M1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.47Å | 1.47Å | |
| N6 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C7 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | N10 | doub | 1.32Å | 1.31Å | Aromatic |
| C9 | O13 | sing | 1.34Å | 1.35Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.49Å | |
| N12 | O13 | sing | 1.21Å | 1.22Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | N22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.46Å | Aromatic |
| C20 | C21 | doub | 1.34Å | 1.34Å | Aromatic |
| C21 | N22 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 113.7° | 114.0° |
| O2 | C1 | H11C | 109.5° | 109.4° |
| O2 | C1 | H12C | 109.5° | 109.4° |
| O2 | C1 | H13C | 109.4° | 109.5° |
| O2 | C3 | C4 | 111.3° | 109.5° |
| O2 | C3 | H31C | 109.0° | 109.4° |
| O2 | C3 | H32C | 109.0° | 109.5° |
| C3 | C4 | C5 | 107.8° | 109.5° |
| C4 | C3 | H31C | 109.0° | 109.5° |
| C4 | C3 | H32C | 109.0° | 109.5° |
| C3 | C4 | H41C | 109.9° | 109.5° |
| C3 | C4 | H42C | 109.9° | 109.5° |
| C4 | C5 | N6 | 112.6° | 109.4° |
| C5 | C4 | H41C | 109.9° | 109.5° |
| C5 | C4 | H42C | 109.9° | 109.5° |
| C4 | C5 | H51C | 108.7° | 109.5° |
| C4 | C5 | H52C | 108.7° | 109.5° |
| C5 | N6 | C7 | 123.7° | 120.0° |
| N6 | C5 | H51C | 108.6° | 109.5° |
| N6 | C5 | H52C | 108.7° | 109.5° |
| C5 | N6 | H6 | 118.2° | 120.0° |
| N6 | C7 | O8 | 121.6° | 120.0° |
| N6 | C7 | C9 | 119.1° | 120.0° |
| C7 | N6 | H6 | 118.1° | 120.0° |
| O8 | C7 | C9 | 119.3° | 120.0° |
| C7 | C9 | N10 | 125.2° | 126.6° |
| C7 | C9 | O13 | 128.2° | 126.5° |
| N10 | C9 | O13 | 106.6° | 106.9° |
| C9 | N10 | C11 | 106.5° | 105.6° |
| C9 | O13 | N12 | 109.9° | 110.0° |
| N10 | C11 | N12 | 106.9° | 107.3° |
| N10 | C11 | C14 | 124.1° | 126.4° |
| N12 | C11 | C14 | 129.0° | 126.3° |
| C11 | N12 | O13 | 110.1° | 110.2° |
| C11 | C14 | C15 | 118.7° | 120.3° |
| C11 | C14 | C19 | 122.3° | 120.4° |
| C15 | C14 | C19 | 119.1° | 119.4° |
| C14 | C15 | C16 | 120.6° | 120.2° |
| C14 | C15 | H15 | 119.7° | 119.9° |
| C14 | C19 | C18 | 119.7° | 119.9° |
| C14 | C19 | C20 | 134.8° | 134.0° |
| C15 | C16 | C17 | 120.6° | 120.8° |
| C16 | C15 | H15 | 119.7° | 119.9° |
| C15 | C16 | H16 | 119.7° | 119.5° |
| C16 | C17 | C18 | 120.6° | 120.2° |
| C17 | C16 | H16 | 119.7° | 119.6° |
| C16 | C17 | H17 | 119.7° | 119.9° |
| C17 | C18 | C19 | 119.5° | 119.5° |
| C17 | C18 | N22 | 133.0° | 133.4° |
| C18 | C17 | H17 | 119.7° | 119.9° |
| C19 | C18 | N22 | 107.4° | 107.1° |
| C18 | C19 | C20 | 105.5° | 106.2° |
| C18 | N22 | C21 | 109.7° | 109.8° |
