80V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.21Å | 1.31Å | |
| O1 | C8 | sing | 1.34Å | 1.18Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C22 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N | sing | 1.35Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.47Å | |
| N | C9 | sing | 1.40Å | 1.41Å | |
| C21 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.43Å | 1.42Å | |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | trip | 1.17Å | 1.18Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| O5 | S | doub | 1.42Å | 1.40Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.42Å | |
| O3 | S | sing | 1.52Å | 1.57Å | |
| S | O4 | doub | 1.42Å | 1.40Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å | |
| S | F1 | sing | 1.61Å | 1.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | O1 | 122.1° | 120.0° |
| O2 | C8 | C7 | 115.5° | 120.0° |
| O1 | C8 | C7 | 122.1° | 120.0° |
| C8 | O1 | H23 | 109.5° | 117.0° |
| C8 | C7 | C6 | 119.4° | 109.5° |
| C8 | C7 | H21 | 106.9° | 109.5° |
| C8 | C7 | H22 | 106.9° | 109.5° |
| C | C1 | C3 | 108.7° | 109.2° |
| C | C1 | C2 | 110.2° | 109.2° |
| C | C1 | C22 | 110.5° | 109.3° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.4° | 109.5° |
| C7 | C6 | C5 | 112.9° | 109.5° |
| C7 | C6 | H19 | 108.6° | 109.5° |
| C7 | C6 | H20 | 108.6° | 109.5° |
| C6 | C7 | H21 | 106.9° | 109.5° |
| C6 | C7 | H22 | 106.9° | 109.4° |
| C1 | C3 | C4 | 111.7° | 108.8° |
| C3 | C1 | C2 | 106.6° | 109.3° |
| C3 | C1 | C22 | 110.8° | 110.5° |
| C1 | C3 | H17 | 108.9° | 109.6° |
| C1 | C3 | H18 | 108.9° | 109.6° |
| C3 | C4 | N | 102.6° | 107.8° |
| C3 | C4 | H15 | 111.1° | 109.8° |
| C3 | C4 | H16 | 111.1° | 109.9° |
| C4 | C3 | H17 | 108.9° | 109.6° |
| C4 | C3 | H18 | 108.9° | 109.6° |
| O | C5 | C6 | 118.4° | 120.0° |
| O | C5 | N | 120.9° | 120.0° |
| C2 | C1 | C22 | 110.0° | 109.3° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C22 | C21 | 119.4° | 118.8° |
| C1 | C22 | C9 | 121.4° | 121.5° |
| C6 | C5 | N | 120.6° | 120.0° |
| C5 | C6 | H19 | 108.6° | 109.5° |
| C5 | C6 | H20 | 108.6° | 109.4° |
| C5 | N | C4 | 117.7° | 120.5° |
| C5 | N | C9 | 131.3° | 120.5° |
| C21 | C22 | C9 | 119.1° | 119.7° |
| C22 | C21 | C12 | 120.3° | 120.2° |
| C22 | C21 | H8 | 119.8° | 119.9° |
| C22 | C9 | N | 119.0° | 120.8° |
| C22 | C9 | C10 | 119.9° | 120.3° |
| C4 | N | C9 | 110.6° | 118.9° |
| N | C4 | H15 | 111.2° | 109.8° |
| N | C4 | H16 | 111.1° | 109.8° |
| N | C9 | C10 | 121.1° | 118.9° |
| C21 | C12 | C13 | 120.0° | 120.1° |
| C21 | C12 | C11 | 120.0° | 119.8° |
| C12 | C21 | H8 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.6° | 120.2° |
| C9 | C10 | H7 | 119.7° | 119.9° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C12 | C13 | C14 | 176.8° | 179.9° |
| C12 | C11 | C10 | 120.0° | 119.8° |
| C12 | C11 | H6 | 120.0° | 120.1° |
