A1AQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C24 | sing | 1.35Å | 1.36Å | |
| F22 | C21 | sing | 1.35Å | 1.34Å | |
| O5 | C4 | doub | 1.22Å | 1.22Å | |
| O18 | C17 | doub | 1.22Å | 1.23Å | |
| C26 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.47Å | 1.47Å | |
| C17 | N16 | sing | 1.35Å | 1.37Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | N6 | sing | 1.35Å | 1.36Å | |
| C19 | C13 | doub | 1.42Å | 1.45Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| C23 | N16 | sing | 1.40Å | 1.41Å | |
| C23 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N6 | sing | 1.40Å | 1.39Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | |
| N16 | C15 | sing | 1.37Å | 1.39Å | |
| N6 | N7 | sing | 1.40Å | 1.39Å | |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | CL30 | sing | 1.74Å | 1.70Å | |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.49Å | |
| C15 | C14 | doub | 1.34Å | 1.36Å | |
| C8 | N7 | doub | 1.30Å | 1.28Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C14 | C31 | sing | 1.51Å | 1.53Å | |
| O10 | C9 | sing | 1.43Å | 1.41Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C32 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O10 | H18 | sing | 0.97Å | 0.95Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C24 | C26 | 118.9° | 120.0° |
| F25 | C24 | C23 | 121.4° | 120.1° |
| F22 | C21 | C20 | 116.8° | 119.6° |
| F22 | C21 | C11 | 123.0° | 119.6° |
| O5 | C4 | N3 | 125.5° | 126.3° |
| O5 | C4 | N6 | 127.5° | 126.3° |
| O18 | C17 | C19 | 120.7° | 120.3° |
| O18 | C17 | N16 | 121.4° | 120.4° |
| C24 | C26 | C27 | 120.3° | 120.0° |
| C26 | C24 | C23 | 119.7° | 119.9° |
| C24 | C26 | H20 | 119.8° | 120.0° |
| C26 | C27 | C28 | 120.6° | 120.2° |
| C26 | C27 | H8 | 119.7° | 119.9° |
| C27 | C26 | H20 | 119.9° | 120.0° |
| C24 | C23 | N16 | 118.2° | 120.1° |
| C24 | C23 | C29 | 118.4° | 119.8° |
| C21 | C20 | C19 | 121.2° | 119.7° |
| C20 | C21 | C11 | 120.3° | 120.8° |
| C21 | C20 | H19 | 119.4° | 120.2° |
| C20 | C19 | C17 | 120.9° | 121.8° |
| C20 | C19 | C13 | 119.6° | 119.9° |
| C19 | C20 | H19 | 119.4° | 120.1° |
| C21 | C11 | N6 | 123.6° | 119.7° |
| C21 | C11 | C12 | 120.2° | 120.5° |
| C27 | C28 | C29 | 119.4° | 120.1° |
| C28 | C27 | H8 | 119.7° | 119.9° |
| C27 | C28 | H21 | 120.3° | 120.0° |
| C1 | C2 | N3 | 108.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.7° | 109.5° |
| C1 | C2 | H5 | 109.7° | 109.5° |
