A1AD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | N3 | sing | 1.46Å | 1.45Å | |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| N4 | C16 | sing | 1.47Å | 1.47Å | |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| C17 | C13 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N3 | C9 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.46Å | |
| C5 | C18 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| N5 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C1 | doub | 1.38Å | 1.37Å | 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 | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H14 | sing | 1.01Å | 1.00Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 113.2° | 109.3° |
| C14 | C15 | N4 | 111.0° | 109.5° |
| C15 | C14 | H11 | 108.5° | 109.5° |
| C15 | C14 | H10 | 108.5° | 109.6° |
| C14 | C15 | H12 | 109.1° | 109.5° |
| C14 | C15 | H13 | 109.1° | 109.5° |
| C14 | C13 | C12 | 111.5° | 109.6° |
| C14 | C13 | C17 | 110.3° | 109.2° |
| C14 | C13 | H9 | 107.9° | 109.6° |
| C13 | C14 | H11 | 108.5° | 109.5° |
| C13 | C14 | H10 | 108.5° | 109.5° |
| C13 | C12 | N3 | 109.4° | 109.5° |
| C12 | C13 | C17 | 111.4° | 109.5° |
| C13 | C12 | H8 | 109.5° | 109.5° |
| C13 | C12 | H7 | 109.5° | 109.5° |
| C12 | C13 | H9 | 107.8° | 109.5° |
| C12 | N3 | N2 | 121.6° | 125.9° |
| C12 | N3 | C9 | 128.8° | 125.8° |
| N3 | C12 | H8 | 109.5° | 109.5° |
| N3 | C12 | H7 | 109.5° | 109.5° |
| C15 | N4 | C16 | 111.8° | 111.2° |
| N4 | C15 | H12 | 109.1° | 109.5° |
| N4 | C15 | H13 | 109.1° | 109.5° |
| C15 | N4 | H14 | 108.9° | 111.0° |
| N4 | C16 | C17 | 109.6° | 109.6° |
| C16 | N4 | H14 | 108.9° | 111.0° |
| N4 | C16 | H15 | 109.4° | 109.5° |
| N4 | C16 | H16 | 109.4° | 109.5° |
| N3 | N2 | N1 | 109.4° | 111.9° |
| N2 | N3 | C9 | 109.5° | 108.3° |
| N2 | N1 | C10 | 108.0° | 109.1° |
| C13 | C17 | C16 | 111.6° | 109.3° |
| C17 | C13 | H9 | 107.8° | 109.5° |
| C13 | C17 | H18 | 108.9° | 109.5° |
| C13 | C17 | H17 | 108.9° | 109.5° |
| C17 | C16 | H15 | 109.5° | 109.4° |
| C17 | C16 | H16 | 109.4° | 109.4° |
| C16 | C17 | H18 | 108.9° | 109.4° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| N3 | C9 | C10 | 104.7° | 105.2° |
| N3 | C9 | C8 | 132.5° | 134.8° |
| N1 | C10 | C9 | 108.3° | 105.5° |
| N1 | C10 | C11 | 131.7° | 134.8° |
| C10 | C9 | C8 | 122.8° | 120.0° |
| C9 | C10 | C11 | 120.0° | 119.6° |
| C9 | C8 | C7 | 116.7° | 120.1° |
| C9 | C8 | H5 | 121.6° | 119.9° |
| C10 | C11 | C6 | 118.4° | 119.5° |
| C10 | C11 | H6 | 120.8° | 120.2° |
| C8 | C7 | C6 | 121.3° | 120.6° |
| C8 | C7 | H4 | 119.3° | 119.8° |
| C7 | C8 | H5 | 121.7° | 119.9° |
| C11 | C6 | C7 | 120.8° | 120.3° |
| C11 | C6 | C5 | 118.6° | 119.9° |
| C6 | C11 | H6 | 120.8° | 120.3° |
| C7 | C6 | C5 | 120.6° | 119.8° |
| C6 | C7 | H4 | 119.4° | 119.7° |
