MAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | O25 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| C3 | O24 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C12 | sing | 1.55Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C9 | O10 | sing | 1.46Å | 1.45Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| O10 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.52Å | 1.50Å | |
| C11 | O13 | doub | 1.21Å | 1.21Å | |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.34Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.35Å | Aromatic |
| C18 | O23 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
| C19 | O21 | sing | 1.36Å | 1.37Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| O21 | C22 | sing | 1.43Å | 1.41Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.1° | 120.0° |
| C2 | C1 | H1 | 119.0° | 120.0° |
| C1 | C2 | C3 | 118.5° | 119.9° |
| C1 | C2 | O25 | 121.0° | 120.1° |
| C6 | C1 | H1 | 118.9° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.1° |
| C1 | C6 | C7 | 120.8° | 119.9° |
| C3 | C2 | O25 | 118.2° | 120.0° |
| C2 | C3 | C4 | 119.4° | 119.8° |
| C2 | C3 | O24 | 120.9° | 120.1° |
| C2 | O25 | C26 | 122.1° | 106.8° |
| C4 | C3 | O24 | 112.5° | 120.0° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C3 | O24 | H24 | 120.9° | 106.8° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C6 | C7 | C8 | 113.2° | 109.5° |
| C6 | C7 | H7C1 | 110.8° | 109.4° |
| C6 | C7 | H7C2 | 110.8° | 109.5° |
| C8 | C7 | H7C1 | 110.8° | 109.5° |
| C8 | C7 | H7C2 | 110.9° | 109.5° |
| C7 | C8 | C9 | 124.9° | 110.7° |
| C7 | C8 | C12 | 112.5° | 110.7° |
| C7 | C8 | H8 | 105.3° | 110.6° |
| H7C1 | C7 | H7C2 | 99.5° | 109.5° |
| C9 | C8 | C12 | 101.9° | 103.2° |
| C9 | C8 | H8 | 105.4° | 110.7° |
| C8 | C9 | O10 | 105.5° | 105.1° |
| C8 | C9 | H9C1 | 113.7° | 110.4° |
| C8 | C9 | H9C2 | 113.7° | 110.3° |
| C12 | C8 | H8 | 105.3° | 110.7° |
| C8 | C12 | C11 | 103.7° | 104.4° |
| C8 | C12 | C14 | 104.8° | 110.7° |
| C8 | C12 | H12 | 103.1° | 110.4° |
| O10 | C9 | H9C1 | 113.7° | 110.3° |
| O10 | C9 | H9C2 | 113.7° | 110.3° |
| C9 | O10 | C11 | 110.4° | 108.4° |
| H9C1 | C9 | H9C2 | 96.8° | 110.3° |
| O10 | C11 | C12 | 110.1° | 108.1° |
| O10 | C11 | O13 | 122.4° | 126.0° |
| C12 | C11 | O13 | 126.2° | 125.9° |
| C11 | C12 | C14 | 135.2° | 110.4° |
| C11 | C12 | H12 | 103.2° | 110.4° |
| C14 | C12 | H12 | 103.1° | 110.4° |
| C12 | C14 | C15 | 114.8° | 109.5° |
| C12 | C14 | H141 | 110.3° | 109.5° |
| C12 | C14 | H142 | 110.3° | 109.5° |
| C15 | C14 | H141 | 110.2° | 109.4° |
| C15 | C14 | H142 | 110.3° | 109.5° |
| C14 | C15 | C16 | 120.9° | 119.9° |
| C14 | C15 | C20 | 120.4° | 119.9° |
| H141 | C14 | H142 | 100.0° | 109.5° |
| C16 | C15 | C20 | 118.7° | 120.1° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C15 | C20 | C19 | 122.2° | 120.0° |
| C15 | C20 | H20 | 118.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C16 | C17 | C18 | 121.3° | 120.0° |
| C16 | C17 | H17 | 119.4° | 120.0° |
| C18 | C17 | H17 | 119.4° | 120.0° |
| C17 | C18 | C19 | 119.7° | 119.8° |
| C17 | C18 | O23 | 117.9° | 120.0° |
| C19 | C18 | O23 | 120.0° | 120.1° |
| C18 | C19 | C20 | 118.3° | 119.9° |
| C18 | C19 | O21 | 117.8° | 120.0° |
| C18 | O23 | H23 | 117.9° | 106.8° |
| C20 | C19 | O21 | 119.9° | 120.1° |
| C19 | C20 | H20 | 118.9° | 120.0° |
| C19 | O21 | C22 | 120.8° | 106.8° |
| O21 | C22 | H221 | 120.8° | 109.5° |
| O21 | C22 | H222 | 108.2° | 109.5° |
