2S4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.39Å | |
| C5 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C3 | O7 | sing | 1.36Å | 1.36Å | |
| N13 | C12 | sing | 1.35Å | 1.38Å | |
| N13 | C14 | sing | 1.38Å | 1.37Å | |
| C12 | O15 | doub | 1.21Å | 1.22Å | |
| O7 | C8 | sing | 1.43Å | 1.42Å | |
| N17 | C14 | doub | 1.30Å | 1.28Å | |
| C14 | N16 | sing | 1.37Å | 1.39Å | |
| N16 | C18 | sing | 1.46Å | 1.48Å | |
| C22 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C25 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | C2 | 122.1° | 120.2° |
| C4 | C6 | C5 | 119.8° | 119.9° |
| C6 | C4 | H13 | 118.9° | 119.9° |
| C4 | C6 | H14 | 120.1° | 120.0° |
| C4 | C2 | C11 | 117.3° | 119.9° |
| C4 | C2 | C1 | 119.4° | 120.1° |
| C2 | C4 | H13 | 119.0° | 120.0° |
| C2 | C11 | C12 | 107.4° | 109.5° |
| C11 | C2 | C1 | 123.1° | 120.0° |
| C2 | C11 | H8 | 110.0° | 109.5° |
| C2 | C11 | H9 | 110.0° | 109.5° |
| C11 | C12 | N13 | 117.0° | 120.0° |
| C11 | C12 | O15 | 120.7° | 120.0° |
| C12 | C11 | H8 | 110.0° | 109.4° |
| C12 | C11 | H9 | 110.0° | 109.4° |
| C6 | C5 | O9 | 118.7° | 120.0° |
| C6 | C5 | C3 | 118.6° | 119.9° |
| C5 | C6 | H14 | 120.1° | 120.1° |
| C2 | C1 | C3 | 118.7° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| O9 | C5 | C3 | 122.7° | 120.1° |
| C5 | O9 | C10 | 126.1° | 117.0° |
| C5 | C3 | C1 | 121.3° | 119.8° |
| C5 | C3 | O7 | 120.6° | 120.1° |
| C1 | C3 | O7 | 118.1° | 120.1° |
| C3 | C1 | H1 | 120.7° | 120.0° |
| O9 | C10 | H5 | 109.5° | 109.5° |
| O9 | C10 | H6 | 109.5° | 109.5° |
| O9 | C10 | H7 | 109.5° | 109.4° |
| C3 | O7 | C8 | 122.1° | 117.0° |
| C12 | N13 | C14 | 125.8° | 120.0° |
| N13 | C12 | O15 | 122.0° | 120.0° |
| C12 | N13 | H15 | 117.1° | 120.0° |
| N13 | C14 | N17 | 112.2° | 120.0° |
| N13 | C14 | N16 | 126.4° | 120.0° |
| C14 | N13 | H15 | 117.1° | 120.0° |
| O7 | C8 | H2 | 109.5° | 109.5° |
| O7 | C8 | H3 | 109.5° | 109.5° |
| O7 | C8 | H4 | 109.5° | 109.5° |
| N17 | C14 | N16 | 121.4° | 120.0° |
| C14 | N17 | H16 | 112.0° | 120.0° |
| C14 | N16 | C18 | 125.2° | 120.0° |
| C14 | N16 | H17 | 117.4° | 120.0° |
| N16 | C18 | C19 | 119.0° | 109.5° |
| C18 | N16 | H17 | 117.4° | 120.0° |
| N16 | C18 | H18 | 107.1° | 109.5° |
| N16 | C18 | H19 | 107.0° | 109.4° |
| C20 | C22 | C19 | 119.2° | 120.0° |
| C22 | C20 | C21 | 120.0° | 120.0° |
| C22 | C20 | H10 | 120.0° | 120.0° |
| C20 | C22 | H11 | 120.4° | 120.0° |
| C22 | C19 | C18 | 116.4° | 120.0° |
| C22 | C19 | C24 | 120.9° | 120.0° |
| C19 | C22 | H11 | 120.4° | 120.0° |
| C20 | C21 | C25 | 117.9° | 120.0° |
| C20 | C21 | C23 | 121.3° | 120.0° |
| C21 | C20 | H10 | 120.0° | 120.0° |
| C18 | C19 | C24 | 122.7° | 120.0° |
| C19 | C18 | H18 | 107.0° | 109.5° |
| C19 | C18 | H19 | 107.1° | 109.5° |
| C19 | C24 | C23 | 119.6° | 120.0° |
| C19 | C24 | H12 | 120.2° | 120.0° |
| C25 | C21 | C23 | 120.8° | 120.0° |
| C21 | C25 | H21 | 109.5° | 109.5° |
| C21 | C25 | H22 | 109.5° | 109.5° |
| C21 | C25 | H23 | 109.5° | 109.4° |
| C21 | C23 | C24 | 118.9° | 120.0° |
