UQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | sing | 1.44Å | 1.43Å | |
| O3 | C14 | sing | 1.36Å | 1.38Å | |
| C16 | O4 | sing | 1.44Å | 1.42Å | |
| C1 | C2 | doub | 1.33Å | 1.32Å | |
| O4 | C13 | sing | 1.37Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| C15 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| C13 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.35Å | 1.41Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C8 | doub | 1.21Å | 1.23Å | |
| N1 | C4 | sing | 1.46Å | 1.48Å | |
| N1 | C7 | sing | 1.46Å | 1.51Å | |
| C9 | N2 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | C7 | sing | 1.51Å | 1.55Å | |
| C7 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | O5 | sing | 1.36Å | 1.37Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O3 | C14 | 103.9° | 105.5° |
| O3 | C16 | O4 | 107.4° | 103.8° |
| O3 | C16 | H18 | 110.0° | 110.5° |
| O3 | C16 | H19 | 110.0° | 110.6° |
| O3 | C14 | C15 | 128.4° | 131.6° |
| O3 | C14 | C13 | 109.3° | 108.6° |
| C16 | O4 | C13 | 103.7° | 105.5° |
| O4 | C16 | H18 | 110.0° | 110.5° |
| O4 | C16 | H19 | 110.0° | 110.6° |
| C1 | C2 | C3 | 122.5° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H15 | 118.7° | 120.0° |
| O4 | C13 | C14 | 109.8° | 108.7° |
| O4 | C13 | C12 | 128.2° | 131.5° |
| C15 | C14 | C13 | 122.3° | 119.8° |
| C14 | C15 | C10 | 116.9° | 120.0° |
| C14 | C15 | H16 | 121.6° | 120.0° |
| C14 | C13 | C12 | 122.0° | 119.9° |
| C2 | C3 | O1 | 117.2° | 120.0° |
| C2 | C3 | N1 | 122.1° | 120.0° |
| C3 | C2 | H15 | 118.7° | 120.0° |
| C15 | C10 | C9 | 120.4° | 119.9° |
| C15 | C10 | C11 | 120.2° | 120.2° |
| C10 | C15 | H16 | 121.5° | 120.0° |
| O1 | C3 | N1 | 120.7° | 120.0° |
| C13 | C12 | C11 | 116.3° | 120.0° |
| C13 | C12 | H14 | 121.8° | 120.0° |
| C6 | C5 | C4 | 112.5° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C6 | C5 | H6 | 108.7° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| C3 | N1 | C4 | 118.0° | 120.0° |
| C3 | N1 | C7 | 121.7° | 120.0° |
| C9 | C10 | C11 | 119.5° | 119.9° |
| C10 | C9 | N2 | 112.8° | 109.5° |
| C10 | C9 | H11 | 108.7° | 109.5° |
| C10 | C9 | H12 | 108.6° | 109.4° |
| C10 | C11 | C12 | 122.4° | 120.1° |
| C10 | C11 | H13 | 118.8° | 119.9° |
| C12 | C11 | H13 | 118.8° | 119.9° |
| C11 | C12 | H14 | 121.9° | 120.0° |
| O2 | C8 | N2 | 123.3° | 120.0° |
| O2 | C8 | C7 | 120.5° | 120.0° |
| C4 | N1 | C7 | 120.1° | 120.0° |
| N1 | C4 | C5 | 114.9° | 109.4° |
| N1 | C4 | H3 | 108.1° | 109.5° |
| N1 | C4 | H4 | 108.1° | 109.5° |
| N1 | C7 | C8 | 109.1° | 109.5° |
| N1 | C7 | C17 | 118.5° | 109.5° |
| N1 | C7 | H10 | 107.8° | 109.5° |
| C9 | N2 | C8 | 121.9° | 120.0° |
| N2 | C9 | H11 | 108.6° | 109.5° |
