SAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C19 | sing | 1.47Å | 1.51Å | |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | C6 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | C19 | doub | 1.22Å | 1.27Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | O4 | sing | 1.35Å | 1.28Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.8° | 119.5° |
| C6 | C1 | C19 | 124.7° | 120.2° |
| C1 | C6 | O2 | 121.3° | 120.1° |
| C1 | C6 | C5 | 121.3° | 119.7° |
| C2 | C1 | C19 | 116.5° | 120.3° |
| C1 | C2 | O1 | 117.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 119.8° |
| C1 | C19 | O3 | 118.0° | 120.0° |
| C1 | C19 | O4 | 119.7° | 120.0° |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C2 | C3 | 122.0° | 120.1° |
| C2 | C3 | C4 | 121.8° | 120.2° |
| C2 | C3 | H3 | 119.1° | 119.9° |
| C7 | O2 | C6 | 117.5° | 117.0° |
| O2 | C7 | C8 | 107.6° | 109.5° |
| O2 | C7 | H7 | 110.1° | 109.4° |
| O2 | C7 | H7A | 110.1° | 109.4° |
| O2 | C6 | C5 | 117.3° | 120.1° |
| C4 | C3 | H3 | 119.1° | 119.9° |
| C3 | C4 | C5 | 118.3° | 120.5° |
| C3 | C4 | H4 | 120.8° | 119.7° |
| O3 | C19 | O4 | 122.1° | 120.0° |
| C5 | C4 | H4 | 120.9° | 119.7° |
| C4 | C5 | C6 | 119.6° | 120.2° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C19 | O4 | HO4 | 109.5° | 117.0° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C8 | C7 | H7 | 110.1° | 109.5° |
| C8 | C7 | H7A | 110.1° | 109.5° |
| C7 | C8 | C9 | 110.9° | 109.4° |
| C7 | C8 | H8 | 109.0° | 109.4° |
| C7 | C8 | H8A | 109.0° | 109.5° |
| H7 | C7 | H7A | 108.9° | 109.5° |
| C9 | C8 | H8 | 109.0° | 109.5° |
| C9 | C8 | H8A | 109.0° | 109.5° |
| C8 | C9 | C10 | 109.1° | 109.5° |
| C8 | C9 | H9 | 109.6° | 109.5° |
| C8 | C9 | H9A | 109.6° | 109.5° |
| H8 | C8 | H8A | 110.0° | 109.5° |
| C10 | C9 | H9 | 109.6° | 109.4° |
| C10 | C9 | H9A | 109.6° | 109.5° |
| C9 | C10 | C11 | 107.8° | 109.5° |
| C9 | C10 | H10 | 110.0° | 109.4° |
| C9 | C10 | H10A | 110.0° | 109.5° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| C11 | C10 | H10 | 110.0° | 109.5° |
| C11 | C10 | H10A | 110.1° | 109.5° |
| C10 | C11 | C12 | 107.6° | 109.5° |
| C10 | C11 | H11 | 110.1° | 109.4° |
| C10 | C11 | H11A | 110.1° | 109.5° |
| H10 | C10 | H10A | 108.9° | 109.4° |
| C12 | C11 | H11 | 110.1° | 109.5° |
| C12 | C11 | H11A | 110.1° | 109.5° |
| C11 | C12 | C13 | 113.0° | 109.5° |
| C11 | C12 | H12 | 108.3° | 109.4° |
| C11 | C12 | H12A | 108.3° | 109.5° |
| H11 | C11 | H11A | 108.8° | 109.4° |
| C13 | C12 | H12 | 108.3° | 109.5° |
| C13 | C12 | H12A | 108.3° | 109.5° |
| C12 | C13 | C14 | 111.4° | 109.4° |
| C12 | C13 | H13 | 108.9° | 109.4° |
| C12 | C13 | H13A | 108.8° | 109.5° |
| H12 | C12 | H12A | 110.6° | 109.5° |
| C14 | C13 | H13 | 108.8° | 109.5° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | C15 | 119.3° | 109.4° |
