S8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C13 | trip | 1.14Å | 1.15Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.35Å | 1.38Å | |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.43Å | |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| N6 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.49Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C21 | N7 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.35Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.36Å | |
| C4 | N1 | sing | 1.40Å | 1.40Å | |
| C4 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.53Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N7 | H19 | sing | 1.01Å | 1.00Å | |
| N7 | H20 | sing | 1.01Å | 1.00Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C13 | C12 | 177.2° | 180.0° |
| O | C1 | C | 121.1° | 120.0° |
| O | C1 | N | 123.2° | 120.0° |
| C13 | C12 | C11 | 129.1° | 126.6° |
| C13 | C12 | C14 | 125.7° | 126.5° |
| C | C1 | N | 115.7° | 120.0° |
| C1 | C | H23 | 109.5° | 109.5° |
| C1 | C | H24 | 109.5° | 109.4° |
| C1 | C | H25 | 109.4° | 109.5° |
| C1 | N | C2 | 131.1° | 120.0° |
| C1 | N | H22 | 114.5° | 120.0° |
| C11 | C12 | C14 | 105.2° | 106.9° |
| C12 | C11 | N4 | 113.1° | 108.7° |
| C12 | C11 | H7 | 123.5° | 125.6° |
| C12 | C14 | N6 | 132.3° | 132.4° |
| C12 | C14 | N3 | 105.3° | 106.7° |
| C11 | N4 | N3 | 103.8° | 109.6° |
| N4 | C11 | H7 | 123.5° | 125.7° |
| N | C2 | C3 | 118.6° | 120.0° |
| N | C2 | C17 | 121.2° | 120.0° |
| C2 | N | H22 | 114.5° | 120.0° |
| N4 | N3 | C14 | 112.7° | 108.1° |
| N4 | N3 | C7 | 124.7° | 132.1° |
| N6 | C14 | N3 | 122.4° | 120.9° |
| C14 | N6 | C5 | 115.2° | 121.0° |
| C14 | N3 | C7 | 122.6° | 119.8° |
| C20 | C19 | C18 | 59.7° | 60.0° |
| C19 | C20 | C18 | 60.2° | 60.0° |
| C19 | C20 | C21 | 118.8° | 117.5° |
| C20 | C19 | H10 | 120.0° | 117.5° |
| C20 | C19 | H11 | 120.1° | 117.5° |
| C19 | C20 | H12 | 116.5° | 117.5° |
| C19 | C18 | C20 | 60.1° | 60.0° |
| C19 | C18 | C17 | 125.7° | 117.5° |
| C18 | C19 | H10 | 120.0° | 117.5° |
| C18 | C19 | H11 | 120.1° | 117.5° |
| C19 | C18 | H18 | 112.9° | 117.5° |
| N6 | C5 | N1 | 118.3° | 120.0° |
| N6 | C5 | C6 | 124.4° | 120.0° |
| C3 | C2 | C17 | 120.2° | 119.9° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H1 | 120.2° | 120.1° |
| C2 | C17 | C18 | 125.8° | 120.0° |
| C2 | C17 | C16 | 118.3° | 120.1° |
| N3 | C7 | C6 | 114.8° | 119.1° |
