A1ADE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C14 | sing | 1.35Å | 1.34Å | |
| C12 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C14 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.43Å | Aromatic |
| C2 | C16 | sing | 1.48Å | 1.52Å | |
| CL1 | C21 | sing | 1.74Å | 1.73Å | |
| O2 | C24 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C20 | sing | 1.48Å | 1.49Å | |
| C24 | O3 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O4 | doub | 1.22Å | 1.23Å | |
| C16 | N4 | sing | 1.35Å | 1.37Å | |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | N4 | sing | 1.40Å | 1.43Å | |
| O3 | C25 | sing | 1.45Å | 1.42Å | |
| N4 | C17 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | C14 | 123.1° | 120.0° |
| N3 | C15 | H5 | 109.5° | 109.4° |
| N3 | C15 | H6 | 109.5° | 109.5° |
| N3 | C15 | H7 | 109.5° | 109.5° |
| C15 | N3 | H21 | 118.5° | 120.0° |
| N3 | C14 | C11 | 116.3° | 120.0° |
| N3 | C14 | O1 | 122.6° | 120.0° |
| C14 | N3 | H21 | 118.5° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C12 | C13 | C8 | 120.5° | 120.0° |
| C13 | C12 | H3 | 119.8° | 120.0° |
| C12 | C13 | H4 | 119.7° | 120.0° |
| C12 | C11 | C14 | 122.4° | 120.0° |
| C12 | C11 | C10 | 118.7° | 120.0° |
| C11 | C12 | H3 | 119.8° | 120.0° |
| C13 | C8 | C7 | 121.4° | 120.0° |
| C13 | C8 | C9 | 118.8° | 120.0° |
| C8 | C13 | H4 | 119.8° | 120.0° |
| C11 | C14 | O1 | 121.1° | 120.0° |
| C14 | C11 | C10 | 118.9° | 120.0° |
| N2 | C6 | C7 | 114.2° | 108.9° |
| C6 | N2 | N1 | 103.5° | 109.4° |
| N2 | C6 | H19 | 122.9° | 125.5° |
| C6 | C7 | C8 | 127.3° | 126.5° |
| C6 | C7 | C4 | 104.6° | 107.1° |
| C7 | C6 | H19 | 122.9° | 125.5° |
| C11 | C10 | C9 | 120.7° | 120.0° |
| C11 | C10 | H17 | 119.7° | 120.0° |
| N2 | N1 | C4 | 112.0° | 107.7° |
| N2 | N1 | C5 | 125.3° | 131.9° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | C4 | 128.1° | 126.5° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | H20 | 119.6° | 120.0° |
| C7 | C4 | N1 | 105.8° | 106.9° |
| C7 | C4 | C3 | 136.7° | 132.8° |
| C9 | C10 | H17 | 119.6° | 120.0° |
| C10 | C9 | H20 | 119.6° | 120.0° |
| C4 | N1 | C5 | 122.7° | 120.5° |
| N1 | C4 | C3 | 117.5° | 120.3° |
| N1 | C5 | C1 | 119.3° | 121.0° |
| N1 | C5 | H18 | 120.4° | 119.5° |
| C4 | C3 | C2 | 120.5° | 119.0° |
| C4 | C3 | H2 | 119.7° | 120.5° |
| C5 | C1 | C2 | 121.2° | 120.2° |
| C5 | C1 | H1 | 119.4° | 119.9° |
| C1 | C5 | H18 | 120.3° | 119.5° |
| C3 | C2 | C1 | 118.7° | 119.1° |
| C3 | C2 | C16 | 124.5° | 120.4° |
| C2 | C3 | H2 | 119.8° | 120.5° |
| C1 | C2 | C16 | 116.9° | 120.5° |
| C2 | C1 | H1 | 119.4° | 119.9° |
| C2 | C16 | O4 | 115.2° | 120.0° |
| C2 | C16 | N4 | 124.9° | 120.0° |