| C13 | C14 | H14 | 106.3° | 109.5° |
| C13 | C14 | H14A | 106.3° | 109.5° |
| H13 | C13 | H13A | 110.1° | 109.5° |
| C15 | C14 | H14 | 106.3° | 109.5° |
| C15 | C14 | H14A | 106.3° | 109.5° |
| C14 | C15 | C16 | 110.3° | 109.5° |
| C14 | C15 | H15 | 109.2° | 109.5° |
| C14 | C15 | H15A | 109.2° | 109.5° |
| H14 | C14 | H14A | 112.4° | 109.5° |
| C16 | C15 | H15 | 109.2° | 109.5° |
| C16 | C15 | H15A | 109.2° | 109.4° |
| C15 | C16 | C17 | 118.2° | 109.5° |
| C15 | C16 | H16 | 106.7° | 109.5° |
| C15 | C16 | H16A | 106.7° | 109.5° |
| H15 | C15 | H15A | 109.7° | 109.5° |
| C17 | C16 | H16 | 106.7° | 109.4° |
| C17 | C16 | H16A | 106.7° | 109.4° |
| C16 | C17 | C18 | 107.1° | 109.5° |
| C16 | C17 | H17 | 110.3° | 109.5° |
| C16 | C17 | H17A | 110.3° | 109.5° |
| H16 | C16 | H16A | 112.1° | 109.4° |
| C18 | C17 | H17 | 110.3° | 109.5° |
| C18 | C17 | H17A | 110.3° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| H17 | C17 | H17A | 108.7° | 109.4° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C19 | 177.8° | 179.8° |
| C6 | C1 | C2 | O1 | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 1.2° | 0.2° |
| C1 | C6 | O2 | C7 | 173.5° | 179.5° |
| C1 | C6 | O2 | C5 | 178.6° | 179.5° |
| C6 | C1 | C19 | O3 | 17.0° | 90.3° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C6 | C1 | C19 | O4 | 167.3° | 89.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C1 | C2 | O1 | C3 | 179.1° | 179.9° |
| C1 | C2 | O1 | HO1 | 180.0° | 89.9° |
| C2 | C1 | C6 | O2 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C19 | O3 | 160.7° | 89.9° |
| C2 | C1 | C19 | O4 | 15.0° | 90.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.5° |
| C19 | C1 | C2 | O1 | 1.8° | 0.1° |
| C19 | C1 | C2 | C3 | 179.0° | 180.0° |
| C19 | C1 | C6 | O2 | 2.8° | 0.2° |
| C1 | C19 | O3 | O4 | 175.6° | 179.9° |
| C1 | C19 | O4 | HO4 | 175.5° | 180.0° |
| C19 | C1 | C6 | C5 | 178.6° | 179.7° |
| O1 | C2 | C3 | C4 | 179.7° | 179.9° |
| O1 | C2 | C3 | H3 | 0.3° | 0.1° |
| HO1 | O1 | C2 | C3 | 0.8° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C7 | O2 | C6 | C5 | 5.1° | 0.0° |
| O2 | C7 | C8 | H7 | 120.0° | 119.9° |
| O2 | C7 | C8 | H7A | 120.0° | 120.0° |
| O2 | C7 | H7 | H7A | 120.8° | 119.9° |
| O2 | C7 | C8 | C9 | 178.4° | 180.0° |
| O2 | C7 | C8 | H8 | 58.5° | 60.1° |
| O2 | C7 | C8 | H8A | 61.6° | 60.0° |
| O2 | C6 | C5 | C4 | 178.7° | 180.0° |
| O2 | C6 | C5 | H5 | 1.3° | 0.3° |
| C6 | O2 | C7 | C8 | 163.7° | 180.0° |
| C6 | O2 | C7 | H7 | 76.3° | 60.0° |
| C6 | O2 | C7 | H7A | 43.7° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| O3 | C19 | O4 | HO4 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| H4 | C4 | C5 | C6 | 179.5° | 179.8° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| C8 | C7 | H7 | H7A | 120.7° | 120.1° |
