A1AIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| N1 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.31Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.9° | 119.9° |
| C6 | C7 | C14 | 117.9° | 120.1° |
| C7 | C6 | H3 | 119.4° | 120.0° |
| C5 | C4 | C1 | 119.2° | 120.1° |
| C5 | C4 | C15 | 118.5° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| O1 | C1 | C4 | 120.5° | 120.0° |
| O1 | C1 | C2 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.2° |
| C10 | C9 | C8 | 121.0° | 119.9° |
| C10 | C9 | H5 | 119.5° | 120.1° |
| C9 | C10 | H6 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.3° |
| C10 | C11 | H4 | 120.1° | 119.9° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| C9 | C8 | C7 | 120.9° | 120.1° |
| C9 | C8 | C13 | 117.9° | 119.7° |
| C8 | C9 | H5 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H4 | 120.1° | 119.9° |
| C11 | C12 | H7 | 119.8° | 119.9° |
| C7 | C8 | C13 | 121.2° | 120.1° |
| C8 | C7 | C14 | 121.2° | 119.9° |
| C8 | C13 | C12 | 120.8° | 119.9° |
| C8 | C13 | H8 | 119.6° | 120.1° |
| C7 | C14 | C15 | 121.1° | 120.1° |
| C7 | C14 | H1 | 119.5° | 120.0° |
| C4 | C1 | C2 | 119.3° | 119.9° |
| C1 | C4 | C15 | 122.2° | 120.0° |
| C1 | C2 | C3 | 115.0° | 109.4° |
| C1 | C2 | H14 | 108.0° | 109.5° |
| C1 | C2 | H15 | 108.1° | 109.5° |
| C4 | C15 | C14 | 120.6° | 119.9° |
| C4 | C15 | H13 | 119.7° | 120.0° |
| C13 | C12 | H7 | 119.8° | 120.0° |
| C12 | C13 | H8 | 119.6° | 120.0° |
| C15 | C14 | H1 | 119.4° | 120.0° |
| C14 | C15 | H13 | 119.7° | 120.0° |
| C2 | C3 | N1 | 124.9° | 126.6° |
| C2 | C3 | N4 | 124.8° | 126.6° |
| C3 | C2 | H14 | 108.1° | 109.4° |
| C3 | C2 | H15 | 108.1° | 109.5° |
| C3 | N1 | N2 | 104.5° | 108.0° |
| N1 | C3 | N4 | 110.3° | 106.9° |
| N1 | N2 | N3 | 108.9° | 109.1° |
| N1 | N2 | H10 | 125.5° | 125.4° |
| C3 | N4 | N3 | 104.6° | 107.4° |
| N2 | N3 | N4 | 108.9° | 108.7° |
| N3 | N2 | H10 | 125.5° | 125.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.4° | 180.0° |
| C5 | C6 | C7 | C14 | 0.7° | 0.0° |
| C6 | C5 | C4 | C1 | 179.7° | 179.7° |
| C6 | C5 | C4 | C15 | 0.5° | 0.0° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C7 | C8 | C9 | 29.4° | 0.6° |
| C6 | C7 | C8 | C14 | 178.7° | 180.0° |
| C6 | C7 | C8 | C13 | 152.2° | 180.0° |
| C6 | C7 | C14 | C15 | 0.6° | 0.0° |
| C6 | C7 | C14 | H1 | 179.4° | 179.9° |
| C7 | C6 | C5 | H2 | 179.3° | 180.0° |
| C5 | C4 | C1 | O1 | 2.2° | 179.7° |
| C5 | C4 | C1 | C15 | 179.1° | 179.8° |
| C5 | C4 | C1 | C2 | 179.5° | 0.3° |
| C5 | C4 | C15 | C14 | 0.4° | 0.0° |
| C4 | C5 | C6 | H3 | 179.3° | 179.9° |
| C5 | C4 | C15 | H13 | 179.6° | 179.9° |
| O1 | C1 | C4 | C2 | 177.3° | 180.0° |
| O1 | C1 | C4 | C15 | 176.9° | 0.0° |
| O1 | C1 | C2 | C3 | 99.8° | 0.0° |
| O1 | C1 | C2 | H14 | 139.3° | 120.0° |
