AQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | sing | 1.43Å | 1.45Å | |
| O2 | C12 | sing | 1.43Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | O1 | sing | 1.43Å | 1.45Å | |
| O1 | C9 | sing | 1.36Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | O4 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | O3 | sing | 1.43Å | 1.46Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.52Å | |
| C13 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.45Å | |
| C16 | O4 | sing | 1.43Å | 1.54Å | |
| C20 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | trip | 1.17Å | 1.20Å | |
| C7 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | N2 | doub | 1.34Å | 1.44Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.42Å | Aromatic |
| N2 | C19 | sing | 1.31Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.05Å | 1.06Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O2 | C12 | 115.3° | 114.0° |
| O2 | C11 | C10 | 109.7° | 109.5° |
| O2 | C11 | H7 | 109.4° | 109.5° |
| O2 | C11 | H8 | 109.4° | 109.5° |
| O2 | C12 | H9 | 109.5° | 109.5° |
| O2 | C12 | H10 | 109.4° | 109.5° |
| O2 | C12 | H11 | 109.5° | 109.4° |
| C11 | C10 | O1 | 108.9° | 109.4° |
| C11 | C10 | H5 | 109.6° | 109.5° |
| C11 | C10 | H6 | 109.6° | 109.5° |
| C10 | C11 | H7 | 109.4° | 109.4° |
| C10 | C11 | H8 | 109.4° | 109.5° |
| C10 | O1 | C9 | 110.9° | 117.0° |
| O1 | C10 | H5 | 109.6° | 109.4° |
| O1 | C10 | H6 | 109.6° | 109.5° |
| O1 | C9 | C8 | 119.5° | 119.7° |
| O1 | C9 | C13 | 120.4° | 119.6° |
| C14 | C15 | O4 | 109.7° | 109.5° |
| C15 | C14 | O3 | 111.9° | 109.5° |
| C15 | C14 | H12 | 108.9° | 109.5° |
| C15 | C14 | H13 | 108.9° | 109.5° |
| C14 | C15 | H14 | 109.4° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.5° |
| C15 | O4 | C16 | 113.8° | 114.0° |
| O4 | C15 | H14 | 109.4° | 109.4° |
| O4 | C15 | H15 | 109.4° | 109.4° |
| C8 | C9 | C13 | 120.1° | 120.7° |
| C9 | C8 | C7 | 120.2° | 119.7° |
| C9 | C8 | H4 | 119.9° | 120.1° |
| C9 | C13 | O3 | 121.9° | 119.7° |
| C9 | C13 | C17 | 119.3° | 120.7° |
| C14 | O3 | C13 | 111.8° | 117.0° |
| O3 | C14 | H12 | 108.9° | 109.5° |
| O3 | C14 | H13 | 108.9° | 109.5° |
| C8 | C7 | C6 | 120.6° | 122.0° |
| C8 | C7 | C18 | 119.5° | 119.8° |
| C7 | C8 | H4 | 119.9° | 120.1° |
| O3 | C13 | C17 | 118.9° | 119.6° |
| C13 | C17 | C18 | 120.5° | 119.5° |
| C13 | C17 | H19 | 119.7° | 120.3° |
| C5 | N1 | C6 | 134.0° | 120.0° |
| N1 | C5 | C20 | 121.3° | 120.0° |
| N1 | C5 | C4 | 118.7° | 120.0° |
