A1AF5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | N6 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| N6 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| C6 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N5 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| N4 | C11 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N3 | sing | 1.46Å | 1.45Å | |
| C14 | N5 | sing | 1.47Å | 1.48Å | |
| C16 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 1.01Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C1 | C2 | 120.9° | 120.6° |
| C1 | C20 | C19 | 117.8° | 119.8° |
| C20 | C1 | H1 | 119.5° | 119.7° |
| C1 | C20 | H24 | 121.1° | 120.1° |
| C1 | C2 | C3 | 121.7° | 120.5° |
| C2 | C1 | H1 | 119.5° | 119.7° |
| C1 | C2 | H2 | 119.1° | 119.7° |
| C20 | C19 | N6 | 130.0° | 133.3° |
| C20 | C19 | C4 | 122.3° | 119.3° |
| C19 | C20 | H24 | 121.1° | 120.1° |
| C2 | C3 | C4 | 119.0° | 119.8° |
| C3 | C2 | H2 | 119.2° | 119.8° |
| C2 | C3 | H3 | 120.5° | 120.1° |
| N6 | C19 | C4 | 107.7° | 107.4° |
| C19 | N6 | C18 | 109.3° | 110.2° |
| C19 | N6 | H23 | 125.4° | 125.0° |
| C19 | C4 | C3 | 118.2° | 120.0° |
| C19 | C4 | C5 | 106.8° | 106.0° |
| N6 | C18 | C5 | 110.0° | 109.7° |
| N6 | C18 | H22 | 125.0° | 125.2° |
| C18 | N6 | H23 | 125.4° | 124.9° |
| C3 | C4 | C5 | 135.0° | 134.0° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C4 | C5 | C18 | 106.3° | 106.7° |
| C4 | C5 | C6 | 128.0° | 126.7° |
| C18 | C5 | C6 | 125.7° | 126.6° |
| C5 | C18 | H22 | 125.0° | 125.1° |
| C5 | C6 | C17 | 121.1° | 120.0° |
| C5 | C6 | C7 | 119.6° | 119.9° |
| C13 | C12 | N4 | 112.1° | 109.4° |
| C12 | C13 | N5 | 111.9° | 109.4° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.8° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.5° |
| C12 | C13 | H14 | 108.9° | 109.5° |
| C12 | N4 | C15 | 110.2° | 110.9° |
| C12 | N4 | C11 | 110.6° | 111.0° |
| N4 | C12 | H11 | 108.8° | 109.5° |
| N4 | C12 | H12 | 108.8° | 109.5° |
| C17 | C6 | C7 | 119.2° | 120.1° |
| C6 | C17 | C16 | 119.0° | 119.6° |
| C6 | C17 | H21 | 120.5° | 120.2° |
| C6 | C7 | C8 | 122.6° | 120.7° |
| C6 | C7 | H4 | 118.7° | 119.6° |
| C13 | N5 | C14 | 111.0° | 110.9° |
| N5 | C13 | H13 | 108.9° | 109.5° |
| N5 | C13 | H14 | 108.9° | 109.5° |
| C13 | N5 | H15 | 109.1° | 111.0° |
| C17 | C16 | N3 | 134.2° | 133.9° |
| C17 | C16 | C9 | 121.9° | 120.1° |
| C16 | C17 | H21 | 120.5° | 120.2° |
| C15 | N4 | C11 | 111.9° | 111.0° |
| N4 | C15 | C14 | 111.7° | 109.4° |
| N4 | C15 | H19 | 108.9° | 109.5° |
| N4 | C15 | H20 | 108.9° | 109.5° |
| N4 | C11 | C10 | 112.5° | 109.5° |
| N4 | C11 | H8 | 108.7° | 109.4° |
| N4 | C11 | H9 | 108.7° | 109.5° |
| C7 | C8 | C9 | 117.5° | 120.1° |
| C8 | C7 | H4 | 118.7° | 119.7° |