| O21 | C22 | H223 | 108.2° | 109.5° |
| H221 | C22 | H222 | 108.2° | 109.5° |
| H221 | C22 | H223 | 108.2° | 109.5° |
| H222 | C22 | H223 | 101.7° | 109.4° |
| O25 | C26 | H261 | 122.1° | 109.5° |
| O25 | C26 | H262 | 107.7° | 109.5° |
| O25 | C26 | H263 | 107.7° | 109.5° |
| H261 | C26 | H262 | 107.7° | 109.5° |
| H261 | C26 | H263 | 107.7° | 109.5° |
| H262 | C26 | H263 | 102.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | O25 | 162.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.9° | 0.5° |
| C1 | C2 | C3 | O24 | 147.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | C7 | 176.0° | 180.0° |
| C1 | C2 | O25 | C26 | 65.0° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | O25 | 162.2° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | C7 | 176.6° | 180.0° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| C1 | C6 | C7 | C8 | 102.7° | 90.0° |
| C1 | C6 | C7 | H7C1 | 132.0° | 150.0° |
| C1 | C6 | C7 | H7C2 | 22.6° | 30.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.8° |
| H1 | C1 | C2 | O25 | 17.8° | 0.0° |
| H1 | C1 | C6 | C5 | 179.4° | 180.0° |
| H1 | C1 | C6 | C7 | 4.0° | 0.1° |
| C2 | C3 | C4 | O24 | 150.8° | 179.5° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C2 | C3 | C4 | H4 | 179.1° | 179.7° |
| C2 | C3 | O24 | H24 | 180.0° | 90.5° |
| C3 | C2 | O25 | C26 | 97.5° | 179.8° |
| O25 | C2 | C3 | C4 | 162.0° | 179.7° |
| O25 | C2 | C3 | O24 | 49.7° | 0.2° |
| C2 | O25 | C26 | H261 | 180.0° | 60.0° |
| C2 | O25 | C26 | H262 | 54.7° | 179.9° |
| C2 | O25 | C26 | H263 | 54.7° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C3 | O24 | H24 | 29.8° | 90.1° |
| O24 | C3 | C4 | C5 | 149.9° | 180.0° |
| O24 | C3 | C4 | H4 | 30.1° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 175.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 73.8° | 89.9° |
| C5 | C6 | C7 | H7C1 | 51.4° | 30.0° |
| C5 | C6 | C7 | H7C2 | 160.9° | 150.0° |
| H5 | C5 | C6 | C7 | 4.1° | 0.1° |
| C6 | C7 | C8 | H7C1 | 125.2° | 120.0° |
| C6 | C7 | C8 | H7C2 | 125.3° | 120.0° |
| C6 | C7 | H7C1 | H7C2 | 116.7° | 120.0° |
| C6 | C7 | C8 | C9 | 69.6° | 68.8° |
| C6 | C7 | C8 | C12 | 54.5° | 177.4° |
| C6 | C7 | C8 | H8 | 168.6° | 54.3° |
| C8 | C7 | H7C1 | H7C2 | 116.7° | 120.0° |
| C7 | C8 | C9 | C12 | 128.5° | 118.5° |
| C7 | C8 | C9 | H8 | 121.7° | 123.0° |
| C7 | C8 | C12 | H8 | 114.2° | 123.0° |
| C7 | C8 | C9 | O10 | 100.4° | 136.2° |
| C7 | C8 | C9 | H9C1 | 24.8° | 104.9° |
| C7 | C8 | C9 | H9C2 | 134.3° | 17.3° |
| C7 | C8 | C12 | C11 | 110.1° | 118.0° |
| C7 | C8 | C12 | C14 | 104.8° | 123.2° |
| C7 | C8 | C12 | H12 | 2.8° | 0.7° |
| H7C1 | C7 | C8 | C9 | 55.6° | 51.2° |
| H7C1 | C7 | C8 | C12 | 179.7° | 62.6° |
| H7C1 | C7 | C8 | H8 | 66.1° | 174.3° |
| H7C2 | C7 | C8 | C9 | 165.1° | 171.2° |
| H7C2 | C7 | C8 | C12 | 70.8° | 57.4° |
| H7C2 | C7 | C8 | H8 | 43.4° | 65.7° |
| C9 | C8 | C12 | H8 | 109.8° | 118.4° |
| C8 | C9 | O10 | H9C1 | 125.2° | 118.9° |
| C8 | C9 | O10 | H9C2 | 125.2° | 118.9° |
| C8 | C9 | H9C1 | H9C2 | 119.6° | 122.2° |
| C8 | C9 | O10 | C11 | 20.1° | 32.4° |
| C9 | C8 | C12 | C11 | 25.9° | 0.5° |
| C9 | C8 | C12 | C14 | 119.2° | 118.3° |
| C9 | C8 | C12 | H12 | 133.2° | 119.2° |
| C12 | C8 | C9 | O10 | 28.1° | 17.7° |
| C12 | C8 | C9 | H9C1 | 153.4° | 136.6° |
| C12 | C8 | C9 | H9C2 | 97.1° | 101.2° |
| C8 | C12 | C11 | O10 | 15.5° | 20.6° |
| C8 | C12 | C11 | C14 | 128.3° | 119.0° |