| N2 | C9 | H12 | 108.6° | 109.5° |
| C9 | N2 | H17 | 119.0° | 120.0° |
| C5 | C4 | H3 | 108.1° | 109.4° |
| C5 | C4 | H4 | 108.1° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| C4 | C5 | H6 | 108.7° | 109.4° |
| N2 | C8 | C7 | 116.2° | 120.1° |
| C8 | N2 | H17 | 119.1° | 120.0° |
| C8 | C7 | C17 | 106.1° | 109.5° |
| C8 | C7 | H10 | 107.4° | 109.4° |
| C7 | C17 | C22 | 119.9° | 120.0° |
| C7 | C17 | C18 | 122.2° | 119.9° |
| C17 | C7 | H10 | 107.5° | 109.4° |
| C22 | C17 | C18 | 117.8° | 120.1° |
| C17 | C22 | C21 | 121.5° | 120.0° |
| C17 | C22 | H24 | 119.2° | 120.0° |
| C17 | C18 | C19 | 120.9° | 120.1° |
| C17 | C18 | H20 | 119.5° | 120.0° |
| C22 | C21 | O5 | 120.0° | 120.1° |
| C22 | C21 | C20 | 119.7° | 119.8° |
| C21 | C22 | H24 | 119.3° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C19 | C18 | H20 | 119.5° | 120.0° |
| C18 | C19 | H21 | 119.7° | 119.9° |
| O5 | C21 | C20 | 120.3° | 120.1° |
| C21 | O5 | H23 | 109.5° | 114.0° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C21 | C20 | H22 | 120.3° | 120.1° |
| C20 | C19 | H21 | 119.7° | 120.0° |
| C19 | C20 | H22 | 120.3° | 120.0° |
| H1 | C1 | H2 | 120.0° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.4° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | O4 | H18 | 119.7° | 118.5° |
| O3 | C16 | O4 | H19 | 119.7° | 118.6° |
| O3 | C16 | O4 | C13 | 23.5° | 27.0° |
| C16 | O3 | C14 | C15 | 164.8° | 162.8° |
| C16 | O3 | C14 | C13 | 14.4° | 17.2° |
| O3 | C16 | H18 | H19 | 120.9° | 122.9° |
| C14 | O3 | C16 | O4 | 23.5° | 27.1° |
| O3 | C14 | C13 | O4 | 0.0° | 0.0° |
| O3 | C14 | C15 | C13 | 179.2° | 180.0° |
| O3 | C14 | C15 | C10 | 179.5° | 180.0° |
| O3 | C14 | C13 | C12 | 179.4° | 179.9° |
| O3 | C14 | C15 | H16 | 0.5° | 0.0° |
| C14 | O3 | C16 | H18 | 96.2° | 91.5° |
| C14 | O3 | C16 | H19 | 143.2° | 145.7° |
| C16 | O4 | C13 | C14 | 14.6° | 17.2° |
| C16 | O4 | C13 | C12 | 164.8° | 162.7° |
| O4 | C16 | H18 | H19 | 121.0° | 122.8° |
| C1 | C2 | C3 | H15 | 180.0° | 179.9° |
| C1 | C2 | C3 | O1 | 23.5° | 0.1° |
| C1 | C2 | C3 | N1 | 154.1° | 180.0° |
| C2 | C1 | H1 | H2 | 180.0° | 179.7° |
| O4 | C13 | C14 | C15 | 179.3° | 180.0° |
| O4 | C13 | C14 | C12 | 179.4° | 179.9° |
| O4 | C13 | C12 | C11 | 179.4° | 180.0° |
| O4 | C13 | C12 | H14 | 0.6° | 0.1° |
| C13 | O4 | C16 | H18 | 96.2° | 91.5° |
| C13 | O4 | C16 | H19 | 143.1° | 145.7° |
| C14 | C15 | C10 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C10 | C9 | 179.7° | 180.0° |
| C14 | C15 | C10 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | C10 | 0.3° | 0.1° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H16 | 179.7° | 180.0° |
| C2 | C3 | O1 | N1 | 177.6° | 180.0° |
