A1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | sing | 1.43Å | 1.41Å | |
| O1 | C10 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| C11 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C5 | sing | 1.38Å | 1.33Å | |
| C5 | N1 | doub | 1.32Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C7 | trip | 1.14Å | 1.15Å | |
| C7 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C2 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.49Å | |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | C10 | 109.2° | 113.8° |
| O1 | C9 | C8 | 110.6° | 109.2° |
| O1 | C9 | H7 | 109.2° | 109.5° |
| O1 | C9 | H8 | 109.2° | 109.5° |
| O1 | C10 | C11 | 112.5° | 109.3° |
| O1 | C10 | H10 | 108.7° | 109.5° |
| O1 | C10 | H9 | 108.7° | 109.5° |
| C9 | C8 | N3 | 110.4° | 109.3° |
| C8 | C9 | H7 | 109.2° | 109.5° |
| C8 | C9 | H8 | 109.2° | 109.5° |
| C9 | C8 | H5 | 109.2° | 109.5° |
| C9 | C8 | H6 | 109.2° | 109.5° |
| C10 | C11 | N3 | 110.8° | 109.3° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C11 | C10 | H9 | 108.7° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C8 | N3 | C11 | 112.9° | 110.7° |
| C8 | N3 | C5 | 114.5° | 111.0° |
| N3 | C8 | H5 | 109.2° | 109.5° |
| N3 | C8 | H6 | 109.3° | 109.5° |
| C11 | N3 | C5 | 113.0° | 111.0° |
| N3 | C11 | H11 | 109.1° | 109.5° |
| N3 | C11 | H12 | 109.1° | 109.5° |
| N3 | C5 | N1 | 117.9° | 119.8° |
| N3 | C5 | C6 | 125.3° | 119.8° |
| N1 | C5 | C6 | 116.6° | 120.3° |
| C5 | N1 | C4 | 122.0° | 121.8° |
| C5 | C6 | C7 | 124.7° | 120.6° |
| C5 | C6 | C2 | 119.6° | 118.8° |
| N1 | C4 | C12 | 115.8° | 119.4° |
| N1 | C4 | C3 | 123.4° | 121.2° |
| N2 | C7 | C6 | 175.9° | 180.0° |
| C7 | C6 | C2 | 115.5° | 120.6° |
| C6 | C2 | C3 | 119.6° | 118.4° |
| C6 | C2 | C1 | 120.2° | 120.8° |
| C12 | C4 | C3 | 120.9° | 119.4° |
| C4 | C12 | H14 | 109.5° | 109.5° |
| C4 | C12 | H13 | 109.4° | 109.5° |
| C4 | C12 | H15 | 109.5° | 109.5° |
| C4 | C3 | C2 | 118.7° | 119.5° |
| C4 | C3 | H4 | 120.7° | 120.2° |
| C3 | C2 | C1 | 120.2° | 120.8° |
| C2 | C3 | H4 | 120.7° | 120.3° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H14 | C12 | H13 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C8 | H7 | 120.2° | 120.0° |
| O1 | C9 | C8 | H8 | 120.2° | 120.0° |
| C9 | O1 | C10 | C11 | 61.3° | 58.6° |
| O1 | C9 | C8 | N3 | 58.8° | 56.9° |
| O1 | C9 | H7 | H8 | 119.5° | 120.1° |
| O1 | C9 | C8 | H5 | 61.3° | 176.8° |
| O1 | C9 | C8 | H6 | 179.0° | 63.1° |
| C9 | O1 | C10 | H10 | 59.1° | 61.3° |
| C9 | O1 | C10 | H9 | 178.2° | 178.6° |
| C10 | O1 | C9 | C8 | 64.5° | 58.7° |
| O1 | C10 | C11 | H10 | 120.4° | 119.9° |
| O1 | C10 | C11 | H9 | 120.5° | 120.0° |
| O1 | C10 | C11 | N3 | 51.6° | 56.8° |
| C10 | O1 | C9 | H7 | 175.3° | 61.3° |
| C10 | O1 | C9 | H8 | 55.7° | 178.6° |
| O1 | C10 | H10 | H9 | 118.6° | 120.1° |
| O1 | C10 | C11 | H11 | 171.8° | 63.1° |
| O1 | C10 | C11 | H12 | 68.6° | 176.8° |
| C9 | C8 | N3 | H5 | 120.1° | 119.9° |
| C9 | C8 | N3 | H6 | 120.1° | 119.9° |
| C9 | C8 | N3 | C11 | 49.4° | 58.6° |
| C9 | C8 | N3 | C5 | 179.4° | 177.6° |
| C8 | C9 | H7 | H8 | 119.4° | 120.1° |
