MWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.48Å | 1.46Å | |
| N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N17 | N18 | sing | 1.28Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| N18 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | N28 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.50Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N10 | sing | 1.39Å | 1.42Å | |
| C19 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C12 | N7 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | sing | 1.47Å | 1.47Å | |
| N28 | C27 | doub | 1.32Å | 1.33Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.37Å | Aromatic |
| N7 | C3 | sing | 1.38Å | 1.43Å | |
| N7 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C22 | C23 | C24 | 120.2° | 120.3° |
| C23 | C22 | H14 | 120.0° | 119.9° |
| C22 | C23 | H15 | 119.9° | 119.8° |
| C22 | C21 | C20 | 119.3° | 119.9° |
| C22 | C21 | H13 | 120.3° | 120.1° |
| C21 | C22 | H14 | 120.0° | 119.9° |
| C23 | C24 | C25 | 119.9° | 120.1° |
| C24 | C23 | H15 | 119.9° | 119.9° |
| C23 | C24 | H16 | 120.0° | 119.9° |
| C21 | C20 | C25 | 120.9° | 119.8° |
| C21 | C20 | C16 | 117.1° | 120.2° |
| C20 | C21 | H13 | 120.4° | 120.0° |
| C24 | C25 | C20 | 119.5° | 119.8° |
| C25 | C24 | H16 | 120.1° | 119.9° |
| C24 | C25 | H17 | 120.2° | 120.1° |
| C25 | C20 | C16 | 121.9° | 120.1° |
| C20 | C25 | H17 | 120.2° | 120.1° |
| C20 | C16 | N17 | 112.6° | 120.2° |
| C20 | C16 | C15 | 127.6° | 120.2° |
| C16 | N17 | N18 | 120.9° | 122.3° |
| N17 | C16 | C15 | 119.8° | 119.6° |
| N17 | N18 | C13 | 121.6° | 122.4° |
| C16 | C15 | C19 | 126.9° | 121.1° |
| C16 | C15 | C14 | 118.2° | 117.7° |
| N18 | C13 | C14 | 118.2° | 120.0° |
| N18 | C13 | N10 | 119.0° | 120.0° |
| C29 | C30 | C19 | 119.2° | 119.0° |
| C30 | C29 | N28 | 121.4° | 120.9° |
| C29 | C30 | H18 | 120.4° | 120.5° |
| C30 | C29 | H21 | 119.3° | 119.5° |
| C30 | C19 | C15 | 120.1° | 120.9° |
| C30 | C19 | C26 | 118.1° | 118.2° |
| C19 | C30 | H18 | 120.4° | 120.4° |
| C29 | N28 | C27 | 120.5° | 122.0° |
| N28 | C29 | H21 | 119.3° | 119.6° |
| C19 | C15 | C14 | 114.8° | 121.1° |
| C15 | C19 | C26 | 121.5° | 120.9° |
| C15 | C14 | C13 | 121.3° | 117.9° |
| C15 | C14 | H12 | 119.3° | 121.0° |
| C14 | C13 | N10 | 122.8° | 120.0° |
| C13 | C14 | H12 | 119.4° | 121.1° |
| C13 | N10 | C11 | 108.8° | 111.0° |
| C13 | N10 | C9 | 115.1° | 111.0° |
| C19 | C26 | C27 | 120.2° | 119.0° |
| C19 | C26 | H19 | 119.9° | 120.5° |
| C12 | C11 | N10 | 111.4° | 109.4° |
| C11 | C12 | N7 | 113.1° | 109.4° |
| C11 | C12 | H8 | 108.5° | 109.5° |
| C11 | C12 | H9 | 108.5° | 109.5° |
| C12 | C11 | H10 | 109.0° | 109.5° |
| C12 | C11 | H11 | 109.0° | 109.5° |
| C11 | N10 | C9 | 110.7° | 110.8° |
| N10 | C11 | H10 | 109.0° | 109.5° |
