A1IAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| N1 | C1 | sing | 1.39Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| O4 | C13 | doub | 1.22Å | 1.24Å | |
| 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 | 1.48Å | |
| C13 | O3 | sing | 1.35Å | 1.25Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.36Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 121.6° | 119.9° |
| O1 | C2 | C3 | 118.3° | 120.0° |
| C2 | O1 | H3 | 109.5° | 113.9° |
| N1 | C1 | C2 | 117.5° | 120.1° |
| N1 | C1 | C12 | 121.9° | 120.1° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.1° |
| C2 | C1 | C12 | 120.6° | 119.8° |
| C2 | C3 | C4 | 120.6° | 120.2° |
| C2 | C3 | H4 | 119.7° | 119.9° |
| C1 | C12 | C13 | 123.5° | 120.1° |
| C1 | C12 | C11 | 117.4° | 119.7° |
| C3 | C4 | C11 | 119.0° | 120.2° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | H4 | 119.8° | 119.9° |
| O4 | C13 | C12 | 118.4° | 120.0° |
| O4 | C13 | O3 | 123.8° | 120.0° |
| C13 | C12 | C11 | 119.1° | 120.1° |
| C12 | C13 | O3 | 117.8° | 120.0° |
| C12 | C11 | C4 | 122.4° | 119.9° |
| C12 | C11 | H10 | 118.8° | 120.1° |
| C11 | C4 | C5 | 121.2° | 120.0° |
| C4 | C11 | H10 | 118.8° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C4 | C5 | C10 | 119.6° | 120.1° |
| C13 | O3 | H11 | 109.5° | 116.9° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C6 | C5 | C10 | 118.5° | 119.8° |
| C5 | C6 | H5 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.2° |
| C7 | C6 | H5 | 119.7° | 120.0° |
| C6 | C7 | H6 | 119.8° | 119.9° |
| C5 | C10 | C9 | 120.3° | 119.8° |
| C5 | C10 | H9 | 119.8° | 120.1° |
| C7 | C8 | C9 | 119.4° | 120.2° |
| C8 | C7 | H6 | 119.8° | 119.9° |
| C7 | C8 | H7 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C10 | C9 | O2 | 118.7° | 120.0° |
| C9 | C10 | H9 | 119.8° | 120.1° |
| C8 | C9 | O2 | 120.7° | 120.0° |
| C9 | C8 | H7 | 120.3° | 119.9° |
| C9 | O2 | H8 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | N1 | 0.5° | 0.2° |
| O1 | C2 | C1 | C3 | 179.6° | 180.0° |
| O1 | C2 | C1 | C12 | 180.0° | 180.0° |
| O1 | C2 | C3 | C4 | 179.2° | 180.0° |
| O1 | C2 | C3 | H4 | 0.8° | 0.0° |
| N1 | C1 | C2 | C12 | 179.5° | 179.8° |
| N1 | C1 | C2 | C3 | 179.9° | 179.8° |
| N1 | C1 | C12 | C13 | 0.5° | 0.3° |
| N1 | C1 | C12 | C11 | 179.4° | 179.7° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C12 | C13 | 178.9° | 180.0° |
| C2 | C1 | C12 | C11 | 0.1° | 0.0° |
| C1 | C2 | C3 | H4 | 179.6° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 174.0° |
| C2 | C1 | N1 | H2 | 60.0° | 6.0° |
| C1 | C2 | O1 | H3 | 180.0° | 90.0° |
| C3 | C2 | C1 | C12 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C11 | 1.7° | 0.0° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | C2 | O1 | H3 | 0.4° | 90.0° |
| C1 | C12 | C13 | O4 | 11.1° | 6.0° |
| C1 | C12 | C13 | C11 | 178.8° | 180.0° |
| C1 | C12 | C11 | C4 | 1.4° | 0.0° |
| C1 | C12 | C13 | O3 | 169.5° | 174.1° |
| C1 | C12 | C11 | H10 | 178.6° | 180.0° |
| C12 | C1 | N1 | H1 | 0.5° | 5.7° |
| C12 | C1 | N1 | H2 | 119.5° | 174.3° |
| C3 | C4 | C11 | C12 | 2.2° | 0.0° |
| C3 | C4 | C11 | C5 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 31.3° | 180.0° |
| C3 | C4 | C5 | C10 | 143.3° | 0.1° |
| C3 | C4 | C11 | H10 | 177.8° | 179.9° |
| O4 | C13 | C12 | O3 | 179.3° | 179.9° |
| O4 | C13 | C12 | C11 | 170.0° | 174.0° |
| O4 | C13 | O3 | H11 | 0.0° | 0.0° |
| C13 | C12 | C11 | C4 | 179.7° | 180.0° |
| C13 | C12 | C11 | H10 | 0.3° | 0.0° |
| C12 | C13 | O3 | H11 | 179.3° | 180.0° |
| C12 | C11 | C4 | H10 | 180.0° | 179.9° |
| C12 | C11 | C4 | C5 | 178.6° | 179.9° |
| C11 | C12 | C13 | O3 | 9.3° | 5.9° |
| C11 | C4 | C5 | C6 | 147.9° | 0.1° |
| C11 | C4 | C5 | C10 | 37.4° | 180.0° |
| C11 | C4 | C3 | H4 | 178.3° | 180.0° |
| C4 | C5 | C6 | C10 | 174.7° | 179.9° |
| C4 | C5 | C6 | C7 | 178.4° | 179.9° |
| C4 | C5 | C10 | C9 | 178.6° | 180.0° |
| C4 | C5 | C10 | H9 | 1.4° | 0.2° |
| C5 | C4 | C11 | H10 | 1.4° | 0.0° |
| C5 | C4 | C3 | H4 | 0.9° | 0.1° |
| C4 | C5 | C6 | H5 | 1.6° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.8° | 0.0° |
| C6 | C5 | C10 | C9 | 3.7° | 0.0° |
| C6 | C5 | C10 | H9 | 176.3° | 179.8° |
| C5 | C6 | C7 | H6 | 178.2° | 179.9° |
| C7 | C6 | C5 | C10 | 3.6° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C10 | C9 | H9 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 1.9° | 0.0° |
| C5 | C10 | C9 | O2 | 178.7° | 179.7° |
| C10 | C5 | C6 | H5 | 176.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | O2 | 179.4° | 179.7° |
| C8 | C7 | C6 | H5 | 178.2° | 180.0° |
| C10 | C9 | C8 | O2 | 179.4° | 179.7° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | O2 | H8 | 180.0° | 90.0° |
| C8 | C9 | C10 | H9 | 178.1° | 179.8° |
| C9 | C8 | C7 | H6 | 179.9° | 179.9° |
| C8 | C9 | O2 | H8 | 0.6° | 90.3° |
| O2 | C9 | C10 | H9 | 1.4° | 0.1° |
| O2 | C9 | C8 | H7 | 0.6° | 0.3° |
| H5 | C6 | C7 | H6 | 1.8° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.1° |
