SUZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.52Å | |
| C6 | C7 | doub | 1.36Å | 1.47Å | |
| C7 | C8 | sing | 1.47Å | 1.49Å | |
| C7 | C18 | sing | 1.48Å | 1.55Å | |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | F | sing | 1.35Å | 1.34Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | O2 | sing | 1.34Å | 1.24Å | |
| O3 | C12 | doub | 1.21Å | 1.32Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | C10 | doub | 1.35Å | 1.35Å | |
| C9 | C8 | sing | 1.51Å | 1.48Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.74Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | C1 | sing | 1.81Å | 1.77Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| H6 | C6 | sing | 1.08Å | 1.08Å | |
| H17 | C17 | sing | 1.08Å | 1.08Å | |
| H9 | C9 | sing | 1.09Å | 1.10Å | |
| H9A | C9 | sing | 1.09Å | 1.10Å | |
| H4 | C4 | sing | 1.08Å | 1.08Å | |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| H1B | C1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H20 | C20 | C19 | 119.9° | 119.9° |
| H20 | C20 | C2 | 119.9° | 119.9° |
| C20 | C19 | H19 | 119.9° | 120.1° |
| C20 | C19 | C5 | 120.3° | 119.8° |
| C19 | C20 | C2 | 120.2° | 120.2° |
| H19 | C19 | C5 | 119.9° | 120.1° |
| C19 | C5 | C6 | 118.9° | 120.2° |
| C19 | C5 | C4 | 119.0° | 119.6° |
| C5 | C6 | C7 | 123.6° | 120.0° |
| C6 | C5 | C4 | 118.6° | 120.2° |
| C5 | C6 | H6 | 118.2° | 120.0° |
| C6 | C7 | C8 | 126.7° | 126.7° |
| C6 | C7 | C18 | 123.8° | 126.7° |
| C7 | C6 | H6 | 118.2° | 120.0° |
| C8 | C7 | C18 | 109.3° | 106.6° |
| C7 | C8 | C10 | 105.2° | 108.8° |
| C7 | C8 | C9 | 128.1° | 125.6° |
| C7 | C18 | C17 | 136.0° | 133.4° |
| C7 | C18 | C13 | 104.9° | 106.6° |
| C17 | C18 | C13 | 119.2° | 120.0° |
| C18 | C17 | C16 | 118.9° | 119.9° |
| C18 | C17 | H17 | 120.5° | 120.0° |
| C18 | C13 | C14 | 121.5° | 119.3° |
| C18 | C13 | C10 | 107.5° | 108.1° |
| C17 | C16 | H16 | 119.4° | 119.8° |
| C17 | C16 | C15 | 121.2° | 120.4° |
| C16 | C17 | H17 | 120.6° | 120.1° |
| H16 | C16 | C15 | 119.4° | 119.8° |
| C16 | C15 | F | 119.5° | 119.7° |
| C16 | C15 | C14 | 120.7° | 120.6° |
| F | C15 | C14 | 119.8° | 119.7° |
| C15 | C14 | H14 | 120.8° | 120.0° |
| C15 | C14 | C13 | 118.4° | 119.8° |
| H14 | C14 | C13 | 120.8° | 120.2° |
| C14 | C13 | C10 | 130.9° | 132.6° |
| C13 | C10 | C11 | 119.0° | 125.1° |
| C13 | C10 | C8 | 113.1° | 109.9° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C11 | H11A | 108.4° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C11 | C10 | C8 | 127.7° | 125.0° |
| H11 | C11 | H11A | 110.5° | 109.4° |
| H11 | C11 | C12 | 108.4° | 109.5° |
| H11A | C11 | C12 | 108.4° | 109.5° |
| C11 | C12 | O2 | 121.9° | 120.0° |
| C11 | C12 | O3 | 118.7° | 120.0° |
| O2 | C12 | O3 | 119.4° | 120.0° |
| C12 | O2 | HO2 | 109.5° | 117.1° |
| C10 | C8 | C9 | 126.7° | 125.6° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.4° | 109.4° |