| N10 | C11 | H11 | 109.0° | 109.5° |
| C12 | N7 | C3 | 106.3° | 111.0° |
| C12 | N7 | C8 | 111.3° | 110.9° |
| N7 | C12 | H8 | 108.5° | 109.5° |
| N7 | C12 | H9 | 108.5° | 109.5° |
| N10 | C9 | C8 | 110.8° | 109.4° |
| N10 | C9 | H6 | 109.1° | 109.5° |
| N10 | C9 | H7 | 109.1° | 109.5° |
| N28 | C27 | C26 | 120.5° | 120.9° |
| N28 | C27 | H20 | 119.7° | 119.6° |
| C27 | C26 | H19 | 119.9° | 120.5° |
| C26 | C27 | H20 | 119.8° | 119.5° |
| C5 | N4 | C3 | 121.4° | 120.8° |
| N4 | C5 | C6 | 119.2° | 119.2° |
| N4 | C5 | H3 | 120.4° | 120.4° |
| N4 | C3 | N7 | 119.2° | 119.2° |
| N4 | C3 | N2 | 119.4° | 121.6° |
| C3 | N7 | C8 | 112.3° | 111.0° |
| N7 | C3 | N2 | 121.3° | 119.2° |
| N7 | C8 | C9 | 113.3° | 109.4° |
| N7 | C8 | H4 | 108.5° | 109.4° |
| N7 | C8 | H5 | 108.5° | 109.5° |
| C9 | C8 | H4 | 108.5° | 109.5° |
| C9 | C8 | H5 | 108.5° | 109.5° |
| C8 | C9 | H6 | 109.1° | 109.5° |
| C8 | C9 | H7 | 109.1° | 109.5° |
| C5 | C6 | C1 | 119.0° | 118.6° |
| C5 | C6 | H2 | 120.5° | 120.7° |
| C6 | C5 | H3 | 120.4° | 120.4° |
| C3 | N2 | C1 | 121.0° | 120.7° |
| C6 | C1 | N2 | 119.9° | 119.2° |
| C6 | C1 | H1 | 120.0° | 120.5° |
| C1 | C6 | H2 | 120.5° | 120.7° |
| N2 | C1 | H1 | 120.0° | 120.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | H15 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.9° | 0.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C23 | C22 | C21 | H13 | 179.1° | 180.0° |
| C22 | C23 | C24 | H16 | 179.4° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 1.7° | 0.0° |
| C22 | C21 | C20 | C16 | 178.7° | 179.7° |
| C21 | C22 | C23 | H15 | 179.6° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 1.4° | 0.1° |
| C24 | C23 | C22 | H14 | 179.6° | 180.0° |
| C23 | C24 | C25 | H17 | 178.6° | 179.7° |
| C21 | C20 | C25 | C24 | 2.0° | 0.0° |
| C21 | C20 | C25 | C16 | 176.8° | 179.8° |
| C21 | C20 | C16 | N17 | 50.9° | 145.3° |
| C21 | C20 | C16 | C15 | 130.3° | 34.5° |
| C20 | C21 | C22 | H14 | 179.1° | 179.9° |
| C21 | C20 | C25 | H17 | 178.0° | 179.7° |
| C24 | C25 | C20 | H17 | 180.0° | 179.7° |
| C24 | C25 | C20 | C16 | 178.8° | 179.8° |
| C25 | C24 | C23 | H15 | 179.3° | 180.0° |
| C25 | C20 | C16 | N17 | 126.0° | 35.0° |
| C25 | C20 | C16 | C15 | 52.7° | 145.3° |
| C25 | C20 | C21 | H13 | 178.3° | 180.0° |
| C20 | C25 | C24 | H16 | 178.6° | 180.0° |
| C20 | C16 | N17 | C15 | 178.8° | 179.7° |
| C20 | C16 | N17 | N18 | 179.7° | 180.0° |
| C20 | C16 | C15 | C19 | 4.2° | 0.2° |
| C20 | C16 | C15 | C14 | 179.4° | 179.7° |
| C16 | C20 | C21 | H13 | 1.3° | 0.3° |
| C16 | C20 | C25 | H17 | 1.2° | 0.0° |
| C16 | N17 | N18 | C13 | 0.2° | 0.0° |
| N17 | C16 | C15 | C19 | 177.1° | 180.0° |
| N17 | C16 | C15 | C14 | 1.9° | 0.5° |
| N18 | N17 | C16 | C15 | 0.9° | 0.3° |