| C6 | C5 | C18 | 125.4° | 126.6° |
| C6 | C5 | C4 | 127.8° | 126.6° |
| C18 | C5 | C4 | 106.8° | 106.7° |
| C5 | C18 | N5 | 109.1° | 109.7° |
| C5 | C18 | H19 | 125.4° | 125.1° |
| C5 | C4 | C3 | 134.9° | 134.0° |
| C5 | C4 | C19 | 106.7° | 106.0° |
| C18 | N5 | C19 | 110.0° | 110.1° |
| N5 | C18 | H19 | 125.4° | 125.1° |
| C18 | N5 | H20 | 125.0° | 124.9° |
| C3 | C4 | C19 | 118.4° | 120.0° |
| C4 | C3 | C2 | 118.9° | 119.8° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C4 | C19 | N5 | 107.3° | 107.4° |
| C4 | C19 | C20 | 122.6° | 119.3° |
| C3 | C2 | C1 | 121.6° | 120.4° |
| C3 | C2 | H2 | 119.2° | 119.8° |
| C2 | C3 | H3 | 120.5° | 120.1° |
| N5 | C19 | C20 | 130.0° | 133.3° |
| C19 | N5 | H20 | 125.0° | 124.9° |
| C19 | C20 | C1 | 117.5° | 119.8° |
| C19 | C20 | H21 | 121.2° | 120.1° |
| C2 | C1 | C20 | 121.0° | 120.7° |
| C2 | C1 | H1 | 119.5° | 119.7° |
| C1 | C2 | H2 | 119.2° | 119.8° |
| C20 | C1 | H1 | 119.5° | 119.7° |
| C1 | C20 | H21 | 121.3° | 120.1° |
| H8 | C12 | H7 | 109.5° | 109.4° |
| H11 | C14 | H10 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H18 | C17 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H11 | 120.5° | 119.9° |
| C15 | C14 | C13 | H10 | 120.6° | 120.0° |
| C15 | C14 | C13 | C12 | 172.7° | 177.6° |
| C14 | C15 | N4 | H12 | 120.2° | 120.1° |
| C14 | C15 | N4 | H13 | 120.2° | 120.0° |
| C14 | C15 | N4 | C16 | 57.9° | 61.8° |
| C15 | C14 | C13 | C17 | 48.4° | 57.6° |
| C15 | C14 | C13 | H9 | 69.1° | 62.3° |
| C15 | C14 | H11 | H10 | 118.3° | 120.2° |
| C14 | C15 | H12 | H13 | 119.3° | 120.0° |
| C14 | C15 | N4 | H14 | 178.3° | 174.2° |
| C14 | C13 | C12 | C17 | 123.7° | 119.7° |
| C14 | C13 | C12 | H9 | 118.2° | 120.2° |
| C14 | C13 | C12 | N3 | 175.0° | 175.2° |
| C13 | C14 | C15 | N4 | 51.4° | 59.2° |
| C14 | C13 | C17 | H9 | 117.5° | 120.0° |
| C14 | C13 | C17 | C16 | 52.0° | 57.5° |
| C14 | C13 | C12 | H8 | 65.0° | 55.1° |
| C14 | C13 | C12 | H7 | 55.0° | 64.8° |
| C13 | C14 | H11 | H10 | 118.3° | 120.0° |
| C13 | C14 | C15 | H12 | 68.8° | 60.9° |
| C13 | C14 | C15 | H13 | 171.7° | 179.2° |
| C14 | C13 | C17 | H18 | 68.3° | 62.3° |
| C14 | C13 | C17 | H17 | 172.4° | 177.5° |
| C13 | C12 | N3 | H8 | 120.0° | 120.0° |
| C13 | C12 | N3 | H7 | 120.0° | 120.0° |
| C13 | C12 | N3 | N2 | 99.9° | 90.1° |
| C12 | C13 | C17 | H9 | 118.1° | 120.1° |
| C12 | C13 | C17 | C16 | 176.4° | 177.5° |
| C13 | C12 | N3 | C9 | 78.3° | 90.6° |
| C13 | C12 | H8 | H7 | 120.0° | 119.9° |
| C12 | C13 | C14 | H11 | 52.2° | 62.5° |
| C12 | C13 | C14 | H10 | 66.7° | 57.6° |
| C12 | C13 | C17 | H18 | 56.1° | 57.7° |
| C12 | C13 | C17 | H17 | 63.3° | 62.5° |
| C12 | N3 | N2 | C9 | 178.5° | 179.5° |
| C12 | N3 | N2 | N1 | 177.2° | 180.0° |
| N3 | C12 | C13 | C17 | 61.4° | 65.1° |
| C12 | N3 | C9 | C10 | 178.1° | 179.9° |
