IEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| O3 | C3 | sing | 1.43Å | 1.37Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C1 | S1 | sing | 1.81Å | 1.76Å | |
| S1 | C31 | sing | 1.76Å | 1.71Å | |
| C41 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C41 | C51 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C51 | C61 | doub | 1.39Å | 1.38Å | Aromatic |
| CM | O7 | sing | 1.43Å | 1.43Å | |
| C21 | C01 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O7 | C12 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C61 | C01 | sing | 1.40Å | 1.35Å | Aromatic |
| C61 | C7 | sing | 1.48Å | 1.46Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.34Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C01 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C41 | H16 | sing | 1.08Å | 1.08Å | |
| C51 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| CM | H22 | sing | 1.09Å | 1.10Å | |
| CM | H23 | sing | 1.09Å | 1.10Å | |
| CM | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 109.3° | 109.5° |
| O4 | C4 | C3 | 109.6° | 109.5° |
| O4 | C4 | H4 | 110.1° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O6 | C6 | C5 | 113.1° | 109.5° |
| O6 | C6 | H61 | 108.6° | 109.5° |
| O6 | C6 | H62 | 108.5° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | C4 | 112.6° | 109.5° |
| C6 | C5 | O5 | 109.4° | 109.5° |
| C6 | C5 | H5 | 106.2° | 109.5° |
| C5 | C6 | H61 | 108.5° | 109.5° |
| C5 | C6 | H62 | 108.6° | 109.5° |
| C5 | C4 | C3 | 110.7° | 109.1° |
| C4 | C5 | O5 | 114.5° | 109.5° |
| C5 | C4 | H4 | 108.5° | 109.6° |
| C4 | C5 | H5 | 106.2° | 109.5° |
| C4 | C3 | O3 | 107.6° | 109.6° |
| C4 | C3 | C2 | 108.9° | 109.1° |
| C4 | C3 | H3 | 107.7° | 109.5° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| O3 | C3 | C2 | 114.6° | 109.5° |
| O3 | C3 | H3 | 109.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C5 | O5 | C1 | 112.1° | 114.1° |
| O5 | C5 | H5 | 107.5° | 109.4° |
| C3 | C2 | C1 | 115.2° | 109.1° |
| C3 | C2 | O2 | 108.2° | 109.5° |
| C3 | C2 | H2 | 107.0° | 109.6° |
| C2 | C3 | H3 | 107.9° | 109.6° |
| O5 | C1 | C2 | 111.9° | 109.4° |
| O5 | C1 | S1 | 109.1° | 109.5° |
| O5 | C1 | H1 | 107.0° | 109.5° |
| C1 | C2 | O2 | 110.9° | 109.5° |
| C2 | C1 | S1 | 118.1° | 109.5° |
| C2 | C1 | H1 | 106.2° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| O2 | C2 | H2 | 107.8° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C1 | S1 | C31 | 106.6° | 103.0° |
| S1 | C1 | H1 | 103.7° | 109.5° |
| S1 | C31 | C41 | 122.9° | 120.0° |
| S1 | C31 | C21 | 119.0° | 120.0° |
| C31 | C41 | C51 | 121.5° | 120.1° |
| C41 | C31 | C21 | 118.0° | 120.1° |
| C31 | C41 | H16 | 119.3° | 120.0° |
| C41 | C51 | C61 | 118.2° | 120.0° |
| C51 | C41 | H16 | 119.3° | 120.0° |
| C41 | C51 | H17 | 120.9° | 120.1° |
| C31 | C21 | C01 | 120.3° | 120.1° |
| C31 | C21 | H15 | 119.9° | 119.9° |
| C51 | C61 | C01 | 119.8° | 119.9° |
