AQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C11 | sing | 1.53Å | 1.55Å | |
| C21 | C11 | sing | 1.53Å | 1.60Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N2 | C15 | sing | 1.40Å | 1.50Å | |
| N2 | C10 | sing | 1.35Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | C20 | sing | 1.53Å | 1.58Å | |
| C15 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C10 | doub | 1.21Å | 1.18Å | |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.59Å | |
| C9 | N1 | sing | 1.46Å | 1.48Å | |
| O3 | C7 | doub | 1.21Å | 1.39Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.35Å | 1.33Å | |
| C7 | C1 | sing | 1.48Å | 1.43Å | |
| O2 | C8 | doub | 1.22Å | 1.45Å | |
| C8 | C6 | sing | 1.48Å | 1.44Å | |
| C1 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C11 | C21 | 106.4° | 109.8° |
| C22 | C11 | C12 | 110.1° | 109.8° |
| C22 | C11 | N2 | 104.7° | 109.8° |
| C11 | C22 | H17 | 109.5° | 109.4° |
| C11 | C22 | H18 | 109.5° | 109.5° |
| C11 | C22 | H19 | 109.5° | 109.5° |
| C21 | C11 | C12 | 104.7° | 109.8° |
| C21 | C11 | N2 | 116.2° | 109.8° |
| C11 | C21 | H20 | 109.5° | 109.5° |
| C11 | C21 | H21 | 109.5° | 109.5° |
| C11 | C21 | H22 | 109.5° | 109.4° |
| C12 | C11 | N2 | 114.5° | 107.8° |
| C11 | C12 | C13 | 116.6° | 108.9° |
| C11 | C12 | H7 | 107.6° | 109.6° |
| C11 | C12 | H8 | 107.6° | 109.6° |
| C11 | N2 | C15 | 114.7° | 118.9° |
| C11 | N2 | C10 | 124.3° | 120.6° |
| C12 | C13 | C14 | 111.4° | 110.5° |
| C12 | C13 | C20 | 109.3° | 109.3° |
| C13 | C12 | H7 | 107.7° | 109.6° |
| C13 | C12 | H8 | 107.7° | 109.6° |
| C12 | C13 | H9 | 108.8° | 109.3° |
| C15 | N2 | C10 | 121.1° | 120.6° |
| N2 | C15 | C14 | 117.5° | 120.8° |
| N2 | C15 | C16 | 123.6° | 119.2° |
| N2 | C10 | O1 | 121.1° | 120.0° |
| N2 | C10 | C9 | 126.1° | 120.0° |
| C14 | C13 | C20 | 111.1° | 109.3° |
| C13 | C14 | C15 | 117.7° | 121.5° |
| C13 | C14 | C19 | 121.3° | 118.9° |
| C14 | C13 | H9 | 108.3° | 109.3° |
| C20 | C13 | H9 | 107.9° | 109.2° |
| C13 | C20 | H14 | 109.5° | 109.5° |
| C13 | C20 | H15 | 109.5° | 109.5° |
| C13 | C20 | H16 | 109.5° | 109.5° |
| C14 | C15 | C16 | 118.9° | 120.0° |
| C15 | C14 | C19 | 120.9° | 119.6° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | H10 | 119.8° | 120.0° |
| C14 | C19 | C18 | 119.8° | 120.3° |
| C14 | C19 | H13 | 120.1° | 119.8° |
| C16 | C17 | C18 | 120.1° | 119.9° |
| C17 | C16 | H10 | 119.8° | 119.9° |
| C16 | C17 | H11 | 119.9° | 120.1° |
| O1 | C10 | C9 | 112.8° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.2° |
| C19 | C18 | H12 | 120.1° | 119.9° |
| C18 | C19 | H13 | 120.1° | 119.8° |
| C18 | C17 | H11 | 120.0° | 120.0° |
| C17 | C18 | H12 | 120.1° | 119.9° |
| C10 | C9 | N1 | 117.1° | 109.4° |
| C10 | C9 | H5 | 107.5° | 109.4° |
