MZN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C22 | sing | 1.36Å | 1.33Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.54Å | 1.54Å | |
| C13 | C9 | sing | 1.55Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.43Å | |
| C18 | C8 | sing | 1.51Å | 1.39Å | |
| C19 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C2 | sing | 1.48Å | 1.48Å | |
| C21 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N11 | C14 | sing | 1.35Å | 1.35Å | |
| N11 | C10 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.48Å | |
| C8 | N7 | doub | 1.29Å | 1.35Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.42Å | |
| C14 | O15 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.33Å | |
| N7 | C5 | sing | 1.34Å | 1.38Å | |
| C5 | O6 | doub | 1.22Å | 1.25Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| O28 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C22 | C23 | 119.3° | 120.1° |
| O28 | C22 | C21 | 119.7° | 120.1° |
| C22 | O28 | H20 | 109.5° | 114.0° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C23 | C22 | C21 | 120.9° | 119.8° |
| C22 | C23 | H19 | 120.0° | 119.9° |
| C23 | C24 | C25 | 120.1° | 120.3° |
| C23 | C24 | H9 | 120.0° | 119.8° |
| C24 | C23 | H19 | 120.0° | 119.9° |
| C22 | C21 | C2 | 120.2° | 120.2° |
| C22 | C21 | C26 | 117.7° | 119.6° |
| N1 | C20 | C19 | 122.3° | 120.3° |
| C20 | N1 | C2 | 121.3° | 122.1° |
| N1 | C20 | H8 | 118.9° | 119.9° |
| C20 | C19 | C18 | 121.0° | 122.7° |
| C20 | C19 | C4 | 118.7° | 119.9° |
| C19 | C20 | H8 | 118.8° | 119.8° |
| N1 | C2 | C21 | 116.6° | 119.5° |
| N1 | C2 | C3 | 118.4° | 121.0° |
| C12 | C13 | C9 | 103.8° | 103.0° |
| C13 | C12 | N11 | 100.6° | 107.3° |
| C12 | C13 | H3 | 110.9° | 110.7° |
| C12 | C13 | H4 | 110.9° | 110.7° |
| C13 | C12 | H12 | 111.6° | 109.9° |
| C13 | C12 | H13 | 111.7° | 109.9° |
| C13 | C9 | C8 | 114.6° | 111.0° |
| C13 | C9 | C10 | 101.8° | 101.5° |
| C9 | C13 | H3 | 110.9° | 110.7° |
| C9 | C13 | H4 | 110.9° | 110.7° |
| C13 | C9 | H14 | 108.9° | 111.0° |
| C12 | N11 | C14 | 126.2° | 125.7° |
| C12 | N11 | C10 | 114.0° | 108.7° |
| N11 | C12 | H12 | 111.6° | 109.8° |
| N11 | C12 | H13 | 111.7° | 109.9° |
| C19 | C18 | C8 | 119.9° | 117.1° |
| C18 | C19 | C4 | 120.3° | 117.4° |
| C19 | C18 | H15 | 106.8° | 107.9° |
| C19 | C18 | H16 | 106.8° | 107.9° |
| C18 | C8 | C9 | 124.9° | 119.8° |
| C18 | C8 | N7 | 118.2° | 120.5° |
| C8 | C18 | H15 | 106.8° | 108.0° |
| C8 | C18 | H16 | 106.8° | 107.9° |
| C19 | C4 | C3 | 118.6° | 118.4° |
| C19 | C4 | C5 | 118.2° | 119.2° |
| C24 | C25 | C26 | 119.3° | 120.3° |
| C25 | C24 | H9 | 120.0° | 119.9° |
| C24 | C25 | H18 | 120.3° | 119.9° |
| C2 | C21 | C26 | 122.0° | 120.2° |
| C21 | C2 | C3 | 125.0° | 119.5° |
| C21 | C26 | C25 | 121.9° | 119.9° |
| C21 | C26 | F27 | 119.7° | 120.1° |
| C2 | C3 | C4 | 120.6° | 118.3° |
