8DY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N4 | sing | 1.40Å | 1.42Å | |
| N4 | C15 | sing | 1.35Å | 1.35Å | |
| O2 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | sing | 1.48Å | 1.51Å | |
| C14 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| N3 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.34Å | |
| C13 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C5 | S | sing | 1.76Å | 1.77Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.46Å | |
| S | O | doub | 1.42Å | 1.45Å | |
| S | C1 | sing | 1.81Å | 1.81Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | 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 | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.8° | 120.2° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C20 | C19 | H10 | 120.1° | 119.9° |
| C19 | C20 | H11 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.1° |
| C19 | C18 | H9 | 119.8° | 119.9° |
| C18 | C19 | H10 | 120.1° | 120.0° |
| C20 | C21 | C16 | 120.0° | 119.9° |
| C21 | C20 | H11 | 119.8° | 120.0° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| C18 | C17 | C16 | 119.9° | 119.9° |
| C18 | C17 | H8 | 120.0° | 120.0° |
| C17 | C18 | H9 | 119.8° | 120.0° |
| C21 | C16 | C17 | 119.5° | 119.9° |
| C21 | C16 | N4 | 121.3° | 120.1° |
| C16 | C21 | H12 | 120.0° | 120.0° |
| C17 | C16 | N4 | 119.2° | 120.1° |
| C16 | C17 | H8 | 120.0° | 120.1° |
| C16 | N4 | C15 | 126.7° | 120.0° |
| C16 | N4 | H26 | 116.6° | 120.0° |
| N4 | C15 | O2 | 123.0° | 120.0° |
| N4 | C15 | C14 | 116.5° | 120.0° |
| C15 | N4 | H26 | 116.6° | 120.0° |
| O2 | C15 | C14 | 120.5° | 120.0° |
| C15 | C14 | N3 | 115.3° | 120.1° |
| C15 | C14 | C13 | 123.7° | 120.1° |
| N3 | C14 | C13 | 121.0° | 119.7° |
| C14 | N3 | C11 | 118.6° | 120.0° |
| C14 | C13 | N2 | 122.9° | 120.1° |
| C14 | C13 | N1 | 119.6° | 119.9° |
| N3 | C11 | C8 | 117.1° | 119.9° |
| N3 | C11 | C12 | 120.0° | 120.1° |
| N2 | C13 | N1 | 117.6° | 120.0° |
| C13 | N2 | H24 | 109.5° | 120.0° |
| C13 | N2 | H25 | 109.4° | 119.9° |
| C13 | N1 | C12 | 118.5° | 120.1° |
| C10 | C9 | C8 | 121.3° | 119.9° |
| C9 | C10 | C5 | 119.2° | 120.2° |
| C9 | C10 | H17 | 120.4° | 119.9° |
| C10 | C9 | H23 | 119.3° | 120.1° |
| C9 | C8 | C11 | 121.2° | 120.2° |
| C9 | C8 | C7 | 118.0° | 119.7° |
| C8 | C9 | H23 | 119.3° | 120.1° |
| C8 | C11 | C12 | 122.8° | 120.0° |
| C11 | C8 | C7 | 120.8° | 120.1° |
| C11 | C12 | N1 | 122.4° | 120.2° |
| C11 | C12 | H7 | 118.8° | 119.9° |
| C10 | C5 | S | 119.4° | 119.9° |
| C10 | C5 | C6 | 120.7° | 120.2° |
| C5 | C10 | H17 | 120.4° | 119.9° |
| N1 | C12 | H7 | 118.8° | 119.9° |
| C8 | C7 | C6 | 121.3° | 119.9° |
| C8 | C7 | H22 | 119.3° | 120.1° |
| O1 | S | C5 | 108.6° | 104.2° |
| O1 | S | O | 118.7° | 121.0° |
| O1 | S | C1 | 108.5° | 110.5° |