| C19 | C17 | N16 | 117.7° | 119.3° |
| C17 | C19 | C13 | 119.3° | 118.3° |
| C17 | N16 | C23 | 119.9° | 118.8° |
| C17 | N16 | C15 | 122.7° | 122.3° |
| N3 | C4 | N6 | 107.0° | 107.4° |
| C4 | N3 | C2 | 126.9° | 125.8° |
| C4 | N3 | C8 | 108.2° | 108.4° |
| C4 | N6 | C11 | 128.9° | 126.4° |
| C4 | N6 | N7 | 107.2° | 107.3° |
| C19 | C13 | C12 | 117.3° | 119.7° |
| C19 | C13 | C14 | 119.2° | 118.4° |
| C2 | N3 | C8 | 124.9° | 125.8° |
| N3 | C2 | H4 | 109.8° | 109.5° |
| N3 | C2 | H5 | 109.8° | 109.5° |
| N16 | C23 | C29 | 123.4° | 120.1° |
| C23 | N16 | C15 | 117.4° | 118.8° |
| C23 | C29 | C28 | 121.7° | 119.9° |
| C23 | C29 | CL30 | 120.8° | 120.1° |
| N6 | C11 | C12 | 116.2° | 119.8° |
| C11 | N6 | N7 | 123.8° | 126.3° |
| C11 | C12 | C13 | 121.5° | 119.4° |
| C11 | C12 | H6 | 119.2° | 120.3° |
| N3 | C8 | N7 | 108.9° | 108.8° |
| N3 | C8 | C9 | 127.3° | 125.6° |
| N16 | C15 | C14 | 124.3° | 122.4° |
| N16 | C15 | H7 | 117.9° | 118.9° |
| N6 | N7 | C8 | 108.7° | 108.1° |
| C28 | C29 | CL30 | 117.5° | 120.0° |
| C29 | C28 | H21 | 120.3° | 119.9° |
| C12 | C13 | C14 | 123.4° | 121.9° |
| C13 | C12 | H6 | 119.3° | 120.3° |
| C13 | C14 | C15 | 116.5° | 119.4° |
| C13 | C14 | C31 | 120.7° | 120.3° |
| C15 | C14 | C31 | 122.6° | 120.3° |
| C14 | C15 | H7 | 117.8° | 118.8° |
| N7 | C8 | C9 | 123.8° | 125.6° |
| C8 | C9 | O10 | 110.7° | 109.5° |
| C8 | C9 | H16 | 109.2° | 109.5° |
| C8 | C9 | H17 | 109.2° | 109.5° |
| C14 | C31 | C32 | 116.9° | 109.4° |
| C14 | C31 | C33 | 107.6° | 109.4° |
| C14 | C31 | H9 | 107.3° | 109.5° |
| O10 | C9 | H16 | 109.2° | 109.5° |
| O10 | C9 | H17 | 109.2° | 109.4° |
| C9 | O10 | H18 | 109.5° | 114.0° |
| C32 | C31 | C33 | 109.9° | 109.4° |
| C32 | C31 | H9 | 107.3° | 109.5° |
| C31 | C32 | H10 | 109.5° | 109.4° |
| C31 | C32 | H11 | 109.5° | 109.5° |
| C31 | C32 | H12 | 109.5° | 109.5° |
| C33 | C31 | H9 | 107.5° | 109.5° |
| C31 | C33 | H13 | 109.5° | 109.5° |
| C31 | C33 | H14 | 109.4° | 109.4° |
| C31 | C33 | H15 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H10 | C32 | H11 | 109.5° | 109.5° |
| H10 | C32 | H12 | 109.4° | 109.5° |
| H11 | C32 | H12 | 109.5° | 109.5° |
| H13 | C33 | H14 | 109.5° | 109.5° |
| H13 | C33 | H15 | 109.4° | 109.5° |
| H14 | C33 | H15 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C24 | C26 | C23 | 179.0° | 180.0° |
| F25 | C24 | C26 | C27 | 180.0° | 180.0° |
| F25 | C24 | C23 | N16 | 2.1° | 0.0° |
