AQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N10 | doub | 1.33Å | 1.31Å | Aromatic |
| C11 | N16 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.31Å | Aromatic |
| N10 | C9 | sing | 1.34Å | 1.34Å | Aromatic |
| N16 | N15 | sing | 1.40Å | 1.40Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.47Å | |
| C9 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.47Å | 1.48Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.34Å | |
| C18 | C34 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C34 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| O25 | C24 | doub | 1.22Å | 1.22Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | N23 | sing | 1.35Å | 1.35Å | |
| C24 | C26 | sing | 1.48Å | 1.48Å | |
| C22 | N23 | sing | 1.39Å | 1.39Å | |
| C22 | N21 | doub | 1.33Å | 1.33Å | Aromatic |
| C27 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | N21 | sing | 1.32Å | 1.32Å | Aromatic |
| C26 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | N29 | doub | 1.32Å | 1.33Å | Aromatic |
| C33 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| N29 | C31 | sing | 1.32Å | 1.33Å | Aromatic |
| N29 | O30 | sing | 1.42Å | 1.42Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N23 | H13 | sing | 0.97Å | 1.00Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C34 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 117.5° | 119.2° |
| C12 | C13 | C14 | 122.2° | 120.2° |
| C12 | C13 | H3 | 118.9° | 120.0° |
| C13 | C12 | H10 | 121.3° | 120.4° |
| C12 | C11 | N10 | 131.1° | 132.2° |
| C12 | C11 | N16 | 119.4° | 119.0° |
| C11 | C12 | H10 | 121.3° | 120.4° |
| C13 | C14 | N15 | 120.0° | 120.9° |
| C14 | C13 | H3 | 118.9° | 119.8° |
| C13 | C14 | H11 | 120.0° | 119.6° |
| N10 | C11 | N16 | 109.5° | 108.8° |
| C11 | N10 | C9 | 108.7° | 109.5° |
| C11 | N16 | N15 | 120.7° | 120.1° |
| C11 | N16 | C17 | 107.4° | 107.2° |
| C14 | N15 | N16 | 120.2° | 120.7° |
| N15 | C14 | H11 | 120.0° | 119.6° |
| N10 | C9 | C4 | 120.6° | 126.0° |
| N10 | C9 | C17 | 109.2° | 107.9° |
| N15 | N16 | C17 | 131.8° | 132.7° |
| N16 | C17 | C9 | 105.2° | 106.6° |
| N16 | C17 | C18 | 123.9° | 126.7° |
| C4 | C9 | C17 | 130.1° | 126.1° |
| C9 | C4 | C3 | 121.1° | 120.1° |
| C9 | C4 | C5 | 117.9° | 120.1° |
| C9 | C17 | C18 | 130.8° | 126.7° |
| C4 | C3 | C2 | 118.7° | 119.9° |
| C3 | C4 | C5 | 120.9° | 119.8° |
| C4 | C3 | H9 | 120.6° | 120.1° |
| C3 | C2 | C1 | 119.1° | 119.9° |
| C3 | C2 | C7 | 120.4° | 120.1° |
| C2 | C3 | H9 | 120.6° | 120.0° |
| C1 | C2 | C7 | 120.5° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H1 | 120.0° | 120.1° |
| C17 | C18 | C34 | 121.1° | 121.0° |
| C17 | C18 | C19 | 121.2° | 120.9° |
| C2 | C7 | C6 | 121.2° | 120.2° |
| C2 | C7 | F8 | 119.8° | 119.9° |
| C5 | C6 | C7 | 118.6° | 120.1° |
| C6 | C5 | H1 | 119.9° | 120.0° |
| C5 | C6 | H2 | 120.7° | 120.0° |