| C51 | C61 | C7 | 120.9° | 120.1° |
| C61 | C51 | H17 | 120.9° | 120.0° |
| CM | O7 | C12 | 115.1° | 117.0° |
| O7 | CM | H22 | 109.5° | 109.5° |
| O7 | CM | H23 | 109.5° | 109.4° |
| O7 | CM | H24 | 109.5° | 109.5° |
| C21 | C01 | C61 | 122.1° | 119.9° |
| C21 | C01 | H14 | 118.9° | 120.1° |
| C01 | C21 | H15 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.1° |
| C11 | C12 | O7 | 121.8° | 119.9° |
| C11 | C12 | C13 | 119.0° | 120.1° |
| C12 | C11 | H19 | 119.7° | 120.0° |
| C11 | C10 | C9 | 118.1° | 119.9° |
| C11 | C10 | H18 | 120.9° | 120.0° |
| C10 | C11 | H19 | 119.7° | 119.9° |
| O7 | C12 | C13 | 119.2° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C12 | C13 | H21 | 119.3° | 119.9° |
| C10 | C9 | C14 | 123.6° | 119.9° |
| C10 | C9 | C7 | 118.9° | 120.1° |
| C9 | C10 | H18 | 120.9° | 120.1° |
| C01 | C61 | C7 | 119.3° | 120.0° |
| C61 | C01 | H14 | 119.0° | 120.0° |
| C61 | C7 | C9 | 117.9° | 120.0° |
| C61 | C7 | C8 | 126.0° | 120.0° |
| C13 | C14 | C9 | 117.2° | 119.9° |
| C13 | C14 | H20 | 121.4° | 120.0° |
| C14 | C13 | H21 | 119.3° | 120.0° |
| C14 | C9 | C7 | 117.4° | 120.1° |
| C9 | C14 | H20 | 121.4° | 120.1° |
| C9 | C7 | C8 | 115.6° | 120.0° |
| C7 | C8 | H12 | 120.0° | 120.0° |
| C7 | C8 | H13 | 120.0° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H12 | C8 | H13 | 120.0° | 120.0° |
| H22 | CM | H23 | 109.5° | 109.5° |
| H22 | CM | H24 | 109.5° | 109.4° |
| H23 | CM | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | C6 | 56.5° | 57.7° |
| O4 | C4 | C5 | C3 | 120.8° | 119.9° |
| O4 | C4 | C5 | H4 | 120.0° | 120.2° |
| O4 | C4 | C3 | H4 | 120.3° | 120.2° |
| O4 | C4 | C3 | O3 | 50.7° | 57.0° |
| O4 | C4 | C5 | O5 | 69.3° | 62.3° |
| O4 | C4 | C3 | C2 | 74.1° | 62.9° |
| O4 | C4 | C3 | H3 | 169.1° | 177.2° |
| O4 | C4 | C5 | H5 | 172.3° | 177.8° |
| O6 | C6 | C5 | H61 | 120.5° | 120.0° |
| O6 | C6 | C5 | H62 | 120.5° | 120.0° |
| O6 | C6 | C5 | C4 | 172.5° | 175.0° |
| O6 | C6 | C5 | O5 | 58.9° | 65.0° |
| O6 | C6 | C5 | H5 | 56.7° | 54.9° |
| O6 | C6 | H61 | H62 | 118.3° | 120.0° |
| C6 | C5 | C4 | O5 | 125.8° | 120.0° |
| C6 | C5 | C4 | H5 | 115.8° | 120.0° |
| C6 | C5 | C4 | C3 | 177.3° | 177.6° |
| C6 | C5 | O5 | H5 | 114.8° | 120.0° |
| C6 | C5 | O5 | C1 | 176.7° | 178.8° |
| C6 | C5 | C4 | H4 | 63.5° | 62.5° |
| C5 | C6 | H61 | H62 | 118.4° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 119.1° | 120.0° |
| C5 | C4 | C3 | O3 | 171.3° | 176.9° |
| C4 | C5 | O5 | H5 | 117.7° | 120.0° |
| C5 | C4 | C3 | C2 | 46.5° | 57.0° |
| C4 | C5 | O5 | C1 | 55.8° | 61.2° |
| C5 | C4 | C3 | H3 | 70.3° | 62.9° |
| C4 | C5 | C6 | H61 | 66.9° | 55.0° |
| C4 | C5 | C6 | H62 | 52.0° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C4 | C3 | O3 | C2 | 121.3° | 119.6° |
| C4 | C3 | O3 | H3 | 117.0° | 120.2° |
| C3 | C4 | C5 | O5 | 51.6° | 57.6° |
| C4 | C3 | C2 | H3 | 116.6° | 119.9° |