| C10 | C9 | H6 | 107.5° | 109.4° |
| C9 | N1 | C7 | 124.4° | 124.5° |
| C9 | N1 | C8 | 125.7° | 124.5° |
| N1 | C9 | H5 | 107.5° | 109.5° |
| N1 | C9 | H6 | 107.5° | 109.5° |
| O3 | C7 | N1 | 126.0° | 125.7° |
| O3 | C7 | C1 | 125.3° | 125.7° |
| C7 | N1 | C8 | 109.9° | 111.0° |
| N1 | C7 | C1 | 108.6° | 108.6° |
| N1 | C8 | O2 | 125.3° | 125.7° |
| N1 | C8 | C6 | 109.3° | 108.6° |
| C7 | C1 | C6 | 106.7° | 105.9° |
| C7 | C1 | C2 | 132.9° | 134.3° |
| O2 | C8 | C6 | 125.4° | 125.7° |
| C8 | C6 | C1 | 105.5° | 105.9° |
| C8 | C6 | C5 | 134.6° | 134.3° |
| C6 | C1 | C2 | 120.4° | 119.8° |
| C1 | C6 | C5 | 119.9° | 119.8° |
| C1 | C2 | C3 | 119.9° | 119.7° |
| C1 | C2 | H1 | 120.1° | 120.1° |
| C6 | C5 | C4 | 119.6° | 119.7° |
| C6 | C5 | H4 | 120.2° | 120.2° |
| C2 | C3 | C4 | 119.9° | 120.5° |
| C3 | C2 | H1 | 120.1° | 120.2° |
| C2 | C3 | H2 | 120.1° | 119.7° |
| C5 | C4 | C3 | 120.3° | 120.5° |
| C5 | C4 | H3 | 119.9° | 119.8° |
| C4 | C5 | H4 | 120.2° | 120.1° |
| C4 | C3 | H2 | 120.0° | 119.8° |
| C3 | C4 | H3 | 119.9° | 119.8° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.7° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H14 | C20 | H16 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.4° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H22 | 109.4° | 109.4° |
| H21 | C21 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C11 | C21 | C12 | 116.6° | 120.9° |
| C22 | C11 | C21 | N2 | 116.0° | 120.8° |
| C22 | C11 | C12 | N2 | 117.6° | 119.5° |
| C22 | C11 | C12 | C13 | 116.9° | 56.3° |
| C22 | C11 | N2 | C15 | 78.4° | 74.9° |
| C22 | C11 | N2 | C10 | 102.1° | 104.8° |
| C22 | C11 | C12 | H7 | 122.1° | 176.1° |
| C22 | C11 | C12 | H8 | 4.2° | 63.6° |
| C11 | C22 | H17 | H18 | 120.0° | 120.0° |
| C11 | C22 | H17 | H19 | 120.0° | 120.0° |
| C11 | C22 | H18 | H19 | 120.0° | 120.0° |
| C22 | C11 | C21 | H20 | 180.0° | 166.7° |
| C22 | C11 | C21 | H21 | 60.0° | 46.6° |
| C22 | C11 | C21 | H22 | 60.0° | 73.4° |
| C21 | C11 | C12 | N2 | 128.4° | 119.6° |
| C21 | C11 | C12 | C13 | 129.1° | 177.2° |
| C21 | C11 | N2 | C15 | 164.7° | 164.2° |
| C21 | C11 | N2 | C10 | 14.9° | 16.1° |
| C21 | C11 | C12 | H7 | 8.1° | 63.1° |
| C21 | C11 | C12 | H8 | 109.9° | 57.3° |
| C21 | C11 | C22 | H17 | 180.0° | 60.9° |
| C21 | C11 | C22 | H18 | 60.0° | 59.1° |
| C21 | C11 | C22 | H19 | 60.0° | 179.1° |
| C11 | C21 | H20 | H21 | 120.0° | 120.1° |
| C11 | C21 | H20 | H22 | 120.0° | 119.9° |
| C11 | C21 | H21 | H22 | 120.0° | 120.0° |
| C11 | C12 | C13 | H7 | 121.0° | 119.8° |
| C11 | C12 | C13 | H8 | 121.0° | 119.9° |
| C12 | C11 | N2 | C15 | 42.3° | 44.6° |
| C12 | C11 | N2 | C10 | 137.3° | 135.7° |
| C11 | C12 | C13 | C14 | 38.6° | 51.4° |
| C11 | C12 | C13 | C20 | 84.5° | 171.7° |
| C11 | C12 | H7 | H8 | 116.7° | 120.3° |