| N17 | N18 | C13 | C14 | 0.5° | 0.1° |
| N17 | N18 | C13 | N10 | 178.3° | 179.7° |
| C16 | C15 | C19 | C30 | 47.6° | 49.7° |
| C16 | C15 | C19 | C14 | 175.3° | 179.5° |
| C16 | C15 | C14 | C13 | 2.3° | 0.5° |
| C16 | C15 | C19 | C26 | 138.0° | 130.0° |
| C16 | C15 | C14 | H12 | 177.7° | 179.6° |
| N18 | C13 | C14 | C15 | 1.6° | 0.3° |
| N18 | C13 | C14 | N10 | 177.8° | 179.7° |
| N18 | C13 | N10 | C11 | 1.5° | 0.3° |
| N18 | C13 | N10 | C9 | 126.3° | 123.5° |
| N18 | C13 | C14 | H12 | 178.4° | 179.8° |
| C29 | C30 | C19 | H18 | 180.0° | 180.0° |
| C30 | C29 | N28 | H21 | 180.0° | 179.9° |
| C29 | C30 | C19 | C15 | 176.8° | 180.0° |
| C29 | C30 | C19 | C26 | 2.2° | 0.3° |
| C30 | C29 | N28 | C27 | 0.3° | 0.3° |
| C19 | C30 | C29 | N28 | 0.8° | 0.0° |
| C30 | C19 | C15 | C26 | 174.4° | 179.7° |
| C30 | C19 | C15 | C14 | 127.7° | 129.8° |
| C30 | C19 | C26 | C27 | 2.6° | 0.3° |
| C30 | C19 | C26 | H19 | 177.4° | 179.7° |
| C19 | C30 | C29 | H21 | 179.1° | 179.9° |
| C29 | N28 | C27 | C26 | 0.0° | 0.3° |
| N28 | C29 | C30 | H18 | 179.2° | 180.0° |
| C29 | N28 | C27 | H20 | 180.0° | 179.7° |
| C19 | C15 | C14 | C13 | 178.1° | 180.0° |
| C15 | C19 | C26 | C27 | 177.1° | 180.0° |
| C19 | C15 | C14 | H12 | 1.9° | 0.1° |
| C15 | C19 | C30 | H18 | 3.2° | 0.0° |
| C15 | C19 | C26 | H19 | 3.0° | 0.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | N10 | 179.3° | 180.0° |
| C14 | C15 | C19 | C26 | 46.7° | 50.5° |
| C14 | C13 | N10 | C11 | 179.3° | 179.9° |
| C14 | C13 | N10 | C9 | 55.9° | 56.2° |
| C13 | N10 | C11 | C12 | 169.9° | 176.8° |
| C13 | N10 | C11 | C9 | 127.4° | 123.9° |
| C13 | N10 | C9 | C8 | 171.9° | 176.8° |
| C13 | N10 | C9 | H6 | 51.7° | 56.9° |
| C13 | N10 | C9 | H7 | 67.9° | 63.2° |
| C13 | N10 | C11 | H10 | 69.8° | 63.2° |
| C13 | N10 | C11 | H11 | 49.6° | 56.8° |
| N10 | C13 | C14 | H12 | 0.6° | 0.1° |
| C19 | C26 | C27 | N28 | 1.5° | 0.0° |
| C19 | C26 | C27 | H19 | 180.0° | 180.0° |
| C26 | C19 | C30 | H18 | 177.8° | 179.7° |
| C19 | C26 | C27 | H20 | 178.5° | 180.0° |
| C12 | C11 | N10 | H10 | 120.3° | 120.0° |
| C12 | C11 | N10 | H11 | 120.3° | 120.0° |
| C11 | C12 | N7 | H8 | 120.5° | 120.0° |
| C11 | C12 | N7 | H9 | 120.5° | 120.0° |
| C12 | C11 | N10 | C9 | 62.8° | 59.3° |
| C11 | C12 | N7 | C3 | 164.8° | 64.5° |
| C11 | C12 | N7 | C8 | 42.2° | 59.3° |
| C11 | C12 | H8 | H9 | 118.3° | 120.0° |
| C12 | C11 | H10 | H11 | 119.1° | 120.0° |
| N10 | C11 | C12 | N7 | 15.5° | 58.4° |
| C11 | N10 | C9 | C8 | 48.0° | 59.3° |
| C11 | N10 | C9 | H6 | 72.2° | 179.2° |
| C11 | N10 | C9 | H7 | 168.2° | 60.6° |
| N10 | C11 | C12 | H8 | 105.1° | 178.4° |
| N10 | C11 | C12 | H9 | 136.0° | 61.6° |
| N10 | C11 | H10 | H11 | 119.1° | 120.0° |
| C12 | N7 | C3 | N4 | 41.5° | 56.2° |