| C5 | N1 | H3 | 113.0° | 120.0° |
| N1 | C6 | C7 | 120.9° | 120.9° |
| N1 | C6 | N3 | 118.9° | 120.8° |
| C6 | N1 | H3 | 113.0° | 119.9° |
| O4 | C16 | H16 | 109.5° | 109.5° |
| O4 | C16 | H17 | 109.4° | 109.5° |
| O4 | C16 | H18 | 109.4° | 109.5° |
| C5 | C20 | C21 | 119.9° | 120.2° |
| C20 | C5 | C4 | 120.0° | 120.0° |
| C5 | C20 | H21 | 120.1° | 119.9° |
| C20 | C21 | C22 | 120.0° | 120.3° |
| C21 | C20 | H21 | 120.0° | 119.8° |
| C20 | C21 | H22 | 120.0° | 119.9° |
| C5 | C4 | C3 | 120.2° | 119.8° |
| C5 | C4 | H2 | 119.9° | 120.1° |
| C21 | C22 | C3 | 119.7° | 119.9° |
| C22 | C21 | H22 | 120.0° | 119.9° |
| C21 | C22 | H23 | 120.1° | 120.1° |
| C4 | C3 | C22 | 120.2° | 119.8° |
| C4 | C3 | C2 | 118.6° | 120.1° |
| C3 | C4 | H2 | 119.9° | 120.1° |
| C22 | C3 | C2 | 121.1° | 120.1° |
| C3 | C22 | H23 | 120.2° | 120.0° |
| C3 | C2 | C1 | 178.9° | 180.0° |
| C2 | C1 | H1 | 180.0° | 180.0° |
| C6 | C7 | C18 | 119.9° | 118.2° |
| C7 | C6 | N3 | 120.1° | 118.3° |
| C7 | C18 | C17 | 120.3° | 119.5° |
| C7 | C18 | N2 | 119.8° | 118.7° |
| C6 | N3 | C19 | 120.6° | 121.5° |
| C17 | C18 | N2 | 119.9° | 121.8° |
| C18 | C17 | H19 | 119.7° | 120.2° |
| C18 | N2 | C19 | 119.6° | 120.4° |
| N3 | C19 | N2 | 120.0° | 123.0° |
| N3 | C19 | H20 | 120.0° | 118.5° |
| N2 | C19 | H20 | 120.0° | 118.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | C10 | H7 | 120.0° | 120.0° |
| O2 | C11 | C10 | H8 | 120.0° | 120.1° |
| O2 | C11 | C10 | O1 | 69.0° | 65.0° |
| O2 | C11 | C10 | H5 | 51.0° | 54.9° |
| O2 | C11 | C10 | H6 | 171.1° | 175.0° |
| O2 | C11 | H7 | H8 | 119.9° | 120.0° |
| C11 | O2 | C12 | H9 | 180.0° | 60.0° |
| C11 | O2 | C12 | H10 | 60.0° | 60.0° |
| C11 | O2 | C12 | H11 | 60.0° | 180.0° |
| C12 | O2 | C11 | C10 | 77.6° | 180.0° |
| C12 | O2 | C11 | H7 | 162.4° | 60.0° |
| C12 | O2 | C11 | H8 | 42.5° | 60.0° |
| O2 | C12 | H9 | H10 | 120.0° | 120.0° |
| O2 | C12 | H9 | H11 | 120.0° | 120.0° |
| O2 | C12 | H10 | H11 | 120.0° | 120.0° |
| C11 | C10 | O1 | H5 | 119.9° | 120.0° |
| C11 | C10 | O1 | H6 | 119.9° | 120.0° |
| C11 | C10 | O1 | C9 | 156.1° | 180.0° |
| C11 | C10 | H5 | H6 | 120.3° | 120.1° |
| C10 | C11 | H7 | H8 | 119.9° | 120.0° |
| C10 | O1 | C9 | C8 | 36.9° | 0.0° |
| C10 | O1 | C9 | C13 | 142.6° | 180.0° |
| O1 | C10 | H5 | H6 | 120.3° | 120.0° |
| O1 | C10 | C11 | H7 | 171.0° | 175.0° |
| O1 | C10 | C11 | H8 | 51.1° | 55.1° |
| O1 | C9 | C8 | C13 | 179.5° | 180.0° |
| O1 | C9 | C8 | C7 | 179.9° | 179.9° |
| O1 | C9 | C13 | O3 | 0.3° | 0.1° |
