A1E7E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.39Å | |
| C16 | C14 | sing | 1.53Å | 1.39Å | |
| C15 | C14 | sing | 1.53Å | 1.39Å | |
| C20 | C19 | trip | 1.17Å | 1.54Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.55Å | |
| C18 | N3 | sing | 1.46Å | 1.47Å | |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.45Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.47Å | |
| O1 | C7 | doub | 1.22Å | 1.19Å | |
| N1 | C7 | sing | 1.35Å | 1.46Å | |
| C7 | C6 | sing | 1.48Å | 1.54Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.05Å | 1.06Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C14 | 60.0° | 60.0° |
| C16 | C15 | C14 | 60.0° | 60.0° |
| C16 | C15 | H5 | 120.0° | 117.5° |
| C16 | C15 | H6 | 120.0° | 117.5° |
| C15 | C16 | H13 | 120.0° | 117.5° |
| C15 | C16 | H14 | 120.0° | 117.5° |
| C16 | C14 | C15 | 60.0° | 60.0° |
| C16 | C14 | C13 | 150.0° | 117.5° |
| C16 | C14 | H12 | 90.3° | 117.5° |
| C14 | C16 | H13 | 120.0° | 117.5° |
| C14 | C16 | H14 | 120.0° | 117.5° |
| C15 | C14 | C13 | 150.0° | 117.5° |
| C14 | C15 | H5 | 120.0° | 117.5° |
| C14 | C15 | H6 | 120.0° | 117.5° |
| C15 | C14 | H12 | 90.3° | 117.5° |
| C20 | C19 | C18 | 112.3° | 180.0° |
| C19 | C20 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | 116.9° | 120.1° |
| C14 | C13 | C17 | 122.9° | 120.0° |
| C13 | C14 | H12 | 90.2° | 115.5° |
| C13 | C12 | C11 | 120.9° | 120.9° |
| C12 | C13 | C17 | 120.1° | 119.8° |
| C13 | C12 | H11 | 119.5° | 119.6° |
| C12 | C11 | C10 | 119.3° | 120.6° |
| C12 | C11 | H10 | 120.4° | 119.7° |
| C11 | C12 | H11 | 119.6° | 119.6° |
| C13 | C17 | N3 | 135.1° | 133.8° |
| C13 | C17 | C9 | 118.4° | 119.4° |
| C19 | C18 | N3 | 109.8° | 109.5° |
| C19 | C18 | H15 | 109.4° | 109.5° |
| C19 | C18 | H16 | 109.4° | 109.5° |
| C18 | N3 | C17 | 126.9° | 125.4° |
| C18 | N3 | N2 | 122.6° | 125.5° |
| N3 | C18 | H15 | 109.4° | 109.5° |
| N3 | C18 | H16 | 109.4° | 109.5° |
| C11 | C10 | C9 | 120.2° | 119.7° |
| C11 | C10 | H4 | 119.9° | 120.2° |
| C10 | C11 | H10 | 120.4° | 119.7° |
| N3 | C17 | C9 | 106.5° | 106.8° |
| C17 | N3 | N2 | 110.5° | 109.2° |
| C17 | C9 | C10 | 121.1° | 119.7° |
| C17 | C9 | C8 | 105.1° | 106.3° |
| N3 | N2 | C8 | 110.1° | 110.1° |
| C10 | C9 | C8 | 133.8° | 134.0° |
| C9 | C10 | H4 | 119.9° | 120.1° |
| C9 | C8 | N2 | 107.7° | 107.6° |
| C9 | C8 | N1 | 124.8° | 126.2° |
| N2 | C8 | N1 | 127.4° | 126.2° |
| C8 | N1 | C7 | 120.4° | 120.0° |
| C8 | N1 | H1 | 119.8° | 120.0° |
| O1 | C7 | N1 | 120.3° | 120.0° |
| O1 | C7 | C6 | 120.5° | 120.0° |
| N1 | C7 | C6 | 119.3° | 120.0° |
| C7 | N1 | H1 | 119.8° | 120.0° |
| C7 | C6 | C5 | 119.1° | 120.1° |
| C7 | C6 | C3 | 120.7° | 120.1° |
| C5 | C6 | C3 | 120.2° | 119.8° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | H3 | 119.9° | 120.0° |
| C6 | C3 | C2 | 119.7° | 119.8° |
| C6 | C3 | H20 | 120.2° | 120.1° |
| C5 | C4 | C1 | 119.7° | 120.1° |
