S4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C9 | sing | 1.38Å | 1.35Å | |
| C9 | O | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| O | C10 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.41Å | Aromatic |
| C10 | N4 | doub | 1.31Å | 1.29Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| CL | C22 | sing | 1.74Å | 1.73Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N1 | 110.8° | 108.7° |
| C6 | C7 | N2 | 106.0° | 107.2° |
| C6 | C7 | H4 | 127.0° | 126.4° |
| C7 | C6 | H17 | 124.6° | 125.7° |
| C6 | N1 | C5 | 106.6° | 109.1° |
| N1 | C6 | H17 | 124.6° | 125.7° |
| C7 | N2 | C5 | 107.1° | 107.0° |
| C7 | N2 | C8 | 131.9° | 132.6° |
| N2 | C7 | H4 | 127.0° | 126.4° |
| N1 | C5 | N2 | 109.4° | 108.0° |
| N1 | C5 | C4 | 131.5° | 132.3° |
| C5 | N2 | C8 | 121.0° | 120.4° |
| N2 | C5 | C4 | 119.1° | 119.6° |
| N2 | C8 | C2 | 121.4° | 120.6° |
| N2 | C8 | H5 | 119.3° | 119.7° |
| C5 | C4 | C3 | 119.1° | 119.3° |
| C5 | C4 | H18 | 120.4° | 120.3° |
| C8 | C2 | C3 | 118.0° | 120.3° |
| C8 | C2 | C1 | 119.2° | 119.8° |
| C2 | C8 | H5 | 119.3° | 119.7° |
| C4 | C3 | C2 | 121.5° | 119.7° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C3 | C4 | H18 | 120.4° | 120.4° |
| C3 | C2 | C1 | 122.9° | 119.9° |
| C2 | C3 | H3 | 119.2° | 120.2° |
| C2 | C1 | N | 116.4° | 109.4° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C2 | C1 | H2 | 107.7° | 109.5° |
| C | N | C1 | 116.9° | 120.0° |
| C | N | C9 | 121.5° | 120.0° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.4° |
| C1 | N | C9 | 120.3° | 120.0° |
| N | C1 | H1 | 107.7° | 109.5° |
| N | C1 | H2 | 107.7° | 109.4° |
| N | C9 | O | 115.1° | 126.3° |
| N | C9 | N3 | 132.0° | 126.2° |
| O | C9 | N3 | 113.0° | 107.4° |
| C9 | O | C10 | 102.3° | 106.3° |
| C9 | N3 | N4 | 105.5° | 109.5° |
| O | C10 | N4 | 112.6° | 107.4° |
| O | C10 | C11 | 118.4° | 126.3° |
| N3 | N4 | C10 | 106.6° | 109.4° |
| N4 | C10 | C11 | 129.0° | 126.3° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | C16 | 122.1° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C12 | C11 | C16 | 118.5° | 119.9° |
| C11 | C12 | H6 | 119.6° | 120.0° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C13 | C12 | H6 | 119.6° | 120.0° |
| C12 | C13 | H7 | 119.4° | 120.0° |
| C11 | C16 | C15 | 120.6° | 120.0° |
| C11 | C16 | H9 | 119.7° | 120.0° |
| C13 | C14 | C15 | 117.7° | 120.0° |
| C13 | C14 | C17 | 120.5° | 120.0° |
| C14 | C13 | H7 | 119.3° | 120.0° |
| C16 | C15 | C14 | 121.2° | 120.0° |
| C16 | C15 | H8 | 119.4° | 120.0° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C15 | C14 | C17 | 121.8° | 120.0° |
| C14 | C15 | H8 | 119.4° | 120.0° |
| C14 | C17 | C18 | 116.4° | 120.1° |
| C14 | C17 | C22 | 126.2° | 120.1° |
| C18 | C17 | C22 | 117.4° | 119.8° |
| C17 | C18 | C19 | 121.0° | 119.9° |
| C17 | C18 | H13 | 119.5° | 120.1° |
| C17 | C22 | CL | 120.5° | 120.1° |
| C17 | C22 | C21 | 121.8° | 119.8° |
| CL | C22 | C21 | 117.7° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H10 | 119.9° | 119.9° |
| C19 | C18 | H13 | 119.5° | 120.1° |
| C22 | C21 | C20 | 119.3° | 120.2° |