| C11 | C12 | C13 | H9 | 157.9° | 68.9° |
| C12 | C11 | C22 | H17 | 67.0° | 60.0° |
| C12 | C11 | C22 | H18 | 53.0° | 180.0° |
| C12 | C11 | C22 | H19 | 173.0° | 60.0° |
| C12 | C11 | C21 | H20 | 63.3° | 72.4° |
| C12 | C11 | C21 | H21 | 176.6° | 167.5° |
| C12 | C11 | C21 | H22 | 56.6° | 47.5° |
| N2 | C11 | C12 | C13 | 0.7° | 63.3° |
| C11 | N2 | C15 | C10 | 179.6° | 179.7° |
| C11 | N2 | C15 | C14 | 43.5° | 13.4° |
| C11 | N2 | C15 | C16 | 135.9° | 166.5° |
| C11 | N2 | C10 | O1 | 0.5° | 169.4° |
| C11 | N2 | C10 | C9 | 179.8° | 10.5° |
| N2 | C11 | C12 | H7 | 120.3° | 56.5° |
| N2 | C11 | C12 | H8 | 121.7° | 176.9° |
| N2 | C11 | C22 | H17 | 56.4° | 178.3° |
| N2 | C11 | C22 | H18 | 176.4° | 61.7° |
| N2 | C11 | C22 | H19 | 63.6° | 58.3° |
| N2 | C11 | C21 | H20 | 64.0° | 45.9° |
| N2 | C11 | C21 | H21 | 56.1° | 74.2° |
| N2 | C11 | C21 | H22 | 176.0° | 165.8° |
| C12 | C13 | C14 | C20 | 122.1° | 120.3° |
| C12 | C13 | C14 | H9 | 119.6° | 120.3° |
| C12 | C13 | C20 | H9 | 118.1° | 119.5° |
| C12 | C13 | C14 | C15 | 39.3° | 20.6° |
| C12 | C13 | C14 | C19 | 139.5° | 159.5° |
| C13 | C12 | H7 | H8 | 116.8° | 120.3° |
| C12 | C13 | C20 | H14 | 180.0° | 59.9° |
| C12 | C13 | C20 | H15 | 60.0° | 180.0° |
| C12 | C13 | C20 | H16 | 60.0° | 60.0° |
| N2 | C15 | C14 | C13 | 0.9° | 0.3° |
| N2 | C15 | C14 | C16 | 179.4° | 179.8° |
| N2 | C15 | C14 | C19 | 179.6° | 179.7° |
| N2 | C15 | C16 | C17 | 179.4° | 179.8° |
| C15 | N2 | C10 | O1 | 179.9° | 10.9° |
| C15 | N2 | C10 | C9 | 0.6° | 169.2° |
| N2 | C15 | C16 | H10 | 0.7° | 0.2° |
| C10 | N2 | C15 | C14 | 136.1° | 166.9° |
| C10 | N2 | C15 | C16 | 44.5° | 13.2° |
| N2 | C10 | O1 | C9 | 179.4° | 180.0° |
| N2 | C10 | C9 | N1 | 41.7° | 170.2° |
| N2 | C10 | C9 | H5 | 79.4° | 69.8° |
| N2 | C10 | C9 | H6 | 162.8° | 50.3° |
| C14 | C13 | C20 | H9 | 118.6° | 119.5° |
| C13 | C14 | C15 | C19 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 178.5° | 179.5° |
| C13 | C14 | C19 | C18 | 179.2° | 179.8° |
| C14 | C13 | C12 | H7 | 159.7° | 68.4° |
| C14 | C13 | C12 | H8 | 82.4° | 171.2° |
| C13 | C14 | C19 | H13 | 0.8° | 0.2° |
| C14 | C13 | C20 | H14 | 56.7° | 179.0° |
| C14 | C13 | C20 | H15 | 63.3° | 58.9° |
| C14 | C13 | C20 | H16 | 176.7° | 61.0° |
| C20 | C13 | C14 | C15 | 82.9° | 140.8° |
| C20 | C13 | C14 | C19 | 98.4° | 39.2° |
| C20 | C13 | C12 | H7 | 36.5° | 51.9° |
| C20 | C13 | C12 | H8 | 154.5° | 68.5° |
| C13 | C20 | H14 | H15 | 120.0° | 120.0° |
| C13 | C20 | H14 | H16 | 120.0° | 120.0° |
| C13 | C20 | H15 | H16 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 1.3° | 0.4° |
| C15 | C14 | C19 | C18 | 0.5° | 0.1° |
| C15 | C14 | C13 | H9 | 158.8° | 99.8° |
| C14 | C15 | C16 | H10 | 178.7° | 179.6° |
| C15 | C14 | C19 | H13 | 179.5° | 179.8° |