| C10 | C11 | H6 | 120.0° | 120.1° |
| C11 | C10 | H7 | 119.7° | 119.9° |
| C13 | C14 | C15 | 176.8° | 179.9° |
| C17 | C16 | C15 | 119.9° | 119.9° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | H2 | 120.2° | 119.9° |
| C17 | C16 | H3 | 120.1° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.1° |
| C16 | C15 | C20 | 119.9° | 119.8° |
| C15 | C16 | H3 | 120.0° | 120.1° |
| C14 | C15 | C20 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.7° | 120.3° |
| C17 | C18 | O3 | 119.2° | 119.9° |
| C18 | C17 | H2 | 120.2° | 120.0° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C15 | C20 | H5 | 120.0° | 120.1° |
| O5 | S | O3 | 111.4° | 106.4° |
| O5 | S | O4 | 128.1° | 123.2° |
| O5 | S | F1 | 92.6° | 106.4° |
| C20 | C19 | C18 | 119.5° | 120.1° |
| C20 | C19 | H4 | 120.3° | 120.0° |
| C19 | C20 | H5 | 119.9° | 120.0° |
| C19 | C18 | O3 | 119.8° | 119.9° |
| C18 | C19 | H4 | 120.2° | 120.0° |
| C18 | O3 | S | 124.1° | 114.0° |
| O3 | S | O4 | 109.9° | 106.4° |
| O3 | S | F1 | 112.3° | 107.2° |
| O4 | S | F1 | 99.6° | 106.4° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H9 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 109.8° |
| H17 | C3 | H18 | 109.5° | 109.7° |
| H19 | C6 | H20 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | O1 | C7 | 173.8° | 180.0° |
| O2 | C8 | C7 | C6 | 111.1° | 0.0° |
| O2 | C8 | C7 | H21 | 10.3° | 120.0° |
| O2 | C8 | C7 | H22 | 127.5° | 120.0° |
| O2 | C8 | O1 | H23 | 0.0° | 0.0° |
| O1 | C8 | C7 | C6 | 74.7° | 180.0° |
| O1 | C8 | C7 | H21 | 163.9° | 60.0° |
| O1 | C8 | C7 | H22 | 46.7° | 60.0° |
| C8 | C7 | C6 | H21 | 121.4° | 120.0° |
| C8 | C7 | C6 | H22 | 121.4° | 120.0° |
| C8 | C7 | C6 | C5 | 38.7° | 180.0° |
| C8 | C7 | C6 | H19 | 81.8° | 60.0° |
| C8 | C7 | C6 | H20 | 159.1° | 60.0° |
| C8 | C7 | H21 | H22 | 115.5° | 120.0° |
| C7 | C8 | O1 | H23 | 173.8° | 180.0° |
| C | C1 | C3 | C2 | 118.8° | 119.4° |
| C | C1 | C3 | C22 | 121.6° | 120.3° |
| C | C1 | C3 | C4 | 154.8° | 171.7° |
| C | C1 | C2 | C22 | 122.1° | 119.5° |
| C | C1 | C22 | C21 | 60.9° | 39.2° |
| C | C1 | C22 | C9 | 120.4° | 141.0° |
| C | C1 | C2 | H9 | 180.0° | 59.5° |
| C | C1 | C2 | H10 | 60.0° | 60.5° |
| C | C1 | C2 | H11 | 60.0° | 179.6° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H14 | 119.9° | 120.0° |
| C | C1 | C3 | H17 | 84.9° | 68.5° |
| C | C1 | C3 | H18 | 34.4° | 51.9° |
| C7 | C6 | C5 | O | 100.0° | 5.4° |
| C7 | C6 | C5 | H19 | 120.5° | 120.0° |
| C7 | C6 | C5 | H20 | 120.5° | 120.0° |
| C7 | C6 | C5 | N | 77.6° | 174.6° |
| C7 | C6 | H19 | H20 | 118.5° | 120.0° |
| C6 | C7 | H21 | H22 | 115.5° | 120.0° |
| C1 | C3 | C4 | H17 | 120.3° | 119.8° |
| C1 | C3 | C4 | H18 | 120.3° | 119.8° |
| C3 | C1 | C2 | C22 | 120.2° | 121.1° |
| C3 | C1 | C22 | C21 | 178.7° | 159.4° |
| C3 | C1 | C22 | C9 | 0.1° | 20.8° |
| C1 | C3 | C4 | N | 67.8° | 63.3° |