| C2 | C3 | H17 | 119.7° | 120.9° |
| C14 | C16 | C17 | 111.8° | 109.5° |
| C16 | C14 | N11 | 116.5° | 120.0° |
| C16 | C14 | O15 | 123.1° | 120.0° |
| C14 | C16 | H10 | 108.9° | 109.5° |
| C14 | C16 | H11 | 108.9° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C17 | C16 | H10 | 108.9° | 109.5° |
| C17 | C16 | H11 | 108.9° | 109.4° |
| C14 | N11 | C10 | 119.8° | 125.6° |
| N11 | C14 | O15 | 120.4° | 120.0° |
| N11 | C10 | C9 | 102.7° | 104.9° |
| N11 | C10 | H1 | 111.1° | 110.4° |
| N11 | C10 | H2 | 111.1° | 110.4° |
| C9 | C8 | N7 | 116.8° | 119.7° |
| C8 | C9 | C10 | 112.5° | 111.1° |
| C8 | C9 | H14 | 109.6° | 110.8° |
| C8 | N7 | C5 | 124.5° | 124.0° |
| C9 | C10 | H1 | 111.1° | 110.4° |
| C9 | C10 | H2 | 111.2° | 110.3° |
| C10 | C9 | H14 | 109.1° | 111.1° |
| C3 | C4 | C5 | 123.2° | 122.4° |
| C4 | C3 | H17 | 119.7° | 120.8° |
| C4 | C5 | N7 | 118.8° | 121.7° |
| C4 | C5 | O6 | 124.5° | 119.1° |
| C25 | C26 | F27 | 118.2° | 120.1° |
| C26 | C25 | H18 | 120.4° | 119.9° |
| N7 | C5 | O6 | 116.7° | 119.2° |
| H1 | C10 | H2 | 109.5° | 110.3° |
| H3 | C13 | H4 | 109.5° | 110.7° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 110.1° |
| H15 | C18 | H16 | 109.5° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C22 | C23 | C21 | 179.0° | 180.0° |
| O28 | C22 | C23 | C24 | 179.2° | 180.0° |
| O28 | C22 | C21 | C2 | 2.6° | 0.0° |
| O28 | C22 | C21 | C26 | 178.0° | 179.8° |
| O28 | C22 | C23 | H19 | 0.8° | 0.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.1° | 0.3° |
| C23 | C22 | C21 | C2 | 178.5° | 180.0° |
| C23 | C22 | C21 | C26 | 3.1° | 0.2° |
| C22 | C23 | C24 | H9 | 178.9° | 180.0° |
| C23 | C22 | O28 | H20 | 180.0° | 90.0° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C23 | C24 | C25 | H9 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.4° | 0.3° |
| C23 | C24 | C25 | H18 | 179.7° | 180.0° |
| C22 | C21 | C2 | N1 | 11.8° | 48.0° |
| C22 | C21 | C2 | C26 | 175.2° | 179.7° |
| C22 | C21 | C2 | C3 | 167.1° | 131.9° |
| C22 | C21 | C26 | C25 | 4.6° | 0.2° |
| C22 | C21 | C26 | F27 | 179.9° | 179.8° |
| C21 | C22 | C23 | H19 | 179.8° | 179.9° |
| C21 | C22 | O28 | H20 | 1.0° | 90.0° |
| N1 | C20 | C19 | H8 | 180.0° | 180.0° |
| N1 | C20 | C19 | C18 | 177.1° | 180.0° |
| N1 | C20 | C19 | C4 | 2.6° | 0.0° |
| C20 | N1 | C2 | C21 | 177.7° | 180.0° |
| C20 | N1 | C2 | C3 | 1.3° | 0.1° |
| C19 | C20 | N1 | C2 | 3.1° | 0.1° |
| C20 | C19 | C18 | C4 | 179.6° | 179.9° |
| C20 | C19 | C18 | C8 | 179.3° | 180.0° |
| C20 | C19 | C4 | C3 | 0.2° | 0.1° |
| C20 | C19 | C4 | C5 | 179.8° | 179.9° |
| C20 | C19 | C18 | H15 | 59.2° | 58.0° |
| C20 | C19 | C18 | H16 | 57.8° | 58.1° |
| N1 | C2 | C21 | C3 | 178.9° | 179.9° |
| N1 | C2 | C21 | C26 | 163.4° | 132.3° |
| N1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C2 | N1 | C20 | H8 | 176.8° | 180.0° |
| N1 | C2 | C3 | H17 | 179.0° | 179.9° |
