A1AAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | C10 | sing | 1.49Å | 1.49Å | |
| C8 | N6 | sing | 1.35Å | 1.35Å | |
| C7 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| N12 | C10 | sing | 1.35Å | 1.36Å | |
| N12 | C13 | sing | 1.40Å | 1.40Å | |
| C10 | O11 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C20 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N6 | C5 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.39Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C21 | sing | 1.51Å | 1.52Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C26 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.35Å | |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| O25 | H23 | sing | 0.97Å | 0.95Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C10 | 115.8° | 120.0° |
| O9 | C8 | N6 | 119.5° | 120.0° |
| C10 | C8 | N6 | 124.7° | 120.0° |
| C8 | C10 | N12 | 117.3° | 120.0° |
| C8 | C10 | O11 | 118.3° | 120.0° |
| C8 | N6 | C7 | 118.8° | 120.6° |
| C8 | N6 | C5 | 122.1° | 120.7° |
| C2 | C7 | N6 | 109.0° | 108.8° |
| C7 | C2 | C1 | 110.8° | 109.5° |
| C7 | C2 | C3 | 106.0° | 109.3° |
| C2 | C7 | H4 | 109.6° | 109.6° |
| C2 | C7 | H5 | 109.6° | 109.6° |
| C7 | C2 | H13 | 109.6° | 109.5° |
| C7 | N6 | C5 | 119.2° | 118.7° |
| N6 | C7 | H4 | 109.6° | 109.6° |
| N6 | C7 | H5 | 109.6° | 109.6° |
| C10 | N12 | C13 | 124.3° | 120.0° |
| N12 | C10 | O11 | 124.4° | 120.0° |
| C10 | N12 | H6 | 117.9° | 120.0° |
| N12 | C13 | C20 | 119.2° | 120.4° |
| N12 | C13 | C14 | 122.5° | 120.4° |
| C13 | N12 | H6 | 117.9° | 120.0° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C13 | C20 | C18 | 118.2° | 118.5° |
| C20 | C13 | C14 | 118.3° | 119.2° |
| C13 | C20 | H7 | 120.9° | 120.8° |
| C20 | C18 | C19 | 121.1° | 120.4° |
| C20 | C18 | C16 | 120.4° | 119.2° |
| C18 | C20 | H7 | 120.9° | 120.8° |
| C13 | C14 | N15 | 120.7° | 120.8° |
| C13 | C14 | H16 | 119.7° | 119.6° |
| C2 | C3 | C4 | 109.3° | 109.5° |
| C3 | C2 | H13 | 109.6° | 109.6° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.4° |
| N6 | C5 | C4 | 110.2° | 108.8° |
| N6 | C5 | C21 | 110.5° | 109.5° |
| N6 | C5 | H3 | 108.0° | 109.7° |
| C19 | C18 | C16 | 118.6° | 120.4° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C16 | N15 | 119.6° | 120.8° |
| C18 | C16 | N17 | 120.3° | 119.6° |
| C14 | N15 | C16 | 122.8° | 121.7° |
| N15 | C14 | H16 | 119.6° | 119.6° |
| N15 | C16 | N17 | 120.1° | 119.6° |
| C16 | N17 | H17 | 109.5° | 120.0° |
| C16 | N17 | H18 | 109.5° | 120.0° |
| C4 | C5 | C21 | 113.2° | 109.6° |
| C5 | C4 | C3 | 111.3° | 109.3° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 109.0° | 109.5° |
| C4 | C5 | H3 | 107.2° | 109.6° |
| C5 | C21 | C27 | 118.8° | 120.0° |
| C5 | C21 | C22 | 122.3° | 119.9° |
