MZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| C3 | C8 | sing | 1.51Å | 1.41Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.40Å | |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | F28 | sing | 1.35Å | 1.34Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| N12 | C17 | sing | 1.47Å | 1.45Å | |
| C4 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C7 | C9 | sing | 1.51Å | 1.46Å | |
| C7 | N6 | doub | 1.29Å | 1.33Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| C9 | C17 | sing | 1.55Å | 1.52Å | |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.35Å | |
| N6 | C5 | sing | 1.34Å | 1.32Å | |
| C5 | O18 | doub | 1.22Å | 1.24Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C21 | 120.6° | 119.9° |
| C27 | C26 | C25 | 119.4° | 120.2° |
| C27 | C26 | H10 | 120.3° | 120.0° |
| C26 | C27 | H20 | 119.7° | 120.0° |
| C27 | C21 | C20 | 119.6° | 120.1° |
| C27 | C21 | C22 | 119.0° | 119.8° |
| C21 | C27 | H20 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C2 | C1 | C20 | 120.2° | 120.2° |
| C1 | C2 | H18 | 120.0° | 120.1° |
| C2 | C1 | H19 | 119.9° | 119.9° |
| C2 | C3 | C8 | 122.5° | 121.9° |
| C2 | C3 | C4 | 119.0° | 120.7° |
| C3 | C2 | H18 | 120.0° | 120.1° |
| C26 | C25 | F28 | 121.4° | 119.9° |
| C26 | C25 | C24 | 119.8° | 120.2° |
| C25 | C26 | H10 | 120.3° | 119.9° |
| C1 | C20 | C21 | 121.6° | 119.9° |
| C1 | C20 | C19 | 118.6° | 120.2° |
| C20 | C1 | H19 | 119.9° | 119.9° |
| C11 | C10 | C9 | 105.2° | 103.0° |
| C10 | C11 | N12 | 102.8° | 107.2° |
| C11 | C10 | H3 | 110.5° | 110.6° |
| C11 | C10 | H4 | 110.5° | 110.7° |
| C10 | C11 | H14 | 111.1° | 109.9° |
| C10 | C11 | H15 | 111.1° | 109.9° |
| C10 | C9 | C7 | 115.3° | 111.0° |
| C10 | C9 | C17 | 103.7° | 101.6° |
| C9 | C10 | H3 | 110.5° | 110.7° |
| C9 | C10 | H4 | 110.6° | 110.8° |
| C10 | C9 | H16 | 108.2° | 111.0° |
| C11 | N12 | C13 | 126.7° | 125.6° |
| C11 | N12 | C17 | 113.1° | 108.7° |
| N12 | C11 | H14 | 111.1° | 109.9° |
| N12 | C11 | H15 | 111.1° | 109.9° |
| C8 | C3 | C4 | 118.4° | 117.4° |
| C3 | C8 | C7 | 121.0° | 117.2° |
| C3 | C8 | H1 | 106.5° | 107.9° |
| C3 | C8 | H2 | 106.5° | 107.9° |
| C3 | C4 | C19 | 121.5° | 119.6° |
| C3 | C4 | C5 | 117.7° | 119.0° |
| C8 | C7 | C9 | 123.4° | 119.8° |
| C8 | C7 | N6 | 120.3° | 120.4° |
| C7 | C8 | H1 | 106.5° | 107.9° |
| C7 | C8 | H2 | 106.5° | 107.9° |
| C21 | C20 | C19 | 119.7° | 119.9° |
| C20 | C21 | C22 | 121.4° | 120.1° |
| C20 | C19 | C4 | 120.5° | 119.4° |
| C20 | C19 | H17 | 119.7° | 120.3° |
| C21 | C22 | C24 | 119.8° | 119.8° |
| C21 | C22 | F23 | 123.2° | 120.1° |
| F28 | C25 | C24 | 118.8° | 119.9° |
| C25 | C24 | C22 | 121.3° | 120.1° |
| C25 | C24 | H9 | 119.4° | 120.0° |
| C13 | C15 | C16 | 113.9° | 109.5° |
| C15 | C13 | N12 | 118.7° | 120.0° |
| C15 | C13 | O14 | 121.3° | 120.0° |