| C12 | N7 | C3 | C8 | 121.9° | 123.8° |
| C12 | N7 | C8 | C9 | 56.5° | 59.3° |
| C12 | N7 | C3 | N2 | 138.4° | 124.1° |
| C12 | N7 | C8 | H4 | 177.0° | 60.6° |
| C12 | N7 | C8 | H5 | 64.1° | 179.3° |
| N7 | C12 | H8 | H9 | 118.3° | 120.1° |
| N7 | C12 | C11 | H10 | 104.8° | 61.6° |
| N7 | C12 | C11 | H11 | 135.7° | 178.4° |
| N10 | C9 | C8 | N7 | 10.2° | 58.4° |
| N10 | C9 | C8 | H6 | 120.2° | 120.0° |
| N10 | C9 | C8 | H7 | 120.2° | 120.0° |
| N10 | C9 | C8 | H4 | 130.8° | 61.5° |
| N10 | C9 | C8 | H5 | 110.3° | 178.4° |
| N10 | C9 | H6 | H7 | 119.4° | 120.1° |
| C9 | N10 | C11 | H10 | 57.5° | 60.7° |
| C9 | N10 | C11 | H11 | 177.0° | 179.3° |
| N28 | C27 | C26 | H20 | 180.0° | 180.0° |
| N28 | C27 | C26 | H19 | 178.5° | 180.0° |
| C27 | N28 | C29 | H21 | 179.7° | 179.8° |
| C5 | N4 | C3 | N7 | 179.4° | 180.0° |
| N4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | N4 | C3 | N2 | 0.5° | 0.3° |
| N4 | C5 | C6 | C1 | 0.3° | 0.0° |
| N4 | C5 | C6 | H2 | 179.7° | 180.0° |
| N4 | C3 | N7 | N2 | 179.9° | 179.7° |
| N4 | C3 | N7 | C8 | 163.5° | 180.0° |
| C3 | N4 | C5 | C6 | 0.6° | 0.3° |
| N4 | C3 | N2 | C1 | 0.2° | 0.0° |
| C3 | N4 | C5 | H3 | 179.4° | 179.7° |
| C3 | N7 | C8 | C9 | 175.5° | 64.5° |
| N7 | C3 | N2 | C1 | 179.8° | 179.7° |
| C3 | N7 | C8 | H4 | 63.9° | 175.5° |
| C3 | N7 | C8 | H5 | 55.0° | 55.5° |
| C3 | N7 | C12 | H8 | 74.7° | 55.4° |
| C3 | N7 | C12 | H9 | 44.2° | 175.5° |
| N7 | C8 | C9 | H4 | 120.6° | 119.9° |
| N7 | C8 | C9 | H5 | 120.5° | 120.0° |
| C8 | N7 | C3 | N2 | 16.5° | 0.3° |
| N7 | C8 | H4 | H5 | 118.3° | 120.1° |
| N7 | C8 | C9 | H6 | 130.4° | 178.3° |
| N7 | C8 | C9 | H7 | 110.0° | 61.6° |
| C8 | N7 | C12 | H8 | 162.7° | 179.3° |
| C8 | N7 | C12 | H9 | 78.4° | 60.6° |
| C9 | C8 | H4 | H5 | 118.3° | 120.1° |
| C8 | C9 | H6 | H7 | 119.4° | 120.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | N2 | 0.1° | 0.2° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C3 | N2 | C1 | C6 | 0.1° | 0.2° |
| C3 | N2 | C1 | H1 | 179.9° | 180.0° |
| C6 | C1 | N2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H3 | 179.7° | 180.0° |
| N2 | C1 | C6 | H2 | 179.9° | 179.7° |
| H1 | C1 | C6 | H2 | 0.0° | 0.0° |
| H2 | C6 | C5 | H3 | 0.3° | 0.0° |
| H4 | C8 | C9 | H6 | 109.0° | 58.4° |
| H4 | C8 | C9 | H7 | 10.6° | 178.5° |
| H5 | C8 | C9 | H6 | 9.9° | 61.7° |
| H5 | C8 | C9 | H7 | 129.5° | 58.4° |
| H8 | C12 | C11 | H10 | 134.7° | 58.4° |
| H8 | C12 | C11 | H11 | 15.2° | 61.6° |
| H9 | C12 | C11 | H10 | 15.7° | 178.4° |
| H9 | C12 | C11 | H11 | 103.8° | 58.4° |
| H13 | C21 | C22 | H14 | 0.9° | 0.1° |
| H14 | C22 | C23 | H15 | 0.4° | 0.1° |
| H15 | C23 | C24 | H16 | 0.7° | 0.1° |
| H16 | C24 | C25 | H17 | 1.4° | 0.3° |
| H18 | C30 | C29 | H21 | 0.8° | 0.1° |
| H19 | C26 | C27 | H20 | 1.5° | 0.0° |