| C12 | N3 | C9 | C8 | 3.0° | 0.4° |
| N3 | C12 | H8 | H7 | 120.1° | 120.0° |
| N3 | C12 | C13 | H9 | 56.8° | 55.0° |
| C15 | N4 | C16 | H14 | 120.4° | 124.1° |
| C15 | N4 | C16 | C17 | 61.7° | 61.7° |
| N4 | C15 | C14 | H11 | 69.1° | 179.1° |
| N4 | C15 | C14 | H10 | 172.0° | 60.7° |
| N4 | C15 | H12 | H13 | 119.3° | 119.9° |
| C15 | N4 | C16 | H15 | 58.3° | 58.3° |
| C15 | N4 | C16 | H16 | 178.2° | 178.3° |
| N4 | C16 | C17 | C13 | 58.7° | 59.1° |
| N4 | C16 | C17 | H15 | 120.0° | 120.1° |
| N4 | C16 | C17 | H16 | 120.0° | 120.1° |
| C16 | N4 | C15 | H12 | 62.3° | 58.3° |
| C16 | N4 | C15 | H13 | 178.2° | 178.2° |
| N4 | C16 | H15 | H16 | 119.9° | 120.0° |
| N4 | C16 | C17 | H18 | 61.6° | 60.8° |
| N4 | C16 | C17 | H17 | 179.1° | 179.1° |
| N3 | N2 | N1 | C10 | 1.7° | 0.3° |
| N2 | N3 | C9 | C10 | 0.3° | 0.5° |
| N2 | N3 | C9 | C8 | 178.7° | 179.9° |
| N2 | N3 | C12 | H8 | 20.1° | 149.9° |
| N2 | N3 | C12 | H7 | 140.1° | 30.0° |
| N1 | N2 | N3 | C9 | 1.3° | 0.5° |
| N2 | N1 | C10 | C9 | 1.5° | 0.0° |
| N2 | N1 | C10 | C11 | 178.4° | 179.7° |
| C13 | C17 | C16 | H18 | 120.3° | 119.9° |
| C13 | C17 | C16 | H17 | 120.3° | 120.0° |
| C17 | C13 | C12 | H8 | 58.6° | 174.8° |
| C17 | C13 | C12 | H7 | 178.7° | 54.9° |
| C17 | C13 | C14 | H11 | 72.1° | 177.6° |
| C17 | C13 | C14 | H10 | 169.0° | 62.4° |
| C13 | C17 | C16 | H15 | 61.3° | 61.0° |
| C13 | C17 | C16 | H16 | 178.7° | 179.1° |
| C13 | C17 | H18 | H17 | 119.0° | 120.2° |
| C16 | C17 | C13 | H9 | 65.5° | 62.4° |
| C17 | C16 | N4 | H14 | 177.9° | 174.2° |
| C17 | C16 | H15 | H16 | 119.9° | 119.9° |
| C16 | C17 | H18 | H17 | 119.0° | 120.1° |
| N3 | C9 | C10 | N1 | 0.7° | 0.3° |
| N3 | C9 | C10 | C8 | 179.1° | 179.7° |
| N3 | C9 | C10 | C11 | 179.2° | 180.0° |
| N3 | C9 | C8 | C7 | 178.2° | 179.6° |
| N3 | C9 | C8 | H5 | 1.8° | 0.3° |
| C9 | N3 | C12 | H8 | 161.8° | 29.5° |
| C9 | N3 | C12 | H7 | 41.7° | 149.4° |
| N1 | C10 | C9 | C11 | 180.0° | 179.7° |
| N1 | C10 | C9 | C8 | 179.8° | 180.0° |
| N1 | C10 | C11 | C6 | 179.1° | 179.8° |
| N1 | C10 | C11 | H6 | 0.9° | 0.3° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C10 | C11 | C6 | 0.9° | 0.5° |
| C10 | C9 | C8 | H5 | 179.4° | 179.9° |
| C9 | C10 | C11 | H6 | 179.2° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.6° | 0.1° |
| C9 | C8 | C7 | H4 | 179.4° | 180.0° |
| C10 | C11 | C6 | H6 | 180.0° | 179.5° |
| C10 | C11 | C6 | C7 | 0.9° | 0.5° |
| C10 | C11 | C6 | C5 | 178.5° | 179.8° |
| C8 | C7 | C6 | C11 | 0.1° | 0.2° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.2° | 180.0° |
| C11 | C6 | C7 | C5 | 179.3° | 179.8° |
| C11 | C6 | C5 | C18 | 118.2° | 50.2° |
| C11 | C6 | C5 | C4 | 61.3° | 129.7° |
| C11 | C6 | C7 | H4 | 179.9° | 179.7° |
| C7 | C6 | C5 | C18 | 61.1° | 130.0° |
| C7 | C6 | C5 | C4 | 119.3° | 50.1° |
| C6 | C7 | C8 | H5 | 179.4° | 179.9° |