| C7 | C8 | C9 | H8 | 120.0° | 119.9° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 119.4° | 120.0° |
| C7 | C8 | C9 | C10 | 159.7° | 180.0° |
| C7 | C8 | C9 | H9 | 39.7° | 60.0° |
| C7 | C8 | C9 | H9A | 80.3° | 60.0° |
| H7 | C7 | C8 | C9 | 61.6° | 60.0° |
| H7 | C7 | C8 | H8 | 178.4° | 180.0° |
| H7 | C7 | C8 | H8A | 58.4° | 60.0° |
| H7A | C7 | C8 | C9 | 58.5° | 60.0° |
| H7A | C7 | C8 | H8 | 61.5° | 59.9° |
| H7A | C7 | C8 | H8A | 178.4° | 179.9° |
| C9 | C8 | H8 | H8A | 119.4° | 120.1° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 120.2° | 120.1° |
| C8 | C9 | C10 | C11 | 177.3° | 180.0° |
| C8 | C9 | C10 | H10 | 62.7° | 60.0° |
| C8 | C9 | C10 | H10A | 57.3° | 59.9° |
| H8 | C8 | C9 | C10 | 80.3° | 60.1° |
| H8 | C8 | C9 | H9 | 159.7° | 180.0° |
| H8 | C8 | C9 | H9A | 39.7° | 59.9° |
| H8A | C8 | C9 | C10 | 39.7° | 60.0° |
| H8A | C8 | C9 | H9 | 80.3° | 60.0° |
| H8A | C8 | C9 | H9A | 159.7° | 180.0° |
| C10 | C9 | H9 | H9A | 120.2° | 120.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 159.5° | 180.0° |
| C9 | C10 | C11 | H11 | 80.5° | 60.0° |
| C9 | C10 | C11 | H11A | 39.5° | 59.9° |
| H9 | C9 | C10 | C11 | 57.3° | 60.0° |
| H9 | C9 | C10 | H10 | 177.3° | 180.0° |
| H9 | C9 | C10 | H10A | 62.7° | 60.1° |
| H9A | C9 | C10 | C11 | 62.7° | 60.0° |
| H9A | C9 | C10 | H10 | 57.3° | 60.0° |
| H9A | C9 | C10 | H10A | 177.3° | 180.0° |
| C11 | C10 | H10 | H10A | 120.7° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 120.8° | 119.9° |
| C10 | C11 | C12 | C13 | 166.3° | 180.0° |
| C10 | C11 | C12 | H12 | 73.7° | 60.0° |
| C10 | C11 | C12 | H12A | 46.3° | 60.0° |
| H10 | C10 | C11 | C12 | 39.5° | 60.0° |
| H10 | C10 | C11 | H11 | 159.5° | 180.0° |
| H10 | C10 | C11 | H11A | 80.5° | 60.1° |
| H10A | C10 | C11 | C12 | 80.5° | 60.0° |
| H10A | C10 | C11 | H11 | 39.5° | 60.1° |
| H10A | C10 | C11 | H11A | 159.5° | 179.9° |
| C12 | C11 | H11 | H11A | 120.8° | 120.1° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 118.6° | 120.0° |
| C11 | C12 | C13 | C14 | 49.0° | 180.0° |
| C11 | C12 | C13 | H13 | 168.9° | 60.0° |
| C11 | C12 | C13 | H13A | 71.1° | 60.0° |
| H11 | C11 | C12 | C13 | 46.4° | 60.0° |
| H11 | C11 | C12 | H12 | 166.4° | 180.0° |
| H11 | C11 | C12 | H12A | 73.6° | 60.0° |
| H11A | C11 | C12 | C13 | 73.7° | 60.0° |
| H11A | C11 | C12 | H12 | 46.3° | 60.0° |
| H11A | C11 | C12 | H12A | 166.3° | 180.0° |
| C13 | C12 | H12 | H12A | 118.6° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 119.9° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 119.2° | 120.0° |
| C12 | C13 | C14 | C15 | 94.8° | 180.0° |
| C12 | C13 | C14 | H14 | 145.2° | 60.0° |
| C12 | C13 | C14 | H14A | 25.2° | 60.0° |
| H12 | C12 | C13 | C14 | 71.1° | 60.0° |
