A1DLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C15 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.39Å | 1.38Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.41Å | |
| N4 | C16 | sing | 1.35Å | 1.38Å | |
| C20 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.40Å | |
| C12 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | O1 | doub | 1.21Å | 1.28Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| C11 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | N3 | trip | 1.14Å | 1.16Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C18 | C19 | 119.9° | 121.0° |
| C18 | N5 | C15 | 121.2° | 122.0° |
| N5 | C18 | H6 | 120.1° | 119.5° |
| C18 | C19 | C13 | 121.5° | 119.2° |
| C19 | C18 | H6 | 120.0° | 119.5° |
| C18 | C19 | H7 | 119.2° | 120.4° |
| N5 | C15 | N4 | 114.8° | 119.6° |
| N5 | C15 | C14 | 119.0° | 120.7° |
| C19 | C13 | C14 | 116.6° | 118.2° |
| C19 | C13 | C12 | 118.9° | 120.9° |
| C13 | C19 | H7 | 119.2° | 120.4° |
| F1 | C1 | C2 | 120.3° | 119.9° |
| F1 | C1 | C21 | 119.8° | 119.9° |
| C2 | C1 | C21 | 119.9° | 120.2° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | C2 | H8 | 120.1° | 119.9° |
| C1 | C21 | C20 | 119.8° | 120.1° |
| C1 | C21 | H10 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | H8 | 120.1° | 120.0° |
| C2 | C3 | H11 | 119.6° | 120.0° |
| C21 | C20 | C4 | 120.9° | 119.9° |
| C21 | C20 | H9 | 119.5° | 120.0° |
| C20 | C21 | H10 | 120.1° | 120.0° |
| N4 | C15 | C14 | 126.1° | 119.6° |
| C15 | N4 | C16 | 133.4° | 120.0° |
| C15 | N4 | H14 | 113.3° | 120.0° |
| C15 | C14 | C13 | 121.3° | 119.0° |
| C15 | C14 | H2 | 119.4° | 120.5° |
| C3 | C4 | C20 | 118.5° | 119.8° |
| C3 | C4 | C5 | 118.6° | 120.1° |
| C4 | C3 | H11 | 119.6° | 120.0° |
| C14 | C13 | C12 | 123.7° | 120.9° |
| C13 | C14 | H2 | 119.3° | 120.5° |
| C13 | C12 | C5 | 128.8° | 126.5° |
| C13 | C12 | C6 | 125.7° | 126.5° |
| N4 | C16 | O1 | 116.7° | 120.0° |
| N4 | C16 | C17 | 126.1° | 120.0° |
| C16 | N4 | H14 | 113.3° | 120.0° |
| C20 | C4 | C5 | 122.2° | 120.1° |
| C4 | C20 | H9 | 119.5° | 120.0° |
| C4 | C5 | C12 | 131.8° | 125.7° |
| C4 | C5 | N1 | 120.3° | 125.8° |
| C5 | C12 | C6 | 105.3° | 107.1° |
| C12 | C5 | N1 | 107.6° | 108.5° |
| C12 | C6 | C7 | 132.8° | 132.5° |
| C12 | C6 | N2 | 108.5° | 107.1° |
| C5 | N1 | N2 | 109.9° | 109.3° |
| O1 | C16 | C17 | 117.1° | 120.1° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.4° | 109.4° |
| C7 | C6 | N2 | 118.6° | 120.4° |
| C6 | C7 | C8 | 120.9° | 119.6° |
| C6 | C7 | H12 | 119.5° | 120.2° |
| C6 | N2 | N1 | 108.4° | 108.0° |
| C6 | N2 | C11 | 121.3° | 120.3° |
| N1 | N2 | C11 | 130.3° | 131.7° |
| C7 | C8 | C9 | 119.3° | 119.4° |
| C8 | C7 | H12 | 119.6° | 120.2° |
| C7 | C8 | H13 | 120.4° | 120.3° |
| N2 | C11 | C9 | 120.8° | 120.4° |