| C7 | C6 | C11 | H6 | 179.2° | 180.0° |
| C6 | C5 | C18 | C4 | 179.6° | 179.9° |
| C6 | C5 | C18 | N5 | 179.1° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | C19 | 178.9° | 179.9° |
| C5 | C6 | C7 | H4 | 0.8° | 0.0° |
| C5 | C6 | C11 | H6 | 1.5° | 0.2° |
| C6 | C5 | C18 | H19 | 0.8° | 0.0° |
| C5 | C18 | N5 | H19 | 180.0° | 179.9° |
| C18 | C5 | C4 | C3 | 180.0° | 179.9° |
| C18 | C5 | C4 | C19 | 0.7° | 0.0° |
| C5 | C18 | N5 | C19 | 0.0° | 0.0° |
| C5 | C18 | N5 | H20 | 180.0° | 180.0° |
| C4 | C5 | C18 | N5 | 0.5° | 0.0° |
| C5 | C4 | C3 | C19 | 179.2° | 179.9° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | C19 | N5 | 0.7° | 0.1° |
| C5 | C4 | C19 | C20 | 179.7° | 179.8° |
| C5 | C4 | C3 | H3 | 0.3° | 0.1° |
| C4 | C5 | C18 | H19 | 179.5° | 180.0° |
| C18 | N5 | C19 | C4 | 0.4° | 0.1° |
| C18 | N5 | C19 | H20 | 180.0° | 180.0° |
| C18 | N5 | C19 | C20 | 179.3° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C19 | N5 | 179.9° | 180.0° |
| C3 | C4 | C19 | C20 | 0.9° | 0.3° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C19 | C4 | C3 | C2 | 1.1° | 0.1° |
| C4 | C19 | N5 | C20 | 178.9° | 179.7° |
| C4 | C19 | C20 | C1 | 0.0° | 0.5° |
| C19 | C4 | C3 | H3 | 178.9° | 180.0° |
| C4 | C19 | N5 | H20 | 179.5° | 180.0° |
| C4 | C19 | C20 | H21 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C20 | 0.4° | 0.3° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| N5 | C19 | C20 | C1 | 178.8° | 179.8° |
| C19 | N5 | C18 | H19 | 180.0° | 180.0° |
| N5 | C19 | C20 | H21 | 1.2° | 0.2° |
| C19 | C20 | C1 | C2 | 0.6° | 0.5° |
| C19 | C20 | C1 | H21 | 180.0° | 179.6° |
| C19 | C20 | C1 | H1 | 179.4° | 179.8° |
| C20 | C19 | N5 | H20 | 0.6° | 0.3° |
| C2 | C1 | C20 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C20 | H21 | 179.4° | 179.9° |
| C20 | C1 | C2 | H2 | 179.6° | 179.8° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H1 | C1 | C20 | H21 | 0.6° | 0.2° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H4 | C7 | C8 | H5 | 0.6° | 0.1° |
| H8 | C12 | C13 | H9 | 176.8° | 65.1° |
| H7 | C12 | C13 | H9 | 63.2° | 175.0° |
| H9 | C13 | C14 | H11 | 170.3° | 57.6° |
| H9 | C13 | C14 | H10 | 51.4° | 177.7° |
| H9 | C13 | C17 | H18 | 174.1° | 177.8° |
| H9 | C13 | C17 | H17 | 54.8° | 57.6° |
| H11 | C14 | C15 | H12 | 170.7° | 59.0° |
| H11 | C14 | C15 | H13 | 51.1° | 60.9° |
| H10 | C14 | C15 | H12 | 51.8° | 179.2° |
| H10 | C14 | C15 | H13 | 67.8° | 59.3° |
| H12 | C15 | N4 | H14 | 58.1° | 65.8° |
| H13 | C15 | N4 | H14 | 61.5° | 54.1° |
| H14 | N4 | C16 | H15 | 62.0° | 65.8° |
| H14 | N4 | C16 | H16 | 57.9° | 54.2° |
| H15 | C16 | C17 | H18 | 178.3° | 179.1° |
| H15 | C16 | C17 | H17 | 59.0° | 59.0° |
| H16 | C16 | C17 | H18 | 58.4° | 59.3° |
| H16 | C16 | C17 | H17 | 60.9° | 60.9° |
| H19 | C18 | N5 | H20 | 0.0° | 0.0° |