| F25 | C24 | C23 | C29 | 179.3° | 179.7° |
| F25 | C24 | C26 | H20 | 0.0° | 0.1° |
| F22 | C21 | C20 | C11 | 179.3° | 180.0° |
| F22 | C21 | C20 | C19 | 178.1° | 179.9° |
| F22 | C21 | C11 | N6 | 1.0° | 0.0° |
| F22 | C21 | C11 | C12 | 178.7° | 179.7° |
| F22 | C21 | C20 | H19 | 1.9° | 0.0° |
| O5 | C4 | N3 | N6 | 178.8° | 179.7° |
| O5 | C4 | N3 | C2 | 1.2° | 0.3° |
| O5 | C4 | N6 | C11 | 2.9° | 0.2° |
| O5 | C4 | N3 | C8 | 179.8° | 179.8° |
| O5 | C4 | N6 | N7 | 179.8° | 179.7° |
| O18 | C17 | C19 | C20 | 3.4° | 0.2° |
| O18 | C17 | C19 | N16 | 174.5° | 179.5° |
| O18 | C17 | C19 | C13 | 178.4° | 179.9° |
| O18 | C17 | N16 | C23 | 0.5° | 0.5° |
| O18 | C17 | N16 | C15 | 178.4° | 179.9° |
| C24 | C26 | C27 | H20 | 180.0° | 180.0° |
| C24 | C26 | C27 | C28 | 0.0° | 0.3° |
| C26 | C24 | C23 | N16 | 178.9° | 180.0° |
| C26 | C24 | C23 | C29 | 1.8° | 0.3° |
| C24 | C26 | C27 | H8 | 180.0° | 179.9° |
| C27 | C26 | C24 | C23 | 1.0° | 0.0° |
| C26 | C27 | C28 | H8 | 180.0° | 179.8° |
| C26 | C27 | C28 | C29 | 0.2° | 0.2° |
| C26 | C27 | C28 | H21 | 179.9° | 179.8° |
| C24 | C23 | N16 | C17 | 71.7° | 90.3° |
| C24 | C23 | N16 | C29 | 177.0° | 179.7° |
| C24 | C23 | N16 | C15 | 106.3° | 89.1° |
| C24 | C23 | C29 | C28 | 1.6° | 0.3° |
| C24 | C23 | C29 | CL30 | 179.2° | 179.8° |
| C23 | C24 | C26 | H20 | 179.0° | 180.0° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | C17 | 177.1° | 179.9° |
| C21 | C20 | C19 | C13 | 2.1° | 0.3° |
| C20 | C21 | C11 | N6 | 179.7° | 180.0° |
| C20 | C21 | C11 | C12 | 2.0° | 0.3° |
| C19 | C20 | C21 | C11 | 2.6° | 0.1° |
| C20 | C19 | C17 | C13 | 175.0° | 179.7° |
| C20 | C19 | C17 | N16 | 171.1° | 179.7° |
| C20 | C19 | C13 | C12 | 0.9° | 0.3° |
| C20 | C19 | C13 | C14 | 175.1° | 180.0° |
| C21 | C11 | N6 | C4 | 51.0° | 95.3° |
| C21 | C11 | N6 | C12 | 177.8° | 179.7° |
| C21 | C11 | N6 | N7 | 132.1° | 84.8° |
| C21 | C11 | C12 | C13 | 0.8° | 0.3° |
| C21 | C11 | C12 | H6 | 179.2° | 179.7° |
| C11 | C21 | C20 | H19 | 177.4° | 180.0° |
| C27 | C28 | C29 | C23 | 0.7° | 0.0° |
| C27 | C28 | C29 | H21 | 180.0° | 180.0° |
| C27 | C28 | C29 | CL30 | 179.9° | 180.0° |
| C28 | C27 | C26 | H20 | 180.0° | 179.8° |
| C1 | C2 | N3 | C4 | 96.2° | 90.0° |
| C1 | C2 | N3 | H4 | 119.8° | 120.0° |
| C1 | C2 | N3 | H5 | 119.8° | 120.0° |
| C1 | C2 | N3 | C8 | 85.5° | 90.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.5° | 120.0° |
| C19 | C17 | N16 | C23 | 174.0° | 180.0° |