| O1 | C9 | C13 | C17 | 179.7° | 180.0° |
| O1 | C9 | C8 | H4 | 0.1° | 0.1° |
| C9 | O1 | C10 | H5 | 84.0° | 60.0° |
| C9 | O1 | C10 | H6 | 36.2° | 60.0° |
| C14 | C15 | O4 | H14 | 120.0° | 120.0° |
| C14 | C15 | O4 | H15 | 120.0° | 120.0° |
| C15 | C14 | O3 | H12 | 120.4° | 120.0° |
| C15 | C14 | O3 | H13 | 120.4° | 120.0° |
| C15 | C14 | O3 | C13 | 172.6° | 180.0° |
| C14 | C15 | O4 | C16 | 147.7° | 180.0° |
| C15 | C14 | H12 | H13 | 118.9° | 120.0° |
| C14 | C15 | H14 | H15 | 119.9° | 120.1° |
| O4 | C15 | C14 | O3 | 64.1° | 65.0° |
| O4 | C15 | C14 | H12 | 175.6° | 55.0° |
| O4 | C15 | C14 | H13 | 56.3° | 175.0° |
| O4 | C15 | H14 | H15 | 119.9° | 119.9° |
| C15 | O4 | C16 | H16 | 180.0° | 60.1° |
| C15 | O4 | C16 | H17 | 60.0° | 60.0° |
| C15 | O4 | C16 | H18 | 60.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C8 | C9 | C13 | O3 | 179.8° | 179.9° |
| C8 | C9 | C13 | C17 | 0.2° | 0.1° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C9 | C8 | C7 | C18 | 1.0° | 0.1° |
| C9 | C13 | O3 | C14 | 35.8° | 180.0° |
| C13 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C13 | O3 | C17 | 180.0° | 179.9° |
| C9 | C13 | C17 | C18 | 0.5° | 0.1° |
| C13 | C9 | C8 | H4 | 179.6° | 179.9° |
| C9 | C13 | C17 | H19 | 179.5° | 180.0° |
| C14 | O3 | C13 | C17 | 144.2° | 0.1° |
| O3 | C14 | H12 | H13 | 118.9° | 120.0° |
| O3 | C14 | C15 | H14 | 175.9° | 175.0° |
| O3 | C14 | C15 | H15 | 56.0° | 55.0° |
| C8 | C7 | C6 | N1 | 1.2° | 0.1° |
| C8 | C7 | C6 | C18 | 178.9° | 179.9° |
| C8 | C7 | C6 | N3 | 179.5° | 179.6° |
| C8 | C7 | C18 | C17 | 1.2° | 0.1° |
| C8 | C7 | C18 | N2 | 179.7° | 180.0° |
| O3 | C13 | C17 | C18 | 179.5° | 180.0° |
| C13 | O3 | C14 | H12 | 67.0° | 60.1° |
| C13 | O3 | C14 | H13 | 52.3° | 60.0° |
| O3 | C13 | C17 | H19 | 0.5° | 0.1° |
| C13 | C17 | C18 | C7 | 1.0° | 0.0° |
| C13 | C17 | C18 | H19 | 180.0° | 179.9° |
| C13 | C17 | C18 | N2 | 179.9° | 180.0° |
| C5 | N1 | C6 | H3 | 180.0° | 180.0° |
| N1 | C5 | C20 | C4 | 180.0° | 180.0° |
| N1 | C5 | C20 | C21 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 174.9° | 174.4° |
| C5 | N1 | C6 | N3 | 5.8° | 5.3° |
| N1 | C5 | C4 | H2 | 0.0° | 0.0° |
| N1 | C5 | C20 | H21 | 0.0° | 0.0° |
| C6 | N1 | C5 | C20 | 138.4° | 147.1° |
| C6 | N1 | C5 | C4 | 41.6° | 32.9° |
| N1 | C6 | C7 | N3 | 179.3° | 179.7° |
| N1 | C6 | C7 | C18 | 179.9° | 179.9° |
| N1 | C6 | N3 | C19 | 179.7° | 179.7° |
| C16 | O4 | C15 | H14 | 92.2° | 60.0° |
| C16 | O4 | C15 | H15 | 27.7° | 60.0° |
