WM9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.46Å | 1.46Å | |
| C2 | O7 | sing | 1.43Å | 1.44Å | |
| C2 | C9 | sing | 1.51Å | 1.51Å | |
| N3 | C4 | doub | 1.28Å | 1.30Å | |
| C4 | C5 | sing | 1.50Å | 1.51Å | |
| C4 | N8 | sing | 1.37Å | 1.36Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.46Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.71Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| N8 | H81N | sing | 0.97Å | 1.00Å | |
| N8 | H82N | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 101.1° | 109.2° |
| C1 | C2 | O7 | 106.6° | 109.3° |
| C1 | C2 | C9 | 109.7° | 109.2° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| N3 | C2 | O7 | 115.6° | 110.6° |
| N3 | C2 | C9 | 114.9° | 109.3° |
| C2 | N3 | C4 | 117.7° | 123.7° |
| O7 | C2 | C9 | 108.3° | 109.2° |
| C2 | O7 | C6 | 111.4° | 113.0° |
| C2 | C9 | C10 | 120.0° | 120.0° |
| C2 | C9 | C14 | 122.1° | 119.9° |
| N3 | C4 | C5 | 124.7° | 122.8° |
| N3 | C4 | N8 | 120.6° | 118.6° |
| C5 | C4 | N8 | 114.7° | 118.6° |
| C4 | C5 | C6 | 111.6° | 109.3° |
| C4 | C5 | H51C | 108.9° | 109.5° |
| C4 | C5 | H52C | 109.0° | 109.5° |
| C4 | N8 | H81N | 120.0° | 120.0° |
| C4 | N8 | H82N | 120.0° | 120.0° |
| C5 | C6 | O7 | 107.7° | 108.1° |
| C6 | C5 | H51C | 109.0° | 109.5° |
| C6 | C5 | H52C | 108.9° | 109.5° |
| C5 | C6 | H61C | 109.9° | 109.7° |
| C5 | C6 | H62C | 109.9° | 109.7° |
| O7 | C6 | H61C | 109.9° | 109.8° |
| O7 | C6 | H62C | 109.9° | 109.7° |
| C10 | C9 | C14 | 117.8° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.3° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C9 | C14 | C13 | 123.2° | 119.9° |
| C9 | C14 | H14 | 118.4° | 120.1° |
| C10 | C11 | C12 | 120.7° | 120.1° |
| C11 | C10 | H10 | 119.8° | 119.8° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.1° |
| C12 | C13 | C14 | 117.2° | 119.8° |
| C12 | C13 | C15 | 121.1° | 120.1° |
| C13 | C12 | H12 | 119.7° | 120.1° |
| C14 | C13 | C15 | 121.5° | 120.1° |
| C13 | C14 | H14 | 118.4° | 120.1° |
| C13 | C15 | C16 | 121.3° | 120.1° |
| C13 | C15 | C20 | 122.4° | 120.1° |
| C16 | C15 | C20 | 116.2° | 119.8° |
| C15 | C16 | C17 | 123.1° | 119.9° |
| C15 | C16 | H16 | 118.5° | 120.0° |
| C15 | C20 | C19 | 121.1° | 119.8° |
| C15 | C20 | H20 | 119.4° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C17 | C16 | H16 | 118.5° | 120.1° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 117.8° | 120.2° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C17 | C18 | H18 | 121.1° | 119.9° |
| C18 | C19 | C20 | 121.8° | 120.1° |
| C18 | C19 | CL | 119.3° | 119.9° |
| C19 | C18 | H18 | 121.1° | 119.9° |
| C20 | C19 | CL | 118.8° | 119.9° |
| C19 | C20 | H20 | 119.4° | 120.1° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.4° | 109.5° |
| H81N | N8 | H82N | 120.1° | 120.0° |
| H61C | C6 | H62C | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | O7 | 114.7° | 120.3° |
| C1 | C2 | N3 | C9 | 118.0° | 119.5° |
| C1 | C2 | O7 | C9 | 118.0° | 119.4° |
| C1 | C2 | N3 | C4 | 131.0° | 104.1° |
| C1 | C2 | O7 | C6 | 163.6° | 69.8° |
| C1 | C2 | C9 | C10 | 41.1° | 90.0° |
| C1 | C2 | C9 | C14 | 140.2° | 90.3° |
| C2 | C1 | H11C | H12C | 120.0° | 119.9° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.1° |
| N3 | C2 | O7 | C9 | 130.5° | 120.3° |
| C2 | N3 | C4 | C5 | 3.5° | 0.4° |
| C2 | N3 | C4 | N8 | 178.1° | 179.5° |
| N3 | C2 | O7 | C6 | 52.1° | 50.4° |
| N3 | C2 | C9 | C10 | 154.1° | 150.5° |
| N3 | C2 | C9 | C14 | 27.2° | 29.2° |
| N3 | C2 | C1 | H11C | 180.0° | 60.0° |
| N3 | C2 | C1 | H12C | 60.0° | 180.0° |
| N3 | C2 | C1 | H13C | 60.0° | 60.0° |
| O7 | C2 | N3 | C4 | 16.4° | 16.2° |
| C2 | O7 | C6 | C5 | 64.3° | 66.9° |
| O7 | C2 | C9 | C10 | 75.0° | 29.4° |
| O7 | C2 | C9 | C14 | 103.7° | 150.3° |
| O7 | C2 | C1 | H11C | 58.8° | 61.0° |
| O7 | C2 | C1 | H12C | 178.8° | 58.9° |
| O7 | C2 | C1 | H13C | 61.2° | 179.0° |
| C2 | O7 | C6 | H61C | 176.0° | 52.8° |
