WSH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.49Å | |
| C20 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C13 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C25 | N5 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | N5 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | N4 | doub | 1.29Å | 1.28Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.22Å | |
| C5 | O2 | sing | 1.35Å | 1.34Å | |
| C4 | N4 | sing | 1.47Å | 1.46Å | |
| C4 | N3 | sing | 1.46Å | 1.43Å | |
| C6 | O2 | sing | 1.45Å | 1.42Å | |
| N2 | N1 | sing | 1.29Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | 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 | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.5° | 120.3° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C17 | C16 | C15 | 120.3° | 120.1° |
| C16 | C17 | H17 | 120.2° | 119.8° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C11 | C10 | C9 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.1° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C18 | C19 | C14 | 120.7° | 119.9° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.4° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C23 | C22 | C21 | 119.9° | 120.3° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 119.9° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.7° | 120.5° |
| C21 | C22 | H22 | 120.0° | 119.8° |
| C22 | C21 | H21 | 119.6° | 119.7° |
| C11 | C12 | C7 | 120.0° | 120.1° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C8 | H8 | 119.9° | 119.9° |
| C23 | C24 | C25 | 119.9° | 120.4° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.0° | 119.8° |
| C19 | C14 | C15 | 119.1° | 119.7° |
| C19 | C14 | C13 | 120.8° | 120.1° |
| C14 | C19 | H19 | 119.7° | 120.1° |
| C15 | C14 | C13 | 120.1° | 120.2° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C21 | C20 | C25 | 119.0° | 118.8° |
| C21 | C20 | C13 | 118.5° | 118.0° |
| C20 | C21 | H21 | 119.7° | 119.7° |
| C12 | C7 | C8 | 119.6° | 120.0° |
| C12 | C7 | C6 | 119.9° | 120.0° |
| C7 | C12 | H12 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C24 | C25 | C20 | 120.3° | 120.0° |
| C24 | C25 | N5 | 118.0° | 118.4° |
| C25 | C24 | H24 | 120.1° | 119.7° |
| C14 | C13 | C20 | 116.6° | 116.1° |
| C14 | C13 | N4 | 116.0° | 116.0° |
| C25 | C20 | C13 | 122.4° | 123.2° |
| C20 | C25 | N5 | 121.6° | 121.7° |
| C20 | C13 | N4 | 127.4° | 127.9° |
| C7 | C6 | O2 | 107.1° | 109.5° |
| C7 | C6 | H61C | 110.3° | 109.4° |
| C7 | C6 | H62C | 110.3° | 109.5° |
| C25 | N5 | C3 | 124.6° | 126.1° |
| C25 | N5 | C2 | 130.4° | 127.8° |
| C4 | C3 | N2 | 132.9° | 127.5° |
| C4 | C3 | N5 | 117.4° | 125.2° |
| C3 | C4 | N4 | 109.9° | 107.7° |
| C3 | C4 | N3 | 110.2° | 109.8° |
| C3 | C4 | H4 | 108.3° | 109.8° |
| N2 | C3 | N5 | 109.7° | 107.3° |
| C3 | N2 | N1 | 107.8° | 109.7° |
| C3 | N5 | C2 | 104.6° | 106.1° |
| C1 | C2 | N1 | 125.1° | 126.6° |
| C1 | C2 | N5 | 125.0° | 126.6° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| N1 | C2 | N5 | 109.9° | 106.9° |
| C2 | N1 | N2 | 108.0° | 109.9° |