| S | C5 | C6 | 119.9° | 119.8° |
| C5 | S | O | 107.7° | 104.3° |
| C5 | S | C1 | 104.6° | 104.5° |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C5 | C6 | H21 | 120.3° | 120.0° |
| C7 | C6 | H21 | 120.3° | 119.9° |
| C6 | C7 | H22 | 119.3° | 120.0° |
| C4 | N | C2 | 112.3° | 111.0° |
| C4 | N | C3 | 110.0° | 111.0° |
| N | C4 | H18 | 109.5° | 109.4° |
| N | C4 | H19 | 109.5° | 109.5° |
| N | C4 | H20 | 109.4° | 109.5° |
| O | S | C1 | 107.9° | 110.6° |
| S | C1 | C2 | 114.3° | 109.5° |
| S | C1 | C | 111.8° | 109.5° |
| S | C1 | H1 | 104.8° | 109.5° |
| C1 | C2 | N | 112.2° | 109.5° |
| C2 | C1 | C | 110.6° | 109.5° |
| C2 | C1 | H1 | 107.1° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C1 | C2 | H3 | 108.8° | 109.5° |
| C2 | N | C3 | 112.8° | 111.0° |
| N | C2 | H2 | 108.8° | 109.4° |
| N | C2 | H3 | 108.8° | 109.5° |
| C | C1 | H1 | 107.6° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| N | C3 | H4 | 109.5° | 109.5° |
| N | C3 | H5 | 109.5° | 109.5° |
| N | C3 | H6 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H14 | C | H15 | 109.4° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H18 | C4 | H19 | 109.5° | 109.4° |
| H18 | C4 | H20 | 109.5° | 109.5° |
| H19 | C4 | H20 | 109.5° | 109.5° |
| H24 | N2 | H25 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H10 | 180.0° | 179.7° |
| C19 | C20 | C21 | H11 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C21 | C16 | 0.3° | 0.5° |
| C20 | C19 | C18 | H9 | 179.8° | 180.0° |
| C19 | C20 | C21 | H12 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | H8 | 179.8° | 180.0° |
| C18 | C19 | C20 | H11 | 179.8° | 180.0° |
| C20 | C21 | C16 | H12 | 180.0° | 179.5° |
| C20 | C21 | C16 | C17 | 0.8° | 0.5° |
| C20 | C21 | C16 | N4 | 177.1° | 179.8° |
| C21 | C20 | C19 | H10 | 179.8° | 180.0° |
| C18 | C17 | C16 | C21 | 0.7° | 0.2° |
| C18 | C17 | C16 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | N4 | 177.1° | 180.0° |
| C17 | C18 | C19 | H10 | 179.8° | 179.7° |
| C21 | C16 | C17 | N4 | 177.8° | 179.8° |
| C21 | C16 | N4 | C15 | 13.3° | 35.4° |
| C21 | C16 | C17 | H8 | 179.3° | 179.7° |
| C16 | C21 | C20 | H11 | 179.7° | 179.7° |
| C21 | C16 | N4 | H26 | 166.7° | 144.7° |
| C17 | C16 | N4 | C15 | 164.5° | 144.8° |
| C16 | C17 | C18 | H9 | 179.8° | 180.0° |
| C17 | C16 | C21 | H12 | 179.3° | 180.0° |
| C17 | C16 | N4 | H26 | 15.5° | 35.1° |
| C16 | N4 | C15 | H26 | 180.0° | 179.9° |
| C16 | N4 | C15 | O2 | 1.5° | 4.4° |
| C16 | N4 | C15 | C14 | 179.0° | 175.5° |
| N4 | C16 | C17 | H8 | 2.9° | 0.0° |
| N4 | C16 | C21 | H12 | 2.9° | 0.2° |
| N4 | C15 | O2 | C14 | 179.5° | 179.9° |
| N4 | C15 | C14 | N3 | 28.7° | 5.3° |
| N4 | C15 | C14 | C13 | 154.2° | 174.6° |
| O2 | C15 | C14 | N3 | 151.8° | 174.6° |
| O2 | C15 | C14 | C13 | 25.4° | 5.5° |