| C16 | C15 | C14 | C19 | 0.3° | 0.4° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C15 | C16 | C17 | H11 | 178.4° | 179.9° |
| C14 | C19 | C18 | H13 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.3° | 0.2° |
| C19 | C14 | C13 | H9 | 19.9° | 80.2° |
| C14 | C19 | C18 | H12 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.8° | 0.3° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | H12 | 179.2° | 179.9° |
| O1 | C10 | C9 | N1 | 139.0° | 9.8° |
| O1 | C10 | C9 | H5 | 99.9° | 110.2° |
| O1 | C10 | C9 | H6 | 17.9° | 129.8° |
| C19 | C18 | C17 | H12 | 180.0° | 179.8° |
| C19 | C18 | C17 | H11 | 179.2° | 179.6° |
| C18 | C17 | C16 | H10 | 178.4° | 180.0° |
| C17 | C18 | C19 | H13 | 179.8° | 179.8° |
| C10 | C9 | N1 | H5 | 121.1° | 120.0° |
| C10 | C9 | N1 | H6 | 121.1° | 120.0° |
| C10 | C9 | N1 | C7 | 133.7° | 90.0° |
| C10 | C9 | N1 | C8 | 47.6° | 90.3° |
| C10 | C9 | H5 | H6 | 116.5° | 120.0° |
| C9 | N1 | C7 | O3 | 1.1° | 0.3° |
| C9 | N1 | C7 | C8 | 178.9° | 179.7° |
| C9 | N1 | C7 | C1 | 179.8° | 180.0° |
| C9 | N1 | C8 | O2 | 0.6° | 0.3° |
| C9 | N1 | C8 | C6 | 179.6° | 179.8° |
| N1 | C9 | H5 | H6 | 116.5° | 120.0° |
| O3 | C7 | N1 | C1 | 179.1° | 179.7° |
| O3 | C7 | N1 | C8 | 179.9° | 180.0° |
| O3 | C7 | C1 | C6 | 179.7° | 179.8° |
| O3 | C7 | C1 | C2 | 0.5° | 0.0° |
| C7 | N1 | C8 | O2 | 179.5° | 180.0° |
| C7 | N1 | C8 | C6 | 0.7° | 0.4° |
| N1 | C7 | C1 | C6 | 0.6° | 0.0° |
| N1 | C7 | C1 | C2 | 179.6° | 179.7° |
| C7 | N1 | C9 | H5 | 12.6° | 150.0° |
| C7 | N1 | C9 | H6 | 105.2° | 30.0° |
| C8 | N1 | C7 | C1 | 0.8° | 0.3° |
| N1 | C8 | O2 | C6 | 179.8° | 179.5° |
| N1 | C8 | C6 | C1 | 0.3° | 0.4° |
| N1 | C8 | C6 | C5 | 179.7° | 179.6° |
| C8 | N1 | C9 | H5 | 168.6° | 29.6° |
| C8 | N1 | C9 | H6 | 73.6° | 149.7° |
| C7 | C1 | C6 | C8 | 0.2° | 0.2° |
| C7 | C1 | C6 | C2 | 179.8° | 179.8° |
| C7 | C1 | C6 | C5 | 179.8° | 179.8° |
| C7 | C1 | C2 | C3 | 179.8° | 179.7° |
| C7 | C1 | C2 | H1 | 0.2° | 0.3° |
| O2 | C8 | C6 | C1 | 179.9° | 179.9° |
| O2 | C8 | C6 | C5 | 0.1° | 0.1° |
| C8 | C6 | C1 | C5 | 180.0° | 180.0° |
| C8 | C6 | C1 | C2 | 180.0° | 180.0° |
| C8 | C6 | C5 | C4 | 180.0° | 180.0° |
| C8 | C6 | C5 | H4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H3 | C4 | C5 | H4 | 0.0° | 0.1° |
| H7 | C12 | C13 | H9 | 81.1° | 171.3° |
| H8 | C12 | C13 | H9 | 36.9° | 51.0° |
| H9 | C13 | C20 | H14 | 61.9° | 59.6° |
| H9 | C13 | C20 | H15 | 178.1° | 60.5° |
| H9 | C13 | C20 | H16 | 58.1° | 179.5° |
| H10 | C16 | C17 | H11 | 1.6° | 0.1° |
| H11 | C17 | C18 | H12 | 0.8° | 0.2° |
| H12 | C18 | C19 | H13 | 0.2° | 0.0° |
| H14 | C20 | H15 | H16 | 120.0° | 120.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
| H20 | C21 | H21 | H22 | 120.0° | 120.0° |
