A1IAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.37Å | |
| 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 |
| C12 | C13 | sing | 1.47Å | 1.52Å | |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| O3 | C13 | doub | 1.22Å | 1.25Å | |
| C4 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C13 | O2 | sing | 1.35Å | 1.26Å | |
| 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 | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.37Å | |
| 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 | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 118.2° | 120.1° |
| N1 | C1 | C12 | 123.8° | 120.1° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.2° |
| C2 | C1 | C12 | 118.0° | 119.9° |
| C1 | C2 | H3 | 119.5° | 119.9° |
| C2 | C3 | C4 | 121.9° | 120.3° |
| C3 | C2 | H3 | 119.5° | 119.9° |
| C2 | C3 | H4 | 119.1° | 119.9° |
| C1 | C12 | C13 | 123.6° | 120.2° |
| C1 | C12 | C11 | 119.2° | 119.7° |
| C3 | C4 | C11 | 117.5° | 120.1° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C4 | C3 | H4 | 119.0° | 119.9° |
| C13 | C12 | C11 | 117.2° | 120.2° |
| C12 | C13 | O3 | 119.1° | 120.0° |
| C12 | C13 | O2 | 118.3° | 120.0° |
| C12 | C11 | C4 | 122.4° | 119.8° |
| C12 | C11 | H10 | 118.8° | 120.1° |
| O3 | C13 | O2 | 122.6° | 120.0° |
| C11 | C4 | C5 | 121.8° | 120.0° |
| C4 | C11 | H10 | 118.8° | 120.1° |
| C4 | C5 | C6 | 121.7° | 120.1° |
| C4 | C5 | C10 | 119.7° | 120.1° |
| C13 | O2 | H11 | 109.5° | 117.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | C10 | 118.5° | 119.8° |
| C5 | C6 | H5 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.2° |
| C7 | C6 | H5 | 119.6° | 120.0° |
| C6 | C7 | H6 | 119.6° | 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 | 119.6° | 119.9° |
| C7 | C8 | H7 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C10 | C9 | O1 | 119.8° | 120.0° |
| C9 | C10 | H9 | 119.9° | 120.1° |
| C8 | C9 | O1 | 120.0° | 120.0° |
| C9 | C8 | H7 | 120.3° | 119.9° |
| C9 | O1 | H8 | 109.5° | 114.0° |
| H2 | N1 | H1 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C12 | 179.8° | 179.5° |
| N1 | C1 | C2 | C3 | 179.6° | 179.8° |
| N1 | C1 | C12 | C13 | 0.1° | 0.0° |
| N1 | C1 | C12 | C11 | 179.9° | 180.0° |
| C1 | N1 | H2 | H1 | 120.0° | 179.7° |
| N1 | C1 | C2 | H3 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.4° |
| C2 | C1 | C12 | C13 | 179.7° | 179.5° |
| C2 | C1 | C12 | C11 | 0.3° | 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 | 0.5° | 0.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C11 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 177.8° | 179.8° |
| C1 | C12 | C13 | C11 | 180.0° | 179.9° |
| C1 | C12 | C13 | O3 | 15.2° | 5.9° |
| C1 | C12 | C11 | C4 | 0.1° | 0.0° |
| C1 | C12 | C13 | O2 | 165.7° | 174.1° |
| C12 | C1 | N1 | H2 | 0.2° | 5.6° |
| C12 | C1 | N1 | H1 | 119.8° | 174.1° |
| C1 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C1 | C2 | H3 | 179.5° | 179.5° |
| C3 | C4 | C11 | C12 | 0.1° | 0.3° |
| C3 | C4 | C11 | C5 | 177.6° | 179.7° |
| C3 | C4 | C5 | C6 | 33.0° | 180.0° |
| C3 | C4 | C5 | C10 | 143.0° | 0.3° |
| C3 | C4 | C11 | H10 | 179.9° | 179.8° |
| C4 | C3 | C2 | H3 | 179.5° | 179.8° |
| C12 | C13 | O3 | O2 | 179.1° | 180.0° |
| C13 | C12 | C11 | C4 | 179.9° | 180.0° |
| C13 | C12 | C11 | H10 | 0.0° | 0.1° |
| C12 | C13 | O2 | H11 | 179.1° | 180.0° |
| C11 | C12 | C13 | O3 | 164.8° | 174.1° |
| C12 | C11 | C4 | H10 | 180.0° | 179.9° |
| C12 | C11 | C4 | C5 | 177.5° | 180.0° |
| C11 | C12 | C13 | O2 | 14.3° | 5.9° |
| O3 | C13 | O2 | H11 | 0.0° | 0.0° |
| C11 | C4 | C5 | C6 | 149.5° | 0.3° |
| C11 | C4 | C5 | C10 | 34.6° | 180.0° |
| C11 | C4 | C3 | H4 | 179.8° | 179.5° |
| C4 | C5 | C6 | C10 | 176.0° | 179.7° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C4 | C5 | C10 | C9 | 178.5° | 179.8° |
| C4 | C5 | C6 | H5 | 1.6° | 0.1° |
| C4 | C5 | C10 | H9 | 1.6° | 0.0° |
| C5 | C4 | C11 | H10 | 2.5° | 0.1° |
| C5 | C4 | C3 | H4 | 2.2° | 0.2° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C6 | C5 | C10 | C9 | 2.4° | 0.6° |
| C5 | C6 | C7 | H6 | 178.8° | 180.0° |
| C6 | C5 | C10 | H9 | 177.6° | 179.7° |
| C7 | C6 | C5 | C10 | 2.4° | 0.3° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| C5 | C10 | C9 | H9 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 1.1° | 0.5° |
| C5 | C10 | C9 | O1 | 178.0° | 179.6° |
| C10 | C5 | C6 | H5 | 177.6° | 179.8° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | O1 | 179.4° | 179.9° |
| C8 | C7 | C6 | H5 | 178.9° | 180.0° |
| C10 | C9 | C8 | O1 | 179.1° | 179.8° |
| C10 | C9 | C8 | H7 | 179.7° | 179.8° |
| C10 | C9 | O1 | H8 | 180.0° | 89.8° |
| C9 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 179.0° | 179.7° |
| C8 | C9 | O1 | H8 | 0.9° | 90.0° |
| O1 | C9 | C8 | H7 | 0.6° | 0.0° |
| O1 | C9 | C10 | H9 | 1.9° | 0.1° |
| H5 | C6 | C7 | H6 | 1.1° | 0.1° |
| H6 | C7 | C8 | H7 | 0.2° | 0.1° |
| H3 | C2 | C3 | H4 | 0.5° | 0.2° |