| O2 | C15 | N4 | H26 | 178.5° | 175.6° |
| C15 | C14 | N3 | C13 | 177.2° | 179.9° |
| C15 | C14 | N3 | C11 | 176.3° | 180.0° |
| C15 | C14 | C13 | N2 | 3.1° | 0.0° |
| C15 | C14 | C13 | N1 | 176.9° | 179.8° |
| C14 | C15 | N4 | H26 | 1.0° | 4.4° |
| N3 | C14 | C13 | N2 | 179.9° | 180.0° |
| N3 | C14 | C13 | N1 | 0.1° | 0.2° |
| C14 | N3 | C11 | C8 | 174.2° | 180.0° |
| C14 | N3 | C11 | C12 | 1.3° | 0.3° |
| C13 | C14 | N3 | C11 | 0.9° | 0.1° |
| C14 | C13 | N2 | N1 | 180.0° | 179.8° |
| C14 | C13 | N1 | C12 | 0.3° | 0.2° |
| C14 | C13 | N2 | H24 | 180.0° | 174.5° |
| C14 | C13 | N2 | H25 | 60.0° | 5.6° |
| N3 | C11 | C8 | C9 | 24.4° | 5.6° |
| N3 | C11 | C8 | C12 | 175.4° | 179.7° |
| N3 | C11 | C12 | N1 | 1.0° | 0.3° |
| N3 | C11 | C8 | C7 | 154.7° | 174.7° |
| N3 | C11 | C12 | H7 | 179.0° | 179.7° |
| N2 | C13 | N1 | C12 | 179.8° | 180.0° |
| C13 | N2 | H24 | H25 | 120.0° | 180.0° |
| C13 | N1 | C12 | C11 | 0.2° | 0.0° |
| C13 | N1 | C12 | H7 | 179.8° | 180.0° |
| N1 | C13 | N2 | H24 | 0.0° | 5.3° |
| N1 | C13 | N2 | H25 | 120.0° | 174.7° |
| C10 | C9 | C8 | H23 | 180.0° | 179.5° |
| C10 | C9 | C8 | C11 | 178.9° | 179.7° |
| C9 | C10 | C5 | H17 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.2° | 0.5° |
| C9 | C10 | C5 | S | 178.6° | 179.7° |
| C9 | C10 | C5 | C6 | 0.1° | 0.3° |
| C9 | C8 | C11 | C7 | 179.1° | 179.7° |
| C9 | C8 | C11 | C12 | 160.2° | 174.7° |
| C8 | C9 | C10 | C5 | 0.1° | 0.5° |
| C9 | C8 | C7 | C6 | 0.4° | 0.3° |
| C8 | C9 | C10 | H17 | 179.9° | 179.7° |
| C9 | C8 | C7 | H22 | 179.6° | 179.8° |
| C8 | C11 | C12 | N1 | 174.3° | 180.0° |
| C11 | C8 | C7 | C6 | 178.7° | 180.0° |
| C8 | C11 | C12 | H7 | 5.7° | 0.0° |
| C11 | C8 | C7 | H22 | 1.3° | 0.1° |
| C11 | C8 | C9 | H23 | 1.1° | 0.2° |
| C11 | C12 | N1 | H7 | 180.0° | 179.9° |
| C12 | C11 | C8 | C7 | 20.7° | 5.0° |
| C10 | C5 | S | O1 | 0.7° | 26.1° |
| C10 | C5 | S | C6 | 178.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C10 | C5 | S | O | 128.9° | 154.0° |
| C10 | C5 | S | C1 | 116.4° | 90.0° |
| C10 | C5 | C6 | H21 | 179.9° | 180.0° |
| C5 | C10 | C9 | H23 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H22 | 180.0° | 179.9° |
| C8 | C7 | C6 | H21 | 179.6° | 180.0° |
| C7 | C8 | C9 | H23 | 179.8° | 180.0° |
| O1 | S | C5 | O | 129.7° | 127.8° |
| O1 | S | C5 | C1 | 115.7° | 116.1° |
| O1 | S | C5 | C6 | 179.5° | 153.9° |
| O1 | S | O | C1 | 123.8° | 131.5° |
| O1 | S | C1 | C2 | 18.8° | 68.4° |
| O1 | S | C1 | C | 145.5° | 171.6° |
| O1 | S | C1 | H1 | 98.1° | 51.6° |
| S | C5 | C6 | C7 | 178.8° | 180.0° |
| C5 | S | O | C1 | 112.5° | 111.8° |
| C5 | S | C1 | C2 | 134.6° | 180.0° |
| C5 | S | C1 | C | 98.7° | 60.0° |
| C5 | S | C1 | H1 | 17.6° | 60.0° |
| S | C5 | C10 | H17 | 1.4° | 0.1° |
| S | C5 | C6 | H21 | 1.1° | 0.0° |