| C3 | C1 | C2 | H9 | 62.2° | 178.9° |
| C3 | C1 | C2 | H10 | 177.7° | 58.9° |
| C3 | C1 | C2 | H11 | 57.8° | 61.0° |
| C3 | C1 | C | H12 | 180.0° | 179.5° |
| C3 | C1 | C | H13 | 60.0° | 60.6° |
| C3 | C1 | C | H14 | 60.0° | 59.4° |
| C1 | C3 | C4 | H15 | 51.1° | 177.2° |
| C1 | C3 | C4 | H16 | 173.4° | 56.3° |
| C1 | C3 | H17 | H18 | 118.9° | 120.3° |
| C4 | C3 | C1 | C2 | 86.5° | 68.9° |
| C4 | C3 | C1 | C22 | 33.2° | 51.4° |
| C3 | C4 | N | C5 | 103.6° | 135.2° |
| C3 | C4 | N | H15 | 118.9° | 119.6° |
| C3 | C4 | N | H16 | 118.9° | 119.7° |
| C3 | C4 | N | C9 | 70.7° | 44.8° |
| C3 | C4 | H15 | H16 | 123.2° | 120.9° |
| C4 | C3 | H17 | H18 | 119.0° | 120.3° |
| O | C5 | C6 | N | 177.6° | 179.9° |
| O | C5 | N | C4 | 2.0° | 173.9° |
| O | C5 | N | C9 | 170.9° | 6.1° |
| O | C5 | C6 | H19 | 20.5° | 125.4° |
| O | C5 | C6 | H20 | 139.5° | 114.6° |
| C2 | C1 | C22 | C21 | 61.0° | 80.3° |
| C2 | C1 | C22 | C9 | 117.8° | 99.5° |
| C1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H9 | H11 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | C | H12 | 63.5° | 60.0° |
| C2 | C1 | C | H13 | 176.5° | 180.0° |
| C2 | C1 | C | H14 | 56.5° | 60.0° |
| C2 | C1 | C3 | H17 | 33.9° | 50.9° |
| C2 | C1 | C3 | H18 | 153.2° | 171.4° |
| C1 | C22 | C21 | C9 | 178.8° | 179.8° |
| C1 | C22 | C9 | N | 2.7° | 0.7° |
| C1 | C22 | C21 | C12 | 178.9° | 179.6° |
| C1 | C22 | C9 | C10 | 177.2° | 179.2° |
| C1 | C22 | C21 | H8 | 1.1° | 0.4° |
| C22 | C1 | C2 | H9 | 57.9° | 60.0° |
| C22 | C1 | C2 | H10 | 62.1° | 180.0° |
| C22 | C1 | C2 | H11 | 178.0° | 60.1° |
| C22 | C1 | C | H12 | 58.3° | 59.5° |
| C22 | C1 | C | H13 | 61.7° | 60.5° |
| C22 | C1 | C | H14 | 178.3° | 179.5° |
| C22 | C1 | C3 | H17 | 153.6° | 171.2° |
| C22 | C1 | C3 | H18 | 87.1° | 68.4° |
| C6 | C5 | N | C4 | 179.5° | 6.2° |
| C6 | C5 | N | C9 | 6.6° | 173.8° |
| C5 | C6 | H19 | H20 | 118.4° | 120.0° |
| C5 | C6 | C7 | H21 | 160.1° | 60.0° |
| C5 | C6 | C7 | H22 | 82.7° | 60.0° |
| C5 | N | C9 | C22 | 133.3° | 166.3° |
| C5 | N | C4 | C9 | 174.3° | 180.0° |
| C5 | N | C9 | C10 | 46.8° | 13.8° |
| C5 | N | C4 | H15 | 137.5° | 15.6° |
| C5 | N | C4 | H16 | 15.3° | 105.1° |
| N | C5 | C6 | H19 | 161.9° | 54.5° |
| N | C5 | C6 | H20 | 42.9° | 65.5° |
| C21 | C22 | C9 | N | 178.5° | 179.6° |
| C22 | C21 | C12 | H8 | 180.0° | 179.9° |
| C21 | C22 | C9 | C10 | 1.6° | 0.5° |
| C22 | C21 | C12 | C13 | 179.2° | 180.0° |
| C22 | C21 | C12 | C11 | 0.0° | 0.2° |
| C22 | C9 | N | C4 | 40.0° | 13.7° |
| C22 | C9 | N | C10 | 179.9° | 179.9° |
| C9 | C22 | C21 | C12 | 0.1° | 0.2° |
| C22 | C9 | C10 | C11 | 3.4° | 0.4° |
| C22 | C9 | C10 | H7 | 176.6° | 179.6° |
| C9 | C22 | C21 | H8 | 179.9° | 179.9° |
| C4 | N | C9 | C10 | 139.9° | 166.2° |
| N | C4 | H15 | H16 | 123.2° | 120.8° |
| N | C4 | C3 | H17 | 171.9° | 176.9° |
| N | C4 | C3 | H18 | 52.6° | 56.5° |