| C13 | N4 | C4 | 116.8° | 121.8° |
| N3 | C5 | O1 | 125.8° | 120.0° |
| N3 | C5 | O2 | 109.8° | 120.0° |
| C5 | N3 | C4 | 120.9° | 120.0° |
| C5 | N3 | H3 | 119.6° | 120.0° |
| O1 | C5 | O2 | 124.4° | 120.0° |
| C5 | O2 | C6 | 117.0° | 117.0° |
| N4 | C4 | N3 | 108.5° | 109.8° |
| N4 | C4 | H4 | 110.1° | 109.8° |
| N3 | C4 | H4 | 109.8° | 109.8° |
| C4 | N3 | H3 | 119.5° | 120.0° |
| O2 | C6 | H61C | 110.3° | 109.4° |
| O2 | C6 | H62C | 110.3° | 109.5° |
| H61C | C6 | H62C | 108.7° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C18 | C19 | C14 | 0.1° | 0.0° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.1° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C18 | C19 | C14 | H19 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 0.1° | 0.0° |
| C18 | C19 | C14 | C13 | 179.6° | 179.9° |
| C19 | C18 | C17 | H17 | 179.9° | 179.7° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.7° | 179.9° |
| C15 | C16 | C17 | H17 | 179.7° | 179.7° |
| C23 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.4° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.2° | 1.1° |
| C22 | C21 | C20 | C13 | 179.9° | 177.5° |
| C21 | C22 | C23 | H23 | 179.9° | 179.5° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.1° | 0.1° |
| C11 | C12 | C7 | C6 | 179.3° | 179.9° |
| C12 | C11 | C10 | H10 | 179.9° | 179.7° |
| C9 | C8 | C7 | C12 | 0.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.6° | 1.1° |
| C23 | C24 | C25 | N5 | 179.0° | 177.3° |
| C24 | C23 | C22 | H22 | 180.0° | 179.7° |
| C19 | C14 | C15 | C13 | 179.6° | 179.9° |
| C19 | C14 | C13 | C20 | 137.0° | 25.0° |
| C19 | C14 | C13 | N4 | 42.0° | 154.9° |
| C14 | C19 | C18 | H18 | 179.9° | 180.0° |
| C19 | C14 | C15 | H15 | 179.9° | 180.0° |
| C15 | C14 | C13 | C20 | 43.3° | 154.9° |
| C15 | C14 | C13 | N4 | 137.6° | 25.1° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.5° | 1.6° |
| C21 | C20 | C13 | C14 | 42.4° | 40.5° |
| C21 | C20 | C25 | C13 | 179.7° | 178.5° |
| C21 | C20 | C25 | N5 | 178.9° | 176.7° |
| C21 | C20 | C13 | N4 | 136.5° | 139.5° |
| C20 | C21 | C22 | H22 | 179.9° | 179.8° |
| C12 | C7 | C8 | C6 | 179.2° | 180.0° |
| C12 | C7 | C6 | O2 | 92.8° | 90.0° |
| C7 | C12 | C11 | H11 | 179.9° | 179.9° |
| C12 | C7 | C8 | H8 | 179.6° | 180.0° |
| C12 | C7 | C6 | H61C | 27.1° | 150.0° |
| C12 | C7 | C6 | H62C | 147.2° | 30.0° |
| C8 | C7 | C6 | O2 | 86.4° | 90.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C7 | C12 | H12 | 179.9° | 180.0° |
| C8 | C7 | C6 | H61C | 153.7° | 30.0° |
| C8 | C7 | C6 | H62C | 33.6° | 150.0° |
| C24 | C25 | C20 | N5 | 178.3° | 178.4° |
| C24 | C25 | C20 | C13 | 179.8° | 176.9° |
| C24 | C25 | N5 | C3 | 135.4° | 142.4° |
| C24 | C25 | N5 | C2 | 35.8° | 36.2° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C14 | C13 | C20 | C25 | 137.3° | 138.0° |
| C14 | C13 | C20 | N4 | 178.9° | 180.0° |
| C14 | C13 | N4 | C4 | 178.7° | 178.7° |
| C13 | C14 | C19 | H19 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 0.3° | 0.0° |
| C20 | C25 | N5 | C3 | 43.0° | 36.0° |
| C20 | C25 | N5 | C2 | 145.9° | 145.4° |