| C12 | C13 | C9 | H3 | 119.1° | 118.4° |
| C12 | C13 | C9 | H4 | 119.1° | 118.4° |
| C13 | C12 | N11 | H12 | 118.5° | 119.4° |
| C13 | C12 | N11 | H13 | 118.6° | 119.4° |
| C13 | C12 | N11 | C14 | 167.2° | 178.9° |
| C13 | C12 | N11 | C10 | 11.7° | 1.1° |
| C12 | C13 | C9 | C8 | 163.6° | 153.6° |
| C12 | C13 | C9 | C10 | 42.0° | 35.5° |
| C12 | C13 | H3 | H4 | 122.6° | 123.2° |
| C13 | C12 | H12 | H13 | 124.1° | 121.1° |
| C12 | C13 | C9 | H14 | 73.2° | 82.7° |
| C9 | C13 | C12 | N11 | 32.6° | 22.2° |
| C13 | C9 | C8 | C18 | 15.1° | 66.4° |
| C13 | C9 | C10 | N11 | 33.7° | 37.0° |
| C13 | C9 | C8 | C10 | 115.6° | 112.1° |
| C13 | C9 | C8 | H14 | 122.8° | 123.8° |
| C13 | C9 | C8 | N7 | 166.7° | 113.6° |
| C13 | C9 | C10 | H14 | 115.0° | 118.1° |
| C13 | C9 | C10 | H1 | 85.2° | 81.9° |
| C13 | C9 | C10 | H2 | 152.6° | 155.9° |
| C9 | C13 | H3 | H4 | 122.7° | 123.2° |
| C9 | C13 | C12 | H12 | 151.2° | 141.6° |
| C9 | C13 | C12 | H13 | 85.9° | 97.2° |
| C12 | N11 | C14 | C16 | 3.6° | 0.0° |
| C12 | N11 | C14 | C10 | 178.8° | 180.0° |
| C12 | N11 | C10 | C9 | 14.1° | 24.2° |
| C12 | N11 | C14 | O15 | 177.8° | 180.0° |
| C12 | N11 | C10 | H1 | 104.8° | 94.7° |
| C12 | N11 | C10 | H2 | 133.0° | 143.0° |
| N11 | C12 | C13 | H3 | 151.7° | 140.6° |
| N11 | C12 | C13 | H4 | 86.5° | 96.2° |
| N11 | C12 | H12 | H13 | 124.1° | 121.1° |
| C19 | C18 | C8 | H15 | 121.5° | 122.0° |
| C19 | C18 | C8 | H16 | 121.5° | 121.9° |
| C19 | C18 | C8 | C9 | 179.7° | 180.0° |
| C19 | C18 | C8 | N7 | 1.5° | 0.0° |
| C18 | C19 | C4 | C3 | 179.4° | 180.0° |
| C18 | C19 | C4 | C5 | 0.6° | 0.1° |
| C18 | C19 | C20 | H8 | 2.9° | 0.1° |
| C19 | C18 | H15 | H16 | 115.3° | 116.3° |
| C8 | C18 | C19 | C4 | 0.3° | 0.1° |
| C18 | C8 | C9 | N7 | 178.2° | 180.0° |
| C18 | C8 | C9 | C10 | 130.7° | 178.5° |
| C18 | C8 | N7 | C5 | 4.6° | 0.0° |
| C18 | C8 | C9 | H14 | 107.7° | 57.4° |
| C8 | C18 | H15 | H16 | 115.3° | 116.3° |
| C19 | C4 | C3 | C2 | 1.5° | 0.1° |
| C19 | C4 | C3 | C5 | 180.0° | 179.9° |
| C19 | C4 | C5 | N7 | 3.3° | 0.1° |
| C19 | C4 | C5 | O6 | 179.2° | 180.0° |
| C4 | C19 | C20 | H8 | 177.4° | 180.0° |
| C4 | C19 | C18 | H15 | 121.1° | 121.9° |
| C4 | C19 | C18 | H16 | 121.8° | 121.9° |
| C19 | C4 | C3 | H17 | 178.5° | 179.9° |
| C24 | C25 | C26 | C21 | 3.3° | 0.0° |
| C24 | C25 | C26 | H18 | 180.0° | 179.7° |
| C24 | C25 | C26 | F27 | 178.6° | 180.0° |
| C25 | C24 | C23 | H19 | 178.8° | 179.8° |
| C21 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C21 | C26 | C25 | 180.0° | 180.0° |
| C2 | C21 | C26 | F27 | 4.8° | 0.0° |
| C21 | C2 | C3 | H17 | 0.1° | 0.0° |
| C26 | C21 | C2 | C3 | 17.7° | 47.8° |
| C21 | C26 | C25 | F27 | 175.3° | 180.0° |
| C21 | C26 | C25 | H18 | 176.7° | 179.7° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C14 | C16 | C17 | H10 | 120.3° | 120.1° |