| C21 | C5 | H3 | 107.5° | 109.6° |
| C26 | C27 | C21 | 120.3° | 120.1° |
| C27 | C26 | C24 | 120.0° | 119.9° |
| C27 | C26 | H9 | 120.0° | 120.0° |
| C26 | C27 | H24 | 119.8° | 120.0° |
| C27 | C21 | C22 | 118.9° | 120.1° |
| C21 | C27 | H24 | 119.9° | 119.9° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C4 | C3 | H14 | 109.5° | 109.5° |
| C4 | C3 | H15 | 109.5° | 109.4° |
| C26 | C24 | O25 | 121.0° | 120.1° |
| C26 | C24 | C23 | 120.3° | 119.9° |
| C24 | C26 | H9 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.8° | 120.1° |
| C21 | C22 | H8 | 119.6° | 119.9° |
| O25 | C24 | C23 | 118.7° | 120.0° |
| C24 | O25 | H23 | 109.5° | 114.0° |
| C24 | C23 | C22 | 119.8° | 119.9° |
| C24 | C23 | H22 | 120.1° | 120.0° |
| C23 | C22 | H8 | 119.6° | 120.0° |
| C22 | C23 | H22 | 120.1° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.7° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H17 | N17 | H18 | 109.5° | 120.0° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.4° | 109.5° |
| H20 | C19 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C10 | N6 | 179.5° | 179.9° |
| O9 | C8 | N6 | C7 | 0.0° | 173.3° |
| O9 | C8 | C10 | N12 | 82.8° | 7.5° |
| O9 | C8 | C10 | O11 | 95.7° | 172.6° |
| O9 | C8 | N6 | C5 | 179.6° | 6.7° |
| C10 | C8 | N6 | C7 | 179.5° | 6.8° |
| C8 | C10 | N12 | O11 | 178.3° | 179.9° |
| C8 | C10 | N12 | C13 | 177.5° | 175.1° |
| C10 | C8 | N6 | C5 | 0.1° | 173.2° |
| C8 | C10 | N12 | H6 | 2.5° | 4.9° |
| C8 | N6 | C7 | C2 | 126.5° | 126.4° |
| C8 | N6 | C7 | C5 | 179.6° | 179.9° |
| N6 | C8 | C10 | N12 | 97.7° | 172.6° |
| N6 | C8 | C10 | O11 | 83.9° | 7.3° |
| C8 | N6 | C5 | C4 | 135.1° | 126.4° |
| C8 | N6 | C5 | C21 | 99.0° | 6.7° |
| C8 | N6 | C5 | H3 | 18.3° | 113.7° |
| C8 | N6 | C7 | H4 | 6.6° | 113.8° |
| C8 | N6 | C7 | H5 | 113.5° | 6.6° |
| C2 | C7 | N6 | H4 | 119.9° | 119.8° |
| C2 | C7 | N6 | H5 | 119.9° | 119.8° |
| C7 | C2 | C1 | C3 | 117.7° | 119.8° |
| C7 | C2 | C1 | H13 | 120.9° | 120.0° |
| C7 | C2 | C3 | H13 | 118.1° | 120.0° |
| C2 | C7 | N6 | C5 | 53.9° | 53.7° |
| C7 | C2 | C3 | C4 | 66.4° | 61.4° |
| C2 | C7 | H4 | H5 | 120.2° | 120.3° |
| C7 | C2 | C1 | H10 | 180.0° | 60.1° |
| C7 | C2 | C1 | H11 | 60.0° | 180.0° |
| C7 | C2 | C1 | H12 | 60.0° | 60.0° |
| C7 | C2 | C3 | H14 | 53.6° | 58.7° |
| C7 | C2 | C3 | H15 | 173.6° | 178.7° |
| N6 | C7 | C2 | C1 | 59.8° | 174.6° |
| N6 | C7 | C2 | C3 | 61.2° | 54.7° |
| C7 | N6 | C5 | C4 | 45.2° | 53.6° |
| C7 | N6 | C5 | C21 | 80.7° | 173.4° |
| C7 | N6 | C5 | H3 | 162.1° | 66.2° |
| N6 | C7 | H4 | H5 | 120.2° | 120.3° |
| N6 | C7 | C2 | H13 | 179.3° | 65.4° |
| C10 | N12 | C13 | H6 | 180.0° | 180.0° |
| C10 | N12 | C13 | C20 | 176.3° | 32.7° |
| C10 | N12 | C13 | C14 | 6.3° | 147.6° |
| C13 | N12 | C10 | O11 | 0.9° | 4.8° |
