A1AAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.49Å | 1.49Å | |
| C8 | N6 | sing | 1.35Å | 1.35Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| N12 | C10 | sing | 1.35Å | 1.36Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C13 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C5 | sing | 1.47Å | 1.48Å | |
| C14 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.31Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C21 | sing | 1.51Å | 1.53Å | |
| C26 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | 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 | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C10 | 116.8° | 120.0° |
| O9 | C8 | N6 | 120.9° | 120.0° |
| C1 | C2 | C7 | 109.1° | 109.5° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 108.2° | 109.5° |
| C10 | C8 | N6 | 122.3° | 120.0° |
| C8 | C10 | N12 | 119.0° | 120.0° |
| C8 | C10 | O11 | 116.5° | 120.0° |
| C8 | N6 | C7 | 119.5° | 120.6° |
| C8 | N6 | C5 | 121.0° | 120.6° |
| C2 | C7 | N6 | 110.6° | 108.8° |
| C7 | C2 | C3 | 110.1° | 109.3° |
| C2 | C7 | H4 | 109.2° | 109.6° |
| C2 | C7 | H5 | 109.2° | 109.6° |
| C7 | C2 | H14 | 108.3° | 109.5° |
| C7 | N6 | C5 | 119.5° | 118.7° |
| N6 | C7 | H4 | 109.2° | 109.6° |
| N6 | C7 | H5 | 109.2° | 109.6° |
| C10 | N12 | C13 | 126.6° | 120.0° |
| N12 | C10 | O11 | 124.5° | 120.0° |
| C10 | N12 | H6 | 116.7° | 120.0° |
| N12 | C13 | C20 | 118.9° | 120.4° |
| N12 | C13 | C14 | 122.9° | 120.4° |
| C13 | N12 | H6 | 116.7° | 120.0° |
| C2 | C3 | C4 | 112.4° | 109.6° |
| C3 | C2 | H14 | 108.1° | 109.5° |
| C2 | C3 | H15 | 108.7° | 109.4° |
| C2 | C3 | H16 | 108.7° | 109.4° |
| C20 | C13 | C14 | 118.1° | 119.2° |
| C13 | C20 | C18 | 118.6° | 118.4° |
| C13 | C20 | H7 | 120.7° | 120.8° |
| C13 | C14 | N15 | 121.2° | 120.7° |
| C13 | C14 | H17 | 119.4° | 119.6° |
| C20 | C18 | C19 | 121.4° | 120.4° |
| C20 | C18 | C16 | 119.7° | 119.2° |
| C18 | C20 | H7 | 120.7° | 120.8° |
| N6 | C5 | C4 | 107.8° | 108.8° |
| N6 | C5 | C21 | 111.3° | 109.6° |
| N6 | C5 | H3 | 107.6° | 109.7° |
| C14 | N15 | C16 | 121.6° | 121.7° |
| N15 | C14 | H17 | 119.4° | 119.7° |
| C19 | C18 | C16 | 119.0° | 120.4° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.4° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C16 | N15 | 120.8° | 120.7° |
| C18 | C16 | N17 | 119.0° | 119.7° |
| N15 | C16 | N17 | 120.2° | 119.6° |
| C16 | N17 | H18 | 109.5° | 120.1° |
| C16 | N17 | H19 | 109.4° | 119.9° |
| C3 | C4 | C5 | 111.8° | 109.3° |
| C3 | C4 | H1 | 108.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H15 | 108.7° | 109.5° |
| C4 | C3 | H16 | 108.7° | 109.5° |
| C4 | C5 | C21 | 115.7° | 109.6° |