| C21 | C23 | H20 | 120.5° | 120.0° |
| C23 | C24 | H12 | 120.2° | 120.0° |
| C24 | C23 | H20 | 120.6° | 120.0° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.4° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H21 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C2 | H13 | 180.0° | 179.8° |
| C6 | C4 | C2 | C11 | 176.4° | 180.0° |
| C4 | C6 | C5 | H14 | 180.0° | 179.6° |
| C6 | C4 | C2 | C1 | 0.8° | 0.1° |
| C4 | C6 | C5 | O9 | 179.7° | 180.0° |
| C4 | C6 | C5 | C3 | 0.1° | 0.6° |
| C4 | C2 | C11 | C1 | 175.4° | 179.9° |
| C4 | C2 | C11 | C12 | 73.7° | 90.0° |
| C2 | C4 | C6 | C5 | 0.3° | 0.3° |
| C4 | C2 | C1 | C3 | 2.4° | 0.1° |
| C4 | C2 | C1 | H1 | 177.6° | 179.7° |
| C4 | C2 | C11 | H8 | 166.6° | 30.0° |
| C4 | C2 | C11 | H9 | 46.0° | 150.1° |
| C2 | C4 | C6 | H14 | 179.7° | 179.9° |
| C2 | C11 | C12 | H8 | 119.7° | 120.1° |
| C2 | C11 | C12 | H9 | 119.7° | 120.0° |
| C11 | C2 | C1 | C3 | 177.7° | 180.0° |
| C2 | C11 | C12 | N13 | 80.2° | 180.0° |
| C2 | C11 | C12 | O15 | 93.1° | 0.1° |
| C11 | C2 | C1 | H1 | 2.3° | 0.3° |
| C2 | C11 | H8 | H9 | 120.9° | 120.1° |
| C11 | C2 | C4 | H13 | 3.6° | 0.2° |
| C12 | C11 | C2 | C1 | 101.7° | 90.0° |
| C11 | C12 | N13 | O15 | 173.1° | 179.9° |
| C11 | C12 | N13 | C14 | 173.9° | 180.0° |
| C12 | C11 | H8 | H9 | 120.9° | 119.9° |
| C11 | C12 | N13 | H15 | 6.1° | 0.1° |
| C6 | C5 | O9 | C3 | 179.6° | 179.4° |
| C6 | C5 | C3 | C1 | 1.8° | 0.6° |
| C6 | C5 | O9 | C10 | 24.8° | 0.1° |
| C6 | C5 | C3 | O7 | 176.8° | 179.4° |
| C5 | C6 | C4 | H13 | 179.6° | 179.9° |
| C2 | C1 | C3 | C5 | 3.0° | 0.2° |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C2 | C1 | C3 | O7 | 175.7° | 179.7° |
| C1 | C2 | C11 | H8 | 18.1° | 150.0° |
| C1 | C2 | C11 | H9 | 138.7° | 29.9° |
| C1 | C2 | C4 | H13 | 179.2° | 179.7° |
| O9 | C5 | C3 | C1 | 178.6° | 180.0° |
| O9 | C5 | C3 | O7 | 2.8° | 0.0° |
| C5 | O9 | C10 | H5 | 180.0° | 60.0° |
| C5 | O9 | C10 | H6 | 60.0° | 60.1° |
| C5 | O9 | C10 | H7 | 60.0° | 180.0° |
| O9 | C5 | C6 | H14 | 0.3° | 0.4° |
| C5 | C3 | C1 | O7 | 178.6° | 180.0° |
| C3 | C5 | O9 | C10 | 155.6° | 179.5° |
| C5 | C3 | O7 | C8 | 82.1° | 180.0° |
| C5 | C3 | C1 | H1 | 177.1° | 180.0° |
| C3 | C5 | C6 | H14 | 179.9° | 179.8° |
| C1 | C3 | O7 | C8 | 99.2° | 0.0° |
| O9 | C10 | H5 | H6 | 120.0° | 120.1° |
| O9 | C10 | H5 | H7 | 120.0° | 119.9° |
| O9 | C10 | H6 | H7 | 120.0° | 119.9° |
| O7 | C3 | C1 | H1 | 4.3° | 0.0° |
| C3 | O7 | C8 | H2 | 180.0° | 60.0° |
| C3 | O7 | C8 | H3 | 60.0° | 60.0° |
| C3 | O7 | C8 | H4 | 60.0° | 180.0° |
| C12 | N13 | C14 | H15 | 180.0° | 179.9° |
| C12 | N13 | C14 | N17 | 179.7° | 0.1° |
| C12 | N13 | C14 | N16 | 1.5° | 180.0° |
| N13 | C12 | C11 | H8 | 160.1° | 59.9° |
| N13 | C12 | C11 | H9 | 39.5° | 60.0° |
| C14 | N13 | C12 | O15 | 0.8° | 0.1° |
| N13 | C14 | N17 | N16 | 178.2° | 180.0° |
| N13 | C14 | N16 | C18 | 177.3° | 179.9° |
| N13 | C14 | N17 | H16 | 178.2° | 180.0° |
| N13 | C14 | N16 | H17 | 2.7° | 0.0° |
| O15 | C12 | C11 | H8 | 26.6° | 120.0° |
