AIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C15 | doub | 1.21Å | 1.13Å | |
| O14 | C4 | sing | 1.35Å | 1.39Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C5 | sing | 1.41Å | 1.51Å | |
| C4 | C5 | doub | 1.41Å | 1.47Å | |
| C4 | C3 | sing | 1.40Å | 1.49Å | |
| C5 | C6 | sing | 1.43Å | 1.54Å | |
| C3 | C2 | doub | 1.34Å | 1.54Å | |
| C6 | O18 | doub | 1.22Å | 1.16Å | |
| C6 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | O9 | sing | 1.35Å | 1.51Å | |
| C1 | C25 | sing | 1.53Å | 1.51Å | |
| C1 | C7 | sing | 1.51Å | 1.37Å | |
| O9 | C8 | sing | 1.37Å | 1.46Å | |
| C7 | C8 | doub | 1.39Å | 1.48Å | Aromatic |
| C7 | C10 | sing | 1.38Å | 1.55Å | Aromatic |
| O19 | C10 | sing | 1.36Å | 1.40Å | |
| C8 | C13 | sing | 1.41Å | 1.55Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.53Å | Aromatic |
| O24 | C22 | doub | 1.21Å | 1.19Å | |
| C13 | C22 | sing | 1.46Å | 1.53Å | |
| C13 | C12 | doub | 1.41Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C11 | C20 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C12 | O21 | sing | 1.36Å | 1.40Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| O14 | H18 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C15 | C16 | 122.6° | 120.0° |
| O17 | C15 | C5 | 121.0° | 120.1° |
| O14 | C4 | C5 | 118.2° | 118.7° |
| O14 | C4 | C3 | 118.9° | 118.8° |
| C4 | O14 | H18 | 109.5° | 117.0° |
| C16 | C15 | C5 | 116.2° | 120.0° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.4° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C5 | C4 | 117.1° | 119.8° |
| C15 | C5 | C6 | 121.6° | 119.6° |
| C5 | C4 | C3 | 119.8° | 122.5° |
| C4 | C5 | C6 | 120.5° | 120.6° |
| C4 | C3 | C2 | 119.2° | 121.3° |
| C4 | C3 | H5 | 120.4° | 119.4° |
| C5 | C6 | O18 | 121.4° | 121.5° |
| C5 | C6 | C1 | 120.5° | 116.3° |
| C3 | C2 | C1 | 119.5° | 119.0° |
| C3 | C2 | O9 | 120.8° | 138.7° |
| C2 | C3 | H5 | 120.4° | 119.3° |
| O18 | C6 | C1 | 117.9° | 122.2° |
| C6 | C1 | C2 | 116.3° | 116.9° |
| C6 | C1 | C25 | 102.0° | 109.7° |
| C6 | C1 | C7 | 122.1° | 110.2° |
| C1 | C2 | O9 | 102.5° | 102.0° |
| C2 | C1 | C25 | 98.5° | 109.9° |
| C2 | C1 | C7 | 113.3° | 100.1° |
| C2 | O9 | C8 | 107.6° | 107.8° |
| C25 | C1 | C7 | 98.3° | 109.7° |
| C1 | C25 | H15 | 109.5° | 109.5° |
| C1 | C25 | H16 | 109.5° | 109.4° |
| C1 | C25 | H17 | 109.5° | 109.5° |
| C1 | C7 | C8 | 106.4° | 104.4° |
| C1 | C7 | C10 | 133.1° | 134.6° |
| O9 | C8 | C7 | 110.0° | 109.9° |
| O9 | C8 | C13 | 129.8° | 131.2° |
| C8 | C7 | C10 | 120.4° | 121.0° |
| C7 | C8 | C13 | 120.2° | 118.9° |
| C7 | C10 | O19 | 119.9° | 119.9° |
| C7 | C10 | C11 | 120.1° | 120.3° |
| O19 | C10 | C11 | 119.9° | 119.8° |
| C10 | O19 | H19 | 109.5° | 113.9° |
| C8 | C13 | C22 | 119.9° | 120.1° |
| C8 | C13 | C12 | 120.2° | 119.8° |
| C10 | C11 | C12 | 119.5° | 119.9° |
| C10 | C11 | C20 | 120.3° | 120.0° |
| O24 | C22 | C13 | 120.0° | 120.0° |
| O24 | C22 | C23 | 120.0° | 120.0° |
| C22 | C13 | C12 | 119.8° | 120.1° |
| C13 | C22 | C23 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C13 | C12 | O21 | 120.2° | 120.0° |
