M8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C9 | sing | 1.53Å | 1.53Å | |
| C14 | C3 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C3 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.47Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.42Å | 1.48Å | Aromatic |
| C4 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C7 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| C | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C | N | doub | 1.34Å | 1.35Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.34Å | |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | H1 | sing | 1.01Å | 1.00Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 116.0° | 109.5° |
| C13 | C11 | H24 | 107.8° | 109.5° |
| C13 | C11 | H25 | 107.8° | 109.5° |
| C11 | C13 | H26 | 109.5° | 109.5° |
| C11 | C13 | H27 | 109.5° | 109.5° |
| C11 | C13 | H28 | 109.5° | 109.4° |
| C11 | C12 | C9 | 108.2° | 109.5° |
| C11 | C12 | H22 | 109.8° | 109.4° |
| C11 | C12 | H23 | 109.8° | 109.4° |
| C12 | C11 | H24 | 107.8° | 109.4° |
| C12 | C11 | H25 | 107.8° | 109.4° |
| C12 | C9 | C10 | 114.3° | 109.5° |
| C12 | C9 | H20 | 108.3° | 109.4° |
| C12 | C9 | H21 | 108.3° | 109.5° |
| C9 | C12 | H22 | 109.8° | 109.5° |
| C9 | C12 | H23 | 109.8° | 109.5° |
| C3 | C14 | C15 | 115.1° | 109.5° |
| C14 | C3 | C5 | 120.7° | 120.2° |
| C14 | C3 | C1 | 120.4° | 120.2° |
| C3 | C14 | H10 | 108.0° | 109.5° |
| C3 | C14 | H11 | 108.0° | 109.5° |
| C14 | C15 | C17 | 119.5° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C15 | C14 | H10 | 108.0° | 109.5° |
| C15 | C14 | H11 | 108.0° | 109.5° |
| C9 | C10 | C7 | 113.8° | 109.5° |
| C9 | C10 | H18 | 108.4° | 109.5° |
| C9 | C10 | H19 | 108.4° | 109.5° |
| C10 | C9 | H20 | 108.2° | 109.5° |
| C10 | C9 | H21 | 108.3° | 109.5° |
| C5 | C3 | C1 | 118.8° | 119.6° |
| C3 | C5 | C4 | 121.8° | 120.9° |
| C3 | C5 | H12 | 119.1° | 119.6° |
| C3 | C1 | C8 | 123.3° | 121.3° |
| C3 | C1 | C | 116.6° | 119.6° |
| C15 | C17 | C19 | 120.4° | 119.9° |
| C17 | C15 | C16 | 120.9° | 120.0° |
| C15 | C17 | H9 | 119.8° | 120.0° |
| C17 | C19 | C20 | 118.8° | 120.1° |
| C17 | C19 | H8 | 120.6° | 119.9° |
| C19 | C17 | H9 | 119.8° | 120.0° |
| C5 | C4 | C2 | 121.5° | 121.0° |
| C4 | C5 | H12 | 119.1° | 119.5° |
| C5 | C4 | H13 | 119.2° | 119.5° |
| C15 | C16 | C18 | 119.0° | 120.0° |
| C15 | C16 | H6 | 120.5° | 120.0° |
| C1 | C8 | C7 | 120.3° | 118.3° |
| C8 | C1 | C | 120.1° | 119.1° |
| C1 | C8 | H15 | 119.8° | 120.9° |
| C8 | C7 | C10 | 118.3° | 120.0° |
| C8 | C7 | C6 | 117.9° | 119.9° |
| C7 | C8 | H15 | 119.8° | 120.9° |
| C1 | C | C2 | 121.0° | 119.1° |
| C1 | C | N | 117.8° | 119.9° |
| C4 | C2 | C | 120.2° | 119.8° |
| C2 | C4 | H13 | 119.3° | 119.5° |
| C4 | C2 | H14 | 119.9° | 120.1° |
| C10 | C7 | C6 | 123.8° | 120.0° |
| C7 | C10 | H18 | 108.4° | 109.5° |
| C7 | C10 | H19 | 108.4° | 109.5° |