| O15 | C12 | C11 | H9 | 147.3° | 120.0° |
| O15 | C12 | N13 | H15 | 179.2° | 180.0° |
| O7 | C8 | H2 | H3 | 120.0° | 120.1° |
| O7 | C8 | H2 | H4 | 120.0° | 120.0° |
| O7 | C8 | H3 | H4 | 120.0° | 120.0° |
| N17 | C14 | N16 | C18 | 4.7° | 0.0° |
| N17 | C14 | N13 | H15 | 0.3° | 180.0° |
| N17 | C14 | N16 | H17 | 175.3° | 179.9° |
| C14 | N16 | C18 | H17 | 180.0° | 179.9° |
| C14 | N16 | C18 | C19 | 113.2° | 180.0° |
| N16 | C14 | N13 | H15 | 178.5° | 0.0° |
| N16 | C14 | N17 | H16 | 0.0° | 0.0° |
| C14 | N16 | C18 | H18 | 8.2° | 60.0° |
| C14 | N16 | C18 | H19 | 125.5° | 60.0° |
| N16 | C18 | C19 | C22 | 73.9° | 89.8° |
| N16 | C18 | C19 | H18 | 121.4° | 120.1° |
| N16 | C18 | C19 | H19 | 121.4° | 120.0° |
| N16 | C18 | C19 | C24 | 108.1° | 90.0° |
| N16 | C18 | H18 | H19 | 115.6° | 119.9° |
| C20 | C22 | C19 | H11 | 180.0° | 180.0° |
| C22 | C20 | C21 | H10 | 180.0° | 179.9° |
| C20 | C22 | C19 | C18 | 179.5° | 179.7° |
| C20 | C22 | C19 | C24 | 1.4° | 0.0° |
| C22 | C20 | C21 | C25 | 179.8° | 179.9° |
| C22 | C20 | C21 | C23 | 0.4° | 0.1° |
| C19 | C22 | C20 | C21 | 0.3° | 0.1° |
| C22 | C19 | C18 | C24 | 178.0° | 179.8° |
| C22 | C19 | C24 | C23 | 3.1° | 0.1° |
| C19 | C22 | C20 | H10 | 179.7° | 180.0° |
| C22 | C19 | C24 | H12 | 176.9° | 180.0° |
| C22 | C19 | C18 | H18 | 47.5° | 30.3° |
| C22 | C19 | C18 | H19 | 164.8° | 150.2° |
| C20 | C21 | C25 | C23 | 179.8° | 180.0° |
| C20 | C21 | C23 | C24 | 1.3° | 0.2° |
| C21 | C20 | C22 | H11 | 179.7° | 179.9° |
| C20 | C21 | C23 | H20 | 178.7° | 180.0° |
| C20 | C21 | C25 | H21 | 89.9° | 90.0° |
| C20 | C21 | C25 | H22 | 150.1° | 150.0° |
| C20 | C21 | C25 | H23 | 30.1° | 30.0° |
| C18 | C19 | C24 | C23 | 179.0° | 179.7° |
| C18 | C19 | C22 | H11 | 0.6° | 0.3° |
| C18 | C19 | C24 | H12 | 1.0° | 0.2° |
| C19 | C18 | N16 | H17 | 66.8° | 0.1° |
| C19 | C18 | H18 | H19 | 115.7° | 120.0° |
| C19 | C24 | C23 | C21 | 3.0° | 0.2° |
| C19 | C24 | C23 | H12 | 180.0° | 179.9° |
| C24 | C19 | C22 | H11 | 178.6° | 179.9° |
| C24 | C19 | C18 | H18 | 130.5° | 149.9° |
| C24 | C19 | C18 | H19 | 13.2° | 30.0° |
| C19 | C24 | C23 | H20 | 177.0° | 179.9° |
| C25 | C21 | C23 | C24 | 178.5° | 179.9° |
| C25 | C21 | C20 | H10 | 0.2° | 0.0° |
| C25 | C21 | C23 | H20 | 1.5° | 0.1° |
| C21 | C25 | H21 | H22 | 120.0° | 120.0° |
| C21 | C25 | H21 | H23 | 120.0° | 120.0° |
| C21 | C25 | H22 | H23 | 120.0° | 120.0° |
| C21 | C23 | C24 | H20 | 180.0° | 179.8° |
| C23 | C21 | C20 | H10 | 179.6° | 180.0° |
| C21 | C23 | C24 | H12 | 177.0° | 180.0° |
| C23 | C21 | C25 | H21 | 89.9° | 90.0° |
| C23 | C21 | C25 | H22 | 30.1° | 30.0° |
| C23 | C21 | C25 | H23 | 150.1° | 150.0° |
| H2 | C8 | H3 | H4 | 120.0° | 119.9° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H10 | C20 | C22 | H11 | 0.3° | 0.0° |
| H12 | C24 | C23 | H20 | 3.0° | 0.2° |
| H13 | C4 | C6 | H14 | 0.4° | 0.3° |
| H17 | N16 | C18 | H18 | 171.8° | 120.0° |
| H17 | N16 | C18 | H19 | 54.5° | 120.1° |
| H21 | C25 | H22 | H23 | 120.0° | 120.1° |
