AE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.49Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.43Å | Aromatic |
| C7 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | N1 | sing | 1.47Å | 1.48Å | |
| C11 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C13 | sing | 1.35Å | 1.43Å | |
| C13 | C14 | sing | 1.46Å | 1.36Å | |
| C13 | O2 | doub | 1.22Å | 1.22Å | |
| C14 | C15 | doub | 1.35Å | 1.34Å | |
| C23 | C22 | doub | 1.36Å | 1.53Å | |
| C23 | C19 | sing | 1.46Å | 1.51Å | |
| C22 | C21 | sing | 1.41Å | 1.52Å | |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | O3 | doub | 1.22Å | 1.22Å | |
| C21 | N3 | sing | 1.34Å | 1.33Å | |
| C18 | N3 | sing | 1.37Å | 1.35Å | |
| C18 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | N2 | sing | 1.31Å | 1.34Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.1° | 120.4° |
| C1 | C6 | C5 | 118.7° | 119.7° |
| C1 | C6 | H18 | 120.7° | 120.1° |
| C6 | C1 | H19 | 120.0° | 119.8° |
| C1 | C2 | C3 | 120.7° | 120.7° |
| C1 | C2 | H14 | 119.7° | 119.6° |
| C2 | C1 | H19 | 120.0° | 119.8° |
| C6 | C5 | C8 | 133.5° | 134.4° |
| C6 | C5 | C4 | 121.6° | 120.2° |
| C5 | C6 | H18 | 120.7° | 120.1° |
| C9 | C8 | C5 | 118.2° | 126.9° |
| C9 | C8 | C7 | 132.3° | 126.9° |
| C8 | C9 | H15 | 109.5° | 109.5° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C8 | C9 | H17 | 109.5° | 109.5° |
| C2 | C3 | C4 | 119.2° | 119.8° |
| C2 | C3 | H13 | 120.4° | 120.1° |
| C3 | C2 | H14 | 119.7° | 119.7° |
| C8 | C5 | C4 | 104.9° | 105.4° |
| C5 | C8 | C7 | 109.5° | 106.2° |
| C5 | C4 | C3 | 119.8° | 119.2° |
| C5 | C4 | O1 | 112.7° | 107.3° |
| C8 | C7 | O1 | 106.4° | 110.2° |
| C8 | C7 | C10 | 131.9° | 124.9° |
| C3 | C4 | O1 | 127.5° | 133.5° |
| C4 | C3 | H13 | 120.4° | 120.1° |
| C4 | O1 | C7 | 106.6° | 110.8° |
| O1 | C7 | C10 | 121.8° | 124.9° |
| C7 | C10 | C12 | 115.1° | 114.2° |
| C7 | C10 | C11 | 119.4° | 114.4° |
| C7 | C10 | H12 | 111.2° | 113.4° |
| C12 | C10 | C11 | 87.5° | 83.4° |
| C10 | C12 | N1 | 90.5° | 88.1° |
| C10 | C12 | H10 | 114.0° | 113.4° |
| C10 | C12 | H11 | 114.0° | 113.5° |
| C12 | C10 | H12 | 110.7° | 114.2° |
| C10 | C11 | N1 | 90.5° | 88.0° |
| C10 | C11 | H8 | 114.0° | 113.5° |
| C10 | C11 | H9 | 114.0° | 113.5° |
| C11 | C10 | H12 | 110.8° | 114.0° |
| C12 | N1 | C11 | 90.5° | 87.9° |
| C12 | N1 | C13 | 117.6° | 136.0° |
| N1 | C12 | H10 | 114.0° | 113.5° |
| N1 | C12 | H11 | 113.9° | 113.5° |
| C11 | N1 | C13 | 113.8° | 136.1° |
| N1 | C11 | H8 | 114.0° | 113.5° |
| N1 | C11 | H9 | 114.0° | 113.5° |
| N1 | C13 | C14 | 124.1° | 120.0° |
| N1 | C13 | O2 | 116.4° | 120.0° |
| C14 | C13 | O2 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H7 | 119.9° | 120.0° |