| N3 | C7 | N2 | 123.5° | 120.5° |
| C3 | C4 | N1 | 128.1° | 120.0° |
| C3 | C4 | C15 | 120.2° | 119.9° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C18 | C20 | C21 | 117.1° | 117.5° |
| C20 | C18 | C17 | 122.9° | 117.5° |
| C18 | C20 | H12 | 116.6° | 117.5° |
| C20 | C18 | H18 | 113.0° | 117.5° |
| C20 | C21 | N7 | 106.3° | 109.5° |
| C21 | C20 | H12 | 116.1° | 115.6° |
| C20 | C21 | H13 | 110.3° | 109.5° |
| C20 | C21 | H14 | 110.3° | 109.5° |
| C18 | C17 | C16 | 115.9° | 120.0° |
| C17 | C18 | H18 | 112.5° | 115.6° |
| N7 | C21 | H13 | 110.3° | 109.5° |
| N7 | C21 | H14 | 110.2° | 109.5° |
| C21 | N7 | H19 | 109.5° | 111.0° |
| C21 | N7 | H20 | 109.4° | 111.0° |
| C17 | C16 | C15 | 121.5° | 120.2° |
| C17 | C16 | H9 | 119.3° | 120.0° |
| N1 | C5 | C6 | 117.3° | 120.0° |
| C5 | N1 | C4 | 132.5° | 120.0° |
| C5 | N1 | H17 | 113.8° | 120.0° |
| C5 | C6 | C7 | 120.6° | 119.2° |
| C5 | C6 | H16 | 119.7° | 120.4° |
| C6 | C7 | N2 | 121.7° | 120.5° |
| C7 | C6 | H16 | 119.7° | 120.4° |
| C7 | N2 | C8 | 116.6° | 120.0° |
| C7 | N2 | H15 | 107.7° | 120.1° |
| N1 | C4 | C15 | 111.7° | 120.0° |
| C4 | N1 | H17 | 113.7° | 120.0° |
| C4 | C15 | C16 | 120.2° | 120.0° |
| C4 | C15 | H8 | 119.9° | 120.0° |
| N2 | C8 | C10 | 118.4° | 117.5° |
| N2 | C8 | C9 | 119.9° | 117.5° |
| N2 | C8 | H2 | 115.8° | 115.5° |
| C8 | N2 | H15 | 107.7° | 120.0° |
| C16 | C15 | H8 | 119.9° | 120.0° |
| C15 | C16 | H9 | 119.3° | 119.9° |
| C10 | C8 | C9 | 60.3° | 60.0° |
| C8 | C10 | C9 | 59.9° | 60.0° |
| C10 | C8 | H2 | 115.6° | 117.6° |
| C8 | C10 | H5 | 120.0° | 117.5° |
| C8 | C10 | H6 | 120.0° | 117.5° |
| C8 | C9 | C10 | 59.8° | 60.0° |
| C9 | C8 | H2 | 115.5° | 117.6° |
| C8 | C9 | H3 | 120.0° | 117.5° |
| C8 | C9 | H4 | 120.1° | 117.5° |
| C10 | C9 | H3 | 120.0° | 117.5° |
| C10 | C9 | H4 | 120.0° | 117.6° |
| C9 | C10 | H5 | 120.0° | 117.5° |
| C9 | C10 | H6 | 120.0° | 117.5° |
| H3 | C9 | H4 | 109.4° | 115.6° |
| H5 | C10 | H6 | 109.5° | 115.5° |
| H10 | C19 | H11 | 109.5° | 115.6° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H19 | N7 | H20 | 109.5° | 111.0° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C13 | C12 | C11 | 179.9° | 41.1° |
| N5 | C13 | C12 | C14 | 0.1° | 138.9° |
| O | C1 | C | N | 179.7° | 179.7° |
| O | C1 | N | C2 | 123.2° | 5.3° |
| O | C1 | N | H22 | 56.9° | 174.7° |
| O | C1 | C | H23 | 0.0° | 90.3° |
