A1AED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C2 | sing | 1.37Å | 1.33Å | |
| C2 | C3 | doub | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.47Å | 1.38Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | |
| C6 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.34Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C22 | sing | 1.48Å | 1.43Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C27 | sing | 1.38Å | 1.39Å | |
| C6 | N2 | doub | 1.30Å | 1.36Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 119.0° | 119.1° |
| C1 | N1 | C27 | 120.1° | 119.2° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C2 | C3 | 121.9° | 121.9° |
| C2 | N1 | C27 | 120.9° | 121.7° |
| N1 | C2 | H4 | 119.1° | 119.0° |
| C2 | C3 | C4 | 120.1° | 119.1° |
| C2 | C3 | H5 | 120.0° | 120.4° |
| C3 | C2 | H4 | 119.0° | 119.1° |
| C3 | C4 | C5 | 123.0° | 121.5° |
| C3 | C4 | C22 | 118.7° | 116.9° |
| C4 | C3 | H5 | 119.9° | 120.5° |
| C4 | C5 | C6 | 131.6° | 120.0° |
| C5 | C4 | C22 | 118.3° | 121.5° |
| C4 | C5 | H6 | 114.2° | 120.0° |
| C5 | C6 | S1 | 125.0° | 124.9° |
| C5 | C6 | N2 | 123.8° | 124.8° |
| C6 | C5 | H6 | 114.2° | 120.0° |
| C6 | S1 | C7 | 90.8° | 90.5° |
| S1 | C6 | N2 | 111.1° | 110.3° |
| S1 | C7 | C8 | 128.4° | 131.1° |
| S1 | C7 | C12 | 110.7° | 108.5° |
| C7 | C8 | C9 | 117.8° | 120.2° |
| C8 | C7 | C12 | 120.9° | 120.4° |
| C7 | C8 | H7 | 121.1° | 119.9° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C9 | C8 | H7 | 121.1° | 119.9° |
| C8 | C9 | H8 | 119.4° | 120.0° |
| C9 | C10 | C11 | 121.8° | 120.6° |
| C9 | C10 | H9 | 119.1° | 119.7° |
| C10 | C9 | H8 | 119.4° | 120.0° |
| C10 | C11 | C12 | 117.8° | 120.4° |
| C11 | C10 | H9 | 119.1° | 119.7° |
| C10 | C11 | H10 | 121.1° | 119.8° |
| C11 | C12 | N2 | 127.1° | 128.6° |
| C11 | C12 | C7 | 120.6° | 118.3° |
| C12 | C11 | H10 | 121.1° | 119.7° |
| C12 | N2 | C13 | 124.1° | 121.2° |
| C12 | N2 | C6 | 113.3° | 117.7° |
| N2 | C12 | C7 | 112.3° | 113.0° |
| N2 | C13 | C14 | 112.4° | 109.4° |
| C13 | N2 | C6 | 122.6° | 121.2° |
| N2 | C13 | H12 | 108.7° | 109.5° |
| N2 | C13 | H11 | 108.7° | 109.5° |
| C13 | C14 | O1 | 121.3° | 120.0° |
| C13 | C14 | N3 | 115.1° | 120.0° |
| C14 | C13 | H12 | 108.8° | 109.5° |
| C14 | C13 | H11 | 108.8° | 109.5° |
| O1 | C14 | N3 | 123.6° | 120.0° |
| C14 | N3 | C15 | 122.7° | 120.0° |
| C14 | N3 | H13 | 118.6° | 120.0° |
| N3 | C15 | C16 | 112.8° | 109.5° |
| N3 | C15 | H15 | 108.6° | 109.5° |
| N3 | C15 | H14 | 108.6° | 109.5° |
| C15 | N3 | H13 | 118.6° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C15 | C16 | C21 | 120.7° | 120.0° |
| C16 | C15 | H15 | 108.6° | 109.4° |
| C16 | C15 | H14 | 108.6° | 109.4° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C17 | C16 | C21 | 118.3° | 120.0° |
