A1CTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | sing | 1.38Å | 1.34Å | |
| N3 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.36Å | |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.43Å | 1.43Å | |
| C6 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | trip | 1.17Å | 1.19Å | |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C21 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.47Å | |
| N5 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | N3 | 119.0° | 120.6° |
| N4 | C5 | C6 | 120.8° | 120.5° |
| C5 | N4 | H11 | 109.5° | 120.0° |
| C5 | N4 | H12 | 109.5° | 120.0° |
| C5 | N3 | C4 | 115.7° | 120.7° |
| N3 | C5 | C6 | 120.3° | 118.9° |
| N3 | C4 | N2 | 115.2° | 119.0° |
| N3 | C4 | N1 | 126.8° | 122.0° |
| N2 | C4 | N1 | 118.0° | 119.0° |
| C4 | N2 | H1 | 109.5° | 120.0° |
| C4 | N2 | H2 | 109.5° | 120.1° |
| C5 | C6 | C7 | 117.2° | 120.9° |
| C5 | C6 | C3 | 119.9° | 118.2° |
| C4 | N1 | C3 | 118.2° | 121.1° |
| C7 | C6 | C3 | 122.8° | 120.9° |
| C6 | C7 | C8 | 159.0° | 180.0° |
| C6 | C3 | N1 | 119.0° | 119.1° |
| C6 | C3 | C2 | 123.9° | 120.4° |
| N1 | C3 | C2 | 117.0° | 120.4° |
| C7 | C8 | C9 | 172.8° | 180.0° |
| C8 | C9 | C10 | 105.4° | 109.5° |
| C8 | C9 | C11 | 117.1° | 109.5° |
| C8 | C9 | H13 | 109.3° | 109.5° |
| C10 | C9 | C11 | 107.3° | 109.5° |
| C10 | C9 | H13 | 108.6° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.4° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C9 | C11 | C21 | 124.3° | 120.3° |
| C9 | C11 | C12 | 117.0° | 120.3° |
| C11 | C9 | H13 | 108.9° | 109.4° |
| C3 | C2 | C1 | 109.8° | 109.5° |
| C3 | C2 | H9 | 109.4° | 109.5° |
| C3 | C2 | H10 | 109.4° | 109.4° |
| C11 | C21 | N5 | 123.3° | 120.9° |
| C21 | C11 | C12 | 118.6° | 119.4° |
| C11 | C21 | H5 | 118.4° | 119.6° |
| C21 | N5 | C14 | 117.0° | 121.7° |
| N5 | C21 | H5 | 118.4° | 119.5° |
| C11 | C12 | C13 | 118.5° | 118.5° |
| C11 | C12 | H17 | 120.8° | 120.8° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C1 | C2 | H9 | 109.4° | 109.5° |
| C1 | C2 | H10 | 109.4° | 109.4° |
| N5 | C14 | C13 | 122.9° | 120.5° |
| N5 | C14 | C15 | 118.1° | 119.8° |
| C12 | C13 | C14 | 119.7° | 119.1° |
| C13 | C12 | H17 | 120.8° | 120.7° |
| C12 | C13 | H18 | 120.1° | 120.5° |
| C13 | C14 | C15 | 118.8° | 119.7° |
| C14 | C13 | H18 | 120.2° | 120.5° |
| C14 | C15 | C16 | 120.9° | 120.1° |
| C14 | C15 | C20 | 119.9° | 120.1° |
| C15 | C16 | C17 | 120.7° | 119.8° |
| C16 | C15 | C20 | 119.2° | 119.7° |
| C15 | C16 | H4 | 119.7° | 120.1° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C16 | C17 | H3 | 119.9° | 119.9° |
| C17 | C16 | H4 | 119.7° | 120.1° |
| C15 | C20 | C19 | 120.3° | 119.9° |
| C15 | C20 | H21 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.2° |
| C18 | C17 | H3 | 119.9° | 120.0° |
| C17 | C18 | H19 | 120.3° | 119.9° |
| C20 | C19 | C18 | 120.1° | 120.2° |
| C20 | C19 | H20 | 120.0° | 119.9° |
| C19 | C20 | H21 | 119.9° | 120.1° |
