A1AAU
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 | 1.53Å | |
| C8 | C10 | sing | 1.49Å | 1.48Å | |
| C8 | N6 | sing | 1.35Å | 1.36Å | |
| N12 | C10 | sing | 1.35Å | 1.35Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| C7 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| N20 | C19 | sing | 1.35Å | 1.34Å | |
| C18 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.48Å | 1.47Å | |
| C19 | O21 | doub | 1.21Å | 1.22Å | |
| N6 | C5 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.31Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C22 | sing | 1.51Å | 1.52Å | |
| C27 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | 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 | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å | |
| N20 | H19 | sing | 0.97Å | 1.00Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C10 | 117.2° | 120.0° |
| O9 | C8 | N6 | 122.8° | 120.0° |
| C1 | C2 | C7 | 109.1° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 108.1° | 109.5° |
| C10 | C8 | N6 | 120.0° | 120.0° |
| C8 | C10 | N12 | 116.5° | 120.0° |
| C8 | C10 | O11 | 118.2° | 120.0° |
| C8 | N6 | C7 | 120.9° | 120.6° |
| C8 | N6 | C5 | 121.4° | 120.6° |
| C10 | N12 | C13 | 127.3° | 120.0° |
| N12 | C10 | O11 | 125.3° | 120.0° |
| C10 | N12 | H6 | 116.3° | 120.0° |
| N12 | C13 | C18 | 115.5° | 120.4° |
| N12 | C13 | C14 | 126.8° | 120.4° |
| C13 | N12 | H6 | 116.4° | 120.0° |
| C2 | C7 | N6 | 111.1° | 108.8° |
| C7 | C2 | C3 | 110.9° | 109.3° |
| C2 | C7 | H4 | 109.1° | 109.6° |
| C2 | C7 | H5 | 109.1° | 109.6° |
| C7 | C2 | H12 | 108.2° | 109.5° |
| C7 | N6 | C5 | 117.7° | 118.8° |
| N6 | C7 | H4 | 109.1° | 109.5° |
| N6 | C7 | H5 | 109.1° | 109.6° |
| N20 | C19 | C17 | 120.5° | 120.0° |
| N20 | C19 | O21 | 121.2° | 120.0° |
| C19 | N20 | H18 | 120.0° | 120.0° |
| C19 | N20 | H19 | 120.0° | 120.0° |
| C13 | C18 | C17 | 119.2° | 118.2° |
| C18 | C13 | C14 | 117.7° | 119.2° |
| C13 | C18 | H17 | 120.4° | 120.9° |
| C18 | C17 | C19 | 116.1° | 120.5° |
| C18 | C17 | C16 | 120.1° | 119.0° |
| C17 | C18 | H17 | 120.4° | 120.9° |
| C13 | C14 | N15 | 121.2° | 120.9° |
| C13 | C14 | H15 | 119.4° | 119.5° |
| C2 | C3 | C4 | 111.2° | 109.5° |
| C3 | C2 | H12 | 108.1° | 109.5° |
| C2 | C3 | H13 | 109.0° | 109.4° |
| C2 | C3 | H14 | 109.0° | 109.5° |
| C17 | C19 | O21 | 118.3° | 120.0° |
| C19 | C17 | C16 | 123.9° | 120.5° |
| N6 | C5 | C4 | 107.1° | 108.8° |
| N6 | C5 | C22 | 109.0° | 109.6° |
| N6 | C5 | H3 | 108.7° | 109.7° |
| C17 | C16 | N15 | 119.0° | 120.7° |
| C17 | C16 | H16 | 120.5° | 119.7° |
| C14 | N15 | C16 | 122.9° | 122.0° |
| N15 | C14 | H15 | 119.4° | 119.5° |
| N15 | C16 | H16 | 120.5° | 119.6° |
| C3 | C4 | C5 | 111.6° | 109.4° |