| C19 | C17 | N16 | C15 | 3.9° | 0.6° |
| C17 | C19 | C13 | C12 | 176.0° | 180.0° |
| C17 | C19 | C13 | C14 | 0.1° | 0.3° |
| C17 | C19 | C20 | H19 | 2.9° | 0.0° |
| N16 | C17 | C19 | C13 | 3.9° | 0.6° |
| C17 | N16 | C23 | C15 | 178.0° | 179.4° |
| C17 | N16 | C23 | C29 | 111.4° | 90.0° |
| C17 | N16 | C15 | C14 | 0.5° | 0.3° |
| C17 | N16 | C15 | H7 | 179.5° | 179.6° |
| C4 | N3 | C2 | C8 | 178.3° | 180.0° |
| N3 | C4 | N6 | C11 | 178.4° | 180.0° |
| N3 | C4 | N6 | N7 | 1.1° | 0.0° |
| C4 | N3 | C8 | N7 | 1.3° | 0.1° |
| C4 | N3 | C8 | C9 | 177.1° | 180.0° |
| C4 | N3 | C2 | H4 | 23.6° | 30.0° |
| C4 | N3 | C2 | H5 | 144.0° | 150.0° |
| N6 | C4 | N3 | C2 | 180.0° | 180.0° |
| C4 | N6 | C11 | N7 | 176.9° | 180.0° |
| C4 | N6 | C11 | C12 | 131.2° | 85.0° |
| N6 | C4 | N3 | C8 | 1.4° | 0.0° |
| C4 | N6 | N7 | C8 | 0.3° | 0.0° |
| C19 | C13 | C12 | C11 | 0.3° | 0.0° |
| C19 | C13 | C12 | C14 | 175.9° | 179.7° |
| C19 | C13 | C14 | C15 | 4.2° | 0.0° |
| C19 | C13 | C14 | C31 | 179.6° | 180.0° |
| C19 | C13 | C12 | H6 | 179.7° | 180.0° |
| C13 | C19 | C20 | H19 | 177.9° | 179.7° |
| C2 | N3 | C8 | N7 | 179.9° | 180.0° |
| C2 | N3 | C8 | C9 | 1.5° | 0.1° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 120.5° | 120.0° |
| N16 | C23 | C29 | C28 | 178.6° | 180.0° |
| N16 | C23 | C29 | CL30 | 2.2° | 0.1° |
| C23 | N16 | C15 | C14 | 178.5° | 179.7° |
| C23 | N16 | C15 | H7 | 1.5° | 0.3° |
| C29 | C23 | N16 | C15 | 70.6° | 90.6° |
| C23 | C29 | C28 | CL30 | 179.2° | 179.9° |
| C23 | C29 | C28 | H21 | 179.3° | 180.0° |
| N6 | C11 | C12 | C13 | 178.7° | 180.0° |
| C11 | N6 | N7 | C8 | 177.8° | 180.0° |
| N6 | C11 | C12 | H6 | 1.3° | 0.0° |
| C12 | C11 | N6 | N7 | 45.7° | 95.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 175.6° | 179.7° |
| N3 | C8 | N7 | N6 | 0.6° | 0.1° |
| N3 | C8 | N7 | C9 | 178.4° | 179.9° |
| N3 | C8 | C9 | O10 | 75.6° | 179.9° |
| C8 | N3 | C2 | H4 | 154.7° | 150.0° |
| C8 | N3 | C2 | H5 | 34.4° | 30.0° |
| N3 | C8 | C9 | H16 | 164.2° | 60.0° |
| N3 | C8 | C9 | H17 | 44.6° | 60.1° |
| N16 | C15 | C14 | C13 | 4.6° | 0.0° |
| N16 | C15 | C14 | H7 | 180.0° | 180.0° |
| N16 | C15 | C14 | C31 | 179.9° | 180.0° |
| N6 | N7 | C8 | C9 | 177.8° | 180.0° |
| C29 | C28 | C27 | H8 | 179.8° | 180.0° |
| CL30 | C29 | C28 | H21 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 171.6° | 179.7° |
| C12 | C13 | C14 | C31 | 3.8° | 0.3° |
| C13 | C14 | C15 | C31 | 175.3° | 179.9° |