| C19 | C18 | H19 | 120.4° | 119.9° |
| C18 | C19 | H20 | 119.9° | 119.9° |
| H1 | N2 | H2 | 109.5° | 120.0° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | N4 | H12 | 109.4° | 120.0° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H16 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | N3 | C6 | 177.9° | 179.8° |
| N4 | C5 | N3 | C4 | 179.5° | 180.0° |
| N4 | C5 | C6 | C7 | 3.2° | 0.2° |
| N4 | C5 | C6 | C3 | 179.9° | 179.7° |
| C5 | N4 | H11 | H12 | 120.0° | 179.9° |
| C5 | N3 | C4 | N2 | 179.3° | 180.0° |
| C5 | N3 | C4 | N1 | 1.1° | 0.0° |
| N3 | C5 | C6 | C7 | 174.6° | 180.0° |
| N3 | C5 | C6 | C3 | 2.2° | 0.5° |
| N3 | C5 | N4 | H11 | 0.0° | 0.0° |
| N3 | C5 | N4 | H12 | 120.0° | 180.0° |
| N3 | C4 | N2 | N1 | 179.7° | 180.0° |
| C4 | N3 | C5 | C6 | 1.6° | 0.3° |
| N3 | C4 | N1 | C3 | 1.0° | 0.0° |
| N3 | C4 | N2 | H1 | 0.0° | 180.0° |
| N3 | C4 | N2 | H2 | 120.0° | 0.0° |
| N2 | C4 | N1 | C3 | 179.4° | 180.0° |
| C4 | N2 | H1 | H2 | 120.0° | 180.0° |
| C5 | C6 | C7 | C3 | 176.7° | 179.6° |
| C5 | C6 | C3 | N1 | 2.1° | 0.5° |
| C5 | C6 | C7 | C8 | 95.1° | 129.6° |
| C5 | C6 | C3 | C2 | 173.9° | 179.8° |
| C6 | C5 | N4 | H11 | 177.9° | 179.7° |
| C6 | C5 | N4 | H12 | 62.1° | 0.2° |
| C4 | N1 | C3 | C6 | 1.4° | 0.3° |
| C4 | N1 | C3 | C2 | 174.8° | 180.0° |
| N1 | C4 | N2 | H1 | 179.7° | 0.1° |
| N1 | C4 | N2 | H2 | 59.7° | 180.0° |
| C7 | C6 | C3 | N1 | 174.6° | 180.0° |
| C6 | C7 | C8 | C9 | 66.5° | 145.3° |
| C7 | C6 | C3 | C2 | 9.5° | 0.2° |
| C6 | C3 | N1 | C2 | 176.2° | 179.7° |
| C3 | C6 | C7 | C8 | 81.6° | 50.0° |
| C6 | C3 | C2 | C1 | 117.3° | 90.2° |
| C6 | C3 | C2 | H9 | 2.7° | 149.7° |
| C6 | C3 | C2 | H10 | 122.6° | 29.7° |
| N1 | C3 | C2 | C1 | 66.7° | 90.0° |
| N1 | C3 | C2 | H9 | 173.3° | 30.0° |
| N1 | C3 | C2 | H10 | 53.4° | 150.0° |
| C7 | C8 | C9 | C10 | 90.0° | 44.3° |
| C7 | C8 | C9 | C11 | 150.8° | 164.3° |
| C7 | C8 | C9 | H13 | 26.5° | 75.7° |
| C8 | C9 | C10 | C11 | 125.5° | 120.0° |
| C8 | C9 | C10 | H13 | 117.0° | 120.0° |
| C8 | C9 | C11 | H13 | 124.5° | 120.0° |
| C8 | C9 | C11 | C21 | 134.7° | 60.3° |
| C8 | C9 | C11 | C12 | 47.9° | 120.0° |
| C8 | C9 | C10 | H14 | 180.0° | 60.0° |
| C8 | C9 | C10 | H15 | 60.0° | 180.0° |
| C8 | C9 | C10 | H16 | 60.0° | 60.0° |
| C10 | C9 | C11 | H13 | 117.4° | 120.0° |
| C10 | C9 | C11 | C21 | 107.2° | 59.7° |
| C10 | C9 | C11 | C12 | 70.3° | 120.0° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C9 | C10 | H14 | H16 | 120.0° | 120.1° |
| C9 | C10 | H15 | H16 | 120.0° | 120.0° |
| C9 | C11 | C21 | C12 | 177.4° | 179.7° |
| C9 | C11 | C21 | N5 | 178.1° | 179.7° |
| C9 | C11 | C12 | C13 | 177.7° | 179.7° |
| C9 | C11 | C21 | H5 | 1.9° | 0.3° |
| C11 | C9 | C10 | H14 | 54.5° | 60.0° |
| C11 | C9 | C10 | H15 | 174.5° | 60.0° |
| C11 | C9 | C10 | H16 | 65.5° | 180.0° |
| C9 | C11 | C12 | H17 | 2.4° | 0.4° |
| C3 | C2 | C1 | H9 | 120.0° | 120.1° |
| C3 | C2 | C1 | H10 | 120.1° | 119.9° |
| C3 | C2 | C1 | H6 | 180.0° | 60.1° |