| C19 | C20 | C18 | 121.0° | 120.0° |
| C19 | C20 | H7 | 119.5° | 120.0° |
| C20 | C19 | H8 | 120.6° | 120.0° |
| C7 | C6 | N | 120.9° | 121.5° |
| C7 | C6 | N1 | 123.2° | 119.3° |
| C2 | C | N | 121.1° | 121.0° |
| C | C2 | H14 | 119.9° | 120.2° |
| C | N | C6 | 123.0° | 121.3° |
| C16 | C18 | C20 | 119.9° | 120.0° |
| C16 | C18 | C21 | 119.8° | 120.0° |
| C18 | C16 | H6 | 120.5° | 120.0° |
| N | C6 | N1 | 115.9° | 119.2° |
| C6 | N1 | H16 | 109.5° | 120.0° |
| C6 | N1 | H17 | 109.5° | 120.1° |
| C20 | C18 | C21 | 120.3° | 120.0° |
| C18 | C20 | H7 | 119.5° | 120.0° |
| C18 | C21 | N2 | 105.4° | 109.5° |
| C18 | C21 | H4 | 110.5° | 109.5° |
| C18 | C21 | H5 | 110.5° | 109.4° |
| C21 | N2 | H1 | 109.5° | 111.0° |
| C21 | N2 | H2 | 109.5° | 111.0° |
| N2 | C21 | H4 | 110.5° | 109.5° |
| N2 | C21 | H5 | 110.5° | 109.5° |
| H1 | N2 | H2 | 109.5° | 111.0° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H16 | N1 | H17 | 109.4° | 119.9° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| H20 | C9 | H21 | 109.5° | 109.4° |
| H22 | C12 | H23 | 109.4° | 109.4° |
| H24 | C11 | H25 | 109.5° | 109.5° |
| H26 | C13 | H27 | 109.5° | 109.5° |
| H26 | C13 | H28 | 109.4° | 109.4° |
| H27 | C13 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C12 | H24 | 121.0° | 120.0° |
| C13 | C11 | C12 | H25 | 120.9° | 120.0° |
| C13 | C11 | C12 | C9 | 174.9° | 180.0° |
| C13 | C11 | C12 | H22 | 65.3° | 59.9° |
| C13 | C11 | C12 | H23 | 55.1° | 60.0° |
| C13 | C11 | H24 | H25 | 117.0° | 120.0° |
| C11 | C13 | H26 | H27 | 120.0° | 120.0° |
| C11 | C13 | H26 | H28 | 120.0° | 119.9° |
| C11 | C13 | H27 | H28 | 120.0° | 120.0° |
| C11 | C12 | C9 | H22 | 119.8° | 120.0° |
| C11 | C12 | C9 | H23 | 119.8° | 120.0° |
| C11 | C12 | C9 | C10 | 166.3° | 180.0° |
| C11 | C12 | C9 | H20 | 45.6° | 60.0° |
| C11 | C12 | C9 | H21 | 73.0° | 60.0° |
| C11 | C12 | H22 | H23 | 120.6° | 119.9° |
| C12 | C11 | H24 | H25 | 117.0° | 119.9° |
| C12 | C11 | C13 | H26 | 180.0° | 180.0° |
| C12 | C11 | C13 | H27 | 60.0° | 60.0° |
| C12 | C11 | C13 | H28 | 60.0° | 60.1° |
| C12 | C9 | C10 | H20 | 120.7° | 120.0° |
| C12 | C9 | C10 | H21 | 120.7° | 120.0° |
| C12 | C9 | C10 | C7 | 71.0° | 180.0° |
| C12 | C9 | C10 | H18 | 168.4° | 60.0° |
| C12 | C9 | C10 | H19 | 49.6° | 60.0° |
| C12 | C9 | H20 | H21 | 117.8° | 119.9° |
| C9 | C12 | H22 | H23 | 120.6° | 120.0° |
| C9 | C12 | C11 | H24 | 53.9° | 60.0° |
| C9 | C12 | C11 | H25 | 64.2° | 60.0° |
| C3 | C14 | C15 | H10 | 120.8° | 120.0° |
| C3 | C14 | C15 | H11 | 120.8° | 120.0° |
| C14 | C3 | C5 | C1 | 176.6° | 179.8° |
| C3 | C14 | C15 | C17 | 122.7° | 90.0° |
| C14 | C3 | C5 | C4 | 178.3° | 180.0° |
| C3 | C14 | C15 | C16 | 58.8° | 89.8° |
| C14 | C3 | C1 | C8 | 3.1° | 0.1° |
| C14 | C3 | C1 | C | 178.5° | 179.8° |
| C3 | C14 | H10 | H11 | 117.5° | 120.0° |
| C14 | C3 | C5 | H12 | 1.7° | 0.1° |