| N12 | C13 | C20 | C14 | 177.5° | 179.7° |
| N12 | C13 | C20 | C18 | 178.9° | 180.0° |
| N12 | C13 | C14 | N15 | 178.7° | 180.0° |
| N12 | C13 | C20 | H7 | 1.1° | 0.1° |
| N12 | C13 | C14 | H16 | 1.2° | 0.0° |
| O11 | C10 | N12 | H6 | 179.2° | 175.2° |
| C1 | C2 | C3 | H13 | 121.3° | 120.1° |
| C1 | C2 | C3 | C4 | 54.1° | 178.7° |
| C1 | C2 | C7 | H4 | 60.2° | 54.7° |
| C1 | C2 | C7 | H5 | 179.7° | 65.6° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 174.1° | 61.2° |
| C1 | C2 | C3 | H15 | 65.8° | 58.8° |
| C13 | C20 | C18 | H7 | 180.0° | 179.9° |
| C13 | C20 | C18 | C19 | 179.7° | 179.9° |
| C13 | C20 | C18 | C16 | 1.0° | 0.0° |
| C20 | C13 | C14 | N15 | 1.4° | 0.3° |
| C20 | C13 | N12 | H6 | 3.7° | 147.3° |
| C20 | C13 | C14 | H16 | 178.6° | 179.7° |
| C18 | C20 | C13 | C14 | 1.4° | 0.3° |
| C20 | C18 | C19 | C16 | 179.3° | 180.0° |
| C20 | C18 | C16 | N15 | 0.5° | 0.3° |
| C20 | C18 | C16 | N17 | 179.8° | 180.0° |
| C20 | C18 | C19 | H19 | 89.6° | 90.0° |
| C20 | C18 | C19 | H20 | 150.3° | 150.0° |
| C20 | C18 | C19 | H21 | 30.4° | 30.0° |
| C13 | C14 | N15 | H16 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.9° | 0.0° |
| C14 | C13 | N12 | H6 | 173.7° | 32.3° |
| C14 | C13 | C20 | H7 | 178.6° | 179.7° |
| C2 | C3 | C4 | C5 | 59.8° | 61.4° |
| C2 | C3 | C4 | H14 | 120.0° | 120.1° |
| C2 | C3 | C4 | H15 | 120.0° | 120.0° |
| C2 | C3 | C4 | H1 | 60.5° | 178.6° |
| C2 | C3 | C4 | H2 | 180.0° | 58.5° |
| C3 | C2 | C7 | H4 | 178.8° | 65.2° |
| C3 | C2 | C7 | H5 | 58.7° | 174.5° |
| C3 | C2 | C1 | H10 | 62.3° | 59.7° |
| C3 | C2 | C1 | H11 | 177.7° | 60.2° |
| C3 | C2 | C1 | H12 | 57.7° | 179.8° |
| C2 | C3 | H14 | H15 | 120.1° | 120.0° |
| N6 | C5 | C4 | C21 | 124.4° | 119.7° |
| N6 | C5 | C4 | H3 | 117.3° | 120.0° |
| N6 | C5 | C21 | H3 | 117.6° | 120.4° |
| N6 | C5 | C21 | C27 | 42.0° | 59.8° |
| N6 | C5 | C4 | C3 | 46.1° | 54.6° |
| N6 | C5 | C21 | C22 | 140.3° | 120.0° |
| N6 | C5 | C4 | H1 | 74.2° | 174.7° |
| N6 | C5 | C4 | H2 | 166.4° | 65.3° |
| C5 | N6 | C7 | H4 | 173.8° | 66.2° |
| C5 | N6 | C7 | H5 | 66.1° | 173.4° |
| C19 | C18 | C16 | N15 | 179.9° | 179.8° |
| C19 | C18 | C16 | N17 | 0.5° | 0.0° |
| C19 | C18 | C20 | H7 | 0.3° | 0.0° |
| C18 | C19 | H19 | H20 | 120.0° | 120.0° |
| C18 | C19 | H19 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C16 | N15 | C14 | 0.4° | 0.3° |
| C18 | C16 | N15 | N17 | 179.7° | 179.7° |
| C16 | C18 | C20 | H7 | 179.0° | 180.0° |
| C18 | C16 | N17 | H17 | 179.7° | 179.8° |
| C18 | C16 | N17 | H18 | 59.7° | 0.2° |
| C16 | C18 | C19 | H19 | 89.7° | 90.0° |
| C16 | C18 | C19 | H20 | 30.3° | 30.0° |
| C16 | C18 | C19 | H21 | 150.3° | 150.0° |
| C14 | N15 | C16 | N17 | 179.9° | 180.0° |
| C16 | N15 | C14 | H16 | 179.1° | 180.0° |
