SU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.45Å | |
| S | C7 | sing | 1.76Å | 1.62Å | |
| S | N | sing | 1.66Å | 1.56Å | |
| C7 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O4 | sing | 1.36Å | 1.33Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.52Å | |
| N | C3 | sing | 1.46Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | HA | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O2 | 107.7° | 123.2° |
| O3 | S | C7 | 107.8° | 106.4° |
| O3 | S | N | 110.6° | 106.4° |
| O2 | S | C7 | 105.1° | 106.4° |
| O2 | S | N | 112.6° | 106.4° |
| C7 | S | N | 112.8° | 107.2° |
| S | C7 | C12 | 120.7° | 119.9° |
| S | C7 | C8 | 119.8° | 119.9° |
| S | N | C4 | 117.7° | 120.0° |
| S | N | C3 | 121.0° | 120.0° |
| C12 | C7 | C8 | 119.5° | 120.2° |
| C7 | C12 | C11 | 119.4° | 120.0° |
| C7 | C12 | H12 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C10 | O4 | 119.9° | 120.1° |
| C11 | C10 | C9 | 122.0° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| O4 | C10 | C9 | 118.1° | 120.0° |
| C10 | O4 | H4 | 109.5° | 114.0° |
| C10 | C9 | C8 | 118.9° | 119.9° |
| C10 | C9 | H9 | 120.6° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| C4 | N | C3 | 121.3° | 120.0° |
| N | C4 | C6 | 127.7° | 117.5° |
| N | C4 | C5 | 112.1° | 117.5° |
| N | C4 | HA | 90.5° | 115.6° |
| N | C3 | C2 | 119.0° | 109.4° |
| N | C3 | H31C | 106.4° | 109.5° |
| N | C3 | H32C | 106.4° | 109.5° |
| C6 | C4 | C5 | 58.9° | 60.0° |
| C4 | C6 | C5 | 60.0° | 60.0° |
| C6 | C4 | HA | 129.1° | 117.5° |
| C4 | C6 | H61C | 130.9° | 117.5° |
| C4 | C6 | H62C | 130.8° | 117.5° |
| C4 | C5 | C6 | 61.1° | 60.0° |
| C5 | C4 | HA | 142.7° | 117.5° |
| C4 | C5 | H51C | 130.3° | 117.5° |
| C4 | C5 | H52C | 130.3° | 117.5° |
| C5 | C6 | H61C | 130.9° | 117.5° |
| C5 | C6 | H62C | 130.9° | 117.5° |
| C6 | C5 | H51C | 130.3° | 117.5° |
| C6 | C5 | H52C | 130.2° | 117.5° |
| C3 | C2 | C1 | 115.2° | 109.4° |
| C3 | C2 | O1 | 113.1° | 109.5° |
| C3 | C2 | C13 | 105.6° | 109.5° |
| C2 | C3 | H31C | 106.4° | 109.5° |
| C2 | C3 | H32C | 106.4° | 109.5° |
| C1 | C2 | O1 | 100.6° | 109.5° |
| C1 | C2 | C13 | 111.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| O1 | C2 | C13 | 110.8° | 109.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C13 | C18 | 119.4° | 120.0° |
| C2 | C13 | C14 | 121.2° | 120.0° |
| C18 | C13 | C14 | 119.3° | 120.0° |
| C13 | C18 | C17 | 119.5° | 120.0° |
| C13 | C18 | H18 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C18 | C17 | C16 | 122.2° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C18 | C17 | H17 | 118.9° | 120.0° |
| C17 | C16 | C15 | 118.6° | 120.0° |
| C16 | C17 | H17 | 118.9° | 120.0° |
| C17 | C16 | H16 | 120.7° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.7° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| H31C | C3 | H32C | 112.4° | 109.5° |
| H61C | C6 | H62C | 81.8° | 115.6° |
| H51C | C5 | H52C | 82.7° | 115.6° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O2 | C7 | 114.7° | 123.0° |
