V90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| O15 | C14 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C13 | S12 | sing | 1.81Å | 1.85Å | |
| C26 | C19 | sing | 1.53Å | 1.56Å | |
| C19 | N7 | sing | 1.47Å | 1.45Å | |
| F18 | C5 | sing | 1.35Å | 1.32Å | |
| S12 | C6 | sing | 1.76Å | 1.79Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| N7 | C4 | sing | 1.40Å | 1.42Å | |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | F17 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | S8 | sing | 1.76Å | 1.78Å | |
| N11 | S8 | sing | 1.66Å | 1.69Å | |
| C2 | F16 | sing | 1.35Å | 1.31Å | |
| O10 | S8 | doub | 1.42Å | 1.49Å | |
| S8 | O9 | doub | 1.42Å | 1.47Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| O15 | H5 | sing | 0.97Å | 0.95Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 1.01Å | 1.00Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 115.2° | 109.5° |
| C22 | C23 | C24 | 104.2° | 109.4° |
| C22 | C23 | H16 | 110.8° | 109.5° |
| C22 | C23 | H17 | 110.8° | 109.5° |
| C23 | C22 | H18 | 108.0° | 109.4° |
| C23 | C22 | H19 | 108.1° | 109.5° |
| C22 | C21 | C20 | 113.5° | 109.5° |
| C21 | C22 | H18 | 108.0° | 109.5° |
| C21 | C22 | H19 | 108.0° | 109.5° |
| C22 | C21 | H20 | 108.5° | 109.4° |
| C22 | C21 | H21 | 108.4° | 109.5° |
| C23 | C24 | C25 | 122.0° | 109.5° |
| C23 | C24 | H14 | 106.3° | 109.5° |
| C23 | C24 | H15 | 106.3° | 109.5° |
| C24 | C23 | H16 | 110.8° | 109.5° |
| C24 | C23 | H17 | 110.8° | 109.5° |
| C24 | C25 | C26 | 123.1° | 109.5° |
| C24 | C25 | H12 | 106.0° | 109.4° |
| C24 | C25 | H13 | 105.9° | 109.5° |
| C25 | C24 | H14 | 106.3° | 109.4° |
| C25 | C24 | H15 | 106.3° | 109.5° |
| O15 | C14 | C13 | 111.4° | 109.4° |
| O15 | C14 | H3 | 109.0° | 109.5° |
| O15 | C14 | H4 | 109.0° | 109.5° |
| C14 | O15 | H5 | 109.5° | 113.9° |
| C21 | C20 | C19 | 115.6° | 109.5° |
| C20 | C21 | H20 | 108.5° | 109.5° |
| C20 | C21 | H21 | 108.5° | 109.5° |
| C21 | C20 | H22 | 107.9° | 109.4° |
| C21 | C20 | H23 | 107.9° | 109.5° |
| C14 | C13 | S12 | 114.8° | 109.5° |
| C14 | C13 | H1 | 108.1° | 109.5° |
| C14 | C13 | H2 | 108.1° | 109.5° |
| C13 | C14 | H3 | 109.0° | 109.5° |
| C13 | C14 | H4 | 109.0° | 109.5° |
| C25 | C26 | C19 | 114.7° | 109.5° |
| C25 | C26 | H10 | 108.1° | 109.5° |
| C25 | C26 | H11 | 108.1° | 109.5° |
| C26 | C25 | H12 | 106.0° | 109.5° |
| C26 | C25 | H13 | 106.0° | 109.5° |