| H12 | C12 | C13 | H13 | 48.9° | 180.0° |
| H12 | C12 | C13 | H13A | 168.9° | 60.0° |
| H12A | C12 | C13 | C14 | 169.0° | 60.0° |
| H12A | C12 | C13 | H13 | 71.1° | 60.0° |
| H12A | C12 | C13 | H13A | 48.9° | 179.9° |
| C14 | C13 | H13 | H13A | 119.2° | 120.1° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 115.9° | 120.0° |
| C13 | C14 | C15 | C16 | 86.0° | 180.0° |
| C13 | C14 | C15 | H15 | 153.9° | 60.0° |
| C13 | C14 | C15 | H15A | 33.9° | 60.0° |
| H13 | C13 | C14 | C15 | 25.2° | 60.0° |
| H13 | C13 | C14 | H14 | 94.8° | 179.9° |
| H13 | C13 | C14 | H14A | 145.2° | 59.9° |
| H13A | C13 | C14 | C15 | 145.2° | 60.0° |
| H13A | C13 | C14 | H14 | 25.2° | 60.0° |
| H13A | C13 | C14 | H14A | 94.8° | 180.0° |
| C15 | C14 | H14 | H14A | 115.9° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.1° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.7° | 120.0° |
| C14 | C15 | C16 | C17 | 115.4° | 180.0° |
| C14 | C15 | C16 | H16 | 124.7° | 60.0° |
| C14 | C15 | C16 | H16A | 4.7° | 60.0° |
| H14 | C14 | C15 | C16 | 33.9° | 60.0° |
| H14 | C14 | C15 | H15 | 86.1° | 180.0° |
| H14 | C14 | C15 | H15A | 153.9° | 60.0° |
| H14A | C14 | C15 | C16 | 153.9° | 60.1° |
| H14A | C14 | C15 | H15 | 33.9° | 60.0° |
| H14A | C14 | C15 | H15A | 86.1° | 180.0° |
| C16 | C15 | H15 | H15A | 119.7° | 119.9° |
| C15 | C16 | C17 | H16 | 120.0° | 120.1° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 116.4° | 120.0° |
| C15 | C16 | C17 | C18 | 172.8° | NaN° |
| C15 | C16 | C17 | H17 | 52.8° | 59.9° |
| C15 | C16 | C17 | H17A | 67.2° | 60.0° |
| H15 | C15 | C16 | C17 | 4.6° | 59.9° |
| H15 | C15 | C16 | H16 | 115.3° | 179.9° |
| H15 | C15 | C16 | H16A | 124.7° | 60.0° |
| H15A | C15 | C16 | C17 | 124.6° | 60.0° |
| H15A | C15 | C16 | H16 | 4.6° | 60.0° |
| H15A | C15 | C16 | H16A | 115.4° | 180.0° |
| C17 | C16 | H16 | H16A | 116.4° | 119.9° |
| C16 | C17 | C18 | H17 | 120.0° | 120.1° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 121.0° | 120.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18A | 60.0° | 60.0° |
| C16 | C17 | C18 | H18B | 60.0° | 60.0° |
| H16 | C16 | C17 | C18 | 67.2° | 59.9° |
| H16 | C16 | C17 | H17 | 172.8° | 180.0° |
| H16 | C16 | C17 | H17A | 52.8° | 60.1° |
| H16A | C16 | C17 | C18 | 52.8° | 60.0° |
| H16A | C16 | C17 | H17 | 67.2° | 60.1° |
| H16A | C16 | C17 | H17A | 172.8° | 180.0° |
| C18 | C17 | H17 | H17A | 121.0° | 119.9° |
| C17 | C18 | H18 | H18A | 120.0° | 120.1° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 60.1° | 59.9° |
| H17 | C17 | C18 | H18A | 180.0° | 179.9° |
| H17 | C17 | C18 | H18B | 60.0° | 60.0° |
| H17A | C17 | C18 | H18 | 60.0° | 60.0° |
| H17A | C17 | C18 | H18A | 60.0° | 60.0° |
| H17A | C17 | C18 | H18B | 180.0° | 180.0° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