| C4 | C3 | C2 | C1 | 50.2° | 57.0° |
| C4 | C3 | C2 | O2 | 175.0° | 176.9° |
| C4 | C3 | C2 | H2 | 69.1° | 62.9° |
| C3 | C4 | C5 | H5 | 66.9° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C3 | C4 | O4 | HO4 | 58.6° | 60.3° |
| O3 | C3 | C2 | H3 | 122.8° | 120.2° |
| O3 | C3 | C2 | C1 | 170.7° | 176.9° |
| O3 | C3 | C2 | O2 | 64.5° | 63.2° |
| O3 | C3 | C2 | H2 | 51.4° | 57.0° |
| O3 | C3 | C4 | H4 | 69.6° | 63.2° |
| C5 | O5 | C1 | C2 | 55.8° | 61.2° |
| C5 | O5 | C1 | S1 | 171.7° | 178.9° |
| C5 | O5 | C1 | H1 | 60.1° | 58.9° |
| O5 | C5 | C4 | H4 | 170.7° | 177.5° |
| O5 | C5 | C6 | H61 | 61.6° | 175.0° |
| O5 | C5 | C6 | H62 | 179.5° | 55.0° |
| C3 | C2 | C1 | O5 | 55.2° | 57.6° |
| C3 | C2 | C1 | O2 | 123.4° | 119.9° |
| C3 | C2 | C1 | H2 | 119.1° | 120.0° |
| C3 | C2 | O2 | H2 | 115.4° | 120.2° |
| C3 | C2 | C1 | S1 | 176.9° | 177.6° |
| C3 | C2 | C1 | H1 | 61.2° | 62.4° |
| C2 | C3 | C4 | H4 | 165.6° | 176.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.6° |
| C2 | C3 | O3 | HO3 | 58.7° | 60.0° |
| O5 | C1 | C2 | S1 | 127.9° | 120.0° |
| O5 | C1 | C2 | H1 | 116.4° | 120.0° |
| O5 | C1 | C2 | O2 | 178.5° | 177.5° |
| O5 | C1 | S1 | H1 | 113.7° | 120.0° |
| O5 | C1 | S1 | C31 | 80.0° | 65.1° |
| O5 | C1 | C2 | H2 | 64.0° | 62.3° |
| C1 | O5 | C5 | H5 | 61.9° | 58.9° |
| C1 | C2 | O2 | H2 | 117.2° | 120.1° |
| C2 | C1 | S1 | H1 | 117.1° | 120.0° |
| C2 | C1 | S1 | C31 | 150.8° | 175.0° |
| C1 | C2 | C3 | H3 | 66.4° | 62.9° |
| C1 | C2 | O2 | HO2 | 52.7° | 59.9° |
| O2 | C2 | C1 | S1 | 53.6° | 62.5° |
| O2 | C2 | C1 | H1 | 62.2° | 57.5° |
| O2 | C2 | C3 | H3 | 58.3° | 57.0° |
| C1 | S1 | C31 | C41 | 21.4° | 0.0° |
| C1 | S1 | C31 | C21 | 155.5° | 180.0° |
| S1 | C1 | C2 | H2 | 63.9° | 57.6° |
| S1 | C31 | C41 | C21 | 176.9° | 180.0° |
| S1 | C31 | C41 | C51 | 179.4° | 179.7° |
| S1 | C31 | C21 | C01 | 178.0° | 180.0° |
| C31 | S1 | C1 | H1 | 33.8° | 55.0° |
| S1 | C31 | C21 | H15 | 2.0° | 0.0° |
| S1 | C31 | C41 | H16 | 0.7° | 0.0° |
| C31 | C41 | C51 | H16 | 180.0° | 179.6° |
| C31 | C41 | C51 | C61 | 3.0° | 0.6° |
| C41 | C31 | C21 | C01 | 1.0° | 0.0° |
| C41 | C31 | C21 | H15 | 179.0° | 180.0° |
| C31 | C41 | C51 | H17 | 177.0° | 180.0° |
| C51 | C41 | C31 | C21 | 2.5° | 0.3° |
| C41 | C51 | C61 | H17 | 180.0° | 179.4° |
| C41 | C51 | C61 | C01 | 2.1° | 0.6° |
| C41 | C51 | C61 | C7 | 178.9° | 179.8° |
| C31 | C21 | C01 | H15 | 180.0° | 180.0° |
| C31 | C21 | C01 | C61 | 0.2° | 0.0° |
| C31 | C21 | C01 | H14 | 179.8° | 180.0° |
| C21 | C31 | C41 | H16 | 177.6° | 180.0° |
| C51 | C61 | C01 | C21 | 0.7° | 0.3° |
| C51 | C61 | C01 | C7 | 179.0° | 179.7° |
| C51 | C61 | C7 | C9 | 52.3° | 64.7° |
| C51 | C61 | C7 | C8 | 119.4° | 115.3° |
| C51 | C61 | C01 | H14 | 179.3° | 179.7° |
| C61 | C51 | C41 | H16 | 177.0° | 179.8° |
| CM | O7 | C12 | C11 | 18.1° | 180.0° |
| CM | O7 | C12 | C13 | 159.6° | 0.3° |