| N | C9 | C10 | C11 | 176.6° | 179.7° |
| N | C9 | C10 | H7 | 3.3° | 0.4° |
| C9 | N | C4 | H15 | 48.2° | 164.4° |
| C9 | N | C4 | H16 | 170.4° | 74.9° |
| C21 | C12 | C13 | C11 | 179.3° | 179.7° |
| C21 | C12 | C11 | C10 | 1.8° | 0.4° |
| C21 | C12 | C13 | C14 | 58.0° | 45.1° |
| C21 | C12 | C11 | H6 | 178.2° | 179.7° |
| C9 | C10 | C11 | C12 | 3.6° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 176.4° | 180.0° |
| C13 | C12 | C11 | C10 | 177.4° | 179.9° |
| C12 | C13 | C14 | C15 | 34.9° | 180.0° |
| C13 | C12 | C11 | H6 | 2.6° | 0.0° |
| C13 | C12 | C21 | H8 | 0.7° | 0.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 122.7° | 134.6° |
| C12 | C11 | C10 | H7 | 176.5° | 180.0° |
| C11 | C12 | C21 | H8 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 25.1° | 134.6° |
| C13 | C14 | C15 | C20 | 161.5° | 45.6° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 169.9° | 180.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 3.6° | 0.2° |
| C16 | C17 | C18 | C19 | 4.4° | 0.0° |
| C16 | C17 | C18 | O3 | 168.8° | 179.8° |
| C16 | C15 | C14 | C20 | 173.4° | 179.8° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C20 | C19 | 4.3° | 0.5° |
| C15 | C16 | C17 | H2 | 179.2° | 180.0° |
| C16 | C15 | C20 | H5 | 175.6° | 180.0° |
| C14 | C15 | C20 | C19 | 169.1° | 179.8° |
| C14 | C15 | C16 | H3 | 10.1° | 0.1° |
| C14 | C15 | C20 | H5 | 10.9° | 0.2° |
| C17 | C18 | C19 | C20 | 3.6° | 0.2° |
| C17 | C18 | C19 | O3 | 173.1° | 179.7° |
| C17 | C18 | O3 | S | 139.2° | 89.7° |
| C18 | C17 | C16 | H3 | 179.2° | 179.9° |
| C17 | C18 | C19 | H4 | 176.4° | 179.7° |
| C15 | C20 | C19 | H5 | 180.0° | 179.5° |
| C15 | C20 | C19 | C18 | 0.8° | 0.5° |
| C20 | C15 | C16 | H3 | 176.4° | 179.7° |
| C15 | C20 | C19 | H4 | 179.2° | 179.5° |
| O5 | S | O3 | C18 | 90.2° | 165.0° |
| O5 | S | O3 | O4 | 147.9° | 132.9° |
| O5 | S | O3 | F1 | 102.3° | 113.5° |
| O5 | S | O4 | F1 | 101.0° | 122.9° |
| C20 | C19 | C18 | H4 | 180.0° | 179.9° |
| C20 | C19 | C18 | O3 | 169.5° | 180.0° |
| C19 | C18 | O3 | S | 47.6° | 90.0° |
| C19 | C18 | C17 | H2 | 175.6° | 180.0° |
| C18 | C19 | C20 | H5 | 179.2° | 180.0° |
| C18 | O3 | S | O4 | 57.6° | 32.1° |
| O3 | C18 | C17 | H2 | 11.2° | 0.3° |
| O3 | C18 | C19 | H4 | 10.5° | 0.0° |
| C18 | O3 | S | F1 | 167.4° | 81.5° |
| O3 | S | O4 | F1 | 118.0° | 114.1° |
| H2 | C17 | C16 | H3 | 0.8° | 0.0° |
| H4 | C19 | C20 | H5 | 0.8° | 0.0° |
| H6 | C11 | C10 | H7 | 3.5° | 0.1° |
| H9 | C2 | H10 | H11 | 120.0° | 120.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C4 | C3 | H17 | 69.2° | 57.3° |
| H15 | C4 | C3 | H18 | 171.5° | 63.1° |
| H16 | C4 | C3 | H17 | 53.0° | 63.5° |
| H16 | C4 | C3 | H18 | 66.3° | 176.1° |
| H19 | C6 | C7 | H21 | 39.6° | 180.0° |
| H19 | C6 | C7 | H22 | 156.8° | 60.0° |
| H20 | C6 | C7 | H21 | 79.5° | 60.0° |
| H20 | C6 | C7 | H22 | 37.7° | 180.0° |