| C13 | C14 | C31 | C32 | 154.0° | 60.0° |
| C13 | C14 | C31 | C33 | 81.9° | 59.9° |
| C14 | C13 | C12 | H6 | 4.4° | 0.3° |
| C13 | C14 | C15 | H7 | 175.4° | 180.0° |
| C13 | C14 | C31 | H9 | 33.5° | 179.9° |
| C15 | C14 | C31 | C32 | 21.2° | 119.9° |
| C15 | C14 | C31 | C33 | 103.0° | 120.2° |
| C15 | C14 | C31 | H9 | 141.6° | 0.1° |
| N7 | C8 | C9 | O10 | 106.3° | 0.1° |
| N7 | C8 | C9 | H16 | 13.9° | 119.9° |
| N7 | C8 | C9 | H17 | 133.6° | 120.0° |
| C8 | C9 | O10 | H16 | 120.2° | 120.0° |
| C8 | C9 | O10 | H17 | 120.2° | 120.0° |
| C8 | C9 | H16 | H17 | 119.5° | 120.0° |
| C8 | C9 | O10 | H18 | 180.0° | 180.0° |
| C14 | C31 | C32 | C33 | 123.0° | 119.9° |
| C14 | C31 | C32 | H9 | 120.5° | 120.0° |
| C14 | C31 | C33 | H9 | 115.3° | 120.0° |
| C31 | C14 | C15 | H7 | 0.1° | 0.1° |
| C14 | C31 | C32 | H10 | 180.0° | 173.3° |
| C14 | C31 | C32 | H11 | 60.0° | 66.7° |
| C14 | C31 | C32 | H12 | 60.0° | 53.4° |
| C14 | C31 | C33 | H13 | 180.0° | 53.7° |
| C14 | C31 | C33 | H14 | 60.0° | 66.4° |
| C14 | C31 | C33 | H15 | 60.0° | 173.7° |
| O10 | C9 | H16 | H17 | 119.4° | 120.0° |
| C32 | C31 | C33 | H9 | 116.4° | 120.1° |
| C31 | C32 | H10 | H11 | 120.0° | 120.0° |
| C31 | C32 | H10 | H12 | 120.0° | 120.0° |
| C31 | C32 | H11 | H12 | 120.0° | 120.0° |
| C32 | C31 | C33 | H13 | 51.7° | 66.2° |
| C32 | C31 | C33 | H14 | 171.7° | 173.7° |
| C32 | C31 | C33 | H15 | 68.3° | 53.8° |
| C33 | C31 | C32 | H10 | 57.0° | 53.4° |
| C33 | C31 | C32 | H11 | 63.0° | 173.4° |
| C33 | C31 | C32 | H12 | 177.0° | 66.6° |
| C31 | C33 | H13 | H14 | 120.0° | 120.0° |
| C31 | C33 | H13 | H15 | 120.0° | 120.0° |
| C31 | C33 | H14 | H15 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.1° | 60.0° |
| H1 | C1 | C2 | H5 | 60.2° | 60.0° |
| H2 | C1 | C2 | H4 | 59.9° | 60.0° |
| H2 | C1 | C2 | H5 | 179.8° | 180.0° |
| H3 | C1 | C2 | H4 | 179.9° | 180.0° |
| H3 | C1 | C2 | H5 | 59.8° | 60.0° |
| H8 | C27 | C26 | H20 | 0.0° | 0.0° |
| H8 | C27 | C28 | H21 | 0.1° | 0.0° |
| H9 | C31 | C32 | H10 | 59.5° | 66.6° |
| H9 | C31 | C32 | H11 | 179.5° | 53.3° |
| H9 | C31 | C32 | H12 | 60.5° | 173.4° |
| H9 | C31 | C33 | H13 | 64.7° | 173.7° |
| H9 | C31 | C33 | H14 | 55.3° | 53.6° |
| H9 | C31 | C33 | H15 | 175.3° | 66.3° |
| H10 | C32 | H11 | H12 | 119.9° | 120.0° |
| H13 | C33 | H14 | H15 | 120.0° | 120.0° |
| H16 | C9 | O10 | H18 | 59.8° | 60.0° |
| H17 | C9 | O10 | H18 | 59.8° | 60.0° |