| C2 | O7 | C6 | H62C | 55.4° | 173.5° |
| C9 | C2 | N3 | C4 | 111.0° | 136.5° |
| C9 | C2 | O7 | C6 | 78.4° | 170.7° |
| C2 | C9 | C10 | C14 | 178.8° | 179.7° |
| C2 | C9 | C10 | C11 | 179.3° | 180.0° |
| C2 | C9 | C14 | C13 | 178.4° | 179.8° |
| C9 | C2 | C1 | H11C | 58.3° | 179.5° |
| C9 | C2 | C1 | H12C | 61.7° | 60.6° |
| C9 | C2 | C1 | H13C | 178.3° | 59.5° |
| C2 | C9 | C10 | H10 | 0.7° | 0.1° |
| C2 | C9 | C14 | H14 | 1.5° | 0.0° |
| N3 | C4 | C5 | N8 | 178.5° | 179.9° |
| N3 | C4 | C5 | C6 | 10.6° | 15.8° |
| N3 | C4 | C5 | H51C | 109.7° | 135.7° |
| N3 | C4 | C5 | H52C | 130.9° | 104.1° |
| N3 | C4 | N8 | H81N | 0.0° | 0.0° |
| N3 | C4 | N8 | H82N | 180.0° | 179.9° |
| C4 | C5 | C6 | H51C | 120.3° | 120.0° |
| C4 | C5 | C6 | H52C | 120.3° | 119.9° |
| C4 | C5 | C6 | O7 | 43.1° | 46.3° |
| C4 | C5 | H51C | H52C | 119.0° | 120.1° |
| C5 | C4 | N8 | H81N | 178.5° | 180.0° |
| C5 | C4 | N8 | H82N | 1.5° | 0.0° |
| C4 | C5 | C6 | H61C | 162.8° | 73.4° |
| C4 | C5 | C6 | H62C | 76.7° | 165.9° |
| N8 | C4 | C5 | C6 | 167.8° | 164.2° |
| N8 | C4 | C5 | H51C | 71.8° | 44.2° |
| N8 | C4 | C5 | H52C | 47.5° | 75.9° |
| C4 | N8 | H81N | H82N | 180.0° | 180.0° |
| C5 | C6 | O7 | H61C | 119.7° | 119.7° |
| C5 | C6 | O7 | H62C | 119.7° | 119.6° |
| C6 | C5 | H51C | H52C | 119.0° | 120.0° |
| C5 | C6 | H61C | H62C | 120.8° | 120.6° |
| O7 | C6 | C5 | H51C | 77.3° | 166.3° |
| O7 | C6 | C5 | H52C | 163.4° | 73.7° |
| O7 | C6 | H61C | H62C | 120.8° | 120.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.7° | 0.0° |
| C10 | C9 | C14 | C13 | 0.3° | 0.5° |
| C10 | C9 | C14 | H14 | 179.7° | 179.7° |
| C9 | C10 | C11 | H11 | 178.3° | 179.9° |
| C14 | C9 | C10 | C11 | 0.6° | 0.2° |
| C9 | C14 | C13 | C12 | 0.0° | 0.4° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C9 | C14 | C13 | C15 | 174.8° | 179.8° |
| C14 | C9 | C10 | H10 | 179.5° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.0° | 0.1° |
| C10 | C11 | C12 | H12 | 178.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.2° |
| C11 | C12 | C13 | C15 | 175.9° | 179.9° |
| C12 | C11 | C10 | H10 | 178.3° | 179.9° |
| C12 | C13 | C14 | C15 | 174.8° | 179.8° |
| C12 | C13 | C15 | C16 | 26.6° | 0.0° |
| C12 | C13 | C15 | C20 | 156.4° | 179.8° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C13 | C12 | C11 | H11 | 178.0° | 180.0° |
| C14 | C13 | C15 | C16 | 148.0° | 179.8° |
| C14 | C13 | C15 | C20 | 29.0° | 0.0° |
| C14 | C13 | C12 | H12 | 178.9° | 179.8° |
| C13 | C15 | C16 | C20 | 177.2° | 179.7° |
| C13 | C15 | C16 | C17 | 175.6° | 180.0° |
| C13 | C15 | C20 | C19 | 175.2° | 179.7° |
| C15 | C13 | C14 | H14 | 5.2° | 0.0° |
| C15 | C13 | C12 | H12 | 4.1° | 0.0° |
| C13 | C15 | C16 | H16 | 4.4° | 0.0° |
| C13 | C15 | C20 | H20 | 4.8° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 2.0° | 0.6° |
| C16 | C15 | C20 | H20 | 178.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 1.6° | 0.3° |
| C15 | C20 | C19 | C18 | 0.8° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | CL | 177.0° | 179.7° |
| C20 | C15 | C16 | H16 | 178.3° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.4° | 0.0° |
| C16 | C17 | C18 | H18 | 178.6° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.3° |
| C17 | C18 | C19 | CL | 178.8° | 180.0° |
| C18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | CL | 177.8° | 179.7° |
| C18 | C19 | C20 | H20 | 179.2° | 179.7° |
| C19 | C18 | C17 | H17 | 178.6° | 180.0° |
| C20 | C19 | C18 | H18 | 179.0° | 179.8° |
| CL | C19 | C20 | H20 | 3.0° | 0.0° |
| CL | C19 | C18 | H18 | 1.2° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H51C | C5 | C6 | H61C | 42.4° | 46.6° |
| H51C | C5 | C6 | H62C | 163.0° | 74.1° |
| H52C | C5 | C6 | H61C | 76.9° | 166.6° |
| H52C | C5 | C6 | H62C | 43.7° | 46.0° |
| H10 | C10 | C11 | H11 | 1.7° | 0.0° |
| H11 | C11 | C12 | H12 | 2.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H17 | C17 | C18 | H18 | 1.4° | 0.0° |