| C14 | C16 | C17 | H11 | 120.4° | 120.0° |
| C16 | C14 | N11 | O15 | 178.6° | 180.0° |
| C16 | C14 | N11 | C10 | 177.6° | 180.0° |
| C14 | C16 | C17 | H5 | 180.0° | 59.9° |
| C14 | C16 | C17 | H6 | 60.0° | 180.0° |
| C14 | C16 | C17 | H7 | 60.0° | 60.0° |
| C14 | C16 | H10 | H11 | 118.9° | 120.0° |
| C17 | C16 | C14 | N11 | 146.6° | 180.0° |
| C17 | C16 | C14 | O15 | 32.0° | 0.0° |
| C16 | C17 | H5 | H6 | 120.0° | 120.1° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | C16 | H10 | H11 | 118.9° | 119.9° |
| C14 | N11 | C10 | C9 | 167.0° | 155.8° |
| C14 | N11 | C10 | H1 | 74.1° | 85.3° |
| C14 | N11 | C10 | H2 | 48.1° | 37.0° |
| N11 | C14 | C16 | H10 | 93.1° | 60.0° |
| N11 | C14 | C16 | H11 | 26.2° | 60.0° |
| C14 | N11 | C12 | H12 | 48.6° | 61.7° |
| C14 | N11 | C12 | H13 | 74.3° | 59.6° |
| N11 | C10 | C9 | C8 | 156.8° | 155.0° |
| N11 | C10 | C9 | H1 | 118.9° | 118.9° |
| N11 | C10 | C9 | H2 | 118.9° | 118.9° |
| C10 | N11 | C14 | O15 | 1.0° | 0.0° |
| N11 | C10 | H1 | H2 | 123.2° | 122.3° |
| C10 | N11 | C12 | H12 | 130.2° | 118.3° |
| C10 | N11 | C12 | H13 | 106.9° | 120.5° |
| N11 | C10 | C9 | H14 | 81.3° | 81.0° |
| C8 | C9 | C10 | H14 | 121.8° | 123.9° |
| C9 | C8 | N7 | C5 | 177.1° | 180.0° |
| C8 | C9 | C10 | H1 | 37.9° | 36.1° |
| C8 | C9 | C10 | H2 | 84.3° | 86.1° |
| C8 | C9 | C13 | H3 | 77.3° | 88.0° |
| C8 | C9 | C13 | H4 | 44.5° | 35.2° |
| C9 | C8 | C18 | H15 | 58.8° | 58.0° |
| C9 | C8 | C18 | H16 | 58.3° | 58.1° |
| N7 | C8 | C9 | C10 | 51.1° | 1.5° |
| C8 | N7 | C5 | C4 | 5.5° | 0.1° |
| C8 | N7 | C5 | O6 | 176.7° | 180.0° |
| N7 | C8 | C9 | H14 | 70.5° | 122.6° |
| N7 | C8 | C18 | H15 | 123.0° | 122.0° |
| N7 | C8 | C18 | H16 | 119.9° | 121.9° |
| C9 | C10 | H1 | H2 | 123.2° | 122.2° |
| C10 | C9 | C13 | H3 | 161.0° | 153.9° |
| C10 | C9 | C13 | H4 | 77.1° | 82.9° |
| C3 | C4 | C5 | N7 | 176.7° | 180.0° |
| C3 | C4 | C5 | O6 | 0.9° | 0.1° |
| C4 | C5 | N7 | O6 | 177.7° | 179.9° |
| C5 | C4 | C3 | H17 | 1.5° | 0.0° |
| O15 | C14 | C16 | H10 | 88.4° | 120.0° |
| O15 | C14 | C16 | H11 | 152.3° | 120.0° |
| C26 | C25 | C24 | H9 | 179.6° | 180.0° |
| F27 | C26 | C25 | H18 | 1.4° | 0.3° |
| H1 | C10 | C9 | H14 | 159.8° | 160.0° |
| H2 | C10 | C9 | H14 | 37.6° | 37.8° |
| H3 | C13 | C12 | H12 | 89.7° | 100.0° |
| H3 | C13 | C12 | H13 | 33.2° | 21.2° |
| H3 | C13 | C9 | H14 | 45.9° | 35.8° |
| H4 | C13 | C12 | H12 | 32.1° | 23.2° |
| H4 | C13 | C12 | H13 | 155.0° | 144.4° |
| H4 | C13 | C9 | H14 | 167.7° | 159.0° |
| H5 | C17 | H6 | H7 | 120.0° | 119.9° |
| H5 | C17 | C16 | H10 | 59.7° | 180.0° |
| H5 | C17 | C16 | H11 | 59.6° | 60.1° |
| H6 | C17 | C16 | H10 | 179.7° | 59.9° |
| H6 | C17 | C16 | H11 | 60.3° | 60.0° |
| H7 | C17 | C16 | H10 | 60.4° | 60.0° |
| H7 | C17 | C16 | H11 | 179.7° | 180.0° |
| H9 | C24 | C25 | H18 | 0.4° | 0.3° |
| H9 | C24 | C23 | H19 | 1.1° | 0.1° |