| C14 | C15 | C16 | 126.5° | 120.0° |
| C14 | C15 | H6 | 116.8° | 120.0° |
| C15 | C14 | H7 | 119.8° | 120.0° |
| C22 | C23 | C19 | 115.3° | 118.5° |
| C23 | C22 | C21 | 115.7° | 120.0° |
| C23 | C22 | H3 | 122.1° | 120.0° |
| C22 | C23 | H4 | 122.4° | 120.7° |
| C23 | C19 | C20 | 119.8° | 121.2° |
| C23 | C19 | C18 | 120.3° | 119.2° |
| C19 | C23 | H4 | 122.3° | 120.8° |
| C22 | C21 | O3 | 118.9° | 119.1° |
| C22 | C21 | N3 | 120.9° | 121.8° |
| C21 | C22 | H3 | 122.2° | 119.9° |
| C19 | C20 | C16 | 119.5° | 117.9° |
| C20 | C19 | C18 | 119.9° | 119.5° |
| C19 | C20 | H5 | 120.3° | 121.1° |
| C20 | C16 | C15 | 125.6° | 120.5° |
| C20 | C16 | C17 | 117.7° | 119.1° |
| C16 | C20 | H5 | 120.2° | 121.0° |
| C19 | C18 | N3 | 122.7° | 119.3° |
| C19 | C18 | N2 | 119.5° | 120.2° |
| C15 | C16 | C17 | 116.7° | 120.4° |
| C16 | C15 | H6 | 116.8° | 120.0° |
| C16 | C17 | N2 | 121.7° | 121.3° |
| C16 | C17 | H2 | 119.2° | 119.3° |
| O3 | C21 | N3 | 120.2° | 119.1° |
| C21 | N3 | C18 | 124.1° | 121.2° |
| C21 | N3 | H1 | 117.9° | 119.4° |
| N3 | C18 | N2 | 117.8° | 120.5° |
| C18 | N3 | H1 | 117.9° | 119.4° |
| C18 | N2 | C17 | 121.8° | 122.0° |
| N2 | C17 | H2 | 119.2° | 119.3° |
| H8 | C11 | H9 | 109.5° | 112.7° |
| H10 | C12 | H11 | 109.5° | 112.8° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H15 | C9 | H17 | 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) |
| C6 | C1 | C2 | H19 | 180.0° | 179.9° |
| C1 | C6 | C5 | H18 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C8 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C6 | C1 | C2 | H14 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H13 | 179.9° | 179.9° |
| C2 | C1 | C6 | H18 | 180.0° | 179.6° |
| C6 | C5 | C8 | C9 | 0.3° | 0.4° |
| C6 | C5 | C8 | C4 | 179.9° | 179.7° |
| C6 | C5 | C8 | C7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | O1 | 179.9° | 179.9° |
| C5 | C6 | C1 | H19 | 180.0° | 180.0° |
| C9 | C8 | C5 | C7 | 179.7° | 179.6° |
| C9 | C8 | C5 | C4 | 179.6° | 180.0° |
| C9 | C8 | C7 | O1 | 179.5° | 180.0° |
| C9 | C8 | C7 | C10 | 0.5° | 0.3° |
| C8 | C9 | H15 | H16 | 120.0° | 120.1° |
| C8 | C9 | H15 | H17 | 120.0° | 120.0° |
| C8 | C9 | H16 | H17 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H13 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H19 | 179.8° | 180.0° |
| C8 | C5 | C4 | C3 | 179.9° | 179.7° |
| C8 | C5 | C4 | O1 | 0.1° | 0.2° |
| C5 | C8 | C7 | O1 | 0.2° | 0.4° |
| C5 | C8 | C7 | C10 | 179.2° | 179.9° |
| C5 | C8 | C9 | H15 | 90.1° | 89.6° |
| C5 | C8 | C9 | H16 | 149.9° | 30.4° |
| C5 | C8 | C9 | H17 | 29.9° | 150.5° |
| C8 | C5 | C6 | H18 | 0.0° | 0.0° |
| C4 | C5 | C8 | C7 | 0.1° | 0.4° |