| C2 | C3 | N1 | C4 | 25.6° | 0.0° |
| C2 | C3 | N1 | C7 | 149.9° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C15 | C10 | C9 | C11 | 179.9° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C9 | N2 | 116.8° | 90.0° |
| C15 | C10 | C9 | H11 | 3.7° | 30.0° |
| C15 | C10 | C9 | H12 | 122.7° | 150.0° |
| C15 | C10 | C11 | H13 | 179.8° | 180.0° |
| O1 | C3 | N1 | C4 | 151.8° | 179.9° |
| O1 | C3 | N1 | C7 | 32.7° | 0.0° |
| O1 | C3 | C2 | H15 | 156.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | H13 | 179.9° | 180.0° |
| C6 | C5 | C4 | N1 | 71.9° | 174.8° |
| C6 | C5 | C4 | H5 | 120.5° | 120.0° |
| C6 | C5 | C4 | H6 | 120.5° | 120.0° |
| C6 | C5 | C4 | H3 | 167.3° | 65.2° |
| C6 | C5 | C4 | H4 | 48.9° | 54.8° |
| C6 | C5 | H5 | H6 | 118.6° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.0° | 119.9° |
| C3 | N1 | C4 | C7 | 175.6° | 179.9° |
| C3 | N1 | C4 | C5 | 92.2° | 84.9° |
| C3 | N1 | C7 | C8 | 24.9° | 178.1° |
| C3 | N1 | C7 | C17 | 146.3° | 61.8° |
| C3 | N1 | C4 | H3 | 147.0° | 155.2° |
| C3 | N1 | C4 | H4 | 28.5° | 35.1° |
| C3 | N1 | C7 | H10 | 91.4° | 58.1° |
| N1 | C3 | C2 | H15 | 25.9° | 0.0° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | C9 | N2 | H11 | 120.5° | 120.0° |
| C10 | C9 | N2 | H12 | 120.5° | 120.0° |
| C10 | C9 | N2 | C8 | 135.4° | 180.0° |
| C10 | C9 | H11 | H12 | 118.5° | 119.9° |
| C9 | C10 | C11 | H13 | 0.1° | 0.0° |
| C9 | C10 | C15 | H16 | 0.3° | 0.0° |
| C10 | C9 | N2 | H17 | 44.6° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | N2 | 63.2° | 90.0° |
| C11 | C10 | C9 | H11 | 176.3° | 150.0° |
| C11 | C10 | C9 | H12 | 57.3° | 30.0° |
| C10 | C11 | C12 | H14 | 179.9° | 180.0° |
| C11 | C10 | C15 | H16 | 179.7° | 180.0° |
| O2 | C8 | C7 | N1 | 65.8° | 52.0° |
| O2 | C8 | N2 | C9 | 2.4° | 0.0° |
| O2 | C8 | N2 | C7 | 178.9° | 180.0° |
| O2 | C8 | C7 | C17 | 62.9° | 68.0° |
| O2 | C8 | C7 | H10 | 177.6° | 172.0° |
| O2 | C8 | N2 | H17 | 177.6° | 180.0° |
| N1 | C4 | C5 | H3 | 120.8° | 120.0° |
| N1 | C4 | C5 | H4 | 120.8° | 120.0° |
| C4 | N1 | C7 | C8 | 159.7° | 1.8° |
| C4 | N1 | C7 | C17 | 38.3° | 118.2° |
| N1 | C4 | H3 | H4 | 117.5° | 120.1° |
| N1 | C4 | C5 | H5 | 167.6° | 65.2° |
| N1 | C4 | C5 | H6 | 48.6° | 54.8° |
| C4 | N1 | C7 | H10 | 84.0° | 121.8° |
| C7 | N1 | C4 | C5 | 92.2° | 95.2° |
| N1 | C7 | C8 | N2 | 115.2° | 128.0° |
| N1 | C7 | C8 | C17 | 128.7° | 120.0° |
| N1 | C7 | C8 | H10 | 116.5° | 120.0° |
| N1 | C7 | C17 | H10 | 122.5° | 120.0° |
| N1 | C7 | C17 | C22 | 139.7° | 140.2° |
| N1 | C7 | C17 | C18 | 42.2° | 40.1° |
| C7 | N1 | C4 | H3 | 28.6° | 24.7° |
| C7 | N1 | C4 | H4 | 147.0° | 144.8° |
| C9 | N2 | C8 | H17 | 180.0° | 180.0° |