| H9B | C9 | H9 | 109.4° | 109.5° |
| H9B | C9 | H9A | 109.5° | 109.4° |
| C5 | C4 | C3 | 120.8° | 119.8° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C4 | C3 | C2 | 120.1° | 120.2° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C2 | C20 | 119.6° | 120.4° |
| C3 | C2 | S | 121.5° | 119.8° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C20 | C2 | S | 118.9° | 119.8° |
| C2 | S | O1 | 112.7° | 103.0° |
| C2 | S | C1 | 102.5° | 103.0° |
| O1 | S | C1 | 108.6° | 109.5° |
| S | C1 | H1 | 109.5° | 109.5° |
| S | C1 | H1A | 109.5° | 109.5° |
| S | C1 | H1B | 109.4° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H20 | C20 | C19 | C2 | 180.0° | 179.7° |
| H20 | C20 | C19 | H19 | 0.0° | 0.1° |
| H20 | C20 | C19 | C5 | 180.0° | 180.0° |
| H20 | C20 | C2 | C3 | 179.6° | 179.8° |
| H20 | C20 | C2 | S | 0.1° | 0.2° |
| C20 | C19 | H19 | C5 | 180.0° | 179.9° |
| C20 | C19 | C5 | C6 | 158.7° | 180.0° |
| C20 | C19 | C5 | C4 | 0.4° | 0.0° |
| C19 | C20 | C2 | C3 | 0.4° | 0.5° |
| C19 | C20 | C2 | S | 179.9° | 179.9° |
| H19 | C19 | C5 | C6 | 21.3° | 0.1° |
| H19 | C19 | C5 | C4 | 179.6° | 179.9° |
| H19 | C19 | C20 | C2 | 180.0° | 179.8° |
| C19 | C5 | C6 | C4 | 158.4° | 180.0° |
| C19 | C5 | C6 | C7 | 64.1° | 44.4° |
| C19 | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C19 | C20 | C2 | 0.0° | 0.3° |
| C19 | C5 | C6 | H6 | 115.9° | 135.6° |
| C19 | C5 | C4 | H4 | 179.7° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 173.5° | 169.3° |
| C5 | C6 | C7 | C18 | 0.3° | 11.0° |
| C6 | C5 | C4 | C3 | 158.7° | 179.9° |
| C6 | C5 | C4 | H4 | 21.3° | 0.0° |
| C6 | C7 | C8 | C18 | 174.5° | 179.8° |
| C6 | C7 | C18 | C17 | 5.7° | 0.1° |
| C6 | C7 | C18 | C13 | 174.4° | 180.0° |
| C6 | C7 | C8 | C10 | 174.0° | 179.8° |
| C6 | C7 | C8 | C9 | 5.9° | 0.0° |
| C7 | C6 | C5 | C4 | 94.3° | 135.6° |
| C8 | C7 | C18 | C17 | 179.5° | 179.7° |
| C8 | C7 | C18 | C13 | 0.3° | 0.2° |
| C7 | C8 | C10 | C13 | 0.5° | 0.4° |
| C7 | C8 | C10 | C11 | 174.2° | 179.8° |
| C7 | C8 | C10 | C9 | 179.9° | 179.8° |
| C7 | C8 | C9 | H9B | 180.0° | 0.0° |
| C8 | C7 | C6 | H6 | 6.5° | 10.8° |
| C7 | C8 | C9 | H9 | 60.0° | 120.0° |
| C7 | C8 | C9 | H9A | 60.0° | 119.9° |
| C7 | C18 | C17 | C13 | 179.9° | 179.9° |
| C7 | C18 | C17 | C16 | 179.8° | 179.9° |
| C7 | C18 | C13 | C14 | 179.8° | 180.0° |
| C7 | C18 | C13 | C10 | 0.1° | 0.0° |
| C18 | C7 | C8 | C10 | 0.5° | 0.4° |
| C18 | C7 | C8 | C9 | 179.6° | 179.8° |
| C18 | C7 | C6 | H6 | 179.7° | 169.0° |
| C7 | C18 | C17 | H17 | 0.2° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C13 | C14 | 0.3° | 0.1° |
| C17 | C18 | C13 | C10 | 179.9° | 179.9° |
| C13 | C18 | C17 | C16 | 0.3° | 0.1° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C18 | C13 | C14 | H14 | 180.0° | 180.0° |
| C18 | C13 | C14 | C10 | 179.8° | 180.0° |
| C18 | C13 | C10 | C11 | 174.9° | 180.0° |