| O3 | S | O2 | N | 122.1° | 123.0° |
| O3 | S | C7 | N | 122.4° | 113.5° |
| O3 | S | C7 | C12 | 44.3° | 151.6° |
| O3 | S | C7 | C8 | 136.8° | 28.2° |
| O3 | S | N | C4 | 145.4° | 33.3° |
| O3 | S | N | C3 | 37.2° | 146.6° |
| O2 | S | C7 | N | 123.0° | 113.5° |
| O2 | S | C7 | C12 | 70.4° | 18.6° |
| O2 | S | C7 | C8 | 108.6° | 161.2° |
| O2 | S | N | C4 | 24.9° | 166.3° |
| O2 | S | N | C3 | 157.6° | 13.6° |
| S | C7 | C12 | C8 | 178.9° | 179.8° |
| S | C7 | C12 | C11 | 179.9° | 180.0° |
| S | C7 | C8 | C9 | 179.3° | 179.7° |
| C7 | S | N | C4 | 93.8° | 80.2° |
| C7 | S | N | C3 | 83.6° | 99.9° |
| S | C7 | C12 | H12 | 0.2° | 0.1° |
| S | C7 | C8 | H8 | 0.7° | 0.0° |
| N | S | C7 | C12 | 166.6° | 94.9° |
| N | S | C7 | C8 | 14.5° | 85.3° |
| S | N | C4 | C3 | 177.4° | 179.9° |
| S | N | C4 | C6 | 156.8° | 112.9° |
| S | N | C4 | C5 | 136.3° | 178.5° |
| S | N | C3 | C2 | 80.3° | 85.6° |
| S | N | C4 | HA | 13.2° | 32.8° |
| S | N | C3 | H31C | 39.7° | 154.5° |
| S | N | C3 | H32C | 159.7° | 34.4° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.5° |
| C12 | C7 | C8 | H8 | 179.7° | 179.8° |
| C7 | C12 | C11 | H11 | 179.1° | 180.0° |
| C8 | C7 | C12 | C11 | 0.9° | 0.2° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C12 | H12 | 179.1° | 179.7° |
| C7 | C8 | C9 | H9 | 179.7° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | O4 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C10 | O4 | C9 | 179.7° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.2° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C10 | O4 | H4 | 180.0° | 90.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| O4 | C10 | C9 | C8 | 180.0° | 179.7° |
| O4 | C10 | C11 | H11 | 0.6° | 0.1° |
| O4 | C10 | C9 | H9 | 0.0° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 179.7° | 179.7° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C9 | C10 | O4 | H4 | 0.3° | 90.0° |
| N | C4 | C6 | C5 | 95.0° | 107.5° |
| N | C4 | C6 | HA | 130.0° | 145.0° |
| N | C4 | C5 | HA | 123.2° | 145.0° |
| C4 | N | C3 | C2 | 102.4° | 94.5° |
| C4 | N | C3 | H31C | 137.6° | 25.5° |
| C4 | N | C3 | H32C | 17.6° | 145.5° |
| N | C4 | C6 | H61C | 144.9° | 145.1° |
| N | C4 | C6 | H62C | 25.0° | 0.1° |
| N | C4 | C5 | H51C | 1.7° | 0.0° |
| N | C4 | C5 | H52C | 118.3° | 145.0° |
| C3 | N | C4 | C6 | 25.8° | 67.0° |
| C3 | N | C4 | C5 | 41.2° | 1.6° |
| N | C3 | C2 | H31C | 120.0° | 120.0° |
| N | C3 | C2 | H32C | 120.0° | 120.0° |
| N | C3 | C2 | C1 | 178.7° | 54.2° |
| N | C3 | C2 | O1 | 63.7° | 65.8° |
| N | C3 | C2 | C13 | 57.5° | 174.1° |
| C3 | N | C4 | HA | 169.3° | 147.3° |
| N | C3 | H31C | H32C | 116.1° | 120.0° |
| C6 | C4 | C5 | HA | 115.1° | 107.5° |
| C4 | C6 | C5 | H61C | 120.0° | 107.5° |
| C4 | C6 | C5 | H62C | 120.0° | 107.5° |
| C4 | C6 | H61C | H62C | 138.6° | 145.7° |
| C6 | C4 | C5 | H51C | 120.0° | 107.5° |
| C6 | C4 | C5 | H52C | 120.0° | 107.5° |
| C4 | C5 | H51C | H52C | 138.2° | 145.7° |
| C5 | C6 | H61C | H62C | 138.6° | 145.7° |