| C12 | C11 | C20 | 120.2° | 120.0° |
| C11 | C12 | O21 | 120.3° | 119.9° |
| C11 | C20 | H1 | 109.5° | 109.4° |
| C11 | C20 | H2 | 109.5° | 109.5° |
| C11 | C20 | H3 | 109.5° | 109.5° |
| C22 | C23 | H12 | 109.5° | 109.5° |
| C22 | C23 | H13 | 109.5° | 109.5° |
| C22 | C23 | H14 | 109.5° | 109.4° |
| C12 | O21 | H20 | 109.5° | 113.9° |
| H1 | C20 | H2 | 109.4° | 109.5° |
| H1 | C20 | H3 | 109.5° | 109.4° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C15 | C16 | C5 | 175.6° | 180.0° |
| O17 | C15 | C5 | C4 | 9.1° | 6.6° |
| O17 | C15 | C5 | C6 | 160.8° | 173.8° |
| O17 | C15 | C16 | H9 | 0.0° | 95.3° |
| O17 | C15 | C16 | H10 | 120.0° | 24.7° |
| O17 | C15 | C16 | H11 | 120.0° | 144.7° |
| O14 | C4 | C5 | C15 | 14.9° | 10.1° |
| O14 | C4 | C5 | C3 | 160.0° | 179.6° |
| O14 | C4 | C5 | C6 | 155.2° | 169.5° |
| O14 | C4 | C3 | C2 | 140.8° | 172.3° |
| O14 | C4 | C3 | H5 | 39.2° | 7.7° |
| C16 | C15 | C5 | C4 | 175.2° | 173.4° |
| C16 | C15 | C5 | C6 | 14.9° | 6.3° |
| C15 | C16 | H9 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H11 | 120.0° | 120.0° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| C15 | C5 | C4 | C6 | 170.0° | 179.7° |
| C15 | C5 | C4 | C3 | 174.9° | 169.5° |
| C15 | C5 | C6 | O18 | 19.7° | 2.9° |
| C15 | C5 | C6 | C1 | 166.1° | 177.4° |
| C5 | C15 | C16 | H9 | 175.6° | 84.7° |
| C5 | C15 | C16 | H10 | 55.6° | 155.3° |
| C5 | C15 | C16 | H11 | 64.4° | 35.3° |
| C5 | C4 | C3 | C2 | 19.1° | 8.1° |
| C4 | C5 | C6 | O18 | 170.7° | 177.4° |
| C4 | C5 | C6 | C1 | 3.4° | 2.2° |
| C5 | C4 | C3 | H5 | 160.9° | 171.9° |
| C5 | C4 | O14 | H18 | 10.3° | 180.0° |
| C3 | C4 | C5 | C6 | 4.9° | 10.9° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 25.5° | 7.6° |
| C4 | C3 | C2 | O9 | 154.3° | 165.1° |
| C3 | C4 | O14 | H18 | 170.5° | 0.4° |
| C5 | C6 | O18 | C1 | 174.3° | 179.6° |
| C5 | C6 | C1 | C2 | 2.6° | 16.6° |
| C5 | C6 | C1 | C25 | 108.5° | 109.3° |
| C5 | C6 | C1 | C7 | 143.6° | 129.9° |
| C3 | C2 | C1 | C6 | 16.7° | 19.8° |
| C3 | C2 | C1 | O9 | 136.7° | 175.1° |
| C3 | C2 | C1 | C25 | 124.6° | 106.0° |
| C3 | C2 | C1 | C7 | 132.4° | 138.7° |
| C3 | C2 | O9 | C8 | 132.0° | 134.2° |
| O18 | C6 | C1 | C2 | 177.0° | 163.0° |
| O18 | C6 | C1 | C25 | 77.1° | 71.1° |
| O18 | C6 | C1 | C7 | 30.8° | 49.7° |
| C6 | C1 | C2 | C25 | 107.9° | 125.8° |
| C6 | C1 | C2 | C7 | 149.1° | 118.9° |
| C6 | C1 | C2 | O9 | 153.4° | 155.3° |
| C6 | C1 | C25 | C7 | 125.4° | 121.1° |
| C6 | C1 | C7 | C8 | 149.9° | 144.8° |
| C6 | C1 | C7 | C10 | 27.6° | 35.1° |
| C6 | C1 | C25 | H15 | 180.0° | 61.0° |
| C6 | C1 | C25 | H16 | 60.0° | 58.9° |
| C6 | C1 | C25 | H17 | 60.0° | 178.9° |
| C2 | C1 | C25 | C7 | 115.2° | 109.1° |
| C1 | C2 | O9 | C8 | 4.0° | 39.3° |
| C2 | C1 | C7 | C8 | 2.7° | 21.1° |
| C2 | C1 | C7 | C10 | 174.8° | 158.8° |
| C1 | C2 | C3 | H5 | 154.5° | 172.4° |
| C2 | C1 | C25 | H15 | 60.6° | 169.2° |
| C2 | C1 | C25 | H16 | 179.3° | 70.9° |
| C2 | C1 | C25 | H17 | 59.4° | 49.1° |