| C18 | C13 | C10 | C8 | 0.3° | 0.3° |
| C13 | C18 | C17 | H17 | 179.7° | 180.0° |
| C17 | C16 | H16 | C15 | 180.0° | 179.9° |
| C17 | C16 | C15 | F | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| H16 | C16 | C15 | F | 0.1° | 0.1° |
| H16 | C16 | C15 | C14 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| C16 | C15 | F | C14 | 179.8° | 179.9° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| F | C15 | C14 | H14 | 0.0° | 0.1° |
| F | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | C14 | H14 | C13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C10 | 179.9° | 180.0° |
| H14 | C14 | C13 | C10 | 0.2° | 0.0° |
| C14 | C13 | C10 | C11 | 5.0° | 0.0° |
| C14 | C13 | C10 | C8 | 179.9° | 179.7° |
| C13 | C10 | C11 | C8 | 174.4° | 179.7° |
| C13 | C10 | C11 | H11 | 4.6° | 35.0° |
| C13 | C10 | C11 | H11A | 115.4° | 155.0° |
| C13 | C10 | C11 | C12 | 124.6° | 85.0° |
| C13 | C10 | C8 | C9 | 179.6° | 179.7° |
| C10 | C11 | H11 | H11A | 118.7° | 120.0° |
| C10 | C11 | H11 | C12 | 122.7° | 120.0° |
| C10 | C11 | H11A | C12 | 122.6° | 120.1° |
| C10 | C11 | C12 | O2 | 119.8° | 180.0° |
| C10 | C11 | C12 | O3 | 61.5° | 0.0° |
| C11 | C10 | C8 | C9 | 5.7° | 0.0° |
| H11 | C11 | H11A | C12 | 118.7° | 120.0° |
| H11 | C11 | C12 | O2 | 0.2° | 60.0° |
| H11 | C11 | C12 | O3 | 178.5° | 120.0° |
| H11 | C11 | C10 | C8 | 179.0° | 144.7° |
| H11A | C11 | C12 | O2 | 120.2° | 60.0° |
| H11A | C11 | C12 | O3 | 58.5° | 120.1° |
| H11A | C11 | C10 | C8 | 59.0° | 24.7° |
| C11 | C12 | O2 | O3 | 178.7° | 180.0° |
| C11 | C12 | O2 | HO2 | 178.7° | 180.0° |
| C12 | C11 | C10 | C8 | 61.0° | 95.3° |
| O3 | C12 | O2 | HO2 | 0.0° | 0.0° |
| C10 | C8 | C9 | H9B | 0.1° | 179.8° |
| C10 | C8 | C9 | H9 | 119.9° | 59.8° |
| C10 | C8 | C9 | H9A | 120.1° | 60.3° |
| C8 | C9 | H9B | H9 | 120.0° | 120.0° |
| C8 | C9 | H9B | H9A | 120.0° | 119.9° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| H9B | C9 | H9 | H9A | 120.0° | 120.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 85.7° | 44.4° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C20 | 0.5° | 0.4° |
| C4 | C3 | C2 | S | 179.9° | 180.0° |
| C3 | C2 | C20 | S | 179.6° | 179.6° |
| C3 | C2 | S | O1 | 66.3° | 156.2° |
| C3 | C2 | S | C1 | 177.2° | 89.9° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C20 | C2 | S | O1 | 113.3° | 23.3° |
| C20 | C2 | S | C1 | 3.2° | 90.5° |
| C20 | C2 | C3 | H3 | 179.5° | 179.7° |
| C2 | S | O1 | C1 | 112.8° | 109.1° |
| C2 | S | C1 | H1 | 119.4° | 60.0° |
| C2 | S | C1 | H1A | 120.6° | 180.0° |
| S | C2 | C3 | H3 | 0.1° | 0.1° |
| C2 | S | C1 | H1B | 0.6° | 60.1° |
| O1 | S | C1 | H1 | 0.0° | 49.1° |
| O1 | S | C1 | H1A | 120.0° | 71.0° |
| O1 | S | C1 | H1B | 120.0° | 169.1° |
| S | C1 | H1 | H1A | 120.0° | 120.0° |
| S | C1 | H1 | H1B | 120.0° | 120.0° |
| S | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
