A1DE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL15 | C14 | sing | 1.74Å | 1.73Å | |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.40Å | |
| N12 | C10 | sing | 1.39Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C13 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N9 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | N5 | sing | 1.39Å | 1.39Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.74Å | |
| N5 | C4 | sing | 1.46Å | 1.45Å | |
| 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 | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| N12 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL15 | C14 | C16 | 121.2° | 120.1° |
| CL15 | C14 | C13 | 118.3° | 120.0° |
| C16 | C14 | C13 | 120.6° | 119.9° |
| C14 | C16 | C17 | 119.4° | 120.1° |
| C14 | C16 | H13 | 120.3° | 119.9° |
| C14 | C13 | N12 | 118.7° | 120.1° |
| C14 | C13 | C19 | 120.0° | 119.8° |
| C16 | C17 | C18 | 120.1° | 120.2° |
| C17 | C16 | H13 | 120.3° | 120.0° |
| C16 | C17 | H14 | 120.0° | 119.9° |
| C13 | N12 | C10 | 124.6° | 120.0° |
| N12 | C13 | C19 | 121.2° | 120.0° |
| C13 | N12 | H17 | 117.7° | 120.0° |
| N12 | C10 | N9 | 118.6° | 119.6° |
| N12 | C10 | C11 | 122.0° | 119.7° |
| C10 | N12 | H17 | 117.7° | 120.1° |
| C1 | C2 | C3 | 111.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C13 | C19 | C18 | 119.6° | 119.9° |
| C13 | C19 | CL20 | 119.3° | 120.1° |
| N9 | C10 | C11 | 119.4° | 120.7° |
| C10 | N9 | C8 | 122.7° | 121.8° |
| C10 | C11 | C6 | 120.4° | 119.0° |
| C10 | C11 | H12 | 119.8° | 120.5° |
| N9 | C8 | C7 | 121.0° | 120.9° |
| N9 | C8 | H11 | 119.5° | 119.6° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C18 | C17 | H14 | 120.0° | 119.9° |
| C17 | C18 | H15 | 119.9° | 120.0° |
| C2 | C3 | C4 | 105.8° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C2 | C3 | H6 | 110.4° | 109.5° |
| C2 | C3 | H7 | 110.4° | 109.5° |
| C3 | C4 | N5 | 107.7° | 109.5° |
| C4 | C3 | H6 | 110.4° | 109.5° |
| C4 | C3 | H7 | 110.4° | 109.4° |
| C3 | C4 | H8 | 109.9° | 109.4° |
| C3 | C4 | H9 | 109.9° | 109.4° |
| C11 | C6 | C7 | 117.5° | 118.4° |
| C11 | C6 | N5 | 116.0° | 120.9° |
| C6 | C11 | H12 | 119.8° | 120.5° |
| C8 | C7 | C6 | 118.9° | 119.2° |
| C8 | C7 | H10 | 120.5° | 120.3° |
| C7 | C8 | H11 | 119.5° | 119.5° |
| C7 | C6 | N5 | 126.4° | 120.7° |
| C6 | C7 | H10 | 120.6° | 120.5° |
| C6 | N5 | C4 | 125.9° | 120.1° |
| C6 | N5 | H16 | 105.2° | 119.9° |
| C18 | C19 | CL20 | 121.1° | 120.0° |
| C19 | C18 | H15 | 119.9° | 119.9° |
| N5 | C4 | H8 | 109.9° | 109.5° |
| N5 | C4 | H9 | 109.9° | 109.5° |
| C4 | N5 | H16 | 105.2° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL15 | C14 | C16 | C13 | 179.6° | 179.5° |
| CL15 | C14 | C16 | C17 | 179.6° | 180.0° |
| CL15 | C14 | C13 | N12 | 0.6° | 0.3° |
| CL15 | C14 | C13 | C19 | 179.5° | 180.0° |
| CL15 | C14 | C16 | H13 | 0.4° | 0.2° |
| C14 | C16 | C17 | H13 | 180.0° | 179.8° |
| C16 | C14 | C13 | N12 | 179.8° | 179.8° |
| C16 | C14 | C13 | C19 | 0.2° | 0.5° |
| C14 | C16 | C17 | C18 | 0.1° | 0.3° |
| C14 | C16 | C17 | H14 | 179.9° | 179.8° |
| C13 | C14 | C16 | C17 | 0.0° | 0.5° |
| C14 | C13 | N12 | C19 | 180.0° | 179.7° |
| C14 | C13 | N12 | C10 | 110.4° | 94.3° |
| C14 | C13 | C19 | C18 | 0.4° | 0.3° |
| C14 | C13 | C19 | CL20 | 179.1° | 179.7° |
| C13 | C14 | C16 | H13 | 180.0° | 179.7° |
| C14 | C13 | N12 | H17 | 69.6° | 85.7° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H15 | 179.7° | 180.0° |
| C13 | N12 | C10 | H17 | 180.0° | 180.0° |
| C13 | N12 | C10 | N9 | 155.7° | 175.6° |
