A1AE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C20 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N6 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| C13 | N5 | sing | 1.47Å | 1.47Å | |
| C6 | C17 | doub | 1.39Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N4 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| N5 | C14 | sing | 1.47Å | 1.46Å | |
| C10 | N3 | sing | 1.46Å | 1.46Å | |
| C16 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 1.01Å | 1.00Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C20 | 117.2° | 119.7° |
| F1 | C1 | C2 | 118.1° | 119.7° |
| C20 | C1 | C2 | 124.7° | 120.6° |
| C1 | C20 | C19 | 116.5° | 119.7° |
| C1 | C20 | H23 | 121.8° | 120.1° |
| C1 | C2 | C3 | 118.9° | 120.4° |
| C1 | C2 | H14 | 120.6° | 119.8° |
| C20 | C19 | N6 | 129.9° | 133.2° |
| C20 | C19 | C4 | 121.8° | 119.3° |
| C19 | C20 | H23 | 121.8° | 120.2° |
| C2 | C3 | C4 | 119.1° | 119.8° |
| C2 | C3 | H13 | 120.4° | 120.0° |
| C3 | C2 | H14 | 120.6° | 119.8° |
| N6 | C19 | C4 | 108.4° | 107.4° |
| C19 | N6 | C18 | 108.6° | 110.1° |
| C19 | N6 | H22 | 125.7° | 124.9° |
| C19 | C4 | C3 | 119.0° | 120.0° |
| C19 | C4 | C5 | 106.6° | 106.0° |
| N6 | C18 | C5 | 110.6° | 109.8° |
| N6 | C18 | H21 | 124.7° | 125.1° |
| C18 | N6 | H22 | 125.7° | 125.0° |
| C3 | C4 | C5 | 134.4° | 133.9° |
| C4 | C3 | H13 | 120.4° | 120.1° |
| C4 | C5 | C18 | 105.9° | 106.7° |
| C4 | C5 | C6 | 128.2° | 126.7° |
| C18 | C5 | C6 | 125.7° | 126.7° |
| C5 | C18 | H21 | 124.7° | 125.1° |
| C5 | C6 | C17 | 122.4° | 119.9° |
| C5 | C6 | C7 | 118.6° | 119.9° |
| C13 | C12 | N4 | 111.2° | 109.3° |
| C12 | C13 | N5 | 113.0° | 109.4° |
| C13 | C12 | H1 | 109.0° | 109.5° |
| C13 | C12 | H2 | 109.1° | 109.5° |
| C12 | C13 | H7 | 108.6° | 109.5° |
| C12 | C13 | H8 | 108.6° | 109.5° |
| C12 | N4 | C11 | 110.0° | 111.0° |
| C12 | N4 | C15 | 108.4° | 110.9° |
| N4 | C12 | H1 | 109.0° | 109.5° |
| N4 | C12 | H2 | 109.0° | 109.5° |
| C13 | N5 | C14 | 110.6° | 110.8° |
| N5 | C13 | H7 | 108.6° | 109.5° |
| N5 | C13 | H8 | 108.6° | 109.5° |
| C13 | N5 | H16 | 109.2° | 111.0° |
| C17 | C6 | C7 | 118.7° | 120.1° |
| C6 | C17 | C16 | 119.5° | 119.6° |
| C6 | C17 | H20 | 120.3° | 120.2° |
| C6 | C7 | C8 | 122.8° | 120.6° |
| C6 | C7 | H11 | 118.6° | 119.6° |
| C17 | C16 | N3 | 134.3° | 133.8° |
| C17 | C16 | C9 | 121.8° | 120.1° |
| C16 | C17 | H20 | 120.2° | 120.2° |
| N4 | C11 | C10 | 114.3° | 109.5° |
| C11 | N4 | C15 | 113.3° | 111.0° |
| N4 | C11 | H3 | 108.3° | 109.5° |
| N4 | C11 | H4 | 108.3° | 109.4° |
| C11 | C10 | N3 | 112.7° | 109.5° |
| C10 | C11 | H3 | 108.3° | 109.5° |
| C10 | C11 | H4 | 108.2° | 109.5° |
| C11 | C10 | H5 | 108.6° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.4° |
| N4 | C15 | C14 | 110.8° | 109.4° |