| C9 | C8 | H5 | H6 | 119.6° | 120.1° |
| C10 | C11 | N3 | C8 | 45.7° | 58.6° |
| C10 | C11 | N3 | H11 | 120.2° | 119.9° |
| C10 | C11 | N3 | H12 | 120.2° | 120.0° |
| C10 | C11 | N3 | C5 | 177.7° | 177.6° |
| C11 | C10 | H10 | H9 | 118.6° | 120.1° |
| C10 | C11 | H11 | H12 | 119.4° | 120.1° |
| C8 | N3 | C11 | C5 | 132.0° | 123.8° |
| C8 | N3 | C5 | N1 | 119.2° | 61.8° |
| C8 | N3 | C5 | C6 | 55.2° | 118.2° |
| N3 | C8 | C9 | H7 | 179.0° | 63.1° |
| N3 | C8 | C9 | H8 | 61.4° | 176.8° |
| N3 | C8 | H5 | H6 | 119.6° | 120.1° |
| C8 | N3 | C11 | H11 | 165.9° | 61.3° |
| C8 | N3 | C11 | H12 | 74.4° | 178.6° |
| C11 | N3 | C5 | N1 | 12.0° | 61.8° |
| C11 | N3 | C5 | C6 | 173.6° | 118.1° |
| C11 | N3 | C8 | H5 | 70.8° | 178.5° |
| C11 | N3 | C8 | H6 | 169.5° | 61.3° |
| N3 | C11 | C10 | H10 | 68.8° | 63.1° |
| N3 | C11 | C10 | H9 | 172.1° | 176.8° |
| N3 | C11 | H11 | H12 | 119.4° | 120.1° |
| N3 | C5 | N1 | C6 | 174.9° | 180.0° |
| N3 | C5 | N1 | C4 | 172.9° | 180.0° |
| N3 | C5 | C6 | C7 | 15.1° | 0.0° |
| N3 | C5 | C6 | C2 | 170.5° | 179.7° |
| C5 | N3 | C8 | H5 | 60.4° | 57.6° |
| C5 | N3 | C8 | H6 | 59.3° | 62.5° |
| C5 | N3 | C11 | H11 | 62.1° | 62.5° |
| C5 | N3 | C11 | H12 | 57.5° | 57.6° |
| N1 | C5 | C6 | C7 | 170.4° | 180.0° |
| N1 | C5 | C6 | C2 | 4.0° | 0.3° |
| C5 | N1 | C4 | C12 | 179.5° | 180.0° |
| C5 | N1 | C4 | C3 | 0.6° | 0.2° |
| C6 | C5 | N1 | C4 | 2.0° | 0.0° |
| C5 | C6 | C7 | N2 | 171.5° | 86.9° |
| C5 | C6 | C7 | C2 | 174.6° | 179.7° |
| C5 | C6 | C2 | C3 | 3.4° | 0.3° |
| C5 | C6 | C2 | C1 | 174.2° | 179.7° |
| N1 | C4 | C12 | C3 | 179.0° | 179.8° |
| N1 | C4 | C3 | C2 | 1.2° | 0.2° |
| N1 | C4 | C3 | H4 | 178.8° | 179.8° |
| N1 | C4 | C12 | H14 | 0.0° | 90.2° |
| N1 | C4 | C12 | H13 | 120.0° | 29.8° |
| N1 | C4 | C12 | H15 | 120.0° | 149.7° |
| N2 | C7 | C6 | C2 | 3.1° | 92.9° |
| C7 | C6 | C2 | C3 | 171.5° | 180.0° |
| C7 | C6 | C2 | C1 | 10.9° | 0.0° |
| C6 | C2 | C3 | C4 | 0.9° | 0.0° |
| C6 | C2 | C3 | C1 | 177.6° | 179.9° |
| C6 | C2 | C1 | H3 | 91.2° | 90.0° |
| C6 | C2 | C1 | H2 | 148.8° | 150.1° |
| C6 | C2 | C1 | H1 | 28.8° | 30.0° |
| C6 | C2 | C3 | H4 | 179.2° | 180.0° |
| C12 | C4 | C3 | C2 | 179.8° | 180.0° |
| C12 | C4 | C3 | H4 | 0.2° | 0.0° |
| C4 | C12 | H14 | H13 | 120.0° | 120.0° |
| C4 | C12 | H14 | H15 | 120.0° | 120.0° |
| C4 | C12 | H13 | H15 | 120.0° | 120.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 176.8° | 180.0° |
| C3 | C4 | C12 | H14 | 179.0° | 90.0° |
| C3 | C4 | C12 | H13 | 59.0° | 150.0° |
| C3 | C4 | C12 | H15 | 61.0° | 30.0° |
| C3 | C2 | C1 | H3 | 91.2° | 90.0° |
| C3 | C2 | C1 | H2 | 28.8° | 30.0° |
| C3 | C2 | C1 | H1 | 148.8° | 150.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 3.2° | 0.0° |
| H7 | C9 | C8 | H5 | 58.8° | 56.9° |
| H7 | C9 | C8 | H6 | 60.9° | 176.9° |
| H8 | C9 | C8 | H5 | 178.5° | 63.2° |
| H8 | C9 | C8 | H6 | 58.8° | 56.9° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 51.3° | 177.0° |
| H10 | C10 | C11 | H12 | 171.0° | 56.9° |
| H9 | C10 | C11 | H11 | 67.8° | 56.9° |
| H9 | C10 | C11 | H12 | 51.9° | 63.2° |
| H14 | C12 | H13 | H15 | 120.0° | 120.0° |