| C13 | C15 | H5 | 108.4° | 109.5° |
| C13 | C15 | H6 | 108.4° | 109.5° |
| C16 | C15 | H5 | 108.3° | 109.5° |
| C16 | C15 | H6 | 108.4° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C13 | N12 | C17 | 120.2° | 125.7° |
| N12 | C13 | O14 | 120.0° | 120.0° |
| N12 | C17 | C9 | 104.4° | 104.9° |
| N12 | C17 | H7 | 110.7° | 110.4° |
| N12 | C17 | H8 | 110.7° | 110.4° |
| C19 | C4 | C5 | 120.8° | 121.3° |
| C4 | C19 | H17 | 119.7° | 120.3° |
| C4 | C5 | N6 | 120.0° | 121.9° |
| C4 | C5 | O18 | 121.4° | 119.0° |
| C9 | C7 | N6 | 116.3° | 119.8° |
| C7 | C9 | C17 | 112.1° | 111.0° |
| C7 | C9 | H16 | 109.0° | 110.9° |
| C7 | N6 | C5 | 122.4° | 124.1° |
| C9 | C17 | H7 | 110.7° | 110.3° |
| C9 | C17 | H8 | 110.7° | 110.5° |
| C17 | C9 | H16 | 108.3° | 111.0° |
| C24 | C22 | F23 | 117.0° | 120.1° |
| C22 | C24 | H9 | 119.4° | 120.0° |
| N6 | C5 | O18 | 118.6° | 119.1° |
| H1 | C8 | H2 | 109.5° | 107.8° |
| H3 | C10 | H4 | 109.5° | 110.8° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.4° | 110.3° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C21 | H20 | 180.0° | 180.0° |
| C27 | C26 | C25 | H10 | 180.0° | 180.0° |
| C26 | C27 | C21 | C20 | 179.6° | 179.9° |
| C26 | C27 | C21 | C22 | 0.8° | 0.3° |
| C27 | C26 | C25 | F28 | 179.1° | 180.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.3° |
| C21 | C27 | C26 | C25 | 0.2° | 0.0° |
| C27 | C21 | C20 | C1 | 33.9° | 130.2° |
| C27 | C21 | C20 | C22 | 179.6° | 179.6° |
| C27 | C21 | C20 | C19 | 143.9° | 50.3° |
| C27 | C21 | C22 | C24 | 1.0° | 0.3° |
| C27 | C21 | C22 | F23 | 179.3° | 179.8° |
| C21 | C27 | C26 | H10 | 179.8° | 180.0° |
| C1 | C2 | C3 | H18 | 180.0° | 179.7° |
| C2 | C1 | C20 | H19 | 180.0° | 179.6° |
| C1 | C2 | C3 | C8 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C20 | C21 | 179.8° | 180.0° |
| C2 | C1 | C20 | C19 | 1.9° | 0.6° |
| C3 | C2 | C1 | C20 | 1.2° | 0.3° |
| C2 | C3 | C8 | C4 | 178.4° | 180.0° |
| C2 | C3 | C8 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C19 | 1.0° | 0.0° |
| C2 | C3 | C4 | C5 | 179.6° | 179.7° |
| C2 | C3 | C8 | H1 | 58.9° | 58.0° |
| C2 | C3 | C8 | H2 | 57.9° | 58.1° |
| C3 | C2 | C1 | H19 | 178.8° | 179.9° |
| C26 | C25 | F28 | C24 | 179.3° | 179.7° |
| C26 | C25 | C24 | C22 | 0.0° | 0.3° |
| C26 | C25 | C24 | H9 | 180.0° | 179.8° |
| C25 | C26 | C27 | H20 | 179.8° | 180.0° |
| C1 | C20 | C21 | C19 | 177.8° | 179.4° |
| C1 | C20 | C21 | C22 | 145.7° | 49.4° |
| C1 | C20 | C19 | C4 | 2.2° | 0.6° |
| C1 | C20 | C19 | H17 | 177.8° | 179.4° |
| C20 | C1 | C2 | H18 | 178.8° | 180.0° |
| C11 | C10 | C9 | H3 | 119.3° | 118.3° |
| C11 | C10 | C9 | H4 | 119.3° | 118.4° |
| C10 | C11 | N12 | H14 | 118.9° | 119.4° |
| C10 | C11 | N12 | H15 | 118.9° | 119.4° |
| C10 | C11 | N12 | C13 | 166.1° | 178.9° |
| C10 | C11 | N12 | C17 | 11.8° | 1.0° |
| C11 | C10 | C9 | C7 | 156.5° | 153.6° |