| N4 | C15 | H18 | 109.1° | 109.5° |
| N4 | C15 | H19 | 109.1° | 109.5° |
| C7 | C8 | C9 | 118.1° | 120.1° |
| C8 | C7 | H11 | 118.6° | 119.7° |
| C7 | C8 | H15 | 120.9° | 119.9° |
| N5 | C14 | C15 | 109.5° | 109.3° |
| N5 | C14 | H9 | 109.5° | 109.5° |
| N5 | C14 | H10 | 109.5° | 109.5° |
| C14 | N5 | H16 | 109.2° | 111.0° |
| C10 | N3 | C16 | 129.2° | 126.8° |
| C10 | N3 | N2 | 121.1° | 126.7° |
| N3 | C10 | H5 | 108.7° | 109.5° |
| N3 | C10 | H6 | 108.7° | 109.4° |
| N3 | C16 | C9 | 103.9° | 106.1° |
| C16 | N3 | N2 | 109.7° | 106.4° |
| C16 | C9 | C8 | 119.0° | 119.4° |
| C16 | C9 | N1 | 109.6° | 107.7° |
| N3 | N2 | N1 | 109.5° | 109.5° |
| C15 | C14 | H9 | 109.4° | 109.5° |
| C15 | C14 | H10 | 109.5° | 109.6° |
| C14 | C15 | H18 | 109.2° | 109.5° |
| C14 | C15 | H19 | 109.1° | 109.5° |
| C8 | C9 | N1 | 131.5° | 132.9° |
| C9 | C8 | H15 | 120.9° | 119.9° |
| C9 | N1 | N2 | 107.3° | 110.3° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C20 | C2 | 178.8° | 179.8° |
| F1 | C1 | C20 | C19 | 178.9° | 179.8° |
| F1 | C1 | C2 | C3 | 178.8° | 179.7° |
| F1 | C1 | C2 | H14 | 1.1° | 0.2° |
| F1 | C1 | C20 | H23 | 1.1° | 0.3° |
| C1 | C20 | C19 | H23 | 180.0° | 180.0° |
| C20 | C1 | C2 | C3 | 2.4° | 0.0° |
| C1 | C20 | C19 | N6 | 179.6° | 179.9° |
| C1 | C20 | C19 | C4 | 1.4° | 0.0° |
| C20 | C1 | C2 | H14 | 177.6° | 179.9° |
| C2 | C1 | C20 | C19 | 2.3° | 0.0° |
| C1 | C2 | C3 | H14 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | H13 | 178.6° | 179.9° |
| C2 | C1 | C20 | H23 | 177.6° | 180.0° |
| C20 | C19 | N6 | C4 | 179.2° | 179.9° |
| C20 | C19 | N6 | C18 | 180.0° | 179.9° |
| C20 | C19 | C4 | C3 | 0.6° | 0.0° |
| C20 | C19 | C4 | C5 | 178.9° | 180.0° |
| C20 | C19 | N6 | H22 | 0.0° | 0.1° |
| C2 | C3 | C4 | C19 | 0.5° | 0.0° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.7° | 180.0° |
| C19 | N6 | C18 | H22 | 180.0° | 179.9° |
| N6 | C19 | C4 | C3 | 179.8° | 179.9° |
| N6 | C19 | C4 | C5 | 0.4° | 0.1° |
| C19 | N6 | C18 | C5 | 1.8° | 0.0° |
| C19 | N6 | C18 | H21 | 178.2° | 179.9° |
| N6 | C19 | C20 | H23 | 0.5° | 0.1° |
| C4 | C19 | N6 | C18 | 0.8° | 0.1° |
| C19 | C4 | C3 | C5 | 179.2° | 180.0° |
| C19 | C4 | C5 | C18 | 1.4° | 0.0° |
| C19 | C4 | C5 | C6 | 175.9° | 180.0° |
| C19 | C4 | C3 | H13 | 179.4° | 180.0° |
| C4 | C19 | N6 | H22 | 179.2° | 180.0° |
| C4 | C19 | C20 | H23 | 178.6° | 180.0° |
| N6 | C18 | C5 | C4 | 2.0° | 0.0° |
| N6 | C18 | C5 | H21 | 180.0° | 180.0° |
| N6 | C18 | C5 | C6 | 176.6° | 180.0° |
| C3 | C4 | C5 | C18 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 4.8° | 0.0° |
| C4 | C3 | C2 | H14 | 178.6° | 179.9° |
| C4 | C5 | C18 | C6 | 174.6° | 180.0° |
| C4 | C5 | C6 | C17 | 20.3° | 130.0° |
| C4 | C5 | C6 | C7 | 153.1° | 50.8° |
| C5 | C4 | C3 | H13 | 1.4° | 0.0° |