| O | C1 | C | H24 | 120.0° | 29.8° |
| O | C1 | C | H25 | 120.0° | 149.7° |
| C13 | C12 | C11 | C14 | 180.0° | 180.0° |
| C13 | C12 | C11 | N4 | 180.0° | 179.9° |
| C13 | C12 | C14 | N6 | 0.1° | 0.0° |
| C13 | C12 | C14 | N3 | 179.9° | 180.0° |
| C13 | C12 | C11 | H7 | 0.0° | 0.0° |
| C | C1 | N | C2 | 57.1° | 174.5° |
| C | C1 | N | H22 | 122.9° | 5.6° |
| C1 | C | H23 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C1 | N | C2 | H22 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 12.6° | 19.8° |
| C1 | N | C2 | C17 | 166.6° | 160.0° |
| N | C1 | C | H23 | 179.7° | 90.0° |
| N | C1 | C | H24 | 60.2° | 150.0° |
| N | C1 | C | H25 | 59.8° | 30.0° |
| C12 | C11 | N4 | H7 | 180.0° | 179.9° |
| C12 | C11 | N4 | N3 | 0.0° | 0.1° |
| C11 | C12 | C14 | N6 | 179.9° | 180.0° |
| C11 | C12 | C14 | N3 | 0.1° | 0.0° |
| C14 | C12 | C11 | N4 | 0.1° | 0.1° |
| C12 | C14 | N3 | N4 | 0.1° | 0.0° |
| C12 | C14 | N6 | N3 | 180.0° | 180.0° |
| C12 | C14 | N6 | C5 | 180.0° | 180.0° |
| C12 | C14 | N3 | C7 | 179.6° | 180.0° |
| C14 | C12 | C11 | H7 | 180.0° | 180.0° |
| C11 | N4 | N3 | C14 | 0.1° | 0.1° |
| C11 | N4 | N3 | C7 | 179.5° | 180.0° |
| N | C2 | C3 | C17 | 179.2° | 179.7° |
| N | C2 | C3 | C4 | 179.4° | 179.8° |
| N | C2 | C17 | C18 | 0.2° | 0.3° |
| N | C2 | C17 | C16 | 179.2° | 179.7° |
| N | C2 | C3 | H1 | 0.6° | 0.3° |
| N4 | N3 | C14 | N6 | 179.9° | 180.0° |
| N4 | N3 | C14 | C7 | 179.4° | 180.0° |
| N4 | N3 | C7 | C6 | 179.8° | 180.0° |
| N4 | N3 | C7 | N2 | 0.5° | 0.0° |
| N3 | N4 | C11 | H7 | 180.0° | 180.0° |
| N6 | C14 | N3 | C7 | 0.4° | 0.0° |
| C14 | N6 | C5 | N1 | 179.6° | 180.0° |
| C14 | N6 | C5 | C6 | 0.3° | 0.0° |
| N3 | C14 | N6 | C5 | 0.0° | 0.0° |
| C14 | N3 | C7 | C6 | 0.5° | 0.1° |
| C14 | N3 | C7 | N2 | 179.8° | 180.0° |
| C20 | C19 | C18 | H10 | 109.4° | 107.5° |
| C20 | C19 | C18 | H11 | 109.4° | 107.5° |
| C19 | C20 | C18 | C21 | 109.3° | 107.5° |
| C19 | C20 | C18 | H12 | 106.7° | 107.5° |
| C19 | C20 | C21 | H12 | 146.8° | 145.7° |
| C20 | C19 | C18 | C17 | 111.1° | 107.5° |
| C19 | C20 | C21 | N7 | 173.3° | 116.4° |
| C20 | C19 | H10 | H11 | 144.9° | 145.7° |
| C19 | C20 | C21 | H13 | 53.9° | 3.6° |
| C19 | C20 | C21 | H14 | 67.1° | 123.6° |
| C20 | C19 | C18 | H18 | 104.3° | 107.4° |
| C19 | C18 | C17 | C2 | 23.9° | 171.4° |
| C19 | C18 | C17 | H18 | 144.7° | 145.7° |
| C19 | C18 | C17 | C16 | 155.4° | 8.6° |