| C16 | C17 | H16 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C18 | C17 | H16 | 119.6° | 119.9° |
| C17 | C18 | H17 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H17 | 119.9° | 120.0° |
| C18 | C19 | H18 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C20 | C19 | H18 | 120.1° | 120.0° |
| C19 | C20 | H19 | 119.8° | 120.0° |
| C20 | C21 | C16 | 120.7° | 120.0° |
| C21 | C20 | H19 | 119.8° | 120.0° |
| C20 | C21 | H20 | 119.7° | 120.0° |
| C4 | C22 | C23 | 123.3° | 121.7° |
| C4 | C22 | C27 | 118.4° | 118.1° |
| C22 | C23 | C24 | 120.9° | 119.6° |
| C23 | C22 | C27 | 118.3° | 120.2° |
| C22 | C23 | H21 | 119.5° | 120.2° |
| C23 | C24 | C25 | 120.1° | 120.3° |
| C24 | C23 | H21 | 119.5° | 120.2° |
| C23 | C24 | H22 | 119.9° | 119.8° |
| C24 | C25 | C26 | 120.8° | 120.7° |
| C25 | C24 | H22 | 119.9° | 119.9° |
| C24 | C25 | H23 | 119.6° | 119.6° |
| C25 | C26 | C27 | 119.9° | 119.9° |
| C26 | C25 | H23 | 119.6° | 119.7° |
| C25 | C26 | H24 | 120.0° | 120.1° |
| C26 | C27 | N1 | 120.8° | 121.1° |
| C26 | C27 | C22 | 120.0° | 119.4° |
| C27 | C26 | H24 | 120.1° | 120.0° |
| N1 | C27 | C22 | 119.2° | 119.5° |
| C16 | C21 | H20 | 119.7° | 120.0° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H12 | C13 | H11 | 109.4° | 109.4° |
| H15 | C15 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C27 | 179.4° | 180.0° |
| C1 | N1 | C2 | C3 | 173.6° | 165.6° |
| C1 | N1 | C27 | C26 | 5.9° | 13.8° |
| C1 | N1 | C27 | C22 | 173.9° | 166.1° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 6.4° | 14.4° |
| N1 | C2 | C3 | H4 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | N1 | C27 | C26 | 173.5° | 166.2° |
| C2 | N1 | C27 | C22 | 6.7° | 13.9° |
| C2 | N1 | C1 | H2 | 180.0° | 0.0° |
| C2 | N1 | C1 | H1 | 60.0° | 120.0° |
| C2 | N1 | C1 | H3 | 60.0° | 120.0° |
| N1 | C2 | C3 | H5 | 179.9° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 171.5° | 167.0° |
| C2 | C3 | C4 | C22 | 7.2° | 13.0° |
| C3 | C2 | N1 | C27 | 7.0° | 14.4° |
| C3 | C4 | C5 | C22 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 5.6° | 9.5° |
| C3 | C4 | C22 | C23 | 173.9° | 167.5° |
| C3 | C4 | C22 | C27 | 7.2° | 12.9° |
| C3 | C4 | C5 | H6 | 174.5° | 170.5° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | S1 | 24.0° | 7.4° |
| C5 | C4 | C22 | C23 | 7.3° | 12.6° |
| C4 | C5 | C6 | N2 | 153.7° | 172.6° |
| C5 | C4 | C22 | C27 | 171.6° | 167.1° |
| C5 | C4 | C3 | H5 | 8.4° | 12.8° |
| C5 | C6 | S1 | N2 | 177.9° | 180.0° |
| C5 | C6 | S1 | C7 | 170.3° | 179.8° |
| C5 | C6 | N2 | C12 | 167.8° | 180.0° |
| C5 | C6 | N2 | C13 | 10.7° | 0.0° |
| C6 | C5 | C4 | C22 | 173.2° | 170.5° |
| C6 | S1 | C7 | C8 | 173.4° | 179.9° |
| S1 | C6 | N2 | C12 | 14.3° | 0.0° |