| C5 | C4 | C3 | O1 | 180.0° | 179.9° |
| C5 | C4 | O1 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | H13 | 179.9° | 180.0° |
| C4 | C5 | C6 | H18 | 179.9° | 179.6° |
| C8 | C7 | O1 | C4 | 0.2° | 0.3° |
| C8 | C7 | O1 | C10 | 179.1° | 179.7° |
| C8 | C7 | C10 | C12 | 119.4° | 120.3° |
| C8 | C7 | C10 | C11 | 138.6° | 145.9° |
| C8 | C7 | C10 | H12 | 7.6° | 12.8° |
| C7 | C8 | C9 | H15 | 90.2° | 90.0° |
| C7 | C8 | C9 | H16 | 29.7° | 150.0° |
| C7 | C8 | C9 | H17 | 149.7° | 30.0° |
| C3 | C4 | O1 | C7 | 179.8° | 179.9° |
| C4 | C3 | C2 | H14 | 179.9° | 180.0° |
| C4 | O1 | C7 | C10 | 179.3° | 180.0° |
| O1 | C4 | C3 | H13 | 0.0° | 0.1° |
| O1 | C7 | C10 | C12 | 59.5° | 60.0° |
| O1 | C7 | C10 | C11 | 42.5° | 33.7° |
| O1 | C7 | C10 | H12 | 173.5° | 166.8° |
| C7 | C10 | C12 | C11 | 121.5° | 113.8° |
| C7 | C10 | C12 | H12 | 127.2° | 132.8° |
| C7 | C10 | C11 | H12 | 131.2° | 132.8° |
| C7 | C10 | C12 | N1 | 128.4° | 139.7° |
| C7 | C10 | C11 | N1 | 124.5° | 139.5° |
| C7 | C10 | C11 | H8 | 118.9° | 24.7° |
| C7 | C10 | C11 | H9 | 7.8° | 105.7° |
| C7 | C10 | C12 | H10 | 11.8° | 105.5° |
| C7 | C10 | C12 | H11 | 114.9° | 24.8° |
| C12 | C10 | C11 | H12 | 111.3° | 113.6° |
| C10 | C12 | N1 | H10 | 116.7° | 114.7° |
| C10 | C12 | N1 | H11 | 116.7° | 114.9° |
| C12 | C10 | C11 | N1 | 6.9° | 25.9° |
| C10 | C12 | N1 | C13 | 124.5° | 152.9° |
| C12 | C10 | C11 | H8 | 123.6° | 88.9° |
| C12 | C10 | C11 | H9 | 109.8° | 140.7° |
| C10 | C12 | H10 | H11 | 129.0° | 130.7° |
| C10 | C11 | N1 | H8 | 116.7° | 114.8° |
| C10 | C11 | N1 | H9 | 116.7° | 114.8° |
| C10 | C11 | N1 | C13 | 127.8° | 152.9° |
| C10 | C11 | H8 | H9 | 129.0° | 130.8° |
| C11 | C10 | C12 | H10 | 109.7° | 140.7° |
| C11 | C10 | C12 | H11 | 123.6° | 89.0° |
| C12 | N1 | C11 | C13 | 120.7° | 179.8° |
| C12 | N1 | C13 | C14 | 44.2° | 0.3° |
| C12 | N1 | C13 | O2 | 137.9° | 179.7° |
| C12 | N1 | C11 | H8 | 123.8° | 87.8° |
| C12 | N1 | C11 | H9 | 109.6° | 141.7° |
| N1 | C12 | H10 | H11 | 128.9° | 130.8° |
| N1 | C12 | C10 | H12 | 104.4° | 87.5° |
| C11 | N1 | C13 | C14 | 148.2° | 180.0° |
| C11 | N1 | C13 | O2 | 33.9° | 0.1° |
| N1 | C11 | H8 | H9 | 129.0° | 130.8° |
| C11 | N1 | C12 | H10 | 109.6° | 141.7° |
| C11 | N1 | C12 | H11 | 123.8° | 87.9° |
| N1 | C11 | C10 | H12 | 104.4° | 87.7° |
| N1 | C13 | C14 | O2 | 177.9° | 179.9° |
| N1 | C13 | C14 | C15 | 179.2° | 180.0° |
| N1 | C13 | C14 | H7 | 0.8° | 0.1° |
| C13 | N1 | C11 | H8 | 115.5° | 92.3° |
| C13 | N1 | C11 | H9 | 11.2° | 38.1° |
| C13 | N1 | C12 | H10 | 7.8° | 38.2° |
| C13 | N1 | C12 | H11 | 118.9° | 92.3° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C13 | C14 | C15 | H6 | 0.5° | 0.1° |
| O2 | C13 | C14 | C15 | 1.4° | 0.1° |