| C20 | C19 | C26 | 107.7° | 109.5° |
| C20 | C19 | N7 | 112.1° | 109.4° |
| C20 | C19 | H9 | 110.4° | 109.4° |
| C19 | C20 | H22 | 107.9° | 109.5° |
| C19 | C20 | H23 | 107.9° | 109.5° |
| C13 | S12 | C6 | 101.9° | 103.0° |
| S12 | C13 | H1 | 108.1° | 109.5° |
| S12 | C13 | H2 | 108.1° | 109.5° |
| C26 | C19 | N7 | 103.8° | 109.5° |
| C26 | C19 | H9 | 110.5° | 109.5° |
| C19 | C26 | H10 | 108.1° | 109.5° |
| C19 | C26 | H11 | 108.2° | 109.5° |
| C19 | N7 | C4 | 121.3° | 111.0° |
| C19 | N7 | H8 | 106.4° | 111.0° |
| N7 | C19 | H9 | 112.1° | 109.5° |
| F18 | C5 | C6 | 120.4° | 120.1° |
| F18 | C5 | C4 | 117.6° | 120.1° |
| S12 | C6 | C5 | 120.5° | 120.0° |
| S12 | C6 | C1 | 120.2° | 120.0° |
| C6 | C5 | C4 | 121.9° | 119.9° |
| C5 | C6 | C1 | 119.2° | 119.9° |
| C5 | C4 | N7 | 119.2° | 120.0° |
| C5 | C4 | C3 | 117.3° | 120.0° |
| N7 | C4 | C3 | 123.2° | 120.0° |
| C4 | N7 | H8 | 106.4° | 111.0° |
| C6 | C1 | F17 | 122.0° | 120.0° |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.1° |
| C4 | C3 | S8 | 123.4° | 120.0° |
| F17 | C1 | C2 | 117.6° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C1 | C2 | F16 | 120.0° | 119.9° |
| C2 | C3 | S8 | 115.7° | 119.9° |
| C3 | C2 | F16 | 120.1° | 120.0° |
| C3 | S8 | N11 | 110.7° | 107.2° |
| C3 | S8 | O10 | 106.1° | 106.4° |
| C3 | S8 | O9 | 104.6° | 106.4° |
| N11 | S8 | O10 | 116.4° | 106.4° |
| N11 | S8 | O9 | 108.4° | 106.4° |
| S8 | N11 | H6 | 109.5° | 120.0° |
| S8 | N11 | H7 | 109.5° | 120.0° |
| O10 | S8 | O9 | 110.0° | 123.1° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H6 | N11 | H7 | 109.5° | 120.0° |
| H10 | C26 | H11 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.4° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.4° | 109.4° |
| H22 | C20 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H18 | 120.8° | 119.9° |
| C23 | C22 | C21 | H19 | 120.9° | 120.0° |
| C22 | C23 | C24 | H16 | 119.2° | 120.0° |
| C22 | C23 | C24 | H17 | 119.2° | 120.0° |
| C22 | C23 | C24 | C25 | 103.3° | 75.9° |
| C23 | C22 | C21 | C20 | 69.1° | 112.9° |
| C22 | C23 | C24 | H14 | 18.5° | 44.0° |
| C22 | C23 | C24 | H15 | 135.0° | 164.0° |
| C22 | C23 | H16 | H17 | 122.4° | 120.0° |
| C23 | C22 | H18 | H19 | 117.4° | 119.9° |
| C23 | C22 | C21 | H20 | 51.5° | 127.0° |
| C23 | C22 | C21 | H21 | 170.3° | 7.2° |
| C21 | C22 | C23 | C24 | 104.3° | 75.9° |
| C22 | C21 | C20 | H20 | 120.6° | 120.0° |