| C7 | C8 | H5 | 121.2° | 119.9° |
| C15 | C14 | N5 | 113.3° | 109.4° |
| C15 | C14 | H17 | 108.5° | 109.5° |
| C15 | C14 | H18 | 108.5° | 109.4° |
| C14 | C15 | H19 | 108.9° | 109.5° |
| C14 | C15 | H20 | 108.9° | 109.4° |
| C11 | C10 | N3 | 111.5° | 109.5° |
| C11 | C10 | H6 | 109.0° | 109.4° |
| C11 | C10 | H7 | 109.0° | 109.5° |
| C10 | C11 | H8 | 108.7° | 109.5° |
| C10 | C11 | H9 | 108.7° | 109.5° |
| C10 | N3 | C16 | 129.3° | 126.7° |
| C10 | N3 | N2 | 120.8° | 126.8° |
| N3 | C10 | H6 | 109.0° | 109.5° |
| N3 | C10 | H7 | 109.0° | 109.5° |
| C14 | N5 | H15 | 109.1° | 111.0° |
| N5 | C14 | H17 | 108.5° | 109.5° |
| N5 | C14 | H18 | 108.5° | 109.6° |
| N3 | C16 | C9 | 103.9° | 106.0° |
| C16 | N3 | N2 | 109.9° | 106.5° |
| C16 | C9 | C8 | 119.7° | 119.4° |
| C16 | C9 | N1 | 109.2° | 107.6° |
| N3 | N2 | N1 | 109.5° | 109.5° |
| C8 | C9 | N1 | 131.1° | 132.9° |
| C9 | C8 | H5 | 121.2° | 119.9° |
| C9 | N1 | N2 | 107.5° | 110.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C20 | C19 | H24 | 180.0° | 179.9° |
| C20 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C20 | C19 | N6 | 178.8° | 180.0° |
| C1 | C20 | C19 | C4 | 0.6° | 0.0° |
| C20 | C1 | C2 | H2 | 179.6° | 180.0° |
| C2 | C1 | C20 | C19 | 0.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C20 | H24 | 179.5° | 180.0° |
| C20 | C19 | N6 | C4 | 179.5° | 179.9° |
| C20 | C19 | N6 | C18 | 179.4° | 180.0° |
| C20 | C19 | C4 | C3 | 0.3° | 0.0° |
| C20 | C19 | C4 | C5 | 179.8° | 179.9° |
| C19 | C20 | C1 | H1 | 179.5° | 179.7° |
| C20 | C19 | N6 | H23 | 0.6° | 0.1° |
| C2 | C3 | C4 | C19 | 1.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C19 | N6 | C18 | H23 | 180.0° | 179.9° |
| N6 | C19 | C4 | C3 | 179.8° | 180.0° |
| N6 | C19 | C4 | C5 | 0.2° | 0.0° |
| C19 | N6 | C18 | C5 | 1.5° | 0.1° |
| C19 | N6 | C18 | H22 | 178.4° | 179.9° |
| N6 | C19 | C20 | H24 | 1.2° | 0.1° |
| C4 | C19 | N6 | C18 | 1.1° | 0.0° |
| C19 | C4 | C3 | C5 | 180.0° | 180.0° |
| C19 | C4 | C5 | C18 | 0.7° | 0.0° |
| C19 | C4 | C5 | C6 | 178.0° | 180.0° |
| C19 | C4 | C3 | H3 | 178.8° | 180.0° |
| C4 | C19 | N6 | H23 | 178.9° | 179.9° |
| C4 | C19 | C20 | H24 | 179.4° | 180.0° |
| N6 | C18 | C5 | C4 | 1.4° | 0.1° |
| N6 | C18 | C5 | H22 | 180.0° | 179.9° |
| N6 | C18 | C5 | C6 | 178.8° | 180.0° |
| C3 | C4 | C5 | C18 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.1° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C4 | C5 | C18 | C6 | 177.4° | 179.9° |
| C4 | C5 | C6 | C17 | 26.3° | 129.9° |
| C4 | C5 | C6 | C7 | 151.3° | 49.7° |
| C5 | C4 | C3 | H3 | 1.1° | 0.0° |
| C4 | C5 | C18 | H22 | 178.6° | 179.9° |
| C18 | C5 | C6 | C17 | 156.9° | 50.0° |
| C18 | C5 | C6 | C7 | 25.5° | 130.4° |
| C5 | C18 | N6 | H23 | 178.5° | 180.0° |