| C6 | C7 | F8 | 119.0° | 119.9° |
| C7 | C6 | H2 | 120.7° | 120.0° |
| C34 | C18 | C19 | 117.6° | 118.2° |
| C18 | C34 | C22 | 119.1° | 118.9° |
| C18 | C34 | H20 | 120.4° | 120.5° |
| C18 | C19 | C20 | 119.7° | 119.1° |
| C18 | C19 | H12 | 120.1° | 120.4° |
| C34 | C22 | N23 | 123.0° | 119.6° |
| C34 | C22 | N21 | 120.5° | 120.8° |
| C22 | C34 | H20 | 120.5° | 120.5° |
| O25 | C24 | N23 | 123.4° | 120.0° |
| O25 | C24 | C26 | 120.6° | 120.0° |
| C19 | C20 | N21 | 121.0° | 121.0° |
| C19 | C20 | H4 | 119.5° | 119.5° |
| C20 | C19 | H12 | 120.2° | 120.4° |
| N23 | C24 | C26 | 116.0° | 120.0° |
| C24 | N23 | C22 | 128.8° | 120.0° |
| C24 | N23 | H13 | 115.6° | 120.0° |
| C24 | C26 | C27 | 121.8° | 120.9° |
| C24 | C26 | C33 | 119.4° | 120.9° |
| N23 | C22 | N21 | 116.5° | 119.6° |
| C22 | N23 | H13 | 115.6° | 120.0° |
| C22 | N21 | C20 | 122.1° | 122.0° |
| C26 | C27 | C28 | 118.5° | 119.0° |
| C27 | C26 | C33 | 118.7° | 118.1° |
| C26 | C27 | H14 | 120.8° | 120.5° |
| C27 | C28 | N29 | 120.4° | 120.9° |
| C27 | C28 | H5 | 119.8° | 119.5° |
| C28 | C27 | H14 | 120.7° | 120.5° |
| N21 | C20 | H4 | 119.5° | 119.4° |
| C26 | C33 | C31 | 119.4° | 119.0° |
| C26 | C33 | H19 | 120.3° | 120.5° |
| C28 | N29 | C31 | 123.1° | 122.0° |
| C28 | N29 | O30 | 117.8° | 119.0° |
| N29 | C28 | H5 | 119.8° | 119.6° |
| C33 | C31 | N29 | 119.9° | 120.9° |
| C33 | C31 | C32 | 118.4° | 119.6° |
| C31 | C33 | H19 | 120.3° | 120.5° |
| C31 | N29 | O30 | 119.1° | 119.0° |
| N29 | C31 | C32 | 121.8° | 119.5° |
| C31 | C32 | H16 | 109.5° | 109.5° |
| C31 | C32 | H17 | 109.5° | 109.4° |
| C31 | C32 | H18 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.5° | 109.4° |
| H16 | C32 | H18 | 109.5° | 109.5° |
| H17 | C32 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C13 | C12 | C11 | N10 | 179.8° | 179.5° |
| C13 | C12 | C11 | N16 | 0.3° | 0.5° |
| C12 | C13 | C14 | N15 | 2.2° | 0.2° |
| C12 | C13 | C14 | H11 | 177.8° | 179.7° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | N10 | N16 | 179.9° | 180.0° |
| C12 | C11 | N10 | C9 | 179.9° | 180.0° |
| C12 | C11 | N16 | N15 | 0.5° | 0.7° |
| C12 | C11 | N16 | C17 | 179.5° | 180.0° |
| C11 | C12 | C13 | H3 | 179.0° | 179.7° |
| C13 | C14 | N15 | H11 | 180.0° | 179.9° |
| C13 | C14 | N15 | N16 | 2.0° | 0.0° |
| C14 | C13 | C12 | H10 | 179.0° | 180.0° |
| N10 | C11 | N16 | N15 | 179.6° | 179.3° |
| N10 | C11 | N16 | C17 | 0.6° | 0.1° |
| C11 | N10 | C9 | C4 | 177.9° | 180.0° |
| C11 | N10 | C9 | C17 | 0.3° | 0.0° |
| N10 | C11 | C12 | H10 | 0.2° | 0.5° |
| C11 | N16 | N15 | C14 | 0.7° | 0.5° |
| N16 | C11 | N10 | C9 | 0.2° | 0.0° |
| C11 | N16 | N15 | C17 | 178.7° | 179.1° |
| C11 | N16 | C17 | C9 | 0.8° | 0.1° |
| C11 | N16 | C17 | C18 | 177.4° | 180.0° |
| N16 | C11 | C12 | H10 | 179.7° | 179.5° |