| C5 | C4 | H1 | 108.9° | 109.4° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 107.0° | 109.6° |
| C5 | C21 | C26 | 119.2° | 120.0° |
| C5 | C21 | C22 | 122.3° | 120.0° |
| C21 | C5 | H3 | 107.1° | 109.5° |
| C21 | C26 | C25 | 121.2° | 120.0° |
| C26 | C21 | C22 | 118.5° | 120.0° |
| C21 | C26 | H10 | 119.4° | 120.0° |
| C26 | C25 | C24 | 119.7° | 120.0° |
| C25 | C26 | H10 | 119.4° | 120.0° |
| C26 | C25 | H24 | 120.2° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H8 | 119.9° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H9 | 120.1° | 120.0° |
| C24 | C25 | H24 | 120.2° | 120.0° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C23 | C22 | H8 | 120.0° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | H9 | 120.1° | 120.0° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.7° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H18 | N17 | H19 | 109.4° | 120.0° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C10 | N6 | 177.8° | 180.0° |
| O9 | C8 | N6 | C7 | 0.3° | 173.4° |
| O9 | C8 | C10 | N12 | 74.6° | 7.4° |
| O9 | C8 | C10 | O11 | 103.8° | 172.6° |
| O9 | C8 | N6 | C5 | 179.4° | 6.6° |
| C1 | C2 | C7 | C3 | 124.5° | 120.0° |
| C1 | C2 | C7 | H14 | 117.5° | 120.1° |
| C1 | C2 | C7 | N6 | 74.4° | 174.6° |
| C1 | C2 | C3 | H14 | 119.7° | 120.1° |
| C1 | C2 | C3 | C4 | 68.1° | 178.7° |
| C1 | C2 | C7 | H4 | 45.7° | 54.8° |
| C1 | C2 | C7 | H5 | 165.4° | 65.6° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H15 | 171.5° | 61.2° |
| C1 | C2 | C3 | H16 | 52.4° | 58.7° |
| C10 | C8 | N6 | C7 | 177.9° | 6.6° |
| C8 | C10 | N12 | O11 | 178.2° | 180.0° |
| C8 | C10 | N12 | C13 | 177.3° | 173.8° |
| C10 | C8 | N6 | C5 | 1.7° | 173.4° |
| C8 | C10 | N12 | H6 | 2.8° | 6.2° |
| C8 | N6 | C7 | C2 | 126.8° | 126.4° |
| C8 | N6 | C7 | C5 | 179.7° | 180.0° |
| N6 | C8 | C10 | N12 | 107.6° | 172.6° |
| N6 | C8 | C10 | O11 | 74.0° | 7.4° |
| C8 | N6 | C5 | C4 | 127.2° | 126.4° |
| C8 | N6 | C5 | C21 | 105.0° | 6.6° |
| C8 | N6 | C5 | H3 | 12.1° | 113.7° |
| C8 | N6 | C7 | H4 | 6.7° | 113.8° |
| C8 | N6 | C7 | H5 | 113.0° | 6.6° |
| C2 | C7 | N6 | H4 | 120.2° | 119.8° |
| C2 | C7 | N6 | H5 | 120.2° | 119.8° |
| C7 | C2 | C3 | H14 | 118.1° | 119.9° |
| C2 | C7 | N6 | C5 | 53.5° | 53.6° |
| C7 | C2 | C3 | C4 | 54.2° | 61.4° |
| C2 | C7 | H4 | H5 | 119.5° | 120.4° |
| C7 | C2 | C1 | H11 | 180.0° | 60.0° |
| C7 | C2 | C1 | H12 | 60.0° | 180.0° |
| C7 | C2 | C1 | H13 | 60.0° | 60.0° |
| C7 | C2 | C3 | H15 | 66.3° | 58.7° |
| C7 | C2 | C3 | H16 | 174.6° | 178.6° |
| N6 | C7 | C2 | C3 | 50.1° | 54.6° |
| C7 | N6 | C5 | C4 | 53.2° | 53.6° |
| C7 | N6 | C5 | C21 | 74.7° | 173.4° |
| C7 | N6 | C5 | H3 | 168.2° | 66.3° |