| S1 | C6 | N2 | C13 | 167.2° | 180.0° |
| C6 | S1 | C7 | C12 | 6.3° | 0.3° |
| S1 | C6 | C5 | H6 | 156.1° | 172.6° |
| S1 | C7 | C8 | C12 | 179.7° | 179.5° |
| S1 | C7 | C8 | C9 | 179.9° | 179.6° |
| S1 | C7 | C12 | C11 | 179.7° | 179.9° |
| S1 | C7 | C12 | N2 | 0.4° | 0.4° |
| C7 | S1 | C6 | N2 | 11.8° | 0.2° |
| S1 | C7 | C8 | H7 | 0.1° | 0.4° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | C12 | C11 | 0.5° | 0.2° |
| C8 | C7 | C12 | N2 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 179.9° | 179.8° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C9 | C10 | C11 | H10 | 179.6° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.8° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | N2 | 179.8° | 180.0° |
| C10 | C11 | C12 | C7 | 0.6° | 0.2° |
| C11 | C10 | C9 | H8 | 179.9° | 180.0° |
| C11 | C12 | N2 | C7 | 179.3° | 179.7° |
| C11 | C12 | N2 | C13 | 7.4° | 0.0° |
| C11 | C12 | N2 | C6 | 171.1° | 180.0° |
| C12 | C11 | C10 | H9 | 179.6° | 180.0° |
| C12 | N2 | C13 | C6 | 178.4° | 180.0° |
| C12 | N2 | C13 | C14 | 96.9° | 90.0° |
| C12 | N2 | C13 | H12 | 23.5° | 30.0° |
| C12 | N2 | C13 | H11 | 142.6° | 150.0° |
| N2 | C12 | C11 | H10 | 0.2° | 0.1° |
| N2 | C13 | C14 | H12 | 120.4° | 120.0° |
| N2 | C13 | C14 | H11 | 120.5° | 120.0° |
| N2 | C13 | C14 | O1 | 7.2° | 0.0° |
| N2 | C13 | C14 | N3 | 170.2° | 180.0° |
| C13 | N2 | C12 | C7 | 171.9° | 179.7° |
| N2 | C13 | H12 | H11 | 118.7° | 120.0° |
| C13 | C14 | O1 | N3 | 177.2° | 180.0° |
| C13 | C14 | N3 | C15 | 21.0° | 180.0° |
| C14 | C13 | N2 | C6 | 81.4° | 90.0° |
| C14 | C13 | H12 | H11 | 118.7° | 120.0° |
| C13 | C14 | N3 | H13 | 159.0° | 0.0° |
| O1 | C14 | N3 | C15 | 156.3° | 0.1° |
| O1 | C14 | C13 | H12 | 113.2° | 120.0° |
| O1 | C14 | C13 | H11 | 127.7° | 120.1° |
| O1 | C14 | N3 | H13 | 23.7° | 180.0° |
| C14 | N3 | C15 | H13 | 180.0° | 179.9° |
| C14 | N3 | C15 | C16 | 123.6° | 180.0° |
| N3 | C14 | C13 | H12 | 69.4° | 60.0° |
| N3 | C14 | C13 | H11 | 49.7° | 60.0° |
| C14 | N3 | C15 | H15 | 115.9° | 60.0° |
| C14 | N3 | C15 | H14 | 3.2° | 60.0° |
| N3 | C15 | C16 | H15 | 120.5° | 120.0° |
| N3 | C15 | C16 | H14 | 120.5° | 120.0° |
| N3 | C15 | C16 | C17 | 139.5° | 90.0° |
| N3 | C15 | C16 | C21 | 40.8° | 89.7° |
| N3 | C15 | H15 | H14 | 118.5° | 120.1° |
| C15 | C16 | C17 | C21 | 179.7° | 179.7° |
| C15 | C16 | C17 | C18 | 179.9° | 179.7° |
| C15 | C16 | C21 | C20 | 179.9° | 179.8° |
| C15 | C16 | C17 | H16 | 0.1° | 0.3° |
| C16 | C15 | H15 | H14 | 118.5° | 120.0° |
| C15 | C16 | C21 | H20 | 0.1° | 0.3° |
| C16 | C15 | N3 | H13 | 56.4° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.1° |
| C17 | C16 | C15 | H15 | 100.0° | 150.0° |
| C17 | C16 | C15 | H14 | 19.0° | 30.0° |
| C16 | C17 | C18 | H17 | 179.7° | 180.0° |