| O2 | C13 | C14 | H7 | 178.7° | 180.0° |
| C14 | C15 | C16 | C20 | 1.0° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.4° | 0.2° |
| C22 | C23 | C19 | H4 | 180.0° | 180.0° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C22 | C23 | C19 | C20 | 171.7° | 180.0° |
| C22 | C23 | C19 | C18 | 9.4° | 0.3° |
| C23 | C22 | C21 | O3 | 174.4° | 179.9° |
| C23 | C22 | C21 | N3 | 6.2° | 0.3° |
| C19 | C23 | C22 | C21 | 11.1° | 0.0° |
| C23 | C19 | C20 | C18 | 178.9° | 179.7° |
| C23 | C19 | C20 | C16 | 179.3° | 179.8° |
| C23 | C19 | C18 | N3 | 1.9° | 0.3° |
| C23 | C19 | C18 | N2 | 179.3° | 179.8° |
| C19 | C23 | C22 | H3 | 168.9° | 180.0° |
| C23 | C19 | C20 | H5 | 0.7° | 0.0° |
| C22 | C21 | O3 | N3 | 179.4° | 179.7° |
| C22 | C21 | N3 | C18 | 1.8° | 0.3° |
| C22 | C21 | N3 | H1 | 178.2° | 179.8° |
| C21 | C22 | C23 | H4 | 168.9° | 180.0° |
| C19 | C20 | C16 | H5 | 180.0° | 179.8° |
| C19 | C20 | C16 | C15 | 180.0° | 179.9° |
| C19 | C20 | C16 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | N3 | 179.2° | 180.0° |
| C20 | C19 | C18 | N2 | 0.4° | 0.1° |
| C20 | C19 | C23 | H4 | 8.3° | 0.0° |
| C16 | C20 | C19 | C18 | 0.4° | 0.1° |
| C20 | C16 | C15 | C17 | 179.6° | 179.8° |
| C20 | C16 | C17 | N2 | 0.4° | 0.1° |
| C20 | C16 | C17 | H2 | 179.6° | 179.9° |
| C20 | C16 | C15 | H6 | 179.0° | 0.0° |
| C19 | C18 | N3 | C21 | 4.3° | 0.0° |
| C19 | C18 | N3 | N2 | 178.9° | 179.9° |
| C19 | C18 | N2 | C17 | 0.3° | 0.1° |
| C19 | C18 | N3 | H1 | 175.7° | 180.0° |
| C18 | C19 | C23 | H4 | 170.6° | 179.7° |
| C18 | C19 | C20 | H5 | 179.6° | 179.7° |
| C15 | C16 | C17 | N2 | 180.0° | 179.9° |
| C15 | C16 | C17 | H2 | 0.0° | 0.1° |
| C15 | C16 | C20 | H5 | 0.0° | 0.2° |
| C16 | C15 | C14 | H7 | 0.4° | 0.1° |
| C16 | C17 | N2 | C18 | 0.3° | 0.1° |
| C16 | C17 | N2 | H2 | 180.0° | 180.0° |
| C17 | C16 | C20 | H5 | 179.6° | 179.7° |
| C17 | C16 | C15 | H6 | 0.6° | 179.8° |
| O3 | C21 | N3 | C18 | 177.6° | 179.9° |
| O3 | C21 | N3 | H1 | 2.4° | 0.1° |
| O3 | C21 | C22 | H3 | 5.6° | 0.0° |
| C21 | N3 | C18 | H1 | 180.0° | 180.0° |
| C21 | N3 | C18 | N2 | 174.6° | 179.9° |
| N3 | C21 | C22 | H3 | 173.8° | 179.7° |
| N3 | C18 | N2 | C17 | 179.2° | 180.0° |
| N2 | C18 | N3 | H1 | 5.4° | 0.1° |
| C18 | N2 | C17 | H2 | 179.7° | 180.0° |
| H3 | C22 | C23 | H4 | 11.1° | 0.0° |
| H6 | C15 | C14 | H7 | 179.5° | 180.0° |
| H8 | C11 | C10 | H12 | 12.3° | 157.5° |
| H9 | C11 | C10 | H12 | 139.0° | 27.1° |
| H10 | C12 | C10 | H12 | 139.0° | 27.3° |
| H11 | C12 | C10 | H12 | 12.3° | 157.6° |
| H13 | C3 | C2 | H14 | 0.1° | 0.1° |
| H14 | C2 | C1 | H19 | 0.1° | 0.0° |
| H15 | C9 | H16 | H17 | 120.0° | 119.9° |
| H18 | C6 | C1 | H19 | 0.0° | 0.3° |