| C22 | C21 | H12 | 120.3° | 119.9° |
| C19 | C20 | C21 | 120.2° | 120.3° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C19 | C20 | H11 | 119.9° | 119.8° |
| C21 | C20 | H11 | 119.9° | 119.9° |
| C20 | C21 | H12 | 120.3° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N1 | H17 | 180.0° | 180.0° |
| C6 | C7 | N2 | H4 | 180.0° | 180.0° |
| C7 | C6 | N1 | C5 | 0.0° | 0.0° |
| C6 | C7 | N2 | C5 | 0.1° | 0.0° |
| C6 | C7 | N2 | C8 | 179.9° | 180.0° |
| N1 | C6 | C7 | N2 | 0.1° | 0.0° |
| C6 | N1 | C5 | N2 | 0.1° | 0.0° |
| C6 | N1 | C5 | C4 | 180.0° | 179.7° |
| N1 | C6 | C7 | H4 | 180.0° | 180.0° |
| C7 | N2 | C5 | N1 | 0.1° | 0.0° |
| C7 | N2 | C5 | C8 | 179.8° | 179.9° |
| C7 | N2 | C5 | C4 | 179.9° | 179.7° |
| C7 | N2 | C8 | C2 | 179.7° | 179.9° |
| C7 | N2 | C8 | H5 | 0.3° | 0.1° |
| N2 | C7 | C6 | H17 | 180.0° | 180.0° |
| N1 | C5 | N2 | C4 | 180.0° | 179.7° |
| N1 | C5 | N2 | C8 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 180.0° | 179.8° |
| C5 | N1 | C6 | H17 | 180.0° | 180.0° |
| N1 | C5 | C4 | H18 | 0.0° | 0.3° |
| C5 | N2 | C8 | C2 | 0.1° | 0.0° |
| N2 | C5 | C4 | C3 | 0.1° | 0.6° |
| C5 | N2 | C7 | H4 | 179.9° | 180.0° |
| C5 | N2 | C8 | H5 | 179.9° | 180.0° |
| N2 | C5 | C4 | H18 | 179.9° | 180.0° |
| C8 | N2 | C5 | C4 | 0.1° | 0.3° |
| N2 | C8 | C2 | H5 | 180.0° | 180.0° |
| N2 | C8 | C2 | C3 | 0.2° | 0.0° |
| N2 | C8 | C2 | C1 | 180.0° | 179.8° |
| C8 | N2 | C7 | H4 | 0.1° | 0.1° |
| C5 | C4 | C3 | H18 | 180.0° | 179.5° |
| C5 | C4 | C3 | C2 | 0.0° | 0.5° |
| C5 | C4 | C3 | H3 | 180.0° | 179.5° |
| C8 | C2 | C3 | C4 | 0.2° | 0.2° |
| C8 | C2 | C3 | C1 | 179.8° | 179.8° |
| C8 | C2 | C1 | N | 109.6° | 94.8° |
| C8 | C2 | C1 | H1 | 11.4° | 145.3° |
| C8 | C2 | C1 | H2 | 129.4° | 25.2° |
| C8 | C2 | C3 | H3 | 179.8° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 70.2° | 85.0° |
| C3 | C2 | C1 | H1 | 168.8° | 34.9° |
| C3 | C2 | C1 | H2 | 50.8° | 155.0° |
| C3 | C2 | C8 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H18 | 180.0° | 180.0° |
| C2 | C1 | N | C | 62.4° | 90.0° |
| C2 | C1 | N | H1 | 121.0° | 120.0° |
| C2 | C1 | N | H2 | 121.0° | 120.0° |
| C2 | C1 | N | C9 | 104.9° | 90.0° |
| C2 | C1 | H1 | H2 | 116.9° | 120.1° |
| C1 | C2 | C3 | H3 | 0.0° | 0.0° |
| C1 | C2 | C8 | H5 | 0.0° | 0.3° |
| C | N | C1 | C9 | 167.3° | 180.0° |
| C | N | C9 | O | 22.5° | 0.0° |
| C | N | C9 | N3 | 157.2° | 179.6° |
| C | N | C1 | H1 | 58.6° | 150.0° |
| C | N | C1 | H2 | 176.5° | 30.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| C1 | N | C9 | O | 170.7° | 180.0° |
| C1 | N | C9 | N3 | 9.6° | 0.4° |
| N | C1 | H1 | H2 | 116.8° | 120.0° |
| C1 | N | C | H14 | 180.0° | 90.0° |
| C1 | N | C | H15 | 60.0° | 150.0° |
| C1 | N | C | H16 | 60.0° | 30.0° |
| N | C9 | O | N3 | 179.8° | 179.7° |
| N | C9 | O | C10 | 179.6° | 179.7° |
| N | C9 | N3 | N4 | 179.7° | 179.7° |
| C9 | N | C1 | H1 | 134.1° | 30.0° |
| C9 | N | C1 | H2 | 16.1° | 150.0° |
| C9 | N | C | H14 | 12.8° | 90.0° |
| C9 | N | C | H15 | 107.2° | 30.0° |
| C9 | N | C | H16 | 132.9° | 150.0° |