| C5 | C6 | C17 | C7 | 177.6° | 179.7° |
| C5 | C6 | C17 | C16 | 177.8° | 179.7° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C5 | C6 | C7 | H4 | 1.6° | 0.0° |
| C5 | C6 | C17 | H21 | 2.2° | 0.1° |
| C6 | C5 | C18 | H22 | 1.2° | 0.2° |
| C13 | C12 | N4 | H11 | 120.4° | 120.0° |
| C13 | C12 | N4 | H12 | 120.4° | 120.0° |
| C12 | C13 | N5 | H13 | 120.4° | 119.9° |
| C12 | C13 | N5 | H14 | 120.4° | 120.0° |
| C13 | C12 | N4 | C15 | 64.0° | 59.3° |
| C13 | C12 | N4 | C11 | 60.2° | 176.8° |
| C12 | C13 | N5 | C14 | 18.1° | 59.4° |
| C13 | C12 | H11 | H12 | 118.8° | 120.1° |
| C12 | C13 | H13 | H14 | 118.9° | 120.1° |
| C12 | C13 | N5 | H15 | 102.1° | 64.6° |
| N4 | C12 | C13 | N5 | 42.2° | 58.4° |
| C12 | N4 | C15 | C11 | 123.5° | 123.8° |
| C12 | N4 | C15 | C14 | 22.0° | 59.3° |
| C12 | N4 | C11 | C10 | 129.7° | 66.2° |
| C12 | N4 | C11 | H8 | 9.2° | 173.8° |
| C12 | N4 | C11 | H9 | 109.9° | 53.8° |
| N4 | C12 | H11 | H12 | 118.8° | 120.0° |
| N4 | C12 | C13 | H13 | 78.1° | 178.4° |
| N4 | C12 | C13 | H14 | 162.6° | 61.6° |
| C12 | N4 | C15 | H19 | 98.3° | 179.3° |
| C12 | N4 | C15 | H20 | 142.4° | 60.7° |
| C6 | C17 | C16 | H21 | 180.0° | 179.6° |
| C17 | C6 | C7 | C8 | 0.7° | 0.4° |
| C6 | C17 | C16 | N3 | 179.7° | 179.7° |
| C6 | C17 | C16 | C9 | 0.0° | 0.6° |
| C17 | C6 | C7 | H4 | 179.3° | 179.7° |
| C7 | C6 | C17 | C16 | 0.2° | 0.7° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H5 | 179.0° | 180.0° |
| C7 | C6 | C17 | H21 | 179.8° | 179.7° |
| C13 | N5 | C14 | C15 | 59.9° | 59.3° |
| C13 | N5 | C14 | H15 | 120.2° | 123.9° |
| N5 | C13 | C12 | H11 | 78.1° | 61.6° |
| N5 | C13 | C12 | H12 | 162.6° | 178.4° |
| N5 | C13 | H13 | H14 | 118.9° | 120.0° |
| C13 | N5 | C14 | H17 | 60.7° | 179.3° |
| C13 | N5 | C14 | H18 | 179.6° | 60.6° |
| C17 | C16 | N3 | C10 | 0.4° | 0.2° |
| C17 | C16 | N3 | C9 | 179.7° | 179.7° |
| C17 | C16 | N3 | N2 | 179.8° | 179.7° |
| C17 | C16 | C9 | C8 | 0.3° | 0.2° |
| C17 | C16 | C9 | N1 | 179.9° | 179.7° |
| N4 | C15 | C14 | H19 | 120.3° | 120.0° |
| N4 | C15 | C14 | H20 | 120.3° | 120.0° |
| C15 | N4 | C11 | C10 | 107.1° | 170.0° |
| N4 | C15 | C14 | N5 | 38.1° | 58.4° |
| C15 | N4 | C11 | H8 | 132.5° | 50.1° |
| C15 | N4 | C11 | H9 | 13.4° | 70.0° |
| C15 | N4 | C12 | H11 | 56.4° | 60.7° |
| C15 | N4 | C12 | H12 | 175.6° | 179.3° |
| N4 | C15 | C14 | H17 | 82.4° | 178.4° |
| N4 | C15 | C14 | H18 | 158.7° | 61.6° |
| N4 | C15 | H19 | H20 | 119.0° | 120.1° |
| C11 | N4 | C15 | C14 | 101.5° | 176.9° |
| N4 | C11 | C10 | H8 | 120.5° | 119.9° |
| N4 | C11 | C10 | H9 | 120.4° | 120.0° |
| N4 | C11 | C10 | N3 | 68.6° | 179.9° |
| N4 | C11 | C10 | H6 | 51.7° | 60.0° |
| N4 | C11 | C10 | H7 | 171.2° | 60.0° |
| N4 | C11 | H8 | H9 | 118.6° | 120.0° |