| C15 | C14 | C3 | C5 | 107.5° | 95.0° |
| C15 | C14 | C3 | C1 | 76.0° | 84.7° |
| C14 | C15 | C17 | C16 | 178.5° | 179.8° |
| C14 | C15 | C17 | C19 | 179.0° | 180.0° |
| C14 | C15 | C16 | C18 | 179.1° | 179.7° |
| C14 | C15 | C16 | H6 | 0.9° | 0.2° |
| C14 | C15 | C17 | H9 | 1.0° | 0.2° |
| C15 | C14 | H10 | H11 | 117.4° | 120.0° |
| C9 | C10 | C7 | C8 | 103.0° | 100.0° |
| C9 | C10 | C7 | H18 | 120.6° | 120.0° |
| C9 | C10 | C7 | H19 | 120.6° | 120.1° |
| C9 | C10 | C7 | C6 | 76.9° | 80.0° |
| C9 | C10 | H18 | H19 | 118.0° | 120.0° |
| C10 | C9 | H20 | H21 | 117.8° | 120.1° |
| C10 | C9 | C12 | H22 | 73.9° | 60.0° |
| C10 | C9 | C12 | H23 | 46.5° | 60.0° |
| C3 | C5 | C4 | H12 | 180.0° | 179.9° |
| C5 | C3 | C1 | C8 | 179.7° | 179.8° |
| C5 | C3 | C1 | C | 1.8° | 0.5° |
| C3 | C5 | C4 | C2 | 0.1° | 0.1° |
| C5 | C3 | C14 | H10 | 131.7° | 145.0° |
| C5 | C3 | C14 | H11 | 13.4° | 25.0° |
| C3 | C5 | C4 | H13 | 179.9° | 180.0° |
| C1 | C3 | C5 | C4 | 1.7° | 0.2° |
| C3 | C1 | C8 | C | 178.4° | 179.7° |
| C3 | C1 | C8 | C7 | 179.4° | 180.0° |
| C3 | C1 | C | C2 | 0.5° | 0.5° |
| C3 | C1 | C | N | 179.4° | 179.8° |
| C1 | C3 | C14 | H10 | 44.8° | 35.3° |
| C1 | C3 | C14 | H11 | 163.2° | 155.3° |
| C1 | C3 | C5 | H12 | 178.3° | 179.7° |
| C3 | C1 | C8 | H15 | 0.6° | 0.1° |
| C15 | C17 | C19 | H9 | 180.0° | 179.8° |
| C15 | C17 | C19 | C20 | 0.5° | 0.2° |
| C17 | C15 | C16 | C18 | 0.6° | 0.1° |
| C17 | C15 | C16 | H6 | 179.3° | 180.0° |
| C15 | C17 | C19 | H8 | 179.5° | 179.8° |
| C17 | C15 | C14 | H10 | 1.9° | 150.0° |
| C17 | C15 | C14 | H11 | 116.5° | 30.1° |
| C19 | C17 | C15 | C16 | 0.5° | 0.2° |
| C17 | C19 | C20 | H8 | 180.0° | 180.0° |
| C17 | C19 | C20 | C18 | 1.4° | 0.0° |
| C17 | C19 | C20 | H7 | 178.6° | 180.0° |
| C5 | C4 | C2 | H13 | 180.0° | 179.9° |
| C5 | C4 | C2 | C | 1.4° | 0.0° |
| C5 | C4 | C2 | H14 | 178.6° | 179.9° |
| C15 | C16 | C18 | H6 | 180.0° | 179.9° |
| C15 | C16 | C18 | C20 | 0.2° | 0.3° |
| C15 | C16 | C18 | C21 | 178.1° | 179.9° |
| C16 | C15 | C17 | H9 | 179.5° | 180.0° |
| C16 | C15 | C14 | H10 | 179.6° | 30.2° |
| C16 | C15 | C14 | H11 | 62.0° | 150.1° |
| C1 | C8 | C7 | H15 | 180.0° | 180.0° |
| C1 | C8 | C7 | C10 | 179.9° | 180.0° |
| C1 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C1 | C | C2 | 179.0° | 179.8° |
| C8 | C1 | C | N | 2.1° | 0.5° |
| C7 | C8 | C1 | C | 1.0° | 0.2° |
| C8 | C7 | C10 | C6 | 179.8° | 180.0° |
| C8 | C7 | C6 | N | 0.1° | 0.1° |
| C8 | C7 | C6 | N1 | 178.2° | 180.0° |
| C8 | C7 | C10 | H18 | 136.4° | 140.0° |
| C8 | C7 | C10 | H19 | 17.6° | 20.0° |
| C1 | C | C2 | C4 | 1.1° | 0.2° |
| C1 | C | C2 | N | 178.9° | 179.3° |
| C1 | C | N | C6 | 2.1° | 0.5° |
| C1 | C | C2 | H14 | 178.9° | 179.8° |
| C | C1 | C8 | H15 | 179.0° | 179.8° |
| C4 | C2 | C | H14 | 180.0° | 180.0° |
| C4 | C2 | C | N | 177.8° | 179.5° |
| C2 | C4 | C5 | H12 | 179.9° | 179.9° |