| C8 | C12 | C11 | H12 | 107.3° | 118.6° |
| C8 | C12 | C11 | O13 | 177.2° | 159.5° |
| C8 | C12 | C14 | H12 | 107.6° | 122.5° |
| C8 | C12 | C14 | C15 | 101.0° | 178.4° |
| C8 | C12 | C14 | H141 | 24.3° | 58.4° |
| C8 | C12 | C14 | H142 | 133.7° | 61.6° |
| H8 | C8 | C9 | O10 | 137.9° | 100.7° |
| H8 | C8 | C9 | H9C1 | 96.9° | 18.2° |
| H8 | C8 | C9 | H9C2 | 12.6° | 140.4° |
| H8 | C8 | C12 | C11 | 135.7° | 119.0° |
| H8 | C8 | C12 | C14 | 9.4° | 0.1° |
| H8 | C8 | C12 | H12 | 117.0° | 122.4° |
| O10 | C9 | H9C1 | H9C2 | 119.6° | 122.2° |
| C9 | O10 | C11 | C12 | 2.8° | 33.5° |
| C9 | O10 | C11 | O13 | 165.1° | 146.6° |
| H9C1 | C9 | O10 | C11 | 145.3° | 151.4° |
| H9C2 | C9 | O10 | C11 | 105.1° | 86.4° |
| O10 | C11 | C12 | O13 | 167.4° | 179.9° |
| O10 | C11 | C12 | C14 | 112.8° | 98.5° |
| O10 | C11 | C12 | H12 | 122.8° | 139.2° |
| C11 | C12 | C14 | H12 | 124.5° | 122.3° |
| C11 | C12 | C14 | C15 | 27.0° | 66.5° |
| C11 | C12 | C14 | H141 | 152.2° | 173.6° |
| C11 | C12 | C14 | H142 | 98.3° | 53.5° |
| O13 | C11 | C12 | C14 | 54.5° | 81.4° |
| O13 | C11 | C12 | H12 | 69.9° | 40.9° |
| C12 | C14 | C15 | H141 | 125.3° | 120.0° |
| C12 | C14 | C15 | H142 | 125.3° | 120.0° |
| C12 | C14 | H141 | H142 | 116.1° | 120.0° |
| C12 | C14 | C15 | C16 | 127.2° | 90.0° |
| C12 | C14 | C15 | C20 | 54.0° | 90.3° |
| H12 | C12 | C14 | C15 | 151.4° | 55.9° |
| H12 | C12 | C14 | H141 | 83.3° | 64.1° |
| H12 | C12 | C14 | H142 | 26.1° | 175.9° |
| C15 | C14 | H141 | H142 | 116.1° | 120.0° |
| C14 | C15 | C16 | C20 | 178.8° | 179.7° |
| C14 | C15 | C16 | C17 | 178.6° | 180.0° |
| C14 | C15 | C16 | H16 | 1.4° | 0.0° |
| C14 | C15 | C20 | C19 | 178.4° | 179.8° |
| C14 | C15 | C20 | H20 | 1.6° | 0.3° |
| H141 | C14 | C15 | C16 | 1.9° | 30.0° |
| H141 | C14 | C15 | C20 | 179.3° | 149.7° |
| H142 | C14 | C15 | C16 | 107.5° | 150.0° |
| H142 | C14 | C15 | C20 | 71.3° | 29.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | C15 | C20 | C19 | 0.4° | 0.5° |
| C16 | C15 | C20 | H20 | 179.6° | 180.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.3° |
| C20 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C20 | C19 | C18 | 0.4° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.5° |
| C15 | C20 | C19 | O21 | 156.7° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | O23 | 162.7° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | O23 | 162.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.2° |
| C17 | C18 | C19 | O21 | 157.4° | 180.0° |
| C17 | C18 | O23 | H23 | 180.0° | 90.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | O23 | 17.3° | 0.0° |
| C18 | C19 | C20 | O21 | 157.2° | 179.8° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| C18 | C19 | O21 | C22 | 101.8° | 180.0° |
| C19 | C18 | O23 | H23 | 17.3° | 90.0° |
| O23 | C18 | C19 | C20 | 162.2° | 179.8° |
| O23 | C18 | C19 | O21 | 40.2° | 0.1° |
| C20 | C19 | O21 | C22 | 100.9° | 0.2° |
| O21 | C19 | C20 | H20 | 23.2° | 0.2° |
| C19 | O21 | C22 | H221 | 180.0° | 59.9° |
| C19 | O21 | C22 | H222 | 54.7° | 60.1° |
| C19 | O21 | C22 | H223 | 54.8° | 180.0° |
| O21 | C22 | H221 | H222 | 125.3° | 120.0° |
| O21 | C22 | H221 | H223 | 125.2° | 120.0° |
| O21 | C22 | H222 | H223 | 113.8° | 120.0° |
| H221 | C22 | H222 | H223 | 113.8° | 120.0° |
| O25 | C26 | H261 | H262 | 125.3° | 120.0° |
| O25 | C26 | H261 | H263 | 125.3° | 120.0° |
| O25 | C26 | H262 | H263 | 113.3° | 120.0° |
| H261 | C26 | H262 | H263 | 113.3° | 120.0° |