| O | C9 | N3 | N4 | 0.0° | 0.0° |
| C9 | O | C10 | N4 | 0.3° | 0.0° |
| C9 | O | C10 | C11 | 179.2° | 180.0° |
| N3 | C9 | O | C10 | 0.2° | 0.0° |
| C9 | N3 | N4 | C10 | 0.2° | 0.0° |
| O | C10 | N4 | N3 | 0.3° | 0.0° |
| O | C10 | N4 | C11 | 178.8° | 180.0° |
| O | C10 | C11 | C12 | 9.5° | 0.3° |
| O | C10 | C11 | C16 | 171.5° | 180.0° |
| N3 | N4 | C10 | C11 | 179.1° | 180.0° |
| N4 | C10 | C11 | C12 | 169.2° | 179.7° |
| N4 | C10 | C11 | C16 | 9.8° | 0.0° |
| C10 | C11 | C12 | C16 | 179.0° | 179.8° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C16 | C15 | 179.3° | 179.7° |
| C10 | C11 | C12 | H6 | 0.5° | 0.0° |
| C10 | C11 | C16 | H9 | 0.6° | 0.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C16 | C15 | 0.4° | 0.6° |
| C11 | C12 | C13 | H7 | 179.8° | 180.0° |
| C12 | C11 | C16 | H9 | 179.6° | 179.7° |
| C13 | C12 | C11 | C16 | 0.5° | 0.2° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | C17 | 179.4° | 180.0° |
| C11 | C16 | C15 | H9 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C16 | C11 | C12 | H6 | 179.5° | 179.8° |
| C11 | C16 | C15 | H8 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | C17 | 179.2° | 180.0° |
| C13 | C14 | C17 | C18 | 57.4° | 130.0° |
| C13 | C14 | C17 | C22 | 122.6° | 50.6° |
| C14 | C13 | C12 | H6 | 179.8° | 179.9° |
| C13 | C14 | C15 | H8 | 179.6° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | C17 | 179.5° | 179.7° |
| C15 | C14 | C17 | C18 | 121.8° | 50.0° |
| C15 | C14 | C17 | C22 | 58.2° | 129.4° |
| C15 | C14 | C13 | H7 | 179.8° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 179.7° |
| C14 | C17 | C18 | C22 | 180.0° | 179.4° |
| C14 | C17 | C22 | CL | 0.1° | 0.3° |
| C14 | C17 | C18 | C19 | 179.9° | 180.0° |
| C14 | C17 | C22 | C21 | 180.0° | 179.7° |
| C17 | C14 | C13 | H7 | 0.6° | 0.1° |
| C17 | C14 | C15 | H8 | 0.4° | 0.0° |
| C14 | C17 | C18 | H13 | 0.1° | 0.5° |
| C18 | C17 | C22 | CL | 179.9° | 179.7° |
| C17 | C18 | C19 | H13 | 180.0° | 179.5° |
| C18 | C17 | C22 | C21 | 0.0° | 0.3° |
| C17 | C18 | C19 | C20 | 0.2° | 0.6° |
| C17 | C18 | C19 | H10 | 179.9° | 179.8° |
| C17 | C22 | CL | C21 | 179.9° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.5° |
| C17 | C22 | C21 | C20 | 0.0° | 0.1° |
| C17 | C22 | C21 | H12 | 180.0° | 180.0° |
| C22 | C17 | C18 | H13 | 179.9° | 180.0° |
| CL | C22 | C21 | C20 | 179.9° | 180.0° |
| CL | C22 | C21 | H12 | 0.1° | 0.0° |
| C18 | C19 | C20 | H10 | 180.0° | 179.6° |
| C18 | C19 | C20 | C21 | 0.1° | 0.4° |
| C18 | C19 | C20 | H11 | 179.9° | 179.8° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C22 | C21 | C20 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | H12 | 179.9° | 180.0° |
| C20 | C19 | C18 | H13 | 179.8° | 179.9° |
| C21 | C20 | C19 | H10 | 179.9° | 180.0° |
| H3 | C3 | C4 | H18 | 0.0° | 0.0° |
| H4 | C7 | C6 | H17 | 0.0° | 0.0° |
| H6 | C12 | C13 | H7 | 0.2° | 0.0° |
| H8 | C15 | C16 | H9 | 0.1° | 0.0° |
| H10 | C19 | C20 | H11 | 0.1° | 0.1° |
| H10 | C19 | C18 | H13 | 0.1° | 0.3° |
| H11 | C20 | C21 | H12 | 0.0° | 0.1° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