| C3 | C4 | H1 | 108.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H13 | 109.1° | 109.4° |
| C4 | C3 | H14 | 109.0° | 109.5° |
| C4 | C5 | C22 | 115.7° | 109.6° |
| C5 | C4 | H1 | 108.9° | 109.5° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 108.0° | 109.6° |
| C5 | C22 | C27 | 118.2° | 120.0° |
| C5 | C22 | C23 | 123.4° | 120.0° |
| C22 | C5 | H3 | 108.2° | 109.6° |
| C22 | C27 | C26 | 121.3° | 120.0° |
| C27 | C22 | C23 | 118.4° | 120.0° |
| C22 | C27 | H22 | 119.3° | 120.0° |
| C27 | C26 | C25 | 119.5° | 120.0° |
| C27 | C26 | H8 | 120.3° | 120.1° |
| C26 | C27 | H22 | 119.3° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | H20 | 120.0° | 119.9° |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C25 | C26 | H8 | 120.3° | 119.9° |
| C26 | C25 | H21 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| C23 | C24 | H7 | 119.6° | 120.0° |
| C24 | C23 | H20 | 120.0° | 120.1° |
| C25 | C24 | H7 | 119.6° | 119.9° |
| C24 | C25 | H21 | 120.1° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.7° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H18 | N20 | H19 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C10 | N6 | 180.0° | 180.0° |
| O9 | C8 | C10 | N12 | 84.3° | 7.5° |
| O9 | C8 | N6 | C7 | 1.5° | 173.4° |
| O9 | C8 | C10 | O11 | 96.1° | 172.5° |
| O9 | C8 | N6 | C5 | 179.5° | 6.6° |
| C1 | C2 | C7 | C3 | 124.3° | 120.0° |
| C1 | C2 | C7 | H12 | 117.4° | 120.0° |
| C1 | C2 | C7 | N6 | 74.3° | 174.6° |
| C1 | C2 | C3 | H12 | 119.2° | 120.0° |
| C1 | C2 | C3 | C4 | 69.3° | 178.7° |
| C1 | C2 | C7 | H4 | 45.9° | 54.8° |
| C1 | C2 | C7 | H5 | 165.4° | 65.6° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 170.4° | 61.3° |
| C1 | C2 | C3 | H14 | 50.9° | 58.6° |
| C8 | C10 | N12 | O11 | 179.5° | 180.0° |
| C8 | C10 | N12 | C13 | 179.8° | 173.9° |
| C10 | C8 | N6 | C7 | 178.5° | 6.6° |
| C10 | C8 | N6 | C5 | 0.5° | 173.4° |
| C8 | C10 | N12 | H6 | 0.2° | 6.1° |
| N6 | C8 | C10 | N12 | 95.7° | 172.6° |
| C8 | N6 | C7 | C2 | 127.5° | 126.4° |
| C8 | N6 | C7 | C5 | 178.0° | 180.0° |
| N6 | C8 | C10 | O11 | 83.8° | 7.4° |
| C8 | N6 | C5 | C4 | 125.9° | 126.4° |
| C8 | N6 | C5 | C22 | 108.2° | 6.6° |
| C8 | N6 | C5 | H3 | 9.5° | 113.7° |
| C8 | N6 | C7 | H4 | 7.3° | 113.8° |
| C8 | N6 | C7 | H5 | 112.2° | 6.6° |
| C10 | N12 | C13 | H6 | 180.0° | 180.0° |
| C10 | N12 | C13 | C18 | 171.5° | 32.0° |
| C10 | N12 | C13 | C14 | 9.5° | 148.4° |
| C13 | N12 | C10 | O11 | 0.7° | 6.1° |
| N12 | C13 | C18 | C14 | 179.1° | 179.7° |
| N12 | C13 | C18 | C17 | 179.4° | 179.8° |
| N12 | C13 | C14 | N15 | 179.2° | 180.0° |
| N12 | C13 | C14 | H15 | 0.8° | 0.0° |
| N12 | C13 | C18 | H17 | 0.6° | 0.0° |