| C11 | C10 | C9 | C17 | 33.6° | 35.5° |
| C11 | C10 | H3 | H4 | 122.0° | 123.2° |
| C10 | C11 | H14 | H15 | 123.1° | 121.1° |
| C11 | C10 | C9 | H16 | 81.2° | 82.5° |
| C9 | C10 | C11 | N12 | 27.7° | 22.2° |
| C10 | C9 | C7 | C8 | 18.4° | 66.7° |
| C10 | C9 | C17 | N12 | 25.9° | 37.0° |
| C10 | C9 | C7 | C17 | 118.3° | 112.2° |
| C10 | C9 | C7 | H16 | 121.8° | 123.9° |
| C10 | C9 | C7 | N6 | 161.4° | 113.5° |
| C10 | C9 | C17 | H16 | 114.7° | 118.0° |
| C9 | C10 | H3 | H4 | 122.0° | 123.3° |
| C10 | C9 | C17 | H7 | 93.3° | 81.9° |
| C10 | C9 | C17 | H8 | 145.1° | 155.9° |
| C9 | C10 | C11 | H14 | 146.7° | 141.6° |
| C9 | C10 | C11 | H15 | 91.2° | 97.2° |
| C11 | N12 | C13 | C15 | 5.6° | 0.1° |
| C11 | N12 | C13 | C17 | 177.8° | 179.9° |
| C11 | N12 | C13 | O14 | 172.9° | 179.9° |
| C11 | N12 | C17 | C9 | 9.0° | 24.1° |
| N12 | C11 | C10 | H3 | 147.1° | 140.6° |
| N12 | C11 | C10 | H4 | 91.6° | 96.2° |
| C11 | N12 | C17 | H7 | 110.2° | 94.7° |
| C11 | N12 | C17 | H8 | 128.2° | 143.1° |
| N12 | C11 | H14 | H15 | 123.1° | 121.1° |
| C3 | C8 | C7 | H1 | 121.6° | 121.9° |
| C3 | C8 | C7 | H2 | 121.6° | 121.9° |
| C8 | C3 | C4 | C19 | 179.5° | 180.0° |
| C8 | C3 | C4 | C5 | 1.1° | 0.3° |
| C3 | C8 | C7 | C9 | 179.1° | 180.0° |
| C3 | C8 | C7 | N6 | 0.8° | 0.2° |
| C3 | C8 | H1 | H2 | 114.8° | 116.2° |
| C8 | C3 | C2 | H18 | 0.9° | 0.3° |
| C4 | C3 | C8 | C7 | 1.1° | 0.1° |
| C3 | C4 | C19 | C20 | 1.8° | 0.3° |
| C3 | C4 | C19 | C5 | 179.5° | 179.7° |
| C3 | C4 | C5 | N6 | 0.8° | 0.3° |
| C3 | C4 | C5 | O18 | 179.3° | 179.7° |
| C4 | C3 | C8 | H1 | 122.7° | 122.0° |
| C4 | C3 | C8 | H2 | 120.6° | 121.9° |
| C3 | C4 | C19 | H17 | 178.2° | 179.7° |
| C4 | C3 | C2 | H18 | 179.3° | 179.8° |
| C8 | C7 | C9 | N6 | 179.8° | 179.7° |
| C8 | C7 | C9 | C17 | 136.7° | 178.9° |
| C8 | C7 | N6 | C5 | 0.5° | 0.3° |
| C7 | C8 | H1 | H2 | 114.8° | 116.3° |
| C8 | C7 | C9 | H16 | 103.4° | 57.2° |
| C21 | C20 | C19 | C4 | 179.9° | 180.0° |
| C20 | C21 | C22 | C24 | 179.4° | 179.9° |
| C20 | C21 | C22 | F23 | 0.3° | 0.1° |
| C21 | C20 | C19 | H17 | 0.1° | 0.0° |
| C21 | C20 | C1 | H19 | 0.2° | 0.4° |
| C20 | C21 | C27 | H20 | 0.4° | 0.1° |
| C19 | C20 | C21 | C22 | 36.5° | 130.0° |
| C20 | C19 | C4 | H17 | 180.0° | 180.0° |
| C20 | C19 | C4 | C5 | 178.8° | 180.0° |
| C19 | C20 | C1 | H19 | 178.1° | 179.8° |
| C21 | C22 | C24 | C25 | 0.6° | 0.0° |
| C21 | C22 | C24 | F23 | 179.8° | 179.9° |
| C21 | C22 | C24 | H9 | 179.4° | 179.9° |
| C22 | C21 | C27 | H20 | 179.2° | 179.7° |
| F28 | C25 | C24 | C22 | 179.3° | 180.0° |
| F28 | C25 | C24 | H9 | 0.7° | 0.1° |
| F28 | C25 | C26 | H10 | 0.9° | 0.0° |
| C25 | C24 | C22 | H9 | 180.0° | 179.9° |
| C25 | C24 | C22 | F23 | 179.6° | 179.9° |
| C24 | C25 | C26 | H10 | 179.8° | 179.7° |
| C13 | C15 | C16 | H5 | 120.7° | 120.0° |