| CL1 | C21 | C22 | 116.5° | 120.0° |
| CL1 | C21 | C20 | 123.9° | 120.0° |
| O2 | C24 | C20 | 125.7° | 120.0° |
| O2 | C24 | O3 | 123.5° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C21 | C22 | C23 | 120.9° | 120.2° |
| C21 | C22 | H12 | 119.6° | 119.9° |
| C21 | C20 | C24 | 124.4° | 120.1° |
| C21 | C20 | C19 | 118.6° | 119.8° |
| C22 | C23 | C18 | 120.3° | 120.2° |
| C23 | C22 | H12 | 119.5° | 119.9° |
| C22 | C23 | H13 | 119.8° | 119.9° |
| C20 | C24 | O3 | 110.8° | 120.0° |
| C24 | C20 | C19 | 116.9° | 120.1° |
| C24 | O3 | C25 | 119.6° | 117.1° |
| C20 | C19 | C18 | 121.8° | 119.8° |
| C20 | C19 | H11 | 119.1° | 120.1° |
| C23 | C18 | C19 | 118.7° | 120.1° |
| C23 | C18 | N4 | 119.6° | 119.9° |
| C18 | C23 | H13 | 119.8° | 119.9° |
| O4 | C16 | N4 | 119.9° | 120.0° |
| C16 | N4 | C18 | 128.9° | 120.0° |
| C16 | N4 | C17 | 115.7° | 120.0° |
| C19 | C18 | N4 | 121.7° | 120.0° |
| C18 | C19 | H11 | 119.1° | 120.1° |
| C18 | N4 | C17 | 115.4° | 120.0° |
| O3 | C25 | H14 | 109.5° | 109.5° |
| O3 | C25 | H15 | 109.5° | 109.5° |
| O3 | C25 | H16 | 109.5° | 109.4° |
| N4 | C17 | H8 | 109.5° | 109.5° |
| N4 | C17 | H9 | 109.4° | 109.5° |
| N4 | C17 | H10 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N3 | C14 | H21 | 180.0° | 180.0° |
| C15 | N3 | C14 | C11 | 180.0° | 180.0° |
| C15 | N3 | C14 | O1 | 0.1° | 0.0° |
| N3 | C15 | H5 | H6 | 120.0° | 120.0° |
| N3 | C15 | H5 | H7 | 120.0° | 120.0° |
| N3 | C15 | H6 | H7 | 120.0° | 120.0° |
| N3 | C14 | C11 | C12 | 25.6° | 0.3° |
| N3 | C14 | C11 | O1 | 179.9° | 180.0° |
| N3 | C14 | C11 | C10 | 154.8° | 180.0° |
| C14 | N3 | C15 | H5 | 180.0° | 60.0° |
| C14 | N3 | C15 | H6 | 60.0° | 60.0° |
| C14 | N3 | C15 | H7 | 60.0° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C12 | C13 | C8 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C14 | 179.9° | 179.7° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | C8 | C7 | 179.4° | 180.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.1° |
| C11 | C12 | C13 | C8 | 0.4° | 0.1° |
| C12 | C11 | C14 | C10 | 179.6° | 179.7° |
| C12 | C11 | C14 | O1 | 154.3° | 179.7° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C12 | C13 | H4 | 179.6° | 180.0° |
| C12 | C11 | C10 | H17 | 179.7° | 179.9° |
| C13 | C8 | C7 | C6 | 40.5° | 50.0° |
| C13 | C8 | C7 | C9 | 178.8° | 180.0° |
| C13 | C8 | C7 | C4 | 140.8° | 130.0° |
| C13 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C13 | C12 | H3 | 179.6° | 180.0° |
| C13 | C8 | C9 | H20 | 179.3° | 180.0° |
| C14 | C11 | C10 | C9 | 180.0° | 179.8° |
| C14 | C11 | C12 | H3 | 0.1° | 0.2° |
| C14 | C11 | C10 | H17 | 0.1° | 0.3° |
| C11 | C14 | N3 | H21 | 0.0° | 0.0° |