| O9 | C2 | C1 | C25 | 98.7° | 79.0° |
| O9 | C2 | C1 | C7 | 4.3° | 36.4° |
| C2 | O9 | C8 | C7 | 2.7° | 26.6° |
| C2 | O9 | C8 | C13 | 176.2° | 153.9° |
| O9 | C2 | C3 | H5 | 25.7° | 14.9° |
| C25 | C1 | C7 | C8 | 100.3° | 94.4° |
| C25 | C1 | C7 | C10 | 82.2° | 85.7° |
| C1 | C25 | H15 | H16 | 120.0° | 119.9° |
| C1 | C25 | H15 | H17 | 120.0° | 120.1° |
| C1 | C25 | H16 | H17 | 120.0° | 120.0° |
| C1 | C7 | C8 | O9 | 0.0° | 0.9° |
| C1 | C7 | C8 | C10 | 177.9° | 179.9° |
| C1 | C7 | C10 | O19 | 3.0° | 0.1° |
| C1 | C7 | C8 | C13 | 179.0° | 179.6° |
| C1 | C7 | C10 | C11 | 179.3° | 179.7° |
| C7 | C1 | C25 | H15 | 54.6° | 60.0° |
| C7 | C1 | C25 | H16 | 65.4° | 180.0° |
| C7 | C1 | C25 | H17 | 174.6° | 60.0° |
| O9 | C8 | C7 | C13 | 179.1° | 179.5° |
| O9 | C8 | C7 | C10 | 177.9° | 179.1° |
| O9 | C8 | C13 | C22 | 1.5° | 0.9° |
| O9 | C8 | C13 | C12 | 178.9° | 179.1° |
| C8 | C7 | C10 | O19 | 179.8° | 180.0° |
| C8 | C7 | C10 | C11 | 2.0° | 0.2° |
| C7 | C8 | C13 | C22 | 179.7° | 179.7° |
| C7 | C8 | C13 | C12 | 0.1° | 0.3° |
| C7 | C10 | O19 | C11 | 177.7° | 179.8° |
| C10 | C7 | C8 | C13 | 1.1° | 0.4° |
| C7 | C10 | C11 | C12 | 1.7° | 0.1° |
| C7 | C10 | C11 | C20 | 178.8° | 180.0° |
| C7 | C10 | O19 | H19 | 17.1° | 89.8° |
| O19 | C10 | C11 | C12 | 179.5° | 179.7° |
| O19 | C10 | C11 | C20 | 1.1° | 0.2° |
| C8 | C13 | C22 | O24 | 29.9° | 86.8° |
| C8 | C13 | C22 | C12 | 179.6° | 180.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.0° |
| C8 | C13 | C22 | C23 | 150.1° | 93.2° |
| C8 | C13 | C12 | O21 | 179.6° | 179.8° |
| C10 | C11 | C12 | C13 | 0.5° | 0.2° |
| C10 | C11 | C12 | C20 | 179.4° | 179.9° |
| C10 | C11 | C12 | O21 | 179.5° | 180.0° |
| C10 | C11 | C20 | H1 | 90.3° | 90.0° |
| C10 | C11 | C20 | H2 | 149.7° | 150.0° |
| C10 | C11 | C20 | H3 | 29.8° | 29.9° |
| C11 | C10 | O19 | H19 | 165.2° | 90.0° |
| O24 | C22 | C13 | C23 | 180.0° | 180.0° |
| O24 | C22 | C13 | C12 | 150.5° | 93.2° |
| O24 | C22 | C23 | H12 | 0.0° | 95.1° |
| O24 | C22 | C23 | H13 | 120.0° | 25.0° |
| O24 | C22 | C23 | H14 | 120.0° | 145.0° |
| C22 | C13 | C12 | C11 | 180.0° | 179.9° |
| C22 | C13 | C12 | O21 | 0.0° | 0.2° |
| C13 | C22 | C23 | H12 | 180.0° | 84.9° |
| C13 | C22 | C23 | H13 | 60.0° | 155.0° |
| C13 | C22 | C23 | H14 | 60.0° | 35.0° |
| C13 | C12 | C11 | O21 | 180.0° | 179.9° |
| C13 | C12 | C11 | C20 | 180.0° | 179.9° |
| C12 | C13 | C22 | C23 | 29.5° | 86.8° |
| C13 | C12 | O21 | H20 | 180.0° | 94.5° |
| C12 | C11 | C20 | H1 | 90.3° | 90.1° |
| C12 | C11 | C20 | H2 | 29.7° | 29.9° |
| C12 | C11 | C20 | H3 | 149.7° | 150.0° |
| C11 | C12 | O21 | H20 | 0.0° | 85.6° |
| C20 | C11 | C12 | O21 | 0.0° | 0.0° |
| C11 | C20 | H1 | H2 | 120.0° | 120.0° |
| C11 | C20 | H1 | H3 | 120.0° | 120.0° |
| C11 | C20 | H2 | H3 | 120.0° | 120.0° |
| C22 | C23 | H12 | H13 | 120.0° | 120.0° |
| C22 | C23 | H12 | H14 | 120.0° | 119.9° |
| C22 | C23 | H13 | H14 | 120.0° | 119.9° |
| H1 | C20 | H2 | H3 | 120.0° | 120.0° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.0° |