| C4 | C5 | C18 | H21 | 178.0° | 180.0° |
| C18 | C5 | C6 | C17 | 166.3° | 50.1° |
| C18 | C5 | C6 | C7 | 20.3° | 129.2° |
| C5 | C18 | N6 | H22 | 178.2° | 180.0° |
| C5 | C6 | C17 | C7 | 173.3° | 179.2° |
| C5 | C6 | C17 | C16 | 177.2° | 180.0° |
| C5 | C6 | C7 | C8 | 177.3° | 179.6° |
| C5 | C6 | C7 | H11 | 2.7° | 0.5° |
| C5 | C6 | C17 | H20 | 2.8° | 0.8° |
| C6 | C5 | C18 | H21 | 3.3° | 0.1° |
| C13 | C12 | N4 | H1 | 120.3° | 119.9° |
| C13 | C12 | N4 | H2 | 120.3° | 120.0° |
| C12 | C13 | N5 | H7 | 120.5° | 119.9° |
| C12 | C13 | N5 | H8 | 120.5° | 120.0° |
| C13 | C12 | N4 | C11 | 179.1° | 176.8° |
| C13 | C12 | N4 | C15 | 56.5° | 59.3° |
| C12 | C13 | N5 | C14 | 53.3° | 59.4° |
| C13 | C12 | H1 | H2 | 119.2° | 120.0° |
| C12 | C13 | H7 | H8 | 118.4° | 120.1° |
| C12 | C13 | N5 | H16 | 66.9° | 64.5° |
| N4 | C12 | C13 | N5 | 53.8° | 58.4° |
| C12 | N4 | C11 | C15 | 121.5° | 123.8° |
| C12 | N4 | C11 | C10 | 158.6° | 170.0° |
| C12 | N4 | C15 | C14 | 61.1° | 59.3° |
| N4 | C12 | H1 | H2 | 119.2° | 120.1° |
| C12 | N4 | C11 | H3 | 37.9° | 69.9° |
| C12 | N4 | C11 | H4 | 80.7° | 50.0° |
| N4 | C12 | C13 | H7 | 174.3° | 178.4° |
| N4 | C12 | C13 | H8 | 66.7° | 61.6° |
| C12 | N4 | C15 | H18 | 178.7° | 60.7° |
| C12 | N4 | C15 | H19 | 59.1° | 179.3° |
| C13 | N5 | C14 | H16 | 120.1° | 123.9° |
| C13 | N5 | C14 | C15 | 56.1° | 59.4° |
| N5 | C13 | C12 | H1 | 174.1° | 178.4° |
| N5 | C13 | C12 | H2 | 66.4° | 61.5° |
| N5 | C13 | H7 | H8 | 118.4° | 120.1° |
| C13 | N5 | C14 | H9 | 176.0° | 179.3° |
| C13 | N5 | C14 | H10 | 64.0° | 60.7° |
| C6 | C17 | C16 | H20 | 180.0° | 179.2° |
| C17 | C6 | C7 | C8 | 3.7° | 1.2° |
| C6 | C17 | C16 | N3 | 177.7° | 180.0° |
| C6 | C17 | C16 | C9 | 2.1° | 0.1° |
| C17 | C6 | C7 | H11 | 176.3° | 179.7° |
| C7 | C6 | C17 | C16 | 3.8° | 0.7° |
| C6 | C7 | C8 | H11 | 180.0° | 179.1° |
| C6 | C7 | C8 | C9 | 1.5° | 0.9° |
| C6 | C7 | C8 | H15 | 178.5° | 179.0° |
| C7 | C6 | C17 | H20 | 176.2° | 180.0° |
| C17 | C16 | N3 | C10 | 0.3° | 0.1° |
| C17 | C16 | N3 | C9 | 179.8° | 179.9° |
| C17 | C16 | N3 | N2 | 179.9° | 179.6° |
| C17 | C16 | C9 | C8 | 0.1° | 0.1° |
| C17 | C16 | C9 | N1 | 179.7° | 179.6° |
| N4 | C11 | C10 | H3 | 120.7° | 120.0° |
| N4 | C11 | C10 | H4 | 120.7° | 120.0° |
| N4 | C11 | C10 | N3 | 5.5° | 180.0° |
| C11 | N4 | C15 | C14 | 176.6° | 176.8° |
| C11 | N4 | C12 | H1 | 58.9° | 56.9° |
| C11 | N4 | C12 | H2 | 60.6° | 63.2° |
| N4 | C11 | H3 | H4 | 117.8° | 119.9° |
| N4 | C11 | C10 | H5 | 125.9° | 60.0° |
| N4 | C11 | C10 | H6 | 115.0° | 60.0° |
| C11 | N4 | C15 | H18 | 56.4° | 63.2° |
| C11 | N4 | C15 | H19 | 63.3° | 56.8° |
| C10 | C11 | N4 | C15 | 79.9° | 66.2° |
| C11 | C10 | N3 | H5 | 120.4° | 120.1° |
| C11 | C10 | N3 | H6 | 120.5° | 119.9° |
| C11 | C10 | N3 | C16 | 82.4° | 89.7° |