| C18 | N22 | H22 | 125.1° | 125.1° |
| C19 | C20 | C21 | 107.4° | 106.9° |
| C19 | C20 | H20 | 126.3° | 126.5° |
| C20 | C21 | N22 | 109.9° | 109.9° |
| C21 | C20 | H20 | 126.3° | 126.5° |
| C20 | C21 | H21 | 125.0° | 125.0° |
| C21 | N22 | H22 | 125.1° | 125.0° |
| N22 | C21 | H21 | 125.1° | 125.1° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 164.1° | 180.0° |
| O2 | C1 | H11C | H12C | 120.0° | 119.9° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | O2 | C3 | H31C | 75.6° | 60.1° |
| C1 | O2 | C3 | H32C | 43.9° | 60.0° |
| O2 | C3 | C4 | H31C | 120.3° | 119.9° |
| O2 | C3 | C4 | H32C | 120.3° | 120.1° |
| O2 | C3 | C4 | C5 | 134.2° | 180.0° |
| C3 | O2 | C1 | H11C | 180.0° | 60.1° |
| C3 | O2 | C1 | H12C | 60.0° | 180.0° |
| C3 | O2 | C1 | H13C | 60.0° | 59.9° |
| O2 | C3 | H31C | H32C | 119.2° | 120.0° |
| O2 | C3 | C4 | H41C | 14.5° | 60.0° |
| O2 | C3 | C4 | H42C | 106.0° | 60.0° |
| C3 | C4 | C5 | H41C | 119.8° | 120.0° |
| C3 | C4 | C5 | H42C | 119.8° | 120.0° |
| C3 | C4 | C5 | N6 | 114.5° | 180.0° |
| C4 | C3 | H31C | H32C | 119.2° | 120.0° |
| C3 | C4 | H41C | H42C | 120.8° | 120.0° |
| C3 | C4 | C5 | H51C | 5.9° | 60.0° |
| C3 | C4 | C5 | H52C | 125.0° | 60.0° |
| C4 | C5 | N6 | H51C | 120.5° | 120.0° |
| C4 | C5 | N6 | H52C | 120.5° | 120.0° |
| C4 | C5 | N6 | C7 | 76.6° | 180.0° |
| C5 | C4 | C3 | H31C | 105.5° | 60.0° |
| C5 | C4 | C3 | H32C | 14.0° | 60.0° |
| C5 | C4 | H41C | H42C | 120.8° | 120.0° |
| C4 | C5 | H51C | H52C | 118.6° | 120.0° |
| C4 | C5 | N6 | H6 | 103.4° | 0.0° |
| C5 | N6 | C7 | H6 | 180.0° | 179.9° |
| C5 | N6 | C7 | O8 | 0.3° | 0.0° |
| C5 | N6 | C7 | C9 | 179.1° | 180.0° |
| N6 | C5 | C4 | H41C | 125.7° | 60.0° |
| N6 | C5 | C4 | H42C | 5.2° | 60.0° |
| N6 | C5 | H51C | H52C | 118.5° | 120.0° |
| N6 | C7 | O8 | C9 | 179.4° | 180.0° |
| N6 | C7 | C9 | N10 | 16.1° | 180.0° |
| N6 | C7 | C9 | O13 | 164.8° | 0.4° |
| C7 | N6 | C5 | H51C | 43.8° | 60.0° |
| C7 | N6 | C5 | H52C | 162.9° | 60.0° |
| O8 | C7 | C9 | N10 | 163.3° | 0.0° |
| O8 | C7 | C9 | O13 | 15.8° | 179.7° |
| O8 | C7 | N6 | H6 | 179.7° | 180.0° |
| C7 | C9 | N10 | O13 | 179.2° | 179.7° |
| C7 | C9 | N10 | C11 | 179.3° | 180.0° |
| C7 | C9 | O13 | N12 | 179.6° | 179.8° |
| C9 | C7 | N6 | H6 | 0.9° | 0.1° |
| C9 | N10 | C11 | N12 | 0.2° | 0.1° |
| C9 | N10 | C11 | C14 | 179.8° | 180.0° |
| N10 | C9 | O13 | N12 | 0.4° | 0.5° |
| O13 | C9 | N10 | C11 | 0.1° | 0.3° |
| C9 | O13 | N12 | C11 | 0.6° | 0.4° |
| N10 | C11 | N12 | C14 | 179.5° | 180.0° |
| N10 | C11 | N12 | O13 | 0.5° | 0.2° |
| N10 | C11 | C14 | C15 | 28.9° | 0.0° |