| C18 | C19 | H10 | H11 | 144.9° | 145.6° |
| N6 | C5 | N1 | C6 | 179.4° | 180.0° |
| N6 | C5 | C6 | C7 | 0.3° | 0.1° |
| N6 | C5 | N1 | C4 | 5.0° | 6.0° |
| N6 | C5 | C6 | H16 | 179.7° | 180.0° |
| N6 | C5 | N1 | H17 | 175.0° | 174.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | C2 | C17 | C18 | 179.4° | 180.0° |
| C3 | C2 | C17 | C16 | 0.0° | 0.0° |
| C2 | C3 | C4 | N1 | 179.9° | 180.0° |
| C2 | C3 | C4 | C15 | 0.1° | 0.0° |
| C3 | C2 | N | H22 | 167.4° | 160.3° |
| C17 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C17 | C18 | C20 | 50.7° | 120.0° |
| C2 | C17 | C18 | C16 | 179.3° | 180.0° |
| C2 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C17 | C16 | H9 | 179.7° | 180.0° |
| C2 | C17 | C18 | H18 | 168.6° | 25.7° |
| C17 | C2 | N | H22 | 13.4° | 20.0° |
| N3 | C7 | C6 | C5 | 0.1° | 0.1° |
| N3 | C7 | C6 | N2 | 179.7° | 180.0° |
| N3 | C7 | N2 | C8 | 179.8° | 176.2° |
| N3 | C7 | N2 | H15 | 58.7° | 3.9° |
| N3 | C7 | C6 | H16 | 179.9° | 180.0° |
| C3 | C4 | N1 | C5 | 8.7° | 146.1° |
| C3 | C4 | N1 | C15 | 180.0° | 180.0° |
| C3 | C4 | C15 | C16 | 0.1° | 0.0° |
| C3 | C4 | C15 | H8 | 179.9° | 180.0° |
| C3 | C4 | N1 | H17 | 171.3° | 33.8° |
| C18 | C20 | C21 | H12 | 144.1° | 145.7° |
| C20 | C18 | C17 | H18 | 140.7° | 145.7° |
| C18 | C20 | C21 | N7 | 117.5° | 175.0° |
| C20 | C18 | C17 | C16 | 130.0° | 60.0° |
| C18 | C20 | C21 | H13 | 123.0° | 65.0° |
| C18 | C20 | C21 | H14 | 2.0° | 55.0° |
| C21 | C20 | C18 | C17 | 135.3° | 145.0° |
| C20 | C21 | N7 | H13 | 119.5° | 120.0° |
| C20 | C21 | N7 | H14 | 119.5° | 120.0° |
| C21 | C20 | C19 | H10 | 2.9° | 0.0° |
| C21 | C20 | C19 | H11 | 144.2° | 145.0° |
| C20 | C21 | H13 | H14 | 121.5° | 120.0° |
| C21 | C20 | C18 | H18 | 5.2° | 0.0° |
| C20 | C21 | N7 | H19 | 180.0° | 56.0° |
| C20 | C21 | N7 | H20 | 60.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.7° | 180.0° |
| C18 | C17 | C16 | H9 | 0.4° | 0.0° |
| C17 | C18 | C19 | H10 | 139.6° | 145.0° |
| C17 | C18 | C19 | H11 | 1.7° | 0.0° |
| C17 | C18 | C20 | H12 | 8.7° | 0.0° |
| N7 | C21 | C20 | H12 | 26.6° | 29.3° |
| N7 | C21 | H13 | H14 | 121.4° | 120.0° |
| C21 | N7 | H19 | H20 | 120.0° | 124.0° |
| C17 | C16 | C15 | C4 | 0.3° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 10.7° | 154.3° |
| N1 | C5 | C6 | C7 | 179.6° | 180.0° |
| C5 | N1 | C4 | H17 | 180.0° | 180.0° |
| C5 | N1 | C4 | C15 | 171.3° | 33.9° |