| C22 | C21 | C20 | H21 | 120.6° | 120.0° |
| C22 | C21 | C20 | C19 | 72.2° | 44.0° |
| C21 | C22 | C23 | H16 | 136.5° | 164.0° |
| C21 | C22 | C23 | H17 | 14.9° | 44.1° |
| C21 | C22 | H18 | H19 | 117.4° | 120.1° |
| C22 | C21 | H20 | H21 | 118.1° | 119.9° |
| C22 | C21 | C20 | H22 | 166.9° | 164.0° |
| C22 | C21 | C20 | H23 | 48.7° | 76.0° |
| C23 | C24 | C25 | H14 | 121.7° | 120.0° |
| C23 | C24 | C25 | H15 | 121.7° | 120.0° |
| C23 | C24 | C25 | C26 | 56.0° | 112.9° |
| C23 | C24 | C25 | H12 | 177.9° | 127.1° |
| C23 | C24 | C25 | H13 | 65.9° | 7.1° |
| C23 | C24 | H14 | H15 | 114.4° | 120.0° |
| C24 | C23 | H16 | H17 | 122.4° | 120.0° |
| C24 | C23 | C22 | H18 | 134.9° | 44.1° |
| C24 | C23 | C22 | H19 | 16.5° | 164.0° |
| C24 | C25 | C26 | H12 | 121.9° | 120.0° |
| C24 | C25 | C26 | H13 | 121.9° | 120.0° |
| C24 | C25 | C26 | C19 | 46.5° | 44.0° |
| C24 | C25 | C26 | H10 | 74.3° | 76.0° |
| C24 | C25 | C26 | H11 | 167.3° | 164.0° |
| C24 | C25 | H12 | H13 | 113.8° | 119.9° |
| C25 | C24 | H14 | H15 | 114.4° | 120.0° |
| C25 | C24 | C23 | H16 | 137.6° | 164.0° |
| C25 | C24 | C23 | H17 | 15.9° | 44.0° |
| O15 | C14 | C13 | H3 | 120.3° | 120.0° |
| O15 | C14 | C13 | H4 | 120.3° | 120.0° |
| O15 | C14 | C13 | S12 | 170.7° | 180.0° |
| O15 | C14 | C13 | H1 | 49.9° | 60.0° |
| O15 | C14 | C13 | H2 | 68.5° | 60.0° |
| O15 | C14 | H3 | H4 | 119.1° | 120.1° |
| C21 | C20 | C19 | H22 | 120.9° | 119.9° |
| C21 | C20 | C19 | H23 | 120.9° | 120.0° |
| C21 | C20 | C19 | C26 | 113.5° | 75.9° |
| C21 | C20 | C19 | N7 | 132.9° | 164.0° |
| C21 | C20 | C19 | H9 | 7.2° | 44.1° |
| C20 | C21 | C22 | H18 | 170.1° | 7.0° |
| C20 | C21 | C22 | H19 | 51.8° | 127.1° |
| C20 | C21 | H20 | H21 | 118.2° | 120.0° |
| C21 | C20 | H22 | H23 | 117.2° | 120.0° |
| C14 | C13 | S12 | H1 | 120.8° | 120.0° |
| C14 | C13 | S12 | H2 | 120.8° | 120.0° |
| C14 | C13 | S12 | C6 | 83.8° | 180.0° |
| C14 | C13 | H1 | H2 | 117.6° | 120.0° |
| C13 | C14 | H3 | H4 | 119.1° | 120.0° |
| C13 | C14 | O15 | H5 | 180.0° | 180.0° |
| C25 | C26 | C19 | C20 | 92.3° | 75.9° |
| C25 | C26 | C19 | H10 | 120.8° | 120.0° |
| C25 | C26 | C19 | H11 | 120.8° | 120.0° |
| C25 | C26 | C19 | N7 | 148.6° | 164.1° |
| C25 | C26 | C19 | H9 | 28.3° | 44.0° |
| C25 | C26 | H10 | H11 | 117.6° | 120.0° |
| C26 | C25 | H12 | H13 | 113.9° | 120.0° |
| C26 | C25 | C24 | H14 | 65.7° | 7.1° |
| C26 | C25 | C24 | H15 | 177.7° | 127.0° |