| C25 | C20 | C13 | N4 | 43.8° | 42.0° |
| C25 | C20 | C21 | H21 | 179.8° | 178.9° |
| C20 | C25 | C24 | H24 | 179.4° | 179.0° |
| C13 | C20 | C25 | N5 | 1.5° | 4.8° |
| C20 | C13 | N4 | C4 | 0.2° | 1.3° |
| C13 | C20 | C21 | H21 | 0.1° | 2.5° |
| C7 | C6 | O2 | C5 | 169.1° | 180.0° |
| C7 | C6 | O2 | H61C | 120.0° | 120.0° |
| C7 | C6 | O2 | H62C | 120.0° | 120.1° |
| C6 | C7 | C12 | H12 | 0.7° | 0.0° |
| C6 | C7 | C8 | H8 | 0.4° | 0.0° |
| C7 | C6 | H61C | H62C | 121.0° | 120.0° |
| C25 | N5 | C3 | C4 | 7.1° | 4.1° |
| C25 | N5 | C3 | N2 | 173.0° | 176.3° |
| C25 | N5 | C3 | C2 | 173.0° | 178.8° |
| C25 | N5 | C2 | C1 | 7.5° | 3.3° |
| C25 | N5 | C2 | N1 | 172.4° | 176.7° |
| N5 | C25 | C24 | H24 | 1.0° | 2.6° |
| C4 | C3 | N2 | N5 | 179.9° | 179.6° |
| C4 | C3 | N5 | C2 | 179.9° | 177.1° |
| C3 | C4 | N4 | C13 | 70.7° | 61.2° |
| C3 | C4 | N3 | C5 | 173.0° | 135.0° |
| C3 | C4 | N4 | N3 | 120.6° | 119.6° |
| C3 | C4 | N4 | H4 | 119.3° | 119.6° |
| C3 | C4 | N3 | H4 | 119.2° | 120.8° |
| C4 | C3 | N2 | N1 | 179.9° | 177.5° |
| C3 | C4 | N3 | H3 | 6.9° | 45.0° |
| C3 | N2 | N1 | C2 | 0.1° | 0.7° |
| N2 | C3 | N5 | C2 | 0.1° | 2.6° |
| N2 | C3 | C4 | N4 | 113.7° | 120.9° |
| N2 | C3 | C4 | N3 | 5.8° | 119.6° |
| N2 | C3 | C4 | H4 | 125.9° | 1.3° |
| C3 | N5 | C2 | C1 | 180.0° | 177.8° |
| C3 | N5 | C2 | N1 | 0.1° | 2.2° |
| N5 | C3 | C4 | N4 | 66.2° | 58.7° |
| N5 | C3 | C4 | N3 | 174.2° | 60.9° |
| N5 | C3 | N2 | N1 | 0.0° | 2.1° |
| N5 | C3 | C4 | H4 | 54.1° | 178.3° |
| C1 | C2 | N1 | N5 | 179.9° | 180.0° |
| C1 | C2 | N1 | N2 | 180.0° | 179.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| N1 | C2 | C1 | H11C | 0.0° | 90.0° |
| N1 | C2 | C1 | H12C | 120.0° | 150.0° |
| N1 | C2 | C1 | H13C | 120.0° | 30.0° |
| N5 | C2 | N1 | N2 | 0.1° | 0.9° |
| N5 | C2 | C1 | H11C | 179.9° | 90.0° |
| N5 | C2 | C1 | H12C | 60.1° | 30.0° |
| N5 | C2 | C1 | H13C | 59.9° | 150.0° |
| C13 | N4 | C4 | N3 | 168.7° | 58.4° |
| C13 | N4 | C4 | H4 | 48.6° | 179.3° |
| N3 | C5 | O1 | O2 | 179.2° | 180.0° |
| C5 | N3 | C4 | N4 | 66.5° | 106.7° |
| C5 | N3 | C4 | H3 | 180.0° | 179.9° |
| N3 | C5 | O2 | C6 | 131.9° | 180.0° |
| C5 | N3 | C4 | H4 | 53.8° | 14.2° |
| O1 | C5 | N3 | C4 | 0.5° | 0.0° |
| O1 | C5 | O2 | C6 | 48.9° | 0.0° |
| O1 | C5 | N3 | H3 | 179.5° | 180.0° |
| O2 | C5 | N3 | C4 | 179.8° | 180.0° |
| C5 | O2 | C6 | H61C | 49.2° | 60.0° |
| C5 | O2 | C6 | H62C | 70.8° | 59.9° |
| O2 | C5 | N3 | H3 | 0.2° | 0.0° |
| N4 | C4 | N3 | H4 | 120.3° | 120.9° |
| N4 | C4 | N3 | H3 | 113.5° | 73.3° |
| O2 | C6 | H61C | H62C | 121.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.3° |
| H17 | C17 | C16 | H16 | 0.3° | 0.2° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
| H10 | C10 | C9 | H9 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H9 | C9 | C8 | H8 | 0.4° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.4° |
| H22 | C22 | C21 | H21 | 0.1° | 0.2° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
| H4 | C4 | N3 | H3 | 126.2° | 165.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