| N2 | C11 | H1 | 119.6° | 119.8° |
| C8 | C9 | C11 | 119.1° | 119.9° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H13 | 120.3° | 120.3° |
| C11 | C9 | C10 | 120.5° | 120.0° |
| C9 | C11 | H1 | 119.6° | 119.8° |
| C9 | C10 | N3 | 179.8° | 180.0° |
| H3 | C17 | H4 | 109.4° | 109.4° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C18 | C19 | H6 | 180.0° | 179.2° |
| N5 | C18 | C19 | C13 | 3.8° | 0.5° |
| C18 | N5 | C15 | N4 | 179.5° | 179.4° |
| C18 | N5 | C15 | C14 | 1.4° | 0.5° |
| N5 | C18 | C19 | H7 | 176.2° | 180.0° |
| C19 | C18 | N5 | C15 | 0.6° | 0.8° |
| C18 | C19 | C13 | H7 | 180.0° | 179.5° |
| C18 | C19 | C13 | C14 | 7.4° | 0.0° |
| C18 | C19 | C13 | C12 | 177.3° | 179.8° |
| N5 | C15 | N4 | C14 | 178.0° | 180.0° |
| N5 | C15 | C14 | C13 | 5.3° | 0.0° |
| N5 | C15 | N4 | C16 | 176.5° | 5.6° |
| N5 | C15 | C14 | H2 | 174.7° | 180.0° |
| C15 | N5 | C18 | H6 | 179.4° | 180.0° |
| N5 | C15 | N4 | H14 | 3.5° | 174.4° |
| C19 | C13 | C14 | C15 | 8.1° | 0.3° |
| C19 | C13 | C14 | C12 | 169.4° | 179.7° |
| C19 | C13 | C12 | C5 | 41.8° | 113.6° |
| C19 | C13 | C12 | C6 | 143.8° | 66.5° |
| C19 | C13 | C14 | H2 | 171.8° | 179.7° |
| C13 | C19 | C18 | H6 | 176.2° | 179.7° |
| F1 | C1 | C2 | C21 | 180.0° | 179.7° |
| F1 | C1 | C2 | C3 | 179.2° | 179.7° |
| F1 | C1 | C21 | C20 | 179.7° | 179.7° |
| F1 | C1 | C2 | H8 | 0.8° | 0.3° |
| F1 | C1 | C21 | H10 | 0.3° | 0.3° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | C21 | C20 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 4.3° | 0.0° |
| C2 | C1 | C21 | H10 | 179.7° | 180.0° |
| C1 | C2 | C3 | H11 | 175.7° | 180.0° |
| C21 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C21 | C20 | H10 | 180.0° | 179.9° |
| C1 | C21 | C20 | C4 | 3.2° | 0.0° |
| C21 | C1 | C2 | H8 | 179.2° | 180.0° |
| C1 | C21 | C20 | H9 | 176.9° | 180.0° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C2 | C3 | C4 | C20 | 7.1° | 0.0° |
| C2 | C3 | C4 | C5 | 178.2° | 179.9° |
| C21 | C20 | C4 | C3 | 6.6° | 0.0° |
| C21 | C20 | C4 | H9 | 180.0° | 179.9° |
| C21 | C20 | C4 | C5 | 177.3° | 179.9° |
| N4 | C15 | C14 | C13 | 176.8° | 180.0° |
| C15 | N4 | C16 | H14 | 180.0° | 180.0° |
| C15 | N4 | C16 | O1 | 178.9° | 5.0° |
| C15 | N4 | C16 | C17 | 0.5° | 175.0° |
| N4 | C15 | C14 | H2 | 3.2° | 0.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 177.5° | 180.0° |
| C14 | C15 | N4 | C16 | 1.5° | 174.4° |
| C14 | C15 | N4 | H14 | 178.6° | 5.6° |
| C3 | C4 | C20 | C5 | 170.7° | 179.9° |
| C3 | C4 | C5 | C12 | 150.6° | 143.1° |
| C3 | C4 | C5 | N1 | 21.7° | 37.0° |
| C4 | C3 | C2 | H8 | 175.7° | 180.0° |
| C3 | C4 | C20 | H9 | 173.5° | 179.9° |
| C14 | C13 | C12 | C5 | 149.1° | 66.7° |
| C14 | C13 | C12 | C6 | 25.3° | 113.2° |
| C14 | C13 | C19 | H7 | 172.6° | 179.4° |