| C14 | N15 | N16 | C17 | 178.0° | 179.6° |
| N15 | C14 | C13 | H3 | 177.8° | 180.0° |
| N10 | C9 | C17 | N16 | 0.7° | 0.1° |
| N10 | C9 | C4 | C17 | 177.1° | 180.0° |
| N10 | C9 | C4 | C3 | 58.0° | 35.3° |
| N10 | C9 | C4 | C5 | 117.3° | 145.0° |
| N10 | C9 | C17 | C18 | 177.0° | 180.0° |
| N15 | N16 | C17 | C9 | 179.6° | 179.1° |
| N15 | N16 | C17 | C18 | 3.7° | 0.8° |
| N16 | N15 | C14 | H11 | 178.0° | 179.9° |
| N16 | C17 | C9 | C4 | 178.0° | 179.9° |
| N16 | C17 | C9 | C18 | 176.3° | 179.9° |
| N16 | C17 | C18 | C34 | 21.1° | 44.9° |
| N16 | C17 | C18 | C19 | 154.5° | 135.9° |
| C9 | C4 | C3 | C5 | 175.2° | 179.7° |
| C9 | C4 | C3 | C2 | 177.8° | 179.7° |
| C4 | C9 | C17 | C18 | 5.6° | 0.0° |
| C9 | C4 | C5 | C6 | 178.1° | 179.7° |
| C9 | C4 | C5 | H1 | 1.9° | 0.3° |
| C9 | C4 | C3 | H9 | 2.2° | 0.4° |
| C17 | C9 | C4 | C3 | 124.9° | 144.7° |
| C17 | C9 | C4 | C5 | 59.8° | 35.0° |
| C9 | C17 | C18 | C34 | 163.1° | 135.0° |
| C9 | C17 | C18 | C19 | 21.3° | 44.2° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 178.7° | 180.0° |
| C4 | C3 | C2 | C7 | 1.8° | 0.0° |
| C3 | C4 | C5 | C6 | 2.8° | 0.1° |
| C3 | C4 | C5 | H1 | 177.2° | 180.0° |
| C3 | C2 | C1 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.1° |
| C3 | C2 | C7 | C6 | 1.1° | 0.0° |
| C3 | C2 | C7 | F8 | 179.4° | 180.0° |
| C3 | C2 | C1 | H6 | 90.3° | 90.0° |
| C3 | C2 | C1 | H7 | 149.8° | 30.1° |
| C3 | C2 | C1 | H8 | 29.8° | 150.1° |
| C1 | C2 | C7 | C6 | 179.4° | 180.0° |
| C1 | C2 | C7 | F8 | 1.1° | 0.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 119.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 1.3° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C4 | C5 | C6 | H2 | 178.0° | 180.0° |
| C5 | C4 | C3 | H9 | 177.4° | 180.0° |
| C17 | C18 | C34 | C19 | 175.8° | 179.2° |
| C17 | C18 | C34 | C22 | 178.1° | 180.0° |
| C17 | C18 | C19 | C20 | 178.4° | 179.8° |
| C17 | C18 | C19 | H12 | 1.6° | 0.3° |
| C17 | C18 | C34 | H20 | 1.9° | 0.0° |
| C2 | C7 | C6 | C5 | 1.2° | 0.0° |
| C2 | C7 | C6 | F8 | 178.3° | 180.0° |
| C2 | C7 | C6 | H2 | 178.8° | 180.0° |
| C7 | C2 | C1 | H6 | 90.2° | 90.0° |
| C7 | C2 | C1 | H7 | 29.7° | 150.0° |
| C7 | C2 | C1 | H8 | 149.7° | 30.0° |
| C7 | C2 | C3 | H9 | 178.2° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | F8 | 179.5° | 180.0° |
| C7 | C6 | C5 | H1 | 178.0° | 180.0° |
| F8 | C7 | C6 | H2 | 0.5° | 0.0° |
| C18 | C34 | C22 | H20 | 180.0° | 179.9° |
| C34 | C18 | C19 | C20 | 2.7° | 0.6° |
| C18 | C34 | C22 | N23 | 179.8° | 179.5° |
| C18 | C34 | C22 | N21 | 0.7° | 0.6° |
| C34 | C18 | C19 | H12 | 177.3° | 179.5° |
| C19 | C18 | C34 | C22 | 2.4° | 0.8° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 1.3° | 0.1° |
| C18 | C19 | C20 | H4 | 178.7° | 179.7° |
| C19 | C18 | C34 | H20 | 177.7° | 179.2° |
| C34 | C22 | N23 | C24 | 17.7° | 174.9° |