| C17 | C16 | C21 | H20 | 179.8° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | C21 | 0.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C17 | H16 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 179.8° | 180.0° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 0.1° | 0.1° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 179.9° | 180.0° |
| C20 | C21 | C16 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | H18 | 179.9° | 179.9° |
| C4 | C22 | C23 | C27 | 178.9° | 179.6° |
| C4 | C22 | C23 | C24 | 179.7° | 179.7° |
| C4 | C22 | C27 | C26 | 179.4° | 179.8° |
| C4 | C22 | C27 | N1 | 0.4° | 0.1° |
| C22 | C4 | C5 | H6 | 6.8° | 9.5° |
| C22 | C4 | C3 | H5 | 172.8° | 167.3° |
| C4 | C22 | C23 | H21 | 0.3° | 0.2° |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C23 | C22 | C27 | C26 | 0.4° | 0.2° |
| C23 | C22 | C27 | N1 | 179.3° | 179.7° |
| C22 | C23 | C24 | H22 | 179.4° | 180.0° |
| C23 | C24 | C25 | H22 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C24 | C23 | C22 | C27 | 0.8° | 0.1° |
| C23 | C24 | C25 | H23 | 180.0° | 179.9° |
| C24 | C25 | C26 | H23 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C25 | C24 | C23 | H21 | 179.4° | 180.0° |
| C24 | C25 | C26 | H24 | 179.7° | 180.0° |
| C25 | C26 | C27 | H24 | 180.0° | 180.0° |
| C25 | C26 | C27 | N1 | 179.9° | 179.7° |
| C25 | C26 | C27 | C22 | 0.1° | 0.1° |
| C26 | C25 | C24 | H22 | 180.0° | 179.9° |
| C26 | C27 | N1 | C22 | 179.8° | 179.9° |
| C27 | C26 | C25 | H23 | 179.6° | 180.0° |
| C27 | N1 | C1 | H2 | 0.6° | 180.0° |
| C27 | N1 | C1 | H1 | 120.6° | 60.0° |
| C27 | N1 | C1 | H3 | 119.4° | 60.0° |
| C27 | N1 | C2 | H4 | 173.0° | 165.6° |
| N1 | C27 | C26 | H24 | 0.1° | 0.3° |
| C6 | N2 | C12 | C7 | 9.6° | 0.2° |
| N2 | C6 | C5 | H6 | 26.3° | 7.4° |
| C6 | N2 | C13 | H12 | 158.1° | 150.0° |
| C6 | N2 | C13 | H11 | 39.0° | 30.0° |
| C21 | C16 | C17 | H16 | 179.6° | 180.0° |
| C21 | C16 | C15 | H15 | 79.7° | 30.3° |
| C21 | C16 | C15 | H14 | 161.3° | 150.3° |
| C16 | C21 | C20 | H19 | 179.9° | 180.0° |
| C27 | C22 | C23 | H21 | 179.2° | 179.8° |
| C22 | C27 | C26 | H24 | 179.9° | 179.9° |
| C7 | C12 | C11 | H10 | 179.4° | 179.8° |
| C12 | C7 | C8 | H7 | 179.8° | 180.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.5° |
| H9 | C10 | C11 | H10 | 0.4° | 0.0° |
| H9 | C10 | C9 | H8 | 0.1° | 0.0° |
| H16 | C17 | C18 | H17 | 0.3° | 0.0° |
| H15 | C15 | N3 | H13 | 64.1° | 119.9° |
| H14 | C15 | N3 | H13 | 176.8° | 120.0° |
| H17 | C18 | C19 | H18 | 0.1° | 0.0° |
| H18 | C19 | C20 | H19 | 0.2° | 0.0° |
| H19 | C20 | C21 | H20 | 0.1° | 0.1° |
| H21 | C23 | C24 | H22 | 0.6° | 0.1° |
| H22 | C24 | C25 | H23 | 0.0° | 0.1° |
| H23 | C25 | C26 | H24 | 0.4° | 0.0° |
| H7 | C8 | C9 | H8 | 0.0° | 0.0° |