| C6 | C5 | H51C | H52C | 138.2° | 145.7° |
| C3 | C2 | C1 | O1 | 122.0° | 120.0° |
| C3 | C2 | C1 | C13 | 120.5° | 120.0° |
| C3 | C2 | O1 | C13 | 118.3° | 120.0° |
| C3 | C2 | C13 | C18 | 93.5° | 150.0° |
| C3 | C2 | C13 | C14 | 83.4° | 30.2° |
| C2 | C3 | H31C | H32C | 116.0° | 120.0° |
| C3 | C2 | C1 | H11C | 180.0° | 67.5° |
| C3 | C2 | C1 | H12C | 60.0° | 172.6° |
| C3 | C2 | C1 | H13C | 60.0° | 52.6° |
| C3 | C2 | O1 | H1 | 20.5° | 54.9° |
| C1 | C2 | O1 | C13 | 118.3° | 120.0° |
| C1 | C2 | C13 | C18 | 140.6° | 90.0° |
| C1 | C2 | C13 | C14 | 42.5° | 89.7° |
| C1 | C2 | C3 | H31C | 58.7° | 65.8° |
| C1 | C2 | C3 | H32C | 61.3° | 174.1° |
| C2 | C1 | H11C | H12C | 120.0° | 119.9° |
| C2 | C1 | H11C | H13C | 120.0° | 120.1° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | O1 | H1 | 143.9° | 174.8° |
| O1 | C2 | C13 | C18 | 29.3° | 30.0° |
| O1 | C2 | C13 | C14 | 153.8° | 150.2° |
| O1 | C2 | C3 | H31C | 56.2° | 174.2° |
| O1 | C2 | C3 | H32C | 176.3° | 54.2° |
| O1 | C2 | C1 | H11C | 58.0° | 172.6° |
| O1 | C2 | C1 | H12C | 62.0° | 52.6° |
| O1 | C2 | C1 | H13C | 178.0° | 67.4° |
| C2 | C13 | C18 | C14 | 177.0° | 179.8° |
| C2 | C13 | C18 | C17 | 177.4° | 179.9° |
| C2 | C13 | C14 | C15 | 178.8° | 179.7° |
| C13 | C2 | C3 | H31C | 177.5° | 54.2° |
| C13 | C2 | C3 | H32C | 62.5° | 65.9° |
| C13 | C2 | C1 | H11C | 59.5° | 52.5° |
| C13 | C2 | C1 | H12C | 179.5° | 67.4° |
| C13 | C2 | C1 | H13C | 60.4° | 172.5° |
| C13 | C2 | O1 | H1 | 97.8° | 65.1° |
| C2 | C13 | C18 | H18 | 2.6° | 0.0° |
| C2 | C13 | C14 | H14 | 1.2° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 1.6° | 0.1° |
| C18 | C13 | C14 | C15 | 1.9° | 0.5° |
| C18 | C13 | C14 | H14 | 178.1° | 179.7° |
| C13 | C18 | C17 | H17 | 178.4° | 180.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.3° |
| C13 | C14 | C15 | C16 | 1.4° | 0.4° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C18 | H18 | 179.6° | 179.8° |
| C13 | C14 | C15 | H15 | 178.5° | 179.8° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 2.0° | 0.0° |
| C18 | C17 | C16 | H16 | 178.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.2° |
| C16 | C17 | C18 | H18 | 178.4° | 180.0° |
| C17 | C16 | C15 | H15 | 179.5° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 178.6° | 179.8° |
| C15 | C16 | C17 | H17 | 178.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.5° | 179.8° |
| H12 | C12 | C11 | H11 | 0.9° | 0.1° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| HA | C4 | C6 | H61C | 14.9° | 0.0° |
| HA | C4 | C6 | H62C | 105.1° | 145.0° |
| HA | C4 | C5 | H51C | 124.9° | 145.1° |
| HA | C4 | C5 | H52C | 4.9° | 0.0° |
| H61C | C6 | C5 | H51C | 120.0° | 145.0° |
| H61C | C6 | C5 | H52C | 0.0° | 0.0° |
| H62C | C6 | C5 | H51C | 0.1° | 0.0° |
| H62C | C6 | C5 | H52C | 120.0° | 145.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H18 | C18 | C17 | H17 | 1.6° | 0.0° |
| H14 | C14 | C15 | H15 | 1.4° | 0.0° |
| H17 | C17 | C16 | H16 | 2.0° | 0.0° |
| H16 | C16 | C15 | H15 | 0.5° | 0.1° |