| C2 | C7 | N6 | H4 | 120.3° | 119.8° |
| C2 | C7 | N6 | H5 | 120.3° | 119.8° |
| C7 | C2 | C3 | H12 | 118.4° | 120.0° |
| C2 | C7 | N6 | C5 | 54.4° | 53.6° |
| C7 | C2 | C3 | C4 | 53.1° | 61.3° |
| C2 | C7 | H4 | H5 | 119.3° | 120.4° |
| C7 | C2 | C1 | H9 | 180.0° | 60.1° |
| C7 | C2 | C1 | H10 | 60.0° | 180.0° |
| C7 | C2 | C1 | H11 | 60.0° | 60.0° |
| C7 | C2 | C3 | H13 | 67.2° | 58.7° |
| C7 | C2 | C3 | H14 | 173.3° | 178.6° |
| N6 | C7 | C2 | C3 | 50.0° | 54.6° |
| C7 | N6 | C5 | C4 | 56.0° | 53.6° |
| C7 | N6 | C5 | C22 | 69.8° | 173.4° |
| C7 | N6 | C5 | H3 | 172.5° | 66.3° |
| N6 | C7 | H4 | H5 | 119.2° | 120.4° |
| N6 | C7 | C2 | H12 | 168.3° | 65.4° |
| O11 | C10 | N12 | H6 | 179.3° | 173.8° |
| N20 | C19 | C17 | C18 | 148.9° | 179.8° |
| N20 | C19 | C17 | O21 | 178.4° | 179.9° |
| N20 | C19 | C17 | C16 | 30.5° | 0.1° |
| C19 | N20 | H18 | H19 | 180.0° | 180.0° |
| C13 | C18 | C17 | H17 | 180.0° | 179.8° |
| C13 | C18 | C17 | C19 | 179.7° | 179.7° |
| C13 | C18 | C17 | C16 | 0.3° | 0.4° |
| C18 | C13 | C14 | N15 | 0.1° | 0.3° |
| C18 | C13 | N12 | H6 | 8.5° | 148.1° |
| C18 | C13 | C14 | H15 | 179.8° | 179.7° |
| C17 | C18 | C13 | C14 | 0.3° | 0.5° |
| C18 | C17 | C19 | C16 | 179.4° | 179.8° |
| C18 | C17 | C19 | O21 | 29.5° | 0.2° |
| C18 | C17 | C16 | N15 | 0.2° | 0.2° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C13 | C14 | N15 | H15 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.0° | 0.1° |
| C14 | C13 | N12 | H6 | 170.5° | 31.6° |
| C14 | C13 | C18 | H17 | 179.7° | 179.7° |
| C2 | C3 | C4 | H13 | 120.2° | 120.0° |
| C2 | C3 | C4 | H14 | 120.2° | 120.1° |
| C2 | C3 | C4 | C5 | 57.2° | 61.3° |
| C2 | C3 | C4 | H1 | 177.5° | 178.7° |
| C2 | C3 | C4 | H2 | 63.2° | 58.7° |
| C3 | C2 | C7 | H4 | 170.2° | 65.1° |
| C3 | C2 | C7 | H5 | 70.3° | 174.4° |
| C3 | C2 | C1 | H9 | 56.6° | 59.8° |
| C3 | C2 | C1 | H10 | 176.6° | 60.1° |
| C3 | C2 | C1 | H11 | 63.4° | 179.9° |
| C2 | C3 | H13 | H14 | 119.2° | 120.0° |
| C19 | C17 | C16 | N15 | 179.6° | 180.0° |
| C19 | C17 | C16 | H16 | 0.4° | 0.1° |
| C19 | C17 | C18 | H17 | 0.3° | 0.1° |
| C17 | C19 | N20 | H18 | 178.4° | 0.0° |
| C17 | C19 | N20 | H19 | 1.6° | 180.0° |
| O21 | C19 | C17 | C16 | 151.1° | 180.0° |
| O21 | C19 | N20 | H18 | 0.0° | 179.9° |
| O21 | C19 | N20 | H19 | 180.0° | 0.1° |
| N6 | C5 | C4 | C3 | 55.6° | 54.6° |
| N6 | C5 | C4 | C22 | 121.7° | 119.8° |
| N6 | C5 | C4 | H3 | 117.0° | 119.9° |
| N6 | C5 | C22 | H3 | 118.0° | 120.4° |
| N6 | C5 | C22 | C27 | 44.8° | 59.9° |
| N6 | C5 | C22 | C23 | 136.4° | 119.9° |
| N6 | C5 | C4 | H1 | 175.9° | 174.6° |
| N6 | C5 | C4 | H2 | 64.7° | 65.4° |
| C5 | N6 | C7 | H4 | 174.7° | 66.2° |
| C5 | N6 | C7 | H5 | 65.8° | 173.4° |