| N1 | C5 | C6 | H16 | 0.4° | 0.1° |
| C5 | C6 | C7 | H16 | 180.0° | 179.9° |
| C5 | C6 | C7 | N2 | 179.8° | 179.9° |
| C6 | C5 | N1 | C4 | 175.6° | 174.0° |
| C6 | C5 | N1 | H17 | 4.4° | 6.1° |
| C6 | C7 | N2 | C8 | 0.1° | 3.8° |
| C6 | C7 | N2 | H15 | 120.9° | 176.1° |
| C7 | N2 | C8 | H15 | 121.0° | 179.9° |
| C7 | N2 | C8 | C10 | 105.4° | 157.0° |
| C7 | N2 | C8 | C9 | 175.6° | 134.4° |
| C7 | N2 | C8 | H2 | 38.3° | 11.3° |
| N2 | C7 | C6 | H16 | 0.2° | 0.0° |
| N1 | C4 | C15 | C16 | 179.9° | 180.0° |
| N1 | C4 | C3 | H1 | 0.1° | 0.0° |
| N1 | C4 | C15 | H8 | 0.1° | 0.0° |
| C4 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C4 | C3 | H1 | 179.8° | 180.0° |
| C4 | C15 | C16 | H9 | 179.7° | 180.0° |
| C15 | C4 | N1 | H17 | 8.7° | 146.2° |
| N2 | C8 | C10 | C9 | 110.2° | 107.5° |
| N2 | C8 | C10 | H2 | 143.7° | 145.0° |
| N2 | C8 | C9 | H2 | 146.2° | 145.0° |
| N2 | C8 | C9 | H3 | 1.8° | 0.0° |
| N2 | C8 | C9 | H4 | 142.9° | 145.0° |
| N2 | C8 | C10 | H5 | 140.4° | 145.0° |
| N2 | C8 | C10 | H6 | 0.7° | 0.0° |
| C10 | C8 | C9 | H2 | 106.1° | 107.5° |
| C8 | C10 | C9 | H5 | 109.4° | 107.5° |
| C8 | C10 | C9 | H6 | 109.4° | 107.5° |
| C10 | C8 | C9 | H3 | 109.4° | 107.5° |
| C10 | C8 | C9 | H4 | 109.4° | 107.6° |
| C8 | C10 | H5 | H6 | 144.8° | 145.6° |
| C10 | C8 | N2 | H15 | 15.7° | 23.1° |
| C8 | C9 | H3 | H4 | 144.9° | 145.6° |
| C9 | C8 | N2 | H15 | 54.6° | 45.5° |
| C10 | C9 | H3 | H4 | 144.8° | 145.8° |
| C9 | C10 | H5 | H6 | 144.8° | 145.7° |
| H2 | C8 | C9 | H3 | 144.4° | 145.0° |
| H2 | C8 | C9 | H4 | 3.3° | 0.0° |
| H2 | C8 | C10 | H5 | 3.3° | 0.0° |
| H2 | C8 | C10 | H6 | 144.5° | 145.0° |
| H2 | C8 | N2 | H15 | 159.3° | 168.8° |
| H3 | C9 | C10 | H5 | 141.2° | 145.0° |
| H3 | C9 | C10 | H6 | 0.0° | 0.0° |
| H4 | C9 | C10 | H5 | 0.0° | 0.1° |
| H4 | C9 | C10 | H6 | 141.1° | 145.1° |
| H8 | C15 | C16 | H9 | 0.3° | 0.0° |
| H10 | C19 | C20 | H12 | 143.7° | 145.0° |
| H10 | C19 | C18 | H18 | 5.0° | 0.1° |
| H11 | C19 | C20 | H12 | 2.5° | 0.0° |
| H11 | C19 | C18 | H18 | 146.3° | 145.1° |
| H12 | C20 | C21 | H13 | 92.9° | 149.4° |
| H12 | C20 | C21 | H14 | 146.1° | 90.7° |
| H12 | C20 | C18 | H18 | 149.2° | 145.0° |
| H13 | C21 | N7 | H19 | 60.5° | 64.0° |
| H13 | C21 | N7 | H20 | 179.5° | 60.0° |
| H14 | C21 | N7 | H19 | 60.5° | 176.0° |
| H14 | C21 | N7 | H20 | 59.5° | 60.0° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