| O1 | C1 | C2 | H15 | 21.0° | 120.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C7 | 178.8° | 179.8° |
| C10 | C9 | C8 | C13 | 0.3° | 0.9° |
| C9 | C10 | C11 | H4 | 179.8° | 179.7° |
| C11 | C10 | C9 | C8 | 0.3° | 0.5° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 1.3° | 0.3° |
| C11 | C10 | C9 | H5 | 179.7° | 179.7° |
| C10 | C11 | C12 | H7 | 178.7° | 179.7° |
| C9 | C8 | C7 | C13 | 178.5° | 179.4° |
| C9 | C8 | C7 | C14 | 149.3° | 179.4° |
| C9 | C8 | C13 | C12 | 1.4° | 0.6° |
| C8 | C9 | C10 | H6 | 179.7° | 179.4° |
| C9 | C8 | C13 | H8 | 178.6° | 180.0° |
| C11 | C12 | C13 | C8 | 1.9° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H8 | 178.1° | 179.5° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C8 | C7 | C14 | C15 | 179.3° | 180.0° |
| C8 | C7 | C14 | H1 | 0.7° | 0.1° |
| C8 | C7 | C6 | H3 | 0.6° | 0.1° |
| C7 | C8 | C9 | H5 | 1.2° | 0.0° |
| C7 | C8 | C13 | H8 | 0.1° | 0.6° |
| C13 | C8 | C7 | C14 | 29.2° | 0.0° |
| C8 | C13 | C12 | H8 | 180.0° | 179.4° |
| C13 | C8 | C9 | H5 | 179.7° | 179.4° |
| C8 | C13 | C12 | H7 | 178.1° | 180.0° |
| C7 | C14 | C15 | C4 | 0.5° | 0.0° |
| C7 | C14 | C15 | H1 | 180.0° | 180.0° |
| C14 | C7 | C6 | H3 | 179.3° | 179.9° |
| C7 | C14 | C15 | H13 | 179.5° | 179.9° |
| C1 | C4 | C15 | C14 | 179.5° | 179.7° |
| C4 | C1 | C2 | C3 | 82.9° | 180.0° |
| C1 | C4 | C5 | H2 | 0.4° | 0.2° |
| C1 | C4 | C15 | H13 | 0.5° | 0.3° |
| C4 | C1 | C2 | H14 | 38.0° | 60.0° |
| C4 | C1 | C2 | H15 | 156.3° | 60.0° |
| C2 | C1 | C4 | C15 | 0.4° | 180.0° |
| C1 | C2 | C3 | H14 | 120.8° | 120.0° |
| C1 | C2 | C3 | H15 | 120.8° | 120.0° |
| C1 | C2 | C3 | N1 | 26.1° | 90.0° |
| C1 | C2 | C3 | N4 | 156.4° | 90.0° |
| C1 | C2 | H14 | H15 | 117.5° | 120.1° |
| C4 | C15 | C14 | H13 | 180.0° | 180.0° |
| C4 | C15 | C14 | H1 | 179.5° | 179.9° |
| C15 | C4 | C5 | H2 | 179.5° | 180.0° |
| C13 | C12 | C11 | H4 | 178.7° | 180.0° |
| C2 | C3 | N1 | N4 | 177.9° | 180.0° |
| C2 | C3 | N1 | N2 | 160.9° | 180.0° |
| C2 | C3 | N4 | N3 | 161.5° | 180.0° |
| C3 | C2 | H14 | H15 | 117.5° | 120.0° |
| C3 | N1 | N2 | N3 | 10.8° | 0.0° |
| N1 | C3 | N4 | N3 | 16.3° | 0.0° |
| C3 | N1 | N2 | H10 | 169.2° | 180.0° |
| N1 | C3 | C2 | H14 | 146.9° | 150.0° |
| N1 | C3 | C2 | H15 | 94.8° | 30.0° |
| N2 | N1 | C3 | N4 | 16.9° | 0.0° |
| N1 | N2 | N3 | H10 | 180.0° | 179.9° |
| N1 | N2 | N3 | N4 | 1.0° | 0.0° |
| C3 | N4 | N3 | N2 | 9.2° | 0.0° |
| N4 | C3 | C2 | H14 | 35.6° | 30.0° |
| N4 | C3 | C2 | H15 | 82.8° | 149.9° |
| N4 | N3 | N2 | H10 | 179.0° | 180.0° |
| H1 | C14 | C15 | H13 | 0.4° | 0.1° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H4 | C11 | C10 | H6 | 0.2° | 0.3° |
| H4 | C11 | C12 | H7 | 1.3° | 0.0° |
| H5 | C9 | C10 | H6 | 0.3° | 0.3° |
| H7 | C12 | C13 | H8 | 1.9° | 0.6° |