| C11 | C10 | N3 | N2 | 97.4° | 90.0° |
| C10 | C11 | H3 | H4 | 117.8° | 120.0° |
| C11 | C10 | H5 | H6 | 118.5° | 120.0° |
| N4 | C15 | C14 | N5 | 61.5° | 58.4° |
| N4 | C15 | C14 | H18 | 120.2° | 120.0° |
| N4 | C15 | C14 | H19 | 120.2° | 120.0° |
| C15 | N4 | C12 | H1 | 176.7° | 179.3° |
| C15 | N4 | C12 | H2 | 63.8° | 60.6° |
| C15 | N4 | C11 | H3 | 159.4° | 53.9° |
| C15 | N4 | C11 | H4 | 40.8° | 173.8° |
| N4 | C15 | C14 | H9 | 178.5° | 178.4° |
| N4 | C15 | C14 | H10 | 58.5° | 61.6° |
| N4 | C15 | H18 | H19 | 119.4° | 120.1° |
| C7 | C8 | C9 | C16 | 0.3° | 0.3° |
| C7 | C8 | C9 | H15 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 179.4° | 180.0° |
| N5 | C14 | C15 | H9 | 120.0° | 119.9° |
| N5 | C14 | C15 | H10 | 120.0° | 120.0° |
| C14 | N5 | C13 | H7 | 173.8° | 179.3° |
| C14 | N5 | C13 | H8 | 67.2° | 60.6° |
| N5 | C14 | H9 | H10 | 120.0° | 120.1° |
| N5 | C14 | C15 | H18 | 178.3° | 61.5° |
| N5 | C14 | C15 | H19 | 58.7° | 178.4° |
| C10 | N3 | C16 | N2 | 179.9° | 179.7° |
| C10 | N3 | C16 | C9 | 179.5° | 179.8° |
| C10 | N3 | N2 | N1 | 179.2° | 180.0° |
| N3 | C10 | C11 | H3 | 115.3° | 60.0° |
| N3 | C10 | C11 | H4 | 126.2° | 60.0° |
| N3 | C10 | H5 | H6 | 118.6° | 120.0° |
| N3 | C16 | C9 | C8 | 179.9° | 179.8° |
| N3 | C16 | C9 | N1 | 0.1° | 0.4° |
| C16 | N3 | N2 | N1 | 0.7° | 0.3° |
| C16 | N3 | C10 | H5 | 38.0° | 150.3° |
| C16 | N3 | C10 | H6 | 157.1° | 30.3° |
| N3 | C16 | C17 | H20 | 2.3° | 0.7° |
| C9 | C16 | N3 | N2 | 0.4° | 0.4° |
| C16 | C9 | C8 | N1 | 179.8° | 179.7° |
| C16 | C9 | N1 | N2 | 0.5° | 0.3° |
| C16 | C9 | C8 | H15 | 179.6° | 179.7° |
| C9 | C16 | C17 | H20 | 177.9° | 179.3° |
| N3 | N2 | N1 | C9 | 0.7° | 0.0° |
| N2 | N3 | C10 | H5 | 142.2° | 30.0° |
| N2 | N3 | C10 | H6 | 23.1° | 150.0° |
| C15 | C14 | H9 | H10 | 120.0° | 120.1° |
| C15 | C14 | N5 | H16 | 64.1° | 64.5° |
| C14 | C15 | H18 | H19 | 119.4° | 120.0° |
| C8 | C9 | N1 | N2 | 179.7° | 180.0° |
| C9 | C8 | C7 | H11 | 178.4° | 180.0° |
| N1 | C9 | C8 | H15 | 0.6° | 0.0° |
| H1 | C12 | C13 | H7 | 65.4° | 61.7° |
| H1 | C12 | C13 | H8 | 53.6° | 58.4° |
| H2 | C12 | C13 | H7 | 54.1° | 58.4° |
| H2 | C12 | C13 | H8 | 173.0° | 178.4° |
| H3 | C11 | C10 | H5 | 5.2° | 60.1° |
| H3 | C11 | C10 | H6 | 124.2° | 179.9° |
| H4 | C11 | C10 | H5 | 113.4° | 180.0° |
| H4 | C11 | C10 | H6 | 5.7° | 60.0° |
| H7 | C13 | N5 | H16 | 53.6° | 55.4° |
| H8 | C13 | N5 | H16 | 172.6° | 175.5° |
| H9 | C14 | N5 | H16 | 55.9° | 55.4° |
| H9 | C14 | C15 | H18 | 58.3° | 58.4° |
| H9 | C14 | C15 | H19 | 61.4° | 61.7° |
| H10 | C14 | N5 | H16 | 175.9° | 175.4° |
| H10 | C14 | C15 | H18 | 61.7° | 178.4° |
| H10 | C14 | C15 | H19 | 178.7° | 58.4° |
| H11 | C7 | C8 | H15 | 1.5° | 0.1° |
| H13 | C3 | C2 | H14 | 1.4° | 0.0° |
| H21 | C18 | N6 | H22 | 1.8° | 0.0° |
