A1IAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| O2 | C13 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C13 | O1 | sing | 1.35Å | 1.25Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | F1 | sing | 1.35Å | 1.36Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 118.7° | 120.1° |
| N1 | C1 | C12 | 123.1° | 120.1° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.4° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.2° |
| C2 | C1 | C12 | 118.2° | 119.9° |
| C1 | C2 | H3 | 119.7° | 119.9° |
| C2 | C3 | C4 | 121.8° | 120.3° |
| C3 | C2 | H3 | 119.7° | 119.9° |
| C2 | C3 | H4 | 119.1° | 119.9° |
| C1 | C12 | C13 | 122.4° | 120.1° |
| C1 | C12 | C11 | 119.4° | 119.7° |
| C3 | C4 | C11 | 117.6° | 120.1° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C4 | C3 | H4 | 119.1° | 119.8° |
| O2 | C13 | C12 | 118.4° | 120.0° |
| O2 | C13 | O1 | 124.0° | 120.0° |
| C13 | C12 | C11 | 118.2° | 120.1° |
| C12 | C13 | O1 | 117.5° | 120.0° |
| C12 | C11 | C4 | 122.4° | 119.8° |
| C12 | C11 | H9 | 118.8° | 120.2° |
| C11 | C4 | C5 | 121.2° | 119.9° |
| C4 | C11 | H9 | 118.8° | 120.1° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C4 | C5 | C10 | 120.7° | 120.1° |
| C13 | O1 | H10 | 109.5° | 117.0° |
| C5 | C6 | C7 | 121.2° | 119.9° |
| C6 | C5 | C10 | 117.8° | 119.8° |
| C5 | C6 | H5 | 119.4° | 120.0° |
| C6 | C7 | C8 | 118.4° | 120.1° |
| C7 | C6 | H5 | 119.4° | 120.1° |
| C6 | C7 | H6 | 120.8° | 120.0° |
| C5 | C10 | C9 | 121.4° | 119.9° |
| C5 | C10 | H8 | 119.3° | 120.0° |
| C7 | C8 | C9 | 122.8° | 120.2° |
| C7 | C8 | F1 | 118.7° | 119.9° |
| C8 | C7 | H6 | 120.8° | 120.0° |
| C10 | C9 | C8 | 118.3° | 120.1° |
| C9 | C10 | H8 | 119.3° | 120.1° |
| C10 | C9 | H7 | 120.8° | 119.9° |
| C9 | C8 | F1 | 118.5° | 119.9° |
| C8 | C9 | H7 | 120.9° | 119.9° |
| H2 | N1 | H1 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C12 | 179.2° | 179.5° |
| N1 | C1 | C2 | C3 | 179.8° | 179.7° |
| N1 | C1 | C12 | C13 | 1.4° | 0.1° |
| N1 | C1 | C12 | C11 | 179.7° | 180.0° |
| C1 | N1 | H2 | H1 | 120.0° | 179.8° |
| N1 | C1 | C2 | H3 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C1 | C12 | C13 | 179.4° | 179.5° |
| C2 | C1 | C12 | C11 | 1.1° | 0.5° |
| C2 | C1 | N1 | H2 | 180.0° | 174.9° |
| C2 | C1 | N1 | H1 | 60.0° | 5.3° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C3 | C2 | C1 | C12 | 0.6° | 0.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C11 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 178.1° | 179.8° |
| C1 | C12 | C13 | O2 | 11.9° | 5.9° |
| C1 | C12 | C13 | C11 | 178.3° | 179.9° |
| C1 | C12 | C11 | C4 | 1.6° | 0.0° |
| C1 | C12 | C13 | O1 | 169.4° | 174.0° |
| C12 | C1 | N1 | H2 | 0.9° | 5.6° |
| C12 | C1 | N1 | H1 | 119.2° | 174.2° |
| C1 | C12 | C11 | H9 | 178.4° | 180.0° |
| C12 | C1 | C2 | H3 | 179.4° | 179.4° |
| C3 | C4 | C11 | C12 | 1.5° | 0.3° |
| C3 | C4 | C11 | C5 | 177.1° | 179.8° |
| C3 | C4 | C5 | C6 | 29.6° | 180.0° |
| C3 | C4 | C5 | C10 | 147.9° | 0.2° |
| C3 | C4 | C11 | H9 | 178.5° | 179.8° |
| C4 | C3 | C2 | H3 | 179.4° | 179.7° |
| O2 | C13 | C12 | O1 | 178.7° | 180.0° |
| O2 | C13 | C12 | C11 | 166.4° | 174.1° |
| O2 | C13 | O1 | H10 | 0.0° | 0.0° |
| C13 | C12 | C11 | C4 | 179.9° | 180.0° |
| C13 | C12 | C11 | H9 | 0.1° | 0.1° |
| C12 | C13 | O1 | H10 | 178.6° | 180.0° |
| C12 | C11 | C4 | H9 | 180.0° | 179.9° |
| C12 | C11 | C4 | C5 | 178.6° | 180.0° |
| C11 | C12 | C13 | O1 | 12.3° | 5.9° |
| C11 | C4 | C5 | C6 | 153.4° | 0.2° |
| C11 | C4 | C5 | C10 | 29.2° | 180.0° |
| C11 | C4 | C3 | H4 | 179.1° | 179.4° |
| C4 | C5 | C6 | C10 | 177.5° | 179.8° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C4 | C5 | C10 | C9 | 178.8° | 179.7° |
| C4 | C5 | C6 | H5 | 1.0° | 0.0° |
| C4 | C5 | C10 | H8 | 1.1° | 0.0° |
| C5 | C4 | C11 | H9 | 1.4° | 0.0° |
| C5 | C4 | C3 | H4 | 2.0° | 0.3° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C10 | C9 | 1.3° | 0.5° |
| C5 | C6 | C7 | H6 | 179.2° | 180.0° |
| C6 | C5 | C10 | H8 | 178.7° | 179.8° |
| C7 | C6 | C5 | C10 | 1.5° | 0.2° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | F1 | 179.6° | 180.0° |
| C5 | C10 | C9 | H8 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.4° | 0.6° |
| C10 | C5 | C6 | H5 | 178.5° | 179.7° |
| C5 | C10 | C9 | H7 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C7 | C8 | C9 | F1 | 179.4° | 180.0° |
| C8 | C7 | C6 | H5 | 179.2° | 180.0° |
| C7 | C8 | C9 | H7 | 179.6° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | F1 | 179.8° | 179.7° |
| C9 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H8 | 179.6° | 179.7° |
| F1 | C8 | C7 | H6 | 0.4° | 0.0° |
| F1 | C8 | C9 | H7 | 0.2° | 0.0° |
| H5 | C6 | C7 | H6 | 0.8° | 0.0° |
| H8 | C10 | C9 | H7 | 0.5° | 0.0° |
| H3 | C2 | C3 | H4 | 0.5° | 0.3° |