| C9 | N2 | C8 | C7 | 176.5° | 180.0° |
| N2 | C9 | H11 | H12 | 118.5° | 120.0° |
| C5 | C4 | H3 | H4 | 117.5° | 120.0° |
| C4 | C5 | H5 | H6 | 118.6° | 120.0° |
| C4 | C5 | C6 | H7 | 180.0° | 60.0° |
| C4 | C5 | C6 | H8 | 60.0° | 60.0° |
| C4 | C5 | C6 | H9 | 60.0° | 180.0° |
| N2 | C8 | C7 | C17 | 116.1° | 112.0° |
| N2 | C8 | C7 | H10 | 1.3° | 8.0° |
| C8 | N2 | C9 | H11 | 14.8° | 60.0° |
| C8 | N2 | C9 | H12 | 104.1° | 60.1° |
| C8 | C7 | C17 | H10 | 114.6° | 120.0° |
| C8 | C7 | C17 | C22 | 16.8° | 99.7° |
| C8 | C7 | C17 | C18 | 165.1° | 80.0° |
| C7 | C8 | N2 | H17 | 3.5° | 0.0° |
| C7 | C17 | C22 | C18 | 178.1° | 179.7° |
| C7 | C17 | C22 | C21 | 179.6° | 179.8° |
| C7 | C17 | C18 | C19 | 179.5° | 179.9° |
| C7 | C17 | C18 | H20 | 0.5° | 0.0° |
| C7 | C17 | C22 | H24 | 0.4° | 0.0° |
| C17 | C22 | C21 | H24 | 180.0° | 179.7° |
| C22 | C17 | C18 | C19 | 2.4° | 0.3° |
| C17 | C22 | C21 | O5 | 178.6° | 179.7° |
| C17 | C22 | C21 | C20 | 1.1° | 0.5° |
| C22 | C17 | C7 | H10 | 97.8° | 20.2° |
| C22 | C17 | C18 | H20 | 177.6° | 179.7° |
| C18 | C17 | C22 | C21 | 2.2° | 0.5° |
| C17 | C18 | C19 | H20 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.6° | 0.0° |
| C18 | C17 | C7 | H10 | 80.3° | 160.1° |
| C17 | C18 | C19 | H21 | 178.4° | 180.0° |
| C18 | C17 | C22 | H24 | 177.8° | 179.7° |
| C22 | C21 | O5 | C20 | 179.7° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | H22 | 179.9° | 179.7° |
| C22 | C21 | O5 | H23 | 180.0° | 89.8° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C18 | C19 | C20 | H21 | 180.0° | 179.9° |
| C18 | C19 | C20 | H22 | 179.6° | 180.0° |
| O5 | C21 | C20 | C19 | 179.6° | 180.0° |
| O5 | C21 | C20 | H22 | 0.4° | 0.0° |
| O5 | C21 | C22 | H24 | 1.3° | 0.0° |
| C21 | C20 | C19 | H22 | 180.0° | 179.9° |
| C21 | C20 | C19 | H21 | 179.7° | 180.0° |
| C20 | C21 | O5 | H23 | 0.3° | 90.0° |
| C20 | C21 | C22 | H24 | 178.9° | 179.7° |
| C20 | C19 | C18 | H20 | 178.4° | 180.0° |
| H1 | C1 | C2 | H15 | 180.0° | 180.0° |
| H2 | C1 | C2 | H15 | 0.0° | 0.3° |
| H3 | C4 | C5 | H5 | 46.8° | 54.8° |
| H3 | C4 | C5 | H6 | 72.3° | 174.8° |
| H4 | C4 | C5 | H5 | 71.6° | 174.9° |
| H4 | C4 | C5 | H6 | 169.3° | 65.1° |
| H5 | C5 | C6 | H7 | 59.5° | 180.0° |
| H5 | C5 | C6 | H8 | 60.5° | 60.0° |
| H5 | C5 | C6 | H9 | 179.5° | 60.0° |
| H6 | C5 | C6 | H7 | 59.5° | 60.0° |
| H6 | C5 | C6 | H8 | 179.6° | 180.0° |
| H6 | C5 | C6 | H9 | 60.5° | 60.1° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H11 | C9 | N2 | H17 | 165.2° | 120.0° |
| H12 | C9 | N2 | H17 | 75.9° | 120.0° |
| H13 | C11 | C12 | H14 | 0.1° | 0.0° |
| H20 | C18 | C19 | H21 | 1.6° | 0.0° |
| H21 | C19 | C20 | H22 | 0.4° | 0.1° |