| C5 | C4 | H2 | 120.1° | 119.9° |
| C4 | C5 | H3 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.2° | 120.2° |
| C3 | C2 | H19 | 119.9° | 119.9° |
| C2 | C3 | H20 | 120.2° | 120.1° |
| C4 | C1 | C2 | 120.1° | 120.3° |
| C4 | C1 | F1 | 119.8° | 119.8° |
| C1 | C4 | H2 | 120.2° | 120.0° |
| C2 | C1 | F1 | 120.0° | 119.9° |
| C1 | C2 | H19 | 119.9° | 119.9° |
| H5 | C15 | H6 | 109.5° | 115.6° |
| H13 | C16 | H14 | 109.5° | 115.6° |
| H15 | C18 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C14 | H13 | 109.5° | 107.5° |
| C15 | C16 | C14 | H14 | 109.5° | 107.5° |
| C16 | C15 | C14 | H5 | 109.5° | 107.5° |
| C16 | C15 | C14 | H6 | 109.5° | 107.5° |
| C15 | C16 | C14 | C13 | 178.9° | 107.5° |
| C16 | C15 | H5 | H6 | 144.8° | 145.7° |
| C15 | C16 | C14 | H12 | 90.2° | 107.5° |
| C15 | C16 | H13 | H14 | 144.8° | 145.7° |
| C16 | C14 | C13 | H12 | 91.0° | 145.7° |
| C16 | C14 | C13 | C12 | 59.8° | 1.8° |
| C16 | C14 | C13 | C17 | 120.4° | 178.2° |
| C14 | C16 | H13 | H14 | 144.7° | 145.7° |
| C15 | C14 | C13 | H12 | 91.0° | 145.7° |
| C15 | C14 | C13 | C12 | 118.2° | 66.9° |
| C15 | C14 | C13 | C17 | 61.6° | 113.1° |
| C14 | C15 | H5 | H6 | 144.7° | 145.7° |
| C20 | C19 | C18 | N3 | 114.1° | 25.8° |
| C20 | C19 | C18 | H15 | 5.9° | 94.2° |
| C20 | C19 | C18 | H16 | 125.8° | 145.8° |
| C14 | C13 | C12 | C17 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 179.8° | 179.9° |
| C14 | C13 | C17 | N3 | 0.4° | 0.0° |
| C14 | C13 | C17 | C9 | 179.9° | 180.0° |
| C13 | C14 | C15 | H5 | 69.4° | 145.0° |
| C13 | C14 | C15 | H6 | 71.6° | 0.0° |
| C14 | C13 | C12 | H11 | 0.2° | 0.1° |
| C13 | C14 | C16 | H13 | 71.7° | 145.0° |
| C13 | C14 | C16 | H14 | 69.4° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C17 | N3 | 179.8° | 180.0° |
| C12 | C13 | C17 | C9 | 0.1° | 0.0° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H12 | 150.8° | 147.5° |
| C11 | C12 | C13 | C17 | 0.0° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H4 | 179.9° | 179.9° |
| C13 | C17 | N3 | C18 | 0.2° | 0.2° |
| C13 | C17 | N3 | C9 | 179.7° | 180.0° |
| C13 | C17 | N3 | N2 | 179.9° | 180.0° |
| C13 | C17 | C9 | C10 | 0.2° | 0.1° |
| C13 | C17 | C9 | C8 | 179.9° | 180.0° |
| C17 | C13 | C12 | H11 | 180.0° | 179.9° |
| C17 | C13 | C14 | H12 | 29.4° | 32.6° |
| C19 | C18 | N3 | H15 | 120.1° | 120.0° |
| C19 | C18 | N3 | H16 | 120.1° | 120.0° |
| C19 | C18 | N3 | C17 | 101.5° | 83.7° |
| C19 | C18 | N3 | N2 | 78.6° | 96.6° |
| C18 | C19 | C20 | H7 | 110.6° | 167.0° |
| C19 | C18 | H15 | H16 | 119.8° | 120.0° |
| C18 | N3 | C17 | N2 | 179.8° | 179.8° |
| C18 | N3 | C17 | C9 | 180.0° | 179.7° |
| C18 | N3 | N2 | C8 | 180.0° | 179.8° |
| N3 | C18 | H15 | H16 | 119.8° | 119.9° |
| C11 | C10 | C9 | C17 | 0.1° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.9° | 179.9° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| N3 | C17 | C9 | C10 | 180.0° | 180.0° |