| C3 | C2 | C1 | H7 | 60.0° | 59.9° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | H9 | H10 | 119.9° | 120.0° |
| C11 | C21 | N5 | H5 | 180.0° | 180.0° |
| C11 | C21 | N5 | C14 | 2.4° | 0.0° |
| C21 | C11 | C12 | C13 | 0.0° | 0.0° |
| C21 | C11 | C9 | H13 | 10.2° | 179.7° |
| C21 | C11 | C12 | H17 | 180.0° | 179.9° |
| N5 | C21 | C11 | C12 | 0.7° | 0.0° |
| C21 | N5 | C14 | C13 | 3.6° | 0.0° |
| C21 | N5 | C14 | C15 | 178.4° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.2° | 0.0° |
| C12 | C11 | C21 | H5 | 179.3° | 180.0° |
| C12 | C11 | C9 | H13 | 172.3° | 0.0° |
| C11 | C12 | C13 | H18 | 178.8° | 180.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 119.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H9 | H10 | 119.9° | 120.0° |
| N5 | C14 | C13 | C12 | 3.1° | 0.0° |
| N5 | C14 | C13 | C15 | 174.7° | 180.0° |
| N5 | C14 | C15 | C16 | 13.3° | 0.0° |
| N5 | C14 | C15 | C20 | 166.4° | 180.0° |
| C14 | N5 | C21 | H5 | 177.6° | 180.0° |
| N5 | C14 | C13 | H18 | 176.8° | 180.0° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 177.8° | 180.0° |
| C13 | C14 | C15 | C16 | 161.7° | 180.0° |
| C13 | C14 | C15 | C20 | 18.6° | 0.0° |
| C14 | C13 | C12 | H17 | 178.8° | 179.9° |
| C14 | C15 | C16 | C20 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 178.1° | 180.0° |
| C14 | C15 | C20 | C19 | 177.3° | 179.7° |
| C14 | C15 | C16 | H4 | 1.9° | 0.1° |
| C15 | C14 | C13 | H18 | 2.1° | 0.0° |
| C14 | C15 | C20 | H21 | 2.8° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 4.5° | 0.0° |
| C16 | C15 | C20 | C19 | 3.1° | 0.2° |
| C15 | C16 | C17 | H3 | 175.5° | 179.6° |
| C16 | C15 | C20 | H21 | 176.9° | 180.0° |
| C17 | C16 | C15 | C20 | 1.6° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 2.7° | 0.3° |
| C16 | C17 | C18 | H19 | 177.3° | 179.7° |
| C15 | C20 | C19 | H21 | 180.0° | 179.7° |
| C15 | C20 | C19 | C18 | 4.8° | 0.5° |
| C20 | C15 | C16 | H4 | 178.4° | 180.0° |
| C15 | C20 | C19 | H20 | 175.2° | 180.0° |
| C17 | C18 | C19 | C20 | 1.9° | 0.5° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | H4 | 175.5° | 180.0° |
| C17 | C18 | C19 | H20 | 178.1° | 180.0° |
| C20 | C19 | C18 | H20 | 180.0° | 179.5° |
| C20 | C19 | C18 | H19 | 178.1° | 179.5° |
| C19 | C18 | C17 | H3 | 177.3° | 179.9° |
| C18 | C19 | C20 | H21 | 175.2° | 179.8° |
| H3 | C17 | C16 | H4 | 4.5° | 0.3° |
| H3 | C17 | C18 | H19 | 2.7° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 60.0° | 60.0° |
| H6 | C1 | C2 | H10 | 59.9° | 180.0° |
| H7 | C1 | C2 | H9 | 180.0° | NaN° |
| H7 | C1 | C2 | H10 | 60.0° | 60.0° |
| H8 | C1 | C2 | H9 | 60.0° | 59.9° |
| H8 | C1 | C2 | H10 | 179.9° | 60.1° |
| H13 | C9 | C10 | H14 | 63.0° | 179.9° |
| H13 | C9 | C10 | H15 | 57.0° | 60.0° |
| H13 | C9 | C10 | H16 | 177.0° | 60.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | C12 | C13 | H18 | 1.2° | 0.1° |
| H19 | C18 | C19 | H20 | 1.9° | 0.0° |
| H20 | C19 | C20 | H21 | 4.8° | 0.3° |