| C34 | C22 | N23 | N21 | 179.5° | 180.0° |
| C34 | C22 | N21 | C20 | 0.7° | 0.1° |
| C34 | C22 | N23 | H13 | 162.3° | 5.1° |
| O25 | C24 | N23 | C26 | 179.8° | 180.0° |
| O25 | C24 | N23 | C22 | 1.3° | 5.1° |
| O25 | C24 | C26 | C27 | 24.3° | 179.7° |
| O25 | C24 | C26 | C33 | 157.1° | 0.0° |
| O25 | C24 | N23 | H13 | 178.6° | 174.9° |
| C19 | C20 | N21 | C22 | 0.4° | 0.2° |
| C19 | C20 | N21 | H4 | 180.0° | 179.8° |
| C24 | N23 | C22 | H13 | 180.0° | 180.0° |
| C24 | N23 | C22 | N21 | 161.7° | 5.1° |
| N23 | C24 | C26 | C27 | 155.8° | 0.3° |
| N23 | C24 | C26 | C33 | 22.7° | 180.0° |
| C26 | C24 | N23 | C22 | 178.9° | 174.9° |
| C24 | C26 | C27 | C33 | 178.5° | 179.7° |
| C24 | C26 | C27 | C28 | 179.2° | 180.0° |
| C24 | C26 | C33 | C31 | 178.9° | 179.9° |
| C26 | C24 | N23 | H13 | 1.2° | 5.1° |
| C24 | C26 | C27 | H14 | 0.8° | 0.1° |
| C24 | C26 | C33 | H19 | 1.1° | 0.0° |
| N23 | C22 | N21 | C20 | 178.8° | 180.0° |
| N23 | C22 | C34 | H20 | 0.1° | 0.5° |
| C22 | N21 | C20 | H4 | 179.6° | 180.0° |
| N21 | C22 | N23 | H13 | 18.3° | 174.9° |
| N21 | C22 | C34 | H20 | 179.3° | 179.5° |
| C26 | C27 | C28 | H14 | 180.0° | 179.9° |
| C26 | C27 | C28 | N29 | 0.8° | 0.1° |
| C27 | C26 | C33 | C31 | 0.3° | 0.3° |
| C26 | C27 | C28 | H5 | 179.2° | 179.8° |
| C27 | C26 | C33 | H19 | 179.7° | 179.7° |
| C28 | C27 | C26 | C33 | 0.7° | 0.3° |
| C27 | C28 | N29 | H5 | 180.0° | 179.8° |
| C27 | C28 | N29 | C31 | 0.6° | 0.2° |
| C27 | C28 | N29 | O30 | 179.9° | 179.7° |
| N21 | C20 | C19 | H12 | 178.6° | 180.0° |
| C26 | C33 | C31 | H19 | 180.0° | 180.0° |
| C26 | C33 | C31 | N29 | 0.1° | 0.0° |
| C26 | C33 | C31 | C32 | 179.8° | 179.8° |
| C33 | C26 | C27 | H14 | 179.4° | 179.8° |
| C28 | N29 | C31 | C33 | 0.2° | 0.2° |
| C28 | N29 | C31 | O30 | 179.5° | 179.9° |
| C28 | N29 | C31 | C32 | 179.9° | 180.0° |
| N29 | C28 | C27 | H14 | 179.2° | 180.0° |
| C33 | C31 | N29 | C32 | 179.7° | 179.8° |
| C33 | C31 | N29 | O30 | 179.7° | 179.7° |
| C33 | C31 | C32 | H16 | 89.9° | 90.2° |
| C33 | C31 | C32 | H17 | 150.1° | 29.8° |
| C33 | C31 | C32 | H18 | 30.1° | 149.8° |
| C31 | N29 | C28 | H5 | 179.4° | 180.0° |
| N29 | C31 | C32 | H16 | 89.8° | 90.0° |
| N29 | C31 | C32 | H17 | 30.1° | 150.1° |
| N29 | C31 | C32 | H18 | 150.2° | 30.1° |
| N29 | C31 | C33 | H19 | 179.9° | 179.9° |
| O30 | N29 | C31 | C32 | 0.6° | 0.1° |
| O30 | N29 | C28 | H5 | 0.2° | 0.1° |
| C31 | C32 | H16 | H17 | 120.0° | 120.0° |
| C31 | C32 | H16 | H18 | 120.0° | 120.0° |
| C31 | C32 | H17 | H18 | 120.0° | 120.0° |
| C32 | C31 | C33 | H19 | 0.2° | 0.3° |
| H1 | C5 | C6 | H2 | 2.0° | 0.1° |
| H3 | C13 | C12 | H10 | 1.0° | 0.3° |
| H3 | C13 | C14 | H11 | 2.2° | 0.0° |
| H4 | C20 | C19 | H12 | 1.3° | 0.2° |
| H5 | C28 | C27 | H14 | 0.8° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H16 | C32 | H17 | H18 | 120.0° | 120.0° |