| N15 | C16 | N17 | H17 | 0.0° | 0.1° |
| N15 | C16 | N17 | H18 | 120.0° | 180.0° |
| C16 | N17 | H17 | H18 | 120.0° | 180.0° |
| C4 | C5 | C21 | H3 | 118.2° | 120.3° |
| C4 | C5 | C21 | C27 | 166.2° | 59.5° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.3° | 119.9° |
| C4 | C5 | C21 | C22 | 16.1° | 120.7° |
| C5 | C4 | H1 | H2 | 119.2° | 120.0° |
| C5 | C4 | C3 | H14 | 60.2° | 58.7° |
| C5 | C4 | C3 | H15 | 179.8° | 178.7° |
| C5 | C21 | C27 | C26 | 178.7° | 180.0° |
| C5 | C21 | C27 | C22 | 177.8° | 179.8° |
| C21 | C5 | C4 | C3 | 78.3° | 174.4° |
| C5 | C21 | C22 | C23 | 178.9° | 180.0° |
| C21 | C5 | C4 | H1 | 161.5° | 65.6° |
| C21 | C5 | C4 | H2 | 42.0° | 54.4° |
| C5 | C21 | C22 | H8 | 1.1° | 0.1° |
| C5 | C21 | C27 | H24 | 1.4° | 0.0° |
| C26 | C27 | C21 | H24 | 180.0° | 179.9° |
| C27 | C26 | C24 | H9 | 180.0° | 180.0° |
| C26 | C27 | C21 | C22 | 0.9° | 0.2° |
| C27 | C26 | C24 | O25 | 179.8° | 179.9° |
| C27 | C26 | C24 | C23 | 0.0° | 0.3° |
| C21 | C27 | C26 | C24 | 0.3° | 0.1° |
| C27 | C21 | C22 | C23 | 1.2° | 0.2° |
| C27 | C21 | C5 | H3 | 75.6° | 179.8° |
| C27 | C21 | C22 | H8 | 178.8° | 179.7° |
| C21 | C27 | C26 | H9 | 179.7° | 180.0° |
| C3 | C4 | H1 | H2 | 119.2° | 120.1° |
| C3 | C4 | C5 | H3 | 163.4° | 65.3° |
| C4 | C3 | C2 | H13 | 175.5° | 58.6° |
| C4 | C3 | H14 | H15 | 120.1° | 119.9° |
| C26 | C24 | O25 | C23 | 179.8° | 179.8° |
| C26 | C24 | C23 | C22 | 0.3° | 0.3° |
| C26 | C24 | C23 | H22 | 179.7° | 179.7° |
| C26 | C24 | O25 | H23 | 180.0° | 89.7° |
| C24 | C26 | C27 | H24 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 0.9° | 0.0° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C22 | C21 | C5 | H3 | 102.1° | 0.5° |
| C21 | C22 | C23 | H22 | 179.1° | 180.0° |
| C22 | C21 | C27 | H24 | 179.1° | 179.7° |
| O25 | C24 | C23 | C22 | 179.9° | 180.0° |
| O25 | C24 | C26 | H9 | 0.2° | 0.0° |
| O25 | C24 | C23 | H22 | 0.1° | 0.0° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| C24 | C23 | C22 | H8 | 179.0° | 179.9° |
| C23 | C24 | C26 | H9 | 180.0° | 179.7° |
| C23 | C24 | O25 | H23 | 0.2° | 90.1° |
| H1 | C4 | C5 | H3 | 43.1° | 54.7° |
| H1 | C4 | C3 | H14 | 179.5° | 61.3° |
| H1 | C4 | C3 | H15 | 59.5° | 58.7° |
| H2 | C4 | C5 | H3 | 76.3° | 174.7° |
| H2 | C4 | C3 | H14 | 60.0° | 178.6° |
| H2 | C4 | C3 | H15 | 60.0° | 61.4° |
| H4 | C7 | C2 | H13 | 60.7° | 174.8° |
| H5 | C7 | C2 | H13 | 59.4° | 54.4° |
| H8 | C22 | C23 | H22 | 0.9° | 0.1° |
| H9 | C26 | C27 | H24 | 0.3° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H13 | 59.1° | 179.9° |
| H11 | C1 | C2 | H13 | 60.9° | 60.0° |
| H12 | C1 | C2 | H13 | 179.1° | 60.0° |
| H13 | C2 | C3 | H14 | 64.6° | 178.7° |
| H13 | C2 | C3 | H15 | 55.5° | 61.3° |
| H19 | C19 | H20 | H21 | 119.9° | 119.9° |