| N3 | C17 | C9 | C8 | 0.1° | 0.0° |
| C17 | N3 | N2 | C8 | 0.2° | 0.0° |
| C17 | N3 | C18 | H15 | 18.5° | 36.3° |
| C17 | N3 | C18 | H16 | 138.4° | 156.3° |
| C9 | C17 | N3 | N2 | 0.2° | 0.0° |
| C17 | C9 | C10 | C8 | 179.8° | 179.9° |
| C17 | C9 | C8 | N2 | 0.1° | 0.1° |
| C17 | C9 | C8 | N1 | 179.8° | 180.0° |
| C17 | C9 | C10 | H4 | 179.9° | 180.0° |
| N3 | N2 | C8 | C9 | 0.1° | 0.0° |
| N3 | N2 | C8 | N1 | 180.0° | 180.0° |
| N2 | N3 | C18 | H15 | 161.3° | 143.4° |
| N2 | N3 | C18 | H16 | 41.4° | 23.5° |
| C10 | C9 | C8 | N2 | 179.9° | 179.9° |
| C10 | C9 | C8 | N1 | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C8 | N2 | N1 | 179.9° | 180.0° |
| C9 | C8 | N1 | C7 | 106.5° | 179.9° |
| C9 | C8 | N1 | H1 | 73.5° | 0.3° |
| C8 | C9 | C10 | H4 | 0.1° | 0.1° |
| N2 | C8 | N1 | C7 | 73.6° | 0.0° |
| N2 | C8 | N1 | H1 | 106.4° | 179.8° |
| C8 | N1 | C7 | O1 | 0.3° | 0.2° |
| C8 | N1 | C7 | H1 | 180.0° | 179.8° |
| C8 | N1 | C7 | C6 | 179.3° | 179.7° |
| O1 | C7 | N1 | C6 | 179.6° | 180.0° |
| O1 | C7 | C6 | C5 | 122.9° | 0.0° |
| O1 | C7 | C6 | C3 | 57.0° | 179.9° |
| O1 | C7 | N1 | H1 | 179.7° | 180.0° |
| N1 | C7 | C6 | C5 | 56.7° | 180.0° |
| N1 | C7 | C6 | C3 | 123.4° | 0.0° |
| C7 | C6 | C5 | C3 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 180.0° | 179.9° |
| C7 | C6 | C3 | C2 | 179.9° | 179.8° |
| C6 | C7 | N1 | H1 | 0.7° | 0.1° |
| C7 | C6 | C5 | H3 | 0.0° | 0.0° |
| C7 | C6 | C3 | H20 | 0.1° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C3 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | C1 | 0.0° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.8° |
| C5 | C6 | C3 | H20 | 179.8° | 179.9° |
| C3 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C3 | C2 | H20 | 180.0° | 179.7° |
| C6 | C3 | C2 | C1 | 0.3° | 0.5° |
| C3 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C3 | C2 | H19 | 179.7° | 180.0° |
| C5 | C4 | C1 | H2 | 180.0° | 179.8° |
| C5 | C4 | C1 | C2 | 0.1° | 0.2° |
| C5 | C4 | C1 | F1 | 180.0° | 179.8° |
| C3 | C2 | C1 | C4 | 0.3° | 0.5° |
| C3 | C2 | C1 | H19 | 180.0° | 179.5° |
| C3 | C2 | C1 | F1 | 179.8° | 179.5° |
| C4 | C1 | C2 | F1 | 179.9° | 179.9° |
| C1 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C1 | C2 | H19 | 179.7° | 180.0° |
| C2 | C1 | C4 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | H20 | 179.7° | 179.8° |
| F1 | C1 | C4 | H2 | 0.0° | 0.1° |
| F1 | C1 | C2 | H19 | 0.2° | 0.0° |
| H2 | C4 | C5 | H3 | 0.0° | 0.2° |
| H4 | C10 | C11 | H10 | 0.1° | 0.0° |
| H5 | C15 | C14 | H12 | 160.4° | 0.0° |
| H5 | C15 | C16 | H13 | 141.1° | 0.0° |
| H5 | C15 | C16 | H14 | 0.0° | 145.0° |
| H6 | C15 | C14 | H12 | 19.3° | 145.0° |
| H6 | C15 | C16 | H13 | 0.0° | 145.0° |
| H6 | C15 | C16 | H14 | 141.1° | 0.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.1° |
| H12 | C14 | C16 | H13 | 19.3° | 0.0° |
| H12 | C14 | C16 | H14 | 160.4° | 145.0° |
| H19 | C2 | C3 | H20 | 0.3° | 0.3° |