| C13 | C12 | C5 | C4 | 6.5° | 0.0° |
| C13 | C12 | C5 | C6 | 175.3° | 180.0° |
| C13 | C12 | C5 | N1 | 179.6° | 180.0° |
| C13 | C12 | C6 | C7 | 3.8° | 0.0° |
| C13 | C12 | C6 | N2 | 179.4° | 180.0° |
| C12 | C13 | C14 | H2 | 2.4° | 0.0° |
| C12 | C13 | C19 | H7 | 2.7° | 0.3° |
| N4 | C16 | O1 | C17 | 179.4° | 180.0° |
| N4 | C16 | C17 | H3 | 179.3° | 90.0° |
| N4 | C16 | C17 | H4 | 59.3° | 30.0° |
| N4 | C16 | C17 | H5 | 60.6° | 150.0° |
| C20 | C4 | C5 | C12 | 38.7° | 37.0° |
| C20 | C4 | C5 | N1 | 149.0° | 142.9° |
| C4 | C20 | C21 | H10 | 176.8° | 179.9° |
| C20 | C4 | C3 | H11 | 172.9° | 180.0° |
| C4 | C5 | C12 | N1 | 173.1° | 179.9° |
| C4 | C5 | C12 | C6 | 178.2° | 180.0° |
| C4 | C5 | N1 | N2 | 178.6° | 180.0° |
| C5 | C4 | C20 | H9 | 2.7° | 0.0° |
| C5 | C4 | C3 | H11 | 1.8° | 0.1° |
| C5 | C12 | C6 | C7 | 179.2° | 180.0° |
| C5 | C12 | C6 | N2 | 3.9° | 0.0° |
| C12 | C5 | N1 | N2 | 4.6° | 0.0° |
| C6 | C12 | C5 | N1 | 5.2° | 0.0° |
| C12 | C6 | C7 | N2 | 176.6° | 180.0° |
| C12 | C6 | N2 | N1 | 1.2° | 0.0° |
| C12 | C6 | C7 | C8 | 178.5° | 179.8° |
| C12 | C6 | N2 | C11 | 178.9° | 179.9° |
| C12 | C6 | C7 | H12 | 1.5° | 0.0° |
| C5 | N1 | N2 | C6 | 2.2° | 0.0° |
| C5 | N1 | N2 | C11 | 177.7° | 179.9° |
| O1 | C16 | C17 | H3 | 0.0° | 90.0° |
| O1 | C16 | C17 | H4 | 120.0° | 150.0° |
| O1 | C16 | C17 | H5 | 120.0° | 30.0° |
| O1 | C16 | N4 | H14 | 1.1° | 175.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.1° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C16 | N4 | H14 | 179.5° | 5.0° |
| C7 | C6 | N2 | N1 | 178.6° | 180.0° |
| C6 | C7 | C8 | H12 | 180.0° | 179.8° |
| C7 | C6 | N2 | C11 | 1.5° | 0.1° |
| C6 | C7 | C8 | C9 | 1.3° | 0.5° |
| C6 | C7 | C8 | H13 | 178.8° | 180.0° |
| C6 | N2 | N1 | C11 | 179.9° | 179.9° |
| N2 | C6 | C7 | C8 | 1.9° | 0.2° |
| C6 | N2 | C11 | C9 | 0.6° | 0.1° |
| C6 | N2 | C11 | H1 | 179.4° | 179.7° |
| N2 | C6 | C7 | H12 | 178.1° | 180.0° |
| N1 | N2 | C11 | C9 | 179.6° | 180.0° |
| N1 | N2 | C11 | H1 | 0.4° | 0.2° |
| C7 | C8 | C9 | H13 | 180.0° | 179.5° |
| C7 | C8 | C9 | C11 | 0.3° | 0.5° |
| C7 | C8 | C9 | C10 | 179.9° | 179.5° |
| N2 | C11 | C9 | C8 | 0.1° | 0.2° |
| N2 | C11 | C9 | H1 | 180.0° | 179.8° |
| N2 | C11 | C9 | C10 | 179.8° | 179.8° |
| C8 | C9 | C11 | C10 | 179.8° | 180.0° |
| C8 | C9 | C10 | N3 | 36.3° | 68.9° |
| C8 | C9 | C11 | H1 | 179.9° | 180.0° |
| C9 | C8 | C7 | H12 | 178.8° | 179.7° |
| C11 | C9 | C10 | N3 | 143.6° | 111.2° |
| C11 | C9 | C8 | H13 | 179.7° | 180.0° |
| C10 | C9 | C11 | H1 | 0.2° | 0.0° |
| C10 | C9 | C8 | H13 | 0.1° | 0.0° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H6 | C18 | C19 | H7 | 3.8° | 0.8° |
| H8 | C2 | C3 | H11 | 4.3° | 0.0° |
| H9 | C20 | C21 | H10 | 3.2° | 0.1° |
| H12 | C7 | C8 | H13 | 1.2° | 0.2° |