| C10 | C7 | C6 | N | 180.0° | 180.0° |
| C10 | C7 | C6 | N1 | 2.0° | 0.0° |
| C10 | C7 | C8 | H15 | 0.1° | 0.0° |
| C7 | C10 | H18 | H19 | 118.0° | 120.0° |
| C7 | C10 | C9 | H20 | 49.7° | 60.0° |
| C7 | C10 | C9 | H21 | 168.3° | 60.0° |
| C19 | C20 | C18 | C16 | 1.3° | 0.2° |
| C19 | C20 | C18 | H7 | 180.0° | 180.0° |
| C19 | C20 | C18 | C21 | 179.1° | 180.0° |
| C20 | C19 | C17 | H9 | 179.5° | 180.0° |
| C7 | C6 | N | C | 1.0° | 0.2° |
| C7 | C6 | N | N1 | 178.2° | 180.0° |
| C6 | C7 | C8 | H15 | 179.9° | 180.0° |
| C7 | C6 | N1 | H16 | 178.1° | 0.0° |
| C7 | C6 | N1 | H17 | 61.9° | 179.9° |
| C6 | C7 | C10 | H18 | 43.8° | 39.9° |
| C6 | C7 | C10 | H19 | 162.5° | 159.9° |
| C2 | C | N | C6 | 179.0° | 179.8° |
| C | C2 | C4 | H13 | 178.6° | 180.0° |
| C | N | C6 | N1 | 177.1° | 179.8° |
| N | C | C2 | H14 | 2.2° | 0.5° |
| C16 | C18 | C20 | C21 | 177.9° | 179.7° |
| C16 | C18 | C21 | N2 | 88.7° | 90.0° |
| C16 | C18 | C21 | H4 | 152.0° | 30.0° |
| C16 | C18 | C21 | H5 | 30.7° | 150.0° |
| C16 | C18 | C20 | H7 | 178.7° | 179.7° |
| N | C6 | N1 | H16 | 0.0° | 179.9° |
| N | C6 | N1 | H17 | 120.0° | 0.0° |
| C6 | N1 | H16 | H17 | 120.0° | 179.9° |
| C20 | C18 | C21 | N2 | 89.2° | 90.3° |
| C20 | C18 | C21 | H4 | 30.2° | 149.7° |
| C20 | C18 | C21 | H5 | 151.5° | 29.7° |
| C20 | C18 | C16 | H6 | 179.8° | 179.8° |
| C18 | C20 | C19 | H8 | 178.6° | 180.0° |
| C18 | C21 | N2 | H4 | 119.4° | 120.0° |
| C18 | C21 | N2 | H5 | 119.4° | 120.0° |
| C18 | C21 | N2 | H1 | 180.0° | 179.9° |
| C18 | C21 | N2 | H2 | 60.0° | 56.1° |
| C18 | C21 | H4 | H5 | 121.9° | 120.0° |
| C21 | C18 | C16 | H6 | 1.9° | 0.0° |
| C21 | C18 | C20 | H7 | 0.9° | 0.0° |
| C21 | N2 | H1 | H2 | 120.0° | 124.0° |
| N2 | C21 | H4 | H5 | 121.9° | 120.0° |
| H1 | N2 | C21 | H4 | 60.6° | 60.0° |
| H1 | N2 | C21 | H5 | 60.6° | 60.0° |
| H2 | N2 | C21 | H4 | 179.4° | 64.0° |
| H2 | N2 | C21 | H5 | 59.4° | 176.0° |
| H7 | C20 | C19 | H8 | 1.4° | 0.0° |
| H8 | C19 | C17 | H9 | 0.5° | 0.0° |
| H12 | C5 | C4 | H13 | 0.1° | 0.1° |
| H13 | C4 | C2 | H14 | 1.4° | 0.0° |
| H18 | C10 | C9 | H20 | 70.9° | 180.0° |
| H18 | C10 | C9 | H21 | 47.6° | 60.0° |
| H19 | C10 | C9 | H20 | 170.3° | 60.0° |
| H19 | C10 | C9 | H21 | 71.1° | 180.0° |
| H20 | C9 | C12 | H22 | 165.4° | 180.0° |
| H20 | C9 | C12 | H23 | 74.2° | 60.0° |
| H21 | C9 | C12 | H22 | 46.8° | 60.0° |
| H21 | C9 | C12 | H23 | 167.2° | 180.0° |
| H22 | C12 | C11 | H24 | 173.7° | 179.9° |
| H22 | C12 | C11 | H25 | 55.6° | 60.1° |
| H23 | C12 | C11 | H24 | 65.9° | 60.0° |
| H23 | C12 | C11 | H25 | 176.0° | 180.0° |
| H24 | C11 | C13 | H26 | 59.0° | 60.0° |
| H24 | C11 | C13 | H27 | 61.0° | 180.0° |
| H24 | C11 | C13 | H28 | 179.0° | 59.9° |
| H25 | C11 | C13 | H26 | 59.1° | 60.1° |
| H25 | C11 | C13 | H27 | 179.1° | 60.0° |
| H25 | C11 | C13 | H28 | 60.9° | 180.0° |
| H26 | C13 | H27 | H28 | 120.0° | 120.0° |