| C13 | C15 | C16 | H6 | 120.6° | 120.0° |
| C15 | C13 | N12 | O14 | 178.5° | 180.0° |
| C15 | C13 | N12 | C17 | 176.6° | 180.0° |
| C13 | C15 | H5 | H6 | 118.0° | 120.0° |
| C13 | C15 | C16 | H11 | 180.0° | 180.0° |
| C13 | C15 | C16 | H12 | 60.0° | 60.0° |
| C13 | C15 | C16 | H13 | 60.0° | 60.0° |
| C16 | C15 | C13 | N12 | 139.6° | 180.0° |
| C16 | C15 | C13 | O14 | 42.0° | 0.0° |
| C16 | C15 | H5 | H6 | 118.0° | 120.0° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| C15 | C16 | H11 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C13 | N12 | C17 | C9 | 173.0° | 155.8° |
| N12 | C13 | C15 | H5 | 99.8° | 60.0° |
| N12 | C13 | C15 | H6 | 18.9° | 60.0° |
| C13 | N12 | C17 | H7 | 67.8° | 85.4° |
| C13 | N12 | C17 | H8 | 53.7° | 36.9° |
| C13 | N12 | C11 | H14 | 47.2° | 61.7° |
| C13 | N12 | C11 | H15 | 74.9° | 59.5° |
| N12 | C17 | C9 | C7 | 150.8° | 155.1° |
| C17 | N12 | C13 | O14 | 4.9° | 0.0° |
| N12 | C17 | C9 | H7 | 119.2° | 118.8° |
| N12 | C17 | C9 | H8 | 119.2° | 118.9° |
| N12 | C17 | H7 | H8 | 122.3° | 122.3° |
| C17 | N12 | C11 | H14 | 130.7° | 118.3° |
| C17 | N12 | C11 | H15 | 107.1° | 120.4° |
| N12 | C17 | C9 | H16 | 88.9° | 81.0° |
| C19 | C4 | C5 | N6 | 179.7° | 180.0° |
| C19 | C4 | C5 | O18 | 0.2° | 0.0° |
| C4 | C5 | N6 | C7 | 0.5° | 0.0° |
| C4 | C5 | N6 | O18 | 179.9° | 180.0° |
| C5 | C4 | C19 | H17 | 1.2° | 0.0° |
| C7 | C9 | C17 | H16 | 120.3° | 123.9° |
| C9 | C7 | N6 | C5 | 179.3° | 180.0° |
| C9 | C7 | C8 | H1 | 57.4° | 58.1° |
| C9 | C7 | C8 | H2 | 59.3° | 58.1° |
| C7 | C9 | C10 | H3 | 84.2° | 88.1° |
| C7 | C9 | C10 | H4 | 37.2° | 35.2° |
| C7 | C9 | C17 | H7 | 31.7° | 36.2° |
| C7 | C9 | C17 | H8 | 89.9° | 86.0° |
| N6 | C7 | C9 | C17 | 43.1° | 1.4° |
| C7 | N6 | C5 | O18 | 179.6° | 180.0° |
| N6 | C7 | C8 | H1 | 122.4° | 121.7° |
| N6 | C7 | C8 | H2 | 120.8° | 122.1° |
| N6 | C7 | C9 | H16 | 76.8° | 122.6° |
| O14 | C13 | C15 | H5 | 78.7° | 120.0° |
| O14 | C13 | C15 | H6 | 162.6° | 120.0° |
| C17 | C9 | C10 | H3 | 152.9° | 153.8° |
| C17 | C9 | C10 | H4 | 85.7° | 82.9° |
| C9 | C17 | H7 | H8 | 122.4° | 122.3° |
| F23 | C22 | C24 | H9 | 0.4° | 0.0° |
| H3 | C10 | C11 | H14 | 94.0° | 100.0° |
| H3 | C10 | C11 | H15 | 28.1° | 21.2° |
| H3 | C10 | C9 | H16 | 38.1° | 35.8° |
| H4 | C10 | C11 | H14 | 27.3° | 23.2° |
| H4 | C10 | C11 | H15 | 149.5° | 144.4° |
| H4 | C10 | C9 | H16 | 159.5° | 159.1° |
| H5 | C15 | C16 | H11 | 59.3° | 60.0° |
| H5 | C15 | C16 | H12 | 179.3° | NaN° |
| H5 | C15 | C16 | H13 | 60.7° | 60.0° |
| H6 | C15 | C16 | H11 | 59.4° | 60.0° |
| H6 | C15 | C16 | H12 | 60.7° | 60.0° |
| H6 | C15 | C16 | H13 | 179.4° | 180.0° |
| H7 | C17 | C9 | H16 | 152.0° | 160.1° |
| H8 | C17 | C9 | H16 | 30.3° | 37.9° |
| H10 | C26 | C27 | H20 | 0.2° | 0.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H18 | C2 | C1 | H19 | 1.2° | 0.4° |