| N6 | C7 | H4 | H5 | 119.5° | 120.3° |
| N6 | C7 | C2 | H14 | 168.1° | 65.3° |
| C10 | N12 | C13 | H6 | 180.0° | 179.9° |
| C10 | N12 | C13 | C20 | 158.3° | 31.4° |
| C10 | N12 | C13 | C14 | 25.4° | 148.3° |
| C13 | N12 | C10 | O11 | 1.0° | 6.2° |
| N12 | C13 | C20 | C14 | 176.4° | 179.7° |
| N12 | C13 | C20 | C18 | 178.0° | 179.9° |
| N12 | C13 | C14 | N15 | 177.8° | 179.9° |
| N12 | C13 | C20 | H7 | 2.0° | 0.1° |
| N12 | C13 | C14 | H17 | 2.2° | 0.0° |
| O11 | C10 | N12 | H6 | 179.0° | 173.9° |
| C2 | C3 | C4 | H15 | 120.4° | 120.0° |
| C2 | C3 | C4 | H16 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 56.1° | 61.4° |
| C2 | C3 | C4 | H1 | 176.5° | 178.7° |
| C2 | C3 | C4 | H2 | 64.2° | 58.6° |
| C3 | C2 | C7 | H4 | 170.2° | 65.2° |
| C3 | C2 | C7 | H5 | 70.1° | 174.4° |
| C3 | C2 | C1 | H11 | 57.2° | 59.8° |
| C3 | C2 | C1 | H12 | 177.2° | 60.2° |
| C3 | C2 | C1 | H13 | 62.8° | 179.8° |
| C2 | C3 | H15 | H16 | 118.7° | 119.9° |
| C13 | C20 | C18 | H7 | 180.0° | 180.0° |
| C20 | C13 | C14 | N15 | 1.6° | 0.3° |
| C13 | C20 | C18 | C19 | 179.6° | 180.0° |
| C13 | C20 | C18 | C16 | 0.8° | 0.0° |
| C20 | C13 | N12 | H6 | 21.6° | 148.5° |
| C20 | C13 | C14 | H17 | 178.4° | 179.7° |
| C14 | C13 | C20 | C18 | 1.6° | 0.3° |
| C13 | C14 | N15 | H17 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.7° | 0.0° |
| C14 | C13 | N12 | H6 | 154.6° | 31.8° |
| C14 | C13 | C20 | H7 | 178.4° | 179.8° |
| C20 | C18 | C19 | C16 | 179.6° | 180.0° |
| C20 | C18 | C16 | N15 | 0.1° | 0.3° |
| C20 | C18 | C16 | N17 | 179.9° | 180.0° |
| C20 | C18 | C19 | H20 | 89.8° | 90.0° |
| C20 | C18 | C19 | H21 | 150.2° | 149.9° |
| C20 | C18 | C19 | H22 | 30.2° | 30.0° |
| N6 | C5 | C4 | C3 | 51.9° | 54.7° |
| N6 | C5 | C4 | C21 | 125.3° | 119.8° |
| N6 | C5 | C4 | H3 | 115.5° | 120.0° |
| N6 | C5 | C21 | H3 | 117.4° | 120.4° |
| N6 | C5 | C21 | C26 | 37.8° | 59.9° |
| N6 | C5 | C21 | C22 | 144.7° | 120.0° |
| N6 | C5 | C4 | H1 | 172.3° | 174.6° |
| N6 | C5 | C4 | H2 | 68.5° | 65.3° |
| C5 | N6 | C7 | H4 | 173.6° | 66.2° |
| C5 | N6 | C7 | H5 | 66.7° | 173.5° |
| C14 | N15 | C16 | C18 | 0.2° | 0.3° |
| C14 | N15 | C16 | N17 | 180.0° | 180.0° |
| C19 | C18 | C16 | N15 | 179.5° | 179.8° |
| C19 | C18 | C16 | N17 | 0.3° | 0.0° |
| C19 | C18 | C20 | H7 | 0.4° | 0.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 119.9° |
| C18 | C16 | N15 | N17 | 179.8° | 179.7° |
| C16 | C18 | C20 | H7 | 179.2° | 180.0° |
| C18 | C16 | N17 | H18 | 179.8° | 179.8° |
| C18 | C16 | N17 | H19 | 60.2° | 0.3° |
| C16 | C18 | C19 | H20 | 89.8° | 90.0° |
| C16 | C18 | C19 | H21 | 30.2° | 30.1° |
| C16 | C18 | C19 | H22 | 150.2° | 149.9° |
| C16 | N15 | C14 | H17 | 179.3° | 180.0° |