| C20 | C19 | C26 | N7 | 119.1° | 120.0° |
| C20 | C19 | C26 | H9 | 120.6° | 120.0° |
| C20 | C19 | N7 | H9 | 124.8° | 119.9° |
| C20 | C19 | N7 | C4 | 30.2° | 86.4° |
| C20 | C19 | N7 | H8 | 91.4° | 37.5° |
| C20 | C19 | C26 | H10 | 28.5° | 164.0° |
| C20 | C19 | C26 | H11 | 146.9° | 44.1° |
| C19 | C20 | C21 | H20 | 48.4° | 164.0° |
| C19 | C20 | C21 | H21 | 167.2° | 76.0° |
| C19 | C20 | H22 | H23 | 117.2° | 120.1° |
| C13 | S12 | C6 | C5 | 64.0° | 89.9° |
| C13 | S12 | C6 | C1 | 117.3° | 89.9° |
| S12 | C13 | H1 | H2 | 117.6° | 120.0° |
| S12 | C13 | C14 | H3 | 69.0° | 60.0° |
| S12 | C13 | C14 | H4 | 50.4° | 60.0° |
| C26 | C19 | N7 | H9 | 119.2° | 120.1° |
| C26 | C19 | N7 | C4 | 146.2° | 153.6° |
| C26 | C19 | N7 | H8 | 24.5° | 82.5° |
| C19 | C26 | H10 | H11 | 117.6° | 120.0° |
| C19 | C26 | C25 | H12 | 168.4° | 164.0° |
| C19 | C26 | C25 | H13 | 75.4° | 76.0° |
| C26 | C19 | C20 | H22 | 125.6° | 44.0° |
| C26 | C19 | C20 | H23 | 7.4° | 164.1° |
| C19 | N7 | C4 | C5 | 49.2° | 89.9° |
| C19 | N7 | C4 | H8 | 121.6° | 123.9° |
| C19 | N7 | C4 | C3 | 136.7° | 90.1° |
| N7 | C19 | C26 | H10 | 90.6° | 44.1° |
| N7 | C19 | C26 | H11 | 27.9° | 75.9° |
| N7 | C19 | C20 | H22 | 12.0° | 76.0° |
| N7 | C19 | C20 | H23 | 106.2° | 44.0° |
| F18 | C5 | C6 | S12 | 2.1° | 0.1° |
| F18 | C5 | C6 | C4 | 178.1° | 179.7° |
| F18 | C5 | C4 | N7 | 1.9° | 0.0° |
| F18 | C5 | C6 | C1 | 179.3° | 180.0° |
| F18 | C5 | C4 | C3 | 176.3° | 180.0° |
| S12 | C6 | C5 | C1 | 178.6° | 179.9° |
| S12 | C6 | C5 | C4 | 179.8° | 179.7° |
| S12 | C6 | C1 | F17 | 3.0° | 0.0° |
| S12 | C6 | C1 | C2 | 176.7° | 180.0° |
| C6 | S12 | C13 | H1 | 37.0° | 60.0° |
| C6 | S12 | C13 | H2 | 155.4° | 60.0° |
| C6 | C5 | C4 | N7 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 5.6° | 0.2° |
| C5 | C6 | C1 | F17 | 178.3° | 179.9° |
| C5 | C6 | C1 | C2 | 1.9° | 0.1° |
| C5 | C4 | N7 | C3 | 174.1° | 180.0° |
| C4 | C5 | C6 | C1 | 1.2° | 0.2° |
| C5 | C4 | C3 | C2 | 7.0° | 0.0° |
| C5 | C4 | C3 | S8 | 175.7° | 180.0° |
| C5 | C4 | N7 | H8 | 170.8° | 34.0° |
| N7 | C4 | C3 | C2 | 178.9° | 180.0° |
| N7 | C4 | C3 | S8 | 1.6° | 0.0° |
| C4 | N7 | C19 | H9 | 94.6° | 33.5° |
| C6 | C1 | F17 | C2 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | F16 | 177.6° | 180.0° |
| C4 | C3 | C2 | C1 | 4.1° | 0.3° |
| C4 | C3 | C2 | S8 | 177.5° | 179.9° |
| C4 | C3 | S8 | N11 | 2.0° | 90.0° |
