A1IZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.34Å | |
| C5 | N1 | sing | 1.48Å | 1.44Å | |
| N1 | O3 | sing | 1.22Å | 1.22Å | |
| N1 | O4 | doub | 1.22Å | 1.23Å | |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | O5 | doub | 1.22Å | 1.22Å | |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F2 | sing | 1.35Å | 1.36Å | |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.9° | 120.0° |
| O1 | C1 | C6 | 118.0° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.8° |
| C2 | C3 | C7 | 121.9° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | C7 | 118.8° | 120.1° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.1° |
| C4 | C5 | N1 | 116.8° | 119.9° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C5 | C6 | O2 | 124.1° | 119.9° |
| C6 | C5 | N1 | 121.3° | 119.9° |
| C5 | C6 | C1 | 117.9° | 120.1° |
| O2 | C6 | C1 | 117.9° | 119.9° |
| C6 | O2 | H4 | 109.5° | 114.0° |
| C5 | N1 | O3 | 117.2° | 120.0° |
| C5 | N1 | O4 | 117.5° | 120.0° |
| O3 | N1 | O4 | 125.2° | 120.0° |
| C3 | C7 | O5 | 122.4° | 120.0° |
| C3 | C7 | C8 | 119.9° | 120.0° |
| O5 | C7 | C8 | 117.2° | 120.0° |
| C7 | C8 | C9 | 123.0° | 120.2° |
| C7 | C8 | C13 | 120.8° | 120.2° |
| C8 | C9 | F1 | 117.1° | 120.1° |
| C8 | C9 | C10 | 123.2° | 119.8° |
| C9 | C8 | C13 | 116.2° | 119.6° |
| F1 | C9 | C10 | 119.6° | 120.1° |
| C9 | C10 | C11 | 118.7° | 120.2° |
| C9 | C10 | H5 | 120.7° | 119.9° |
| C10 | C11 | C12 | 120.8° | 120.4° |
| C11 | C10 | H5 | 120.7° | 119.9° |
| C10 | C11 | H6 | 119.6° | 119.8° |
| C11 | C12 | C13 | 118.2° | 120.2° |
| C12 | C11 | H6 | 119.6° | 119.8° |
| C11 | C12 | H7 | 120.9° | 119.9° |
| C12 | C13 | F2 | 119.5° | 120.1° |
| C12 | C13 | C8 | 122.9° | 119.8° |
| C13 | C12 | H7 | 120.9° | 119.9° |
| F2 | C13 | C8 | 117.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 174.9° | 179.7° |
| O1 | C1 | C2 | C3 | 177.2° | 180.0° |
| O1 | C1 | C6 | C5 | 173.5° | 179.7° |
| O1 | C1 | C6 | O2 | 2.8° | 0.0° |
| O1 | C1 | C2 | H2 | 2.8° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.8° | 0.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.6° |
| C2 | C1 | C6 | O2 | 177.8° | 179.7° |
| C1 | C2 | C3 | C7 | 178.1° | 179.9° |
| C2 | C1 | O1 | H1 | 180.0° | 90.0° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C7 | O5 | 13.6° | 174.6° |
| C2 | C3 | C7 | C8 | 174.2° | 5.4° |
| C3 | C2 | C1 | C6 | 2.3° | 0.3° |
| C2 | C3 | C4 | H3 | 179.5° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.5° | 0.3° |
| C3 | C4 | C5 | N1 | 180.0° | 180.0° |
| C4 | C3 | C7 | O5 | 165.5° | 5.4° |
| C4 | C3 | C7 | C8 | 6.7° | 174.6° |
| C4 | C3 | C2 | H2 | 177.2° | 180.0° |
| C4 | C5 | C6 | N1 | 175.3° | 179.7° |
| C4 | C5 | C6 | O2 | 178.9° | 179.7° |
| C4 | C5 | N1 | O3 | 41.0° | 0.0° |
| C4 | C5 | N1 | O4 | 138.2° | 180.0° |
| C5 | C4 | C3 | C7 | 178.6° | 180.0° |
| C4 | C5 | C6 | C1 | 5.0° | 0.5° |
| C5 | C6 | O2 | C1 | 176.1° | 179.7° |
| C6 | C5 | N1 | O3 | 134.5° | 179.7° |
| C6 | C5 | N1 | O4 | 46.3° | 0.3° |
| C6 | C5 | C4 | H3 | 175.5° | 179.7° |
| C5 | C6 | O2 | H4 | 13.6° | 89.7° |
| O2 | C6 | C5 | N1 | 3.7° | 0.0° |
| C5 | N1 | O3 | O4 | 179.1° | 180.0° |
| N1 | C5 | C6 | C1 | 179.7° | 179.7° |
| N1 | C5 | C4 | H3 | 0.0° | 0.0° |
| C3 | C7 | O5 | C8 | 172.4° | 180.0° |
| C3 | C7 | C8 | C9 | 85.0° | 94.7° |
| C3 | C7 | C8 | C13 | 92.0° | 85.5° |
| C7 | C3 | C2 | H2 | 1.9° | 0.0° |
| C7 | C3 | C4 | H3 | 1.4° | 0.1° |
| O5 | C7 | C8 | C9 | 102.4° | 85.2° |
| O5 | C7 | C8 | C13 | 80.6° | 94.5° |
| C7 | C8 | C9 | C13 | 177.1° | 179.8° |
| C7 | C8 | C9 | F1 | 4.4° | 0.1° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C13 | C12 | 178.8° | 179.7° |
| C7 | C8 | C13 | F2 | 4.7° | 0.0° |
| C8 | C9 | F1 | C10 | 175.5° | 179.9° |
| C8 | C9 | C10 | C11 | 1.9° | 0.0° |
| C9 | C8 | C13 | C12 | 1.7° | 0.5° |
| C9 | C8 | C13 | F2 | 172.5° | 179.8° |
| C8 | C9 | C10 | H5 | 178.1° | 180.0° |
| F1 | C9 | C10 | C11 | 177.1° | 180.0° |
| F1 | C9 | C8 | C13 | 178.5° | 179.7° |
| F1 | C9 | C10 | H5 | 2.9° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | C8 | C13 | 3.1° | 0.2° |
| C9 | C10 | C11 | H6 | 179.1° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.3° | 0.3° |
| C10 | C11 | C12 | H7 | 177.8° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 179.7° |
| C11 | C12 | C13 | F2 | 175.0° | 179.7° |
| C11 | C12 | C13 | C8 | 0.9° | 0.6° |
| C12 | C11 | C10 | H5 | 179.1° | 179.9° |
| C12 | C13 | F2 | C8 | 174.4° | 179.7° |
| C13 | C12 | C11 | H6 | 177.8° | 179.7° |
| F2 | C13 | C12 | H7 | 5.1° | 0.0° |
| C6 | C1 | O1 | H1 | 5.0° | 90.3° |
| C6 | C1 | C2 | H2 | 177.7° | 179.8° |
| C1 | C6 | O2 | H4 | 162.4° | 90.0° |
| C8 | C13 | C12 | H7 | 179.1° | 179.7° |
| H5 | C10 | C11 | H6 | 0.9° | 0.1° |
| H6 | C11 | C12 | H7 | 2.2° | 0.0° |