| C13 | N12 | C10 | C11 | 25.8° | 5.2° |
| N12 | C13 | C19 | C18 | 179.6° | 180.0° |
| N12 | C13 | C19 | CL20 | 0.9° | 0.0° |
| C10 | N12 | C13 | C19 | 69.7° | 86.0° |
| N12 | C10 | N9 | C11 | 178.6° | 179.2° |
| N12 | C10 | N9 | C8 | 179.2° | 180.0° |
| N12 | C10 | C11 | C6 | 178.8° | 179.7° |
| N12 | C10 | C11 | H12 | 1.2° | 0.3° |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 163.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 119.3° | 120.0° |
| C1 | C2 | C3 | H6 | 43.8° | 60.0° |
| C1 | C2 | C3 | H7 | 77.4° | 60.0° |
| C13 | C19 | C18 | C17 | 0.5° | 0.0° |
| C13 | C19 | C18 | CL20 | 178.6° | 180.0° |
| C13 | C19 | C18 | H15 | 179.5° | 180.0° |
| C19 | C13 | N12 | H17 | 110.3° | 94.0° |
| N9 | C10 | C11 | C6 | 0.3° | 0.5° |
| C10 | N9 | C8 | C7 | 0.2° | 0.5° |
| C10 | N9 | C8 | H11 | 179.8° | 179.5° |
| N9 | C10 | C11 | H12 | 179.7° | 179.5° |
| N9 | C10 | N12 | H17 | 24.3° | 4.4° |
| C11 | C10 | N9 | C8 | 0.6° | 0.8° |
| C10 | C11 | C6 | H12 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.3° | 0.0° |
| C10 | C11 | C6 | N5 | 178.5° | 179.8° |
| C11 | C10 | N12 | H17 | 154.2° | 174.8° |
| N9 | C8 | C7 | H11 | 180.0° | 180.0° |
| N9 | C8 | C7 | C6 | 0.4° | 0.0° |
| N9 | C8 | C7 | H10 | 179.5° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL20 | 179.2° | 180.0° |
| C18 | C17 | C16 | H13 | 179.9° | 180.0° |
| C2 | C3 | C4 | H6 | 119.4° | 120.0° |
| C2 | C3 | C4 | H7 | 119.4° | 120.0° |
| C2 | C3 | C4 | N5 | 174.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 119.3° | 120.0° |
| C2 | C3 | H6 | H7 | 121.7° | 120.1° |
| C2 | C3 | C4 | H8 | 65.9° | 60.0° |
| C2 | C3 | C4 | H9 | 54.7° | 60.0° |
| C3 | C4 | N5 | C6 | 97.3° | 180.0° |
| C3 | C4 | N5 | H8 | 119.7° | 120.0° |
| C3 | C4 | N5 | H9 | 119.7° | 120.0° |
| C4 | C3 | C2 | H4 | 76.6° | 60.0° |
| C4 | C3 | C2 | H5 | 42.9° | 60.0° |
| C4 | C3 | H6 | H7 | 121.7° | 119.9° |
| C3 | C4 | H8 | H9 | 120.8° | 119.9° |
| C3 | C4 | N5 | H16 | 24.9° | 0.0° |
| C11 | C6 | C7 | C8 | 0.7° | 0.3° |
| C11 | C6 | C7 | N5 | 178.0° | 179.7° |
| C11 | C6 | N5 | C4 | 163.3° | 179.7° |
| C11 | C6 | C7 | H10 | 179.3° | 179.8° |
| C11 | C6 | N5 | H16 | 41.1° | 0.2° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C8 | C7 | C6 | N5 | 178.7° | 180.0° |
| C7 | C6 | N5 | C4 | 18.7° | 0.0° |
| C6 | C7 | C8 | H11 | 179.6° | 180.0° |
| C7 | C6 | C11 | H12 | 179.7° | 180.0° |
| C7 | C6 | N5 | H16 | 140.9° | 180.0° |
| C6 | N5 | C4 | H16 | 122.2° | 180.0° |
| C6 | N5 | C4 | H8 | 22.4° | 60.0° |
| C6 | N5 | C4 | H9 | 142.9° | 60.0° |
| N5 | C6 | C7 | H10 | 1.3° | 0.0° |
| N5 | C6 | C11 | H12 | 1.5° | 0.3° |
| C19 | C18 | C17 | H14 | 179.6° | 179.9° |
| CL20 | C19 | C18 | H15 | 0.8° | 0.0° |
| N5 | C4 | C3 | H6 | 55.0° | 60.0° |
| N5 | C4 | C3 | H7 | 66.2° | 60.0° |
| N5 | C4 | H8 | H9 | 120.8° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.7° | 60.0° |
| H1 | C1 | C2 | H5 | 59.8° | 180.0° |
| H2 | C1 | C2 | H4 | 60.2° | 180.0° |
| H2 | C1 | C2 | H5 | 179.8° | 60.0° |
| H3 | C1 | C2 | H4 | 179.8° | 60.0° |
| H3 | C1 | C2 | H5 | 60.2° | 60.0° |
| H4 | C2 | C3 | H6 | 164.0° | 180.0° |
| H4 | C2 | C3 | H7 | 42.8° | 59.9° |
| H5 | C2 | C3 | H6 | 76.5° | 60.0° |
| H5 | C2 | C3 | H7 | 162.3° | 179.9° |
| H6 | C3 | C4 | H8 | 174.7° | 179.9° |
| H6 | C3 | C4 | H9 | 64.7° | 60.0° |
| H7 | C3 | C4 | H8 | 53.5° | 60.1° |
| H7 | C3 | C4 | H9 | 174.1° | 180.0° |
| H8 | C4 | N5 | H16 | 144.6° | 120.0° |
| H9 | C4 | N5 | H16 | 94.9° | 119.9° |
| H10 | C7 | C8 | H11 | 0.5° | 0.0° |
| H13 | C16 | C17 | H14 | 0.1° | 0.0° |
| H14 | C17 | C18 | H15 | 0.4° | 0.0° |