| C4 | C3 | C2 | F16 | 177.8° | 180.0° |
| C4 | C3 | S8 | O10 | 125.1° | 23.6° |
| C4 | C3 | S8 | O9 | 118.6° | 156.4° |
| C3 | C4 | N7 | H8 | 15.1° | 146.0° |
| F17 | C1 | C2 | C3 | 179.7° | 179.6° |
| F17 | C1 | C2 | F16 | 2.1° | 0.0° |
| C1 | C2 | C3 | F16 | 178.2° | 179.6° |
| C1 | C2 | C3 | S8 | 178.4° | 179.7° |
| C2 | C3 | S8 | N11 | 179.4° | 89.9° |
| C2 | C3 | S8 | O10 | 52.3° | 156.5° |
| C2 | C3 | S8 | O9 | 64.0° | 23.6° |
| C3 | S8 | N11 | O10 | 121.2° | 113.6° |
| C3 | S8 | N11 | O9 | 114.2° | 113.6° |
| S8 | C3 | C2 | F16 | 0.3° | 0.1° |
| C3 | S8 | O10 | O9 | 112.6° | 122.9° |
| C3 | S8 | N11 | H6 | 180.0° | 0.0° |
| C3 | S8 | N11 | H7 | 60.0° | 180.0° |
| N11 | S8 | O10 | O9 | 123.8° | 123.0° |
| S8 | N11 | H6 | H7 | 120.0° | 180.0° |
| O10 | S8 | N11 | H6 | 58.8° | 113.6° |
| O10 | S8 | N11 | H7 | 61.2° | 66.4° |
| O9 | S8 | N11 | H6 | 65.8° | 113.5° |
| O9 | S8 | N11 | H7 | 174.2° | 66.4° |
| H1 | C13 | C14 | H3 | 170.2° | 180.0° |
| H1 | C13 | C14 | H4 | 70.4° | 60.0° |
| H2 | C13 | C14 | H3 | 51.8° | 60.0° |
| H2 | C13 | C14 | H4 | 171.2° | 180.0° |
| H3 | C14 | O15 | H5 | 59.7° | 60.1° |
| H4 | C14 | O15 | H5 | 59.7° | 60.0° |
| H8 | N7 | C19 | H9 | 143.8° | 157.5° |
| H9 | C19 | C26 | H10 | 149.1° | 76.0° |
| H9 | C19 | C26 | H11 | 92.5° | 164.0° |
| H9 | C19 | C20 | H22 | 113.7° | 164.0° |
| H9 | C19 | C20 | H23 | 128.1° | 75.9° |
| H10 | C26 | C25 | H12 | 47.6° | 44.0° |
| H10 | C26 | C25 | H13 | 163.8° | 164.0° |
| H11 | C26 | C25 | H12 | 70.9° | 76.0° |
| H11 | C26 | C25 | H13 | 45.4° | 44.0° |
| H12 | C25 | C24 | H14 | 56.2° | 112.9° |
| H12 | C25 | C24 | H15 | 60.4° | 7.0° |
| H13 | C25 | C24 | H14 | 172.4° | 127.1° |
| H13 | C25 | C24 | H15 | 55.8° | 112.9° |
| H14 | C24 | C23 | H16 | 100.7° | 76.0° |
| H14 | C24 | C23 | H17 | 137.6° | 164.0° |
| H15 | C24 | C23 | H16 | 15.9° | 44.0° |
| H15 | C24 | C23 | H17 | 105.8° | 76.0° |
| H16 | C23 | C22 | H18 | 15.7° | 76.0° |
| H16 | C23 | C22 | H19 | 102.7° | 44.0° |
| H17 | C23 | C22 | H18 | 106.0° | 164.1° |
| H17 | C23 | C22 | H19 | 135.7° | 76.0° |
| H18 | C22 | C21 | H20 | 69.3° | 113.0° |
| H18 | C22 | C21 | H21 | 49.5° | 127.1° |
| H19 | C22 | C21 | H20 | 172.4° | 7.0° |
| H19 | C22 | C21 | H21 | 68.8° | 112.9° |
| H20 | C21 | C20 | H22 | 72.5° | 76.0° |
| H20 | C21 | C20 | H23 | 169.3° | 44.0° |
| H21 | C21 | C20 | H22 | 46.3° | 44.0° |
| H21 | C21 | C20 | H23 | 71.9° | 164.0° |