| C11 | N4 | C12 | H11 | 179.4° | 63.2° |
| C11 | N4 | C12 | H12 | 60.1° | 56.9° |
| C11 | N4 | C15 | H19 | 138.2° | 56.9° |
| C11 | N4 | C15 | H20 | 18.9° | 63.2° |
| C7 | C8 | C9 | C16 | 0.8° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 179.7° | 180.0° |
| C15 | C14 | N5 | H17 | 120.6° | 120.0° |
| C15 | C14 | N5 | H18 | 120.6° | 120.0° |
| C15 | C14 | N5 | H15 | 60.3° | 64.6° |
| C15 | C14 | H17 | H18 | 118.2° | 120.0° |
| C14 | C15 | H19 | H20 | 119.0° | 120.0° |
| C11 | C10 | N3 | H6 | 120.3° | 120.0° |
| C11 | C10 | N3 | H7 | 120.3° | 120.0° |
| C11 | C10 | N3 | C16 | 111.7° | 90.0° |
| C11 | C10 | N3 | N2 | 68.1° | 90.0° |
| C11 | C10 | H6 | H7 | 119.1° | 120.0° |
| C10 | C11 | H8 | H9 | 118.6° | 120.0° |
| C10 | N3 | C16 | N2 | 179.8° | 179.9° |
| C10 | N3 | C16 | C9 | 179.9° | 180.0° |
| C10 | N3 | N2 | N1 | 179.7° | 179.9° |
| N3 | C10 | H6 | H7 | 119.1° | 120.0° |
| N3 | C10 | C11 | H8 | 171.0° | 60.0° |
| N3 | C10 | C11 | H9 | 51.9° | 60.0° |
| C14 | N5 | C13 | H13 | 138.5° | 179.3° |
| C14 | N5 | C13 | H14 | 102.3° | 60.6° |
| N5 | C14 | H17 | H18 | 118.3° | 120.1° |
| N5 | C14 | C15 | H19 | 158.5° | 178.4° |
| N5 | C14 | C15 | H20 | 82.2° | 61.6° |
| N3 | C16 | C9 | C8 | 179.9° | 180.0° |
| N3 | C16 | C9 | N1 | 0.3° | 0.0° |
| C16 | N3 | N2 | N1 | 0.1° | 0.0° |
| C16 | N3 | C10 | H6 | 8.6° | 30.0° |
| C16 | N3 | C10 | H7 | 128.0° | 150.1° |
| N3 | C16 | C17 | H21 | 0.3° | 0.1° |
| C9 | C16 | N3 | N2 | 0.1° | 0.0° |
| C16 | C9 | C8 | N1 | 179.5° | 180.0° |
| C16 | C9 | N1 | N2 | 0.4° | 0.0° |
| C16 | C9 | C8 | H5 | 179.2° | 180.0° |
| C9 | C16 | C17 | H21 | 180.0° | 179.8° |
| N3 | N2 | N1 | C9 | 0.3° | 0.0° |
| N2 | N3 | C10 | H6 | 171.6° | 150.0° |
| N2 | N3 | C10 | H7 | 52.2° | 30.0° |
| C8 | C9 | N1 | N2 | 179.9° | 180.0° |
| C9 | C8 | C7 | H4 | 179.0° | 179.9° |
| N1 | C9 | C8 | H5 | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H1 | C1 | C20 | H24 | 0.5° | 0.3° |
| H2 | C2 | C3 | H3 | 1.2° | 0.0° |
| H4 | C7 | C8 | H5 | 1.0° | 0.0° |
| H6 | C10 | C11 | H8 | 68.7° | 179.9° |
| H6 | C10 | C11 | H9 | 172.2° | 60.0° |
| H7 | C10 | C11 | H8 | 50.7° | 60.0° |
| H7 | C10 | C11 | H9 | 68.4° | 180.0° |
| H11 | C12 | C13 | H13 | 161.5° | 58.4° |
| H11 | C12 | C13 | H14 | 42.2° | 178.5° |
| H12 | C12 | C13 | H13 | 42.2° | 61.7° |
| H12 | C12 | C13 | H14 | 77.0° | 58.4° |
| H13 | C13 | N5 | H15 | 18.3° | 55.4° |
| H14 | C13 | N5 | H15 | 137.5° | 175.4° |
| H15 | N5 | C14 | H17 | 179.1° | 55.4° |
| H15 | N5 | C14 | H18 | 60.2° | 175.5° |
| H17 | C14 | C15 | H19 | 37.9° | 61.6° |
| H17 | C14 | C15 | H20 | 157.2° | 58.4° |
| H18 | C14 | C15 | H19 | 81.0° | 58.4° |
| H18 | C14 | C15 | H20 | 38.4° | 178.4° |
| H22 | C18 | N6 | H23 | 1.6° | 0.2° |