| N10 | C11 | C14 | C19 | 150.4° | 179.7° |
| N12 | C11 | C14 | C15 | 151.7° | 180.0° |
| N12 | C11 | C14 | C19 | 29.0° | 0.3° |
| C14 | C11 | N12 | O13 | 180.0° | 179.7° |
| C11 | C14 | C15 | C19 | 179.4° | 179.7° |
| C11 | C14 | C15 | C16 | 179.6° | 180.0° |
| C11 | C14 | C19 | C18 | 179.3° | 179.8° |
| C11 | C14 | C19 | C20 | 0.5° | 0.0° |
| C11 | C14 | C15 | H15 | 0.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C15 | C14 | C19 | C20 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C19 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C19 | C18 | C17 | 0.1° | 0.5° |
| C14 | C19 | C18 | C20 | 179.9° | 179.8° |
| C14 | C19 | C18 | N22 | 180.0° | 179.6° |
| C14 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C14 | C15 | H15 | 179.7° | 179.7° |
| C14 | C19 | C20 | H20 | 0.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | H17 | 179.4° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C16 | C17 | C18 | N22 | 179.6° | 180.0° |
| C17 | C16 | C15 | H15 | 179.4° | 180.0° |
| C17 | C18 | C19 | N22 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 179.9° | 179.7° |
| C17 | C18 | N22 | C21 | 180.0° | 179.3° |
| C18 | C17 | C16 | H16 | 179.4° | 180.0° |
| C17 | C18 | N22 | H22 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | N22 | C21 | 0.2° | 0.6° |
| C19 | C18 | C17 | H17 | 179.8° | 179.8° |
| C19 | C18 | N22 | H22 | 179.8° | 179.8° |
| C18 | C19 | C20 | H20 | 179.8° | 179.8° |
| N22 | C18 | C19 | C20 | 0.2° | 0.2° |
| C18 | N22 | C21 | C20 | 0.1° | 0.8° |
| C18 | N22 | C21 | H22 | 180.0° | 179.2° |
| N22 | C18 | C17 | H17 | 0.4° | 0.0° |
| C18 | N22 | C21 | H21 | 179.9° | 179.8° |
| C19 | C20 | C21 | H20 | 179.9° | 179.9° |
| C19 | C20 | C21 | N22 | 0.0° | 0.6° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | N22 | H21 | 180.0° | 179.4° |
| C20 | C21 | N22 | H22 | 179.9° | 180.0° |
| N22 | C21 | C20 | H20 | 179.9° | 179.4° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H31C | C3 | C4 | H41C | 134.8° | 180.0° |
| H31C | C3 | C4 | H42C | 14.3° | 60.0° |
| H32C | C3 | C4 | H41C | 105.8° | 60.0° |
| H32C | C3 | C4 | H42C | 133.8° | 180.0° |
| H41C | C4 | C5 | H51C | 113.9° | 180.0° |
| H41C | C4 | C5 | H52C | 5.2° | 60.0° |
| H42C | C4 | C5 | H51C | 125.7° | 60.0° |
| H42C | C4 | C5 | H52C | 115.2° | 180.0° |
| H51C | C5 | N6 | H6 | 136.2° | 120.0° |
| H52C | C5 | N6 | H6 | 17.1° | 120.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| H16 | C16 | C17 | H17 | 0.6° | 0.0° |
| H22 | N22 | C21 | H21 | 0.1° | 0.6° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