| O4 | C16 | H16 | H17 | 120.0° | 120.1° |
| O4 | C16 | H16 | H18 | 120.0° | 120.0° |
| O4 | C16 | H17 | H18 | 119.9° | 120.0° |
| C5 | C20 | C21 | H21 | 180.0° | 180.0° |
| C5 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C5 | C4 | C3 | 0.0° | 0.0° |
| C20 | C5 | C4 | H2 | 180.0° | 180.0° |
| C20 | C5 | N1 | H3 | 41.6° | 32.9° |
| C5 | C20 | C21 | H22 | 180.0° | 180.0° |
| C21 | C20 | C5 | C4 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 179.8° |
| C20 | C21 | C22 | C3 | 0.0° | 0.5° |
| C20 | C21 | C22 | H23 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C22 | 0.0° | 0.2° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C4 | C5 | N1 | H3 | 138.4° | 147.2° |
| C4 | C5 | C20 | H21 | 180.0° | 180.0° |
| C21 | C22 | C3 | C4 | 0.0° | 0.5° |
| C21 | C22 | C3 | H23 | 180.0° | 179.5° |
| C21 | C22 | C3 | C2 | 179.9° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C4 | C3 | C22 | C2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 19.8° | 151.5° |
| C4 | C3 | C22 | H23 | 180.0° | 180.0° |
| C22 | C3 | C2 | C1 | 160.1° | 28.3° |
| C22 | C3 | C4 | H2 | 180.0° | 179.8° |
| C3 | C22 | C21 | H22 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 91.3° | 172.4° |
| C2 | C3 | C4 | H2 | 0.1° | 0.0° |
| C2 | C3 | C22 | H23 | 0.1° | 0.3° |
| C6 | C7 | C18 | C17 | 179.9° | 180.0° |
| C6 | C7 | C18 | N2 | 0.8° | 0.1° |
| C7 | C6 | N3 | C19 | 0.4° | 0.6° |
| C7 | C6 | N1 | H3 | 5.1° | 5.6° |
| C6 | C7 | C8 | H4 | 0.2° | 0.1° |
| C18 | C7 | C6 | N3 | 0.6° | 0.3° |
| C7 | C18 | C17 | N2 | 179.0° | 180.0° |
| C7 | C18 | N2 | C19 | 0.8° | 0.1° |
| C18 | C7 | C8 | H4 | 179.1° | 180.0° |
| C7 | C18 | C17 | H19 | 179.0° | 179.9° |
| C6 | N3 | C19 | N2 | 0.3° | 0.6° |
| N3 | C6 | N1 | H3 | 174.2° | 174.7° |
| C6 | N3 | C19 | H20 | 179.7° | 179.7° |
| C17 | C18 | N2 | C19 | 179.8° | 180.0° |
| C18 | N2 | C19 | N3 | 0.5° | 0.3° |
| N2 | C18 | C17 | H19 | 0.1° | 0.0° |
| C18 | N2 | C19 | H20 | 179.5° | 180.0° |
| N3 | C19 | N2 | H20 | 180.0° | 179.7° |
| H5 | C10 | C11 | H7 | 69.1° | 65.1° |
| H5 | C10 | C11 | H8 | 171.0° | 175.0° |
| H6 | C10 | C11 | H7 | 51.1° | 55.0° |
| H6 | C10 | C11 | H8 | 68.8° | 64.9° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C14 | C15 | H14 | 55.5° | 65.0° |
| H12 | C14 | C15 | H15 | 64.4° | 174.9° |
| H13 | C14 | C15 | H14 | 63.7° | 55.0° |
| H13 | C14 | C15 | H15 | 176.3° | 65.0° |
| H16 | C16 | H17 | H18 | 120.1° | 119.9° |
| H21 | C20 | C21 | H22 | 0.0° | 0.0° |
| H22 | C21 | C22 | H23 | 0.0° | 0.2° |