| C5 | C6 | C7 | H21 | 180.0° | 179.9° |
| C6 | C5 | S | O | 49.8° | 26.1° |
| C6 | C5 | S | C1 | 64.8° | 90.0° |
| C6 | C5 | C10 | H17 | 179.9° | 179.9° |
| C5 | C6 | C7 | H22 | 179.6° | 179.9° |
| C4 | N | C2 | C1 | 116.0° | 170.0° |
| C4 | N | C2 | C3 | 125.1° | 123.9° |
| C4 | N | C2 | H2 | 123.6° | 70.0° |
| C4 | N | C2 | H3 | 4.4° | 50.0° |
| C4 | N | C3 | H4 | 180.0° | 63.9° |
| C4 | N | C3 | H5 | 60.0° | 56.1° |
| C4 | N | C3 | H6 | 60.0° | 176.1° |
| N | C4 | H18 | H19 | 120.0° | 119.9° |
| N | C4 | H18 | H20 | 120.0° | 120.1° |
| N | C4 | H19 | H20 | 120.0° | 120.0° |
| O | S | C1 | C2 | 110.9° | 68.4° |
| O | S | C1 | C | 15.8° | 51.6° |
| O | S | C1 | H1 | 132.1° | 171.6° |
| S | C1 | C2 | C | 127.3° | 120.0° |
| S | C1 | C2 | H1 | 115.6° | 120.0° |
| S | C1 | C2 | N | 160.1° | 60.0° |
| S | C1 | C | H1 | 114.6° | 120.0° |
| S | C1 | C2 | H2 | 79.5° | 180.0° |
| S | C1 | C2 | H3 | 39.7° | 60.0° |
| S | C1 | C | H14 | 180.0° | 60.0° |
| S | C1 | C | H15 | 60.0° | 60.0° |
| S | C1 | C | H16 | 60.0° | 180.0° |
| C1 | C2 | N | H2 | 120.4° | 120.0° |
| C1 | C2 | N | H3 | 120.4° | 120.0° |
| C2 | C1 | C | H1 | 116.7° | 120.0° |
| C1 | C2 | N | C3 | 119.0° | 66.0° |
| C1 | C2 | H2 | H3 | 118.7° | 120.0° |
| C2 | C1 | C | H14 | 51.3° | 180.0° |
| C2 | C1 | C | H15 | 171.3° | 60.0° |
| C2 | C1 | C | H16 | 68.7° | 59.9° |
| N | C2 | C1 | C | 72.5° | 180.0° |
| N | C2 | C1 | H1 | 44.5° | 60.0° |
| N | C2 | H2 | H3 | 118.8° | 120.0° |
| C2 | N | C3 | H4 | 53.7° | 60.0° |
| C2 | N | C3 | H5 | 66.3° | 180.0° |
| C2 | N | C3 | H6 | 173.7° | 60.0° |
| C2 | N | C4 | H18 | 180.0° | 60.0° |
| C2 | N | C4 | H19 | 60.0° | 180.0° |
| C2 | N | C4 | H20 | 60.0° | 60.0° |
| C | C1 | C2 | H2 | 47.9° | 60.0° |
| C | C1 | C2 | H3 | 167.1° | 60.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.1° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C3 | N | C2 | H2 | 1.4° | 54.0° |
| C3 | N | C2 | H3 | 120.7° | 173.9° |
| N | C3 | H4 | H5 | 120.0° | 120.0° |
| N | C3 | H4 | H6 | 120.0° | 120.0° |
| N | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | N | C4 | H18 | 53.4° | 176.0° |
| C3 | N | C4 | H19 | 66.6° | 56.1° |
| C3 | N | C4 | H20 | 173.4° | 63.9° |
| H1 | C1 | C2 | H2 | 164.9° | 60.0° |
| H1 | C1 | C2 | H3 | 75.9° | 180.0° |
| H1 | C1 | C | H14 | 65.4° | 60.1° |
| H1 | C1 | C | H15 | 54.5° | 180.0° |
| H1 | C1 | C | H16 | 174.6° | 60.0° |
| H4 | C3 | H5 | H6 | 120.0° | 119.9° |
| H8 | C17 | C18 | H9 | 0.3° | 0.1° |
| H9 | C18 | C19 | H10 | 0.2° | 0.2° |
| H10 | C19 | C20 | H11 | 0.2° | 0.3° |
| H11 | C20 | C21 | H12 | 0.2° | 0.2° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H17 | C10 | C9 | H23 | 0.1° | 0.2° |
| H18 | C4 | H19 | H20 | 120.0° | 120.0° |
| H21 | C6 | C7 | H22 | 0.4° | 0.1° |