| O1 | C14 | C11 | C10 | 25.3° | 0.0° |
| O1 | C14 | N3 | H21 | 179.9° | 180.0° |
| N2 | C6 | C7 | H19 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 179.4° | 180.0° |
| N2 | C6 | C7 | C4 | 0.4° | 0.0° |
| C6 | N2 | N1 | C4 | 0.0° | 0.0° |
| C6 | N2 | N1 | C5 | 179.8° | 179.7° |
| C7 | C6 | N2 | N1 | 0.2° | 0.0° |
| C6 | C7 | C8 | C4 | 178.7° | 180.0° |
| C6 | C7 | C8 | C9 | 138.3° | 129.9° |
| C6 | C7 | C4 | N1 | 0.4° | 0.0° |
| C6 | C7 | C4 | C3 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.1° |
| C11 | C10 | C9 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | H3 | 179.7° | 179.9° |
| C11 | C10 | C9 | H20 | 179.4° | 180.0° |
| N2 | N1 | C4 | C7 | 0.3° | 0.0° |
| N2 | N1 | C4 | C5 | 179.8° | 179.7° |
| N2 | N1 | C4 | C3 | 179.8° | 180.0° |
| N2 | N1 | C5 | C1 | 180.0° | 179.8° |
| N2 | N1 | C5 | H18 | 0.0° | 0.3° |
| N1 | N2 | C6 | H19 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 179.5° | 180.0° |
| C8 | C7 | C4 | N1 | 179.3° | 180.0° |
| C8 | C7 | C4 | C3 | 1.2° | 0.0° |
| C7 | C8 | C13 | H4 | 0.5° | 0.0° |
| C8 | C7 | C6 | H19 | 0.7° | 0.1° |
| C7 | C8 | C9 | H20 | 0.5° | 0.0° |
| C9 | C8 | C7 | C4 | 40.4° | 50.0° |
| C8 | C9 | C10 | H20 | 180.0° | 179.9° |
| C9 | C8 | C13 | H4 | 179.3° | 180.0° |
| C8 | C9 | C10 | H17 | 179.4° | 180.0° |
| C7 | C4 | N1 | C3 | 179.6° | 180.0° |
| C7 | C4 | N1 | C5 | 180.0° | 179.7° |
| C7 | C4 | C3 | C2 | 179.8° | 180.0° |
| C7 | C4 | C3 | H2 | 0.2° | 0.1° |
| C4 | C7 | C6 | H19 | 179.6° | 180.0° |
| C4 | N1 | C5 | C1 | 0.3° | 0.5° |
| N1 | C4 | C3 | C2 | 0.8° | 0.0° |
| N1 | C4 | C3 | H2 | 179.2° | 179.9° |
| C4 | N1 | C5 | H18 | 179.8° | 180.0° |
| C5 | N1 | C4 | C3 | 0.4° | 0.3° |
| N1 | C5 | C1 | H18 | 180.0° | 179.5° |
| N1 | C5 | C1 | C2 | 0.5° | 0.5° |
| N1 | C5 | C1 | H1 | 179.5° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C4 | C3 | C2 | C16 | 179.8° | 180.0° |
| C5 | C1 | C2 | C3 | 0.9° | 0.2° |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | C16 | 179.7° | 179.7° |
| C3 | C2 | C1 | C16 | 178.8° | 180.0° |
| C3 | C2 | C16 | O4 | 152.3° | 32.8° |
| C3 | C2 | C16 | N4 | 27.9° | 147.1° |
| C3 | C2 | C1 | H1 | 179.1° | 180.0° |
| C1 | C2 | C16 | O4 | 26.4° | 147.1° |
| C1 | C2 | C16 | N4 | 153.4° | 32.9° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C2 | C1 | C5 | H18 | 179.5° | 180.0° |
| C2 | C16 | O4 | N4 | 179.8° | 180.0° |
| C2 | C16 | N4 | C18 | 0.2° | 175.9° |
| C2 | C16 | N4 | C17 | 180.0° | 4.1° |
| C16 | C2 | C1 | H1 | 0.3° | 0.0° |
| C16 | C2 | C3 | H2 | 0.3° | 0.1° |
| CL1 | C21 | C22 | C20 | 179.9° | 179.7° |
| CL1 | C21 | C22 | C23 | 179.9° | 180.0° |
| CL1 | C21 | C20 | C24 | 0.2° | 0.2° |