| C17 | C16 | N15 | C14 | 0.1° | 0.0° |
| C17 | C16 | N15 | H16 | 180.0° | 179.8° |
| C16 | C17 | C18 | H17 | 179.7° | 179.8° |
| C14 | N15 | C16 | H16 | 179.9° | 179.8° |
| C16 | N15 | C14 | H15 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 120.3° | 120.0° |
| C3 | C4 | C5 | H2 | 120.3° | 120.0° |
| C3 | C4 | C5 | C22 | 66.1° | 174.4° |
| C3 | C4 | H1 | H2 | 119.0° | 120.0° |
| C3 | C4 | C5 | H3 | 172.6° | 65.3° |
| C4 | C3 | C2 | H12 | 171.5° | 58.7° |
| C4 | C3 | H13 | H14 | 119.2° | 120.0° |
| C4 | C5 | C22 | H3 | 121.2° | 120.3° |
| C4 | C5 | C22 | C27 | 165.6° | 59.4° |
| C4 | C5 | C22 | C23 | 15.7° | 120.8° |
| C5 | C4 | H1 | H2 | 119.0° | 120.1° |
| C5 | C4 | C3 | H13 | 63.1° | 58.7° |
| C5 | C4 | C3 | H14 | 177.4° | 178.6° |
| C5 | C22 | C27 | C23 | 178.8° | 179.8° |
| C5 | C22 | C27 | C26 | 179.6° | 180.0° |
| C5 | C22 | C23 | C24 | 179.8° | 180.0° |
| C22 | C5 | C4 | H1 | 54.2° | 65.6° |
| C22 | C5 | C4 | H2 | 173.6° | 54.4° |
| C5 | C22 | C23 | H20 | 0.2° | 0.0° |
| C5 | C22 | C27 | H22 | 0.4° | 0.1° |
| C22 | C27 | C26 | H22 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.1° | 0.1° |
| C27 | C22 | C23 | C24 | 1.1° | 0.2° |
| C27 | C22 | C5 | H3 | 73.2° | 179.7° |
| C22 | C27 | C26 | H8 | 179.9° | 179.8° |
| C27 | C22 | C23 | H20 | 179.0° | 179.8° |
| C26 | C27 | C22 | C23 | 0.8° | 0.2° |
| C27 | C26 | C25 | H8 | 180.0° | 179.7° |
| C27 | C26 | C25 | C24 | 0.2° | 0.3° |
| C27 | C26 | C25 | H21 | 179.8° | 179.7° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C23 | C22 | C5 | H3 | 105.6° | 0.4° |
| C22 | C23 | C24 | H7 | 179.3° | 180.0° |
| C23 | C22 | C27 | H22 | 179.2° | 179.7° |
| C26 | C25 | C24 | C23 | 0.1° | 0.3° |
| C26 | C25 | C24 | H21 | 180.0° | 179.9° |
| C26 | C25 | C24 | H7 | 179.9° | 179.7° |
| C25 | C26 | C27 | H22 | 179.9° | 180.0° |
| C23 | C24 | C25 | H7 | 180.0° | 179.9° |
| C23 | C24 | C25 | H21 | 179.9° | 179.7° |
| C24 | C25 | C26 | H8 | 179.8° | 180.0° |
| C25 | C24 | C23 | H20 | 179.3° | 180.0° |
| H1 | C4 | C5 | H3 | 67.1° | 54.7° |
| H1 | C4 | C3 | H13 | 57.2° | 61.4° |
| H1 | C4 | C3 | H14 | 62.3° | 58.6° |
| H2 | C4 | C5 | H3 | 52.3° | 174.7° |
| H2 | C4 | C3 | H13 | 176.6° | 178.6° |
| H2 | C4 | C3 | H14 | 57.1° | 61.4° |
| H4 | C7 | C2 | H12 | 71.4° | 174.9° |
| H5 | C7 | C2 | H12 | 48.1° | 54.4° |
| H7 | C24 | C23 | H20 | 0.7° | 0.0° |
| H7 | C24 | C25 | H21 | 0.1° | 0.2° |
| H8 | C26 | C25 | H21 | 0.2° | 0.0° |
| H8 | C26 | C27 | H22 | 0.1° | 0.3° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H12 | 62.6° | 179.9° |
| H10 | C1 | C2 | H12 | 57.4° | 59.9° |
| H11 | C1 | C2 | H12 | 177.4° | 60.1° |
| H12 | C2 | C3 | H13 | 51.2° | 178.7° |
| H12 | C2 | C3 | H14 | 68.3° | 61.4° |