| O7 | CM | H22 | H23 | 120.0° | 120.0° |
| O7 | CM | H22 | H24 | 120.0° | 120.0° |
| O7 | CM | H23 | H24 | 120.0° | 119.9° |
| C21 | C01 | C61 | H14 | 180.0° | 180.0° |
| C21 | C01 | C61 | C7 | 179.7° | 179.9° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C11 | C12 | O7 | C13 | 177.6° | 179.7° |
| C12 | C11 | C10 | C9 | 2.4° | 0.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.6° |
| C12 | C11 | C10 | H18 | 177.5° | 180.0° |
| C11 | C12 | C13 | H21 | 179.3° | 180.0° |
| C10 | C11 | C12 | O7 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 1.8° | 0.3° |
| C11 | C10 | C9 | H18 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 2.1° | 0.0° |
| C11 | C10 | C9 | C7 | 176.5° | 179.7° |
| O7 | C12 | C13 | C14 | 178.4° | 179.7° |
| O7 | C12 | C11 | H19 | 0.6° | 0.0° |
| O7 | C12 | C13 | H21 | 1.6° | 0.3° |
| C12 | O7 | CM | H22 | 180.0° | 60.0° |
| C12 | O7 | CM | H23 | 60.0° | 60.1° |
| C12 | O7 | CM | H24 | 60.0° | 180.0° |
| C12 | C13 | C14 | H21 | 180.0° | 179.4° |
| C12 | C13 | C14 | C9 | 0.3° | 0.6° |
| C13 | C12 | C11 | H19 | 178.2° | 179.7° |
| C12 | C13 | C14 | H20 | 179.7° | 179.4° |
| C10 | C9 | C7 | C61 | 51.5° | 65.3° |
| C10 | C9 | C14 | C13 | 1.0° | 0.3° |
| C10 | C9 | C14 | C7 | 178.6° | 179.7° |
| C10 | C9 | C7 | C8 | 135.9° | 114.7° |
| C9 | C10 | C11 | H19 | 177.6° | 180.0° |
| C10 | C9 | C14 | H20 | 179.0° | 179.7° |
| C01 | C61 | C7 | C9 | 126.7° | 115.0° |
| C01 | C61 | C7 | C8 | 61.6° | 65.0° |
| C61 | C01 | C21 | H15 | 179.8° | 180.0° |
| C01 | C61 | C51 | H17 | 177.9° | 180.0° |
| C61 | C7 | C9 | C14 | 129.8° | 115.0° |
| C61 | C7 | C9 | C8 | 172.6° | 180.0° |
| C61 | C7 | C8 | H12 | 171.9° | 180.0° |
| C61 | C7 | C8 | H13 | 8.2° | 0.0° |
| C7 | C61 | C01 | H14 | 0.2° | 0.1° |
| C7 | C61 | C51 | H17 | 1.1° | 0.3° |
| C13 | C14 | C9 | H20 | 180.0° | 180.0° |
| C13 | C14 | C9 | C7 | 177.6° | 180.0° |
| C14 | C9 | C7 | C8 | 42.8° | 65.0° |
| C14 | C9 | C10 | H18 | 177.9° | 180.0° |
| C9 | C14 | C13 | H21 | 179.7° | 180.0° |
| C9 | C7 | C8 | H12 | 0.0° | 0.0° |
| C9 | C7 | C8 | H13 | 180.0° | 180.0° |
| C7 | C9 | C10 | H18 | 3.5° | 0.3° |
| C7 | C9 | C14 | H20 | 2.4° | 0.0° |
| C7 | C8 | H12 | H13 | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 179.6° | 177.6° |
| H2 | C2 | C3 | H3 | 174.3° | 177.2° |
| H2 | C2 | O2 | HO2 | 64.6° | 60.2° |
| H3 | C3 | C4 | H4 | 48.8° | 57.0° |
| H3 | C3 | O3 | HO3 | 63.1° | 60.2° |
| H4 | C4 | C5 | H5 | 52.3° | 57.5° |
| H4 | C4 | O4 | HO4 | 60.9° | 59.8° |
| H5 | C5 | C6 | H61 | 177.3° | 65.1° |
| H5 | C5 | C6 | H62 | 63.8° | 174.9° |
| H61 | C6 | O6 | HO6 | 59.4° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.5° | 60.0° |
| H14 | C01 | C21 | H15 | 0.2° | 0.0° |
| H16 | C41 | C51 | H17 | 3.0° | 0.3° |
| H18 | C10 | C11 | H19 | 2.5° | 0.0° |
| H20 | C14 | C13 | H21 | 0.3° | 0.0° |
| H22 | CM | H23 | H24 | 120.0° | 120.0° |