| CL1 | C21 | C20 | C19 | 179.9° | 179.7° |
| CL1 | C21 | C22 | H12 | 0.1° | 0.3° |
| O2 | C24 | C20 | C21 | 15.5° | 0.0° |
| O2 | C24 | C20 | O3 | 180.0° | 180.0° |
| O2 | C24 | C20 | C19 | 164.8° | 180.0° |
| O2 | C24 | O3 | C25 | 6.8° | 0.0° |
| C21 | C22 | C23 | H12 | 180.0° | 179.7° |
| C22 | C21 | C20 | C24 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.5° |
| C21 | C22 | C23 | H13 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C21 | C20 | C24 | C19 | 179.7° | 179.9° |
| C21 | C20 | C24 | O3 | 164.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C21 | C20 | C19 | H11 | 179.7° | 180.0° |
| C20 | C21 | C22 | H12 | 179.8° | 180.0° |
| C22 | C23 | C18 | H13 | 180.0° | 179.6° |
| C22 | C23 | C18 | C19 | 0.3° | 0.4° |
| C22 | C23 | C18 | N4 | 179.9° | 179.7° |
| C24 | C20 | C19 | C18 | 180.0° | 180.0° |
| C20 | C24 | O3 | C25 | 173.2° | 180.0° |
| C24 | C20 | C19 | H11 | 0.0° | 0.0° |
| O3 | C24 | C20 | C19 | 15.2° | 0.0° |
| C24 | O3 | C25 | H14 | 180.0° | 60.0° |
| C24 | O3 | C25 | H15 | 60.0° | 180.0° |
| C24 | O3 | C25 | H16 | 60.0° | 60.0° |
| C20 | C19 | C18 | C23 | 0.3° | 0.1° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | N4 | 179.9° | 180.0° |
| C23 | C18 | N4 | C16 | 108.7° | 7.5° |
| C23 | C18 | C19 | N4 | 179.8° | 179.9° |
| C23 | C18 | N4 | C17 | 71.1° | 172.5° |
| C23 | C18 | C19 | H11 | 179.7° | 179.8° |
| C18 | C23 | C22 | H12 | 179.8° | 179.8° |
| O4 | C16 | N4 | C18 | 180.0° | 4.1° |
| O4 | C16 | N4 | C17 | 0.2° | 175.9° |
| C16 | N4 | C18 | C19 | 71.5° | 172.7° |
| C16 | N4 | C18 | C17 | 179.8° | 180.0° |
| C16 | N4 | C17 | H8 | 180.0° | 95.6° |
| C16 | N4 | C17 | H9 | 60.0° | 144.4° |
| C16 | N4 | C17 | H10 | 60.0° | 24.4° |
| C19 | C18 | N4 | C17 | 108.7° | 7.4° |
| C19 | C18 | C23 | H13 | 179.8° | 180.0° |
| C18 | N4 | C17 | H8 | 0.2° | 84.3° |
| C18 | N4 | C17 | H9 | 120.2° | 35.6° |
| C18 | N4 | C17 | H10 | 119.8° | 155.7° |
| N4 | C18 | C19 | H11 | 0.1° | 0.0° |
| N4 | C18 | C23 | H13 | 0.1° | 0.2° |
| O3 | C25 | H14 | H15 | 120.0° | 120.0° |
| O3 | C25 | H14 | H16 | 120.0° | 119.9° |
| O3 | C25 | H15 | H16 | 120.0° | 120.0° |
| N4 | C17 | H8 | H9 | 120.0° | 120.0° |
| N4 | C17 | H8 | H10 | 120.0° | 120.0° |
| N4 | C17 | H9 | H10 | 120.0° | 120.0° |
| H1 | C1 | C5 | H18 | 0.5° | 0.3° |
| H3 | C12 | C13 | H4 | 0.5° | 0.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H5 | C15 | N3 | H21 | 0.0° | 120.0° |
| H6 | C15 | N3 | H21 | 120.0° | 120.0° |
| H7 | C15 | N3 | H21 | 120.0° | 0.0° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H12 | C22 | C23 | H13 | 0.2° | 0.2° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
| H17 | C10 | C9 | H20 | 0.6° | 0.1° |
