9 | 125.9° | 126.6° |
| C9 | C10 | H10 | 124.7° | 125.1° |
| C8 | C7 | N4 | 110.2° | 107.2° |
| C8 | C7 | N3 | 126.0° | 118.5° |
| N2 | C6 | N3 | 128.8° | 122.6° |
| N2 | C6 | H8 | 115.6° | 118.7° |
| C10 | N4 | C7 | 106.2° | 110.0° |
| N4 | C10 | H10 | 124.7° | 125.1° |
| C10 | N4 | H11 | 126.9° | 125.0° |
| N4 | C7 | N3 | 123.7° | 134.3° |
| C7 | N4 | H11 | 126.9° | 125.0° |
| C7 | N3 | C6 | 113.4° | 120.8° |
| N3 | C6 | H8 | 115.6° | 118.7° |
| H6 | C3 | H5 | 109.4° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C3 | 68.7° | 55.0° |
| O1 | C1 | C2 | H4 | 119.3° | 120.0° |
| O1 | C1 | C2 | H3 | 119.3° | 120.0° |
| O1 | C1 | C2 | N1 | 172.5° | 65.0° |
| O1 | C1 | H4 | H3 | 122.1° | 120.0° |
| O1 | C1 | C2 | H1 | 50.5° | 175.1° |
| C4 | C3 | C2 | H6 | 120.3° | 120.0° |
| C4 | C3 | C2 | H5 | 120.3° | 120.0° |
| C3 | C4 | F2 | F1 | 125.5° | 120.0° |
| C3 | C4 | F2 | F3 | 124.4° | 120.0° |
| C4 | C3 | C2 | C1 | 171.2° | 175.0° |
| C3 | C4 | F1 | F3 | 121.2° | 120.0° |
| C4 | C3 | C2 | N1 | 69.7° | 65.0° |
| C4 | C3 | H6 | H5 | 119.2° | 119.9° |
| C4 | C3 | C2 | H1 | 52.1° | 54.9° |
| C2 | C3 | C4 | F2 | 163.1° | 180.0° |
| C3 | C2 | C1 | N1 | 118.8° | 120.0° |
| C3 | C2 | C1 | H1 | 119.1° | 120.1° |
| C2 | C3 | C4 | F1 | 75.1° | 60.0° |
| C2 | C3 | C4 | F3 | 41.7° | 60.0° |
| C3 | C2 | N1 | H1 | 121.2° | 120.0° |
| C3 | C2 | N1 | C5 | 128.3° | 155.0° |
| C2 | C3 | H6 | H5 | 119.2° | 120.0° |
| C3 | C2 | C1 | H4 | 172.1° | 175.0° |
| C3 | C2 | C1 | H3 | 50.6° | 65.0° |
| C3 | C2 | N1 | H7 | 109.5° | 25.0° |
| F2 | C4 | F1 | F3 | 111.6° | 120.1° |
| F2 | C4 | C3 | H6 | 42.8° | 60.0° |
| F2 | C4 | C3 | H5 | 76.6° | 60.0° |
| C1 | C2 | N1 | H1 | 121.5° | 120.0° |
| C1 | C2 | N1 | C5 | 114.4° | 85.0° |
| C1 | C2 | C3 | H6 | 50.9° | 65.0° |
| C1 | C2 | C3 | H5 | 68.5° | 55.0° |
| C2 | C1 | H4 | H3 | 122.1° | 120.0° |
| C1 | C2 | N1 | H7 | 7.8° | 95.0° |
| C2 | C1 | O1 | H2 | 180.0° | 179.9° |
| F1 | C4 | C3 | H6 | 164.6° | 60.0° |
| F1 | C4 | C3 | H5 | 45.2° | 180.0° |
| F3 | C4 | C3 | H6 | 78.6° | 179.9° |
| F3 | C4 | C3 | H5 | 162.0° | 60.0° |
| C2 | N1 | C5 | H7 | 122.2° | 180.0° |
| C2 | N1 | C5 | C8 | 177.1° | 180.0° |
| C2 | N1 | C5 | N2 | 2.7° | 0.1° |
| N1 | C2 | C3 | H6 | 170.0° | 55.0° |
| N1 | C2 | C3 | H5 | 50.6° | 175.0° |
| N1 | C2 | C1 | H4 | 53.3° | 55.0° |
| N1 | C2 | C1 | H3 | 68.2° | 175.0° |
| N1 | C5 | C8 | N2 | 179.7° | 179.9° |
| N1 | C5 | C8 | C9 | 0.3° | 0.1° |
| N1 | C5 | C8 | C7 | 179.9° | 180.0° |
| N1 | C5 | N2 | C6 | 179.9° | 180.0° |
| C5 | N1 | C2 | H1 | 7.1° | 35.0° |
| C5 | C8 | C9 | C7 | 179.6° | 179.9° |
| C5 | C8 | C9 | C10 | 179.5° | 179.9° |
| C8 | C5 | N2 | C6 | 0.2° | 0.0° |
| C5 | C8 | C7 | N4 | 179.4° | 180.0° |
| C5 | C8 | C7 | N3 | 0.1° | 0.0° |
| C5 | C8 | C9 | H9 | 0.5° | 0.1° |
| C8 | C5 | N1 | H7 | 54.9° | 0.0° |
| N2 | C5 | C8 | C9 | 179.4° | 180.0° |
| N2 | C5 | C8 | C7 | 0.2° | 0.0° |
| C5 | N2 | C6 | N3 | 0.1° | 0.0° |
| C5 | N2 | C6 | H8 | 179.8° | 180.0° |
| N2 | C5 | N1 | H7 | 124.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.2° | 0.0° |
| C9 | C8 | C7 | N4 | 0.3° | 0.0° |
| C9 | C8 | C7 | N3 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H10 | 180.0° | 180.0° |
| C9 | C10 | N4 | C7 | 0.4° | 0.0° |
| C9 | C10 | N4 | H11 | 179.6° | 180.0° |
| C8 | C7 | N4 | C10 | 0.5° | 0.0° |
| C8 | C7 | N4 | N3 | 179.3° | 180.0° |
| C8 | C7 | N3 | C6 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | N4 | H11 | 179.5° | 180.0° |
| N2 | C6 | N3 | C7 | 0.1° | 0.0° |
| N2 | C6 | N3 | H8 | 180.0° | 180.0° |
| C10 | N4 | C7 | H11 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.8° | 180.0° |
| N4 | C10 | C9 | H9 | 179.8° | 180.0° |
| N4 | C7 | N3 | C6 | 179.2° | 180.0° |
| C7 | N4 | C10 | H10 | 179.6° | 180.0° |
| C7 | N3 | C6 | H8 | 179.9° | 180.0° |
| N3 | C7 | N4 | H11 | 0.2° | 0.1° |
| H6 | C3 | C2 | H1 | 68.2° | 174.9° |
| H5 | C3 | C2 | H1 | 172.3° | 65.1° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H4 | C1 | C2 | H1 | 68.8° | 64.9° |
| H4 | C1 | O1 | H2 | 60.7° | 60.0° |
| H3 | C1 | C2 | H1 | 169.7° | 55.1° |
| H3 | C1 | O1 | H2 | 60.7° | 59.9° |
| H10 | C10 | N4 | H11 | 0.4° | 0.0° |
| H1 | C2 | N1 | H7 | 129.3° | 145.0° |