| N15 | C16 | N17 | H18 | 0.0° | 0.1° |
| N15 | C16 | N17 | H19 | 120.0° | 180.0° |
| C16 | N17 | H18 | H19 | 120.0° | 179.9° |
| C3 | C4 | C5 | H1 | 120.4° | 120.0° |
| C3 | C4 | C5 | H2 | 120.4° | 120.0° |
| C3 | C4 | C5 | C21 | 73.4° | 174.4° |
| C3 | C4 | H1 | H2 | 119.0° | 120.2° |
| C3 | C4 | C5 | H3 | 167.4° | 65.3° |
| C4 | C3 | C2 | H14 | 172.3° | 58.6° |
| C4 | C3 | H15 | H16 | 118.6° | 120.0° |
| C4 | C5 | C21 | H3 | 119.1° | 120.3° |
| C4 | C5 | C21 | C26 | 161.3° | 59.4° |
| C4 | C5 | C21 | C22 | 21.2° | 120.7° |
| C5 | C4 | H1 | H2 | 118.9° | 120.0° |
| C5 | C4 | C3 | H15 | 64.3° | 58.6° |
| C5 | C4 | C3 | H16 | 176.6° | 178.6° |
| C5 | C21 | C26 | C22 | 177.6° | 179.8° |
| C5 | C21 | C26 | C25 | 179.0° | 180.0° |
| C5 | C21 | C22 | C23 | 178.8° | 180.0° |
| C21 | C5 | C4 | H1 | 47.0° | 65.6° |
| C21 | C5 | C4 | H2 | 166.2° | 54.4° |
| C5 | C21 | C22 | H8 | 1.2° | 0.0° |
| C5 | C21 | C26 | H10 | 1.0° | 0.1° |
| C21 | C26 | C25 | H10 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 1.1° | 0.0° |
| C26 | C21 | C22 | C23 | 1.3° | 0.2° |
| C26 | C21 | C5 | H3 | 79.6° | 179.7° |
| C26 | C21 | C22 | H8 | 178.7° | 179.8° |
| C21 | C26 | C25 | H24 | 178.9° | 180.0° |
| C25 | C26 | C21 | C22 | 1.4° | 0.2° |
| C26 | C25 | C24 | H24 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.6° | 0.2° |
| C26 | C25 | C24 | H9 | 179.4° | 180.0° |
| C21 | C22 | C23 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.9° | 0.0° |
| C22 | C21 | C5 | H3 | 97.9° | 0.5° |
| C22 | C21 | C26 | H10 | 178.6° | 179.7° |
| C21 | C22 | C23 | H23 | 179.1° | 179.9° |
| C25 | C24 | C23 | C22 | 0.6° | 0.2° |
| C25 | C24 | C23 | H9 | 180.0° | 179.8° |
| C24 | C25 | C26 | H10 | 178.9° | 180.0° |
| C25 | C24 | C23 | H23 | 179.4° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H9 | 179.4° | 180.0° |
| C24 | C23 | C22 | H8 | 179.1° | 180.0° |
| C23 | C24 | C25 | H24 | 179.4° | 179.8° |
| H1 | C4 | C5 | H3 | 72.3° | 54.7° |
| H1 | C4 | C3 | H15 | 56.0° | 61.3° |
| H1 | C4 | C3 | H16 | 63.1° | 58.7° |
| H2 | C4 | C5 | H3 | 47.0° | 174.7° |
| H2 | C4 | C3 | H15 | 175.3° | 178.6° |
| H2 | C4 | C3 | H16 | 56.2° | 61.4° |
| H4 | C7 | C2 | H14 | 71.8° | 174.8° |
| H5 | C7 | C2 | H14 | 47.9° | 54.4° |
| H8 | C22 | C23 | H23 | 0.9° | 0.1° |
| H9 | C24 | C23 | H23 | 0.5° | 0.1° |
| H9 | C24 | C25 | H24 | 0.6° | 0.0° |
| H10 | C26 | C25 | H24 | 1.1° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H14 | 62.4° | 179.9° |
| H12 | C1 | C2 | H14 | 57.6° | 59.9° |
| H13 | C1 | C2 | H14 | 177.6° | 60.0° |
| H14 | C2 | C3 | H15 | 51.8° | 178.7° |
| H14 | C2 | C3 | H16 | 67.3° | 61.5° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
