A1AEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C4 | C3 | sing | 1.51Å | 1.39Å | |
| C5 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.39Å | 1.34Å | |
| N | C | sing | 1.47Å | 1.49Å | |
| C12 | N4 | sing | 1.47Å | 1.45Å | |
| C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N4 | sing | 1.47Å | 1.44Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C11 | sing | 1.47Å | 1.44Å | |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.36Å | |
| N3 | C6 | sing | 1.40Å | 1.32Å | |
| C6 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C17 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | O | sing | 1.36Å | 1.39Å | |
| C9 | O | sing | 1.43Å | 1.41Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C15 | O2 | sing | 1.36Å | 1.41Å | |
| O2 | C16 | sing | 1.43Å | 1.44Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| N | H25 | sing | 0.97Å | 1.00Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C | H27 | sing | 1.09Å | 1.10Å | |
| C | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 86.2° | 83.6° |
| C13 | C12 | N4 | 91.0° | 88.0° |
| C12 | C13 | H3 | 114.9° | 114.2° |
| C12 | C13 | H4 | 114.9° | 114.1° |
| C13 | C12 | H5 | 113.9° | 113.4° |
| C13 | C12 | H6 | 113.9° | 113.5° |
| C13 | C14 | N4 | 89.4° | 87.9° |
| C13 | C14 | H1 | 114.2° | 113.5° |
| C13 | C14 | H2 | 114.2° | 113.5° |
| C14 | C13 | H3 | 114.9° | 114.2° |
| C14 | C13 | H4 | 115.0° | 114.1° |
| C4 | C3 | C5 | 119.6° | 120.4° |
| C4 | C3 | N2 | 121.0° | 120.3° |
| C3 | C4 | H21 | 109.5° | 109.5° |
| C3 | C4 | H22 | 109.5° | 109.4° |
| C3 | C4 | H23 | 109.5° | 109.4° |
| C3 | C5 | C1 | 119.3° | 118.5° |
| C5 | C3 | N2 | 119.4° | 119.3° |
| C3 | C5 | H24 | 120.4° | 120.7° |
| C5 | C1 | N | 118.4° | 120.5° |
| C5 | C1 | N1 | 119.7° | 119.0° |
| C1 | C5 | H24 | 120.3° | 120.8° |
| C1 | N | C | 118.6° | 120.0° |
| N | C1 | N1 | 121.9° | 120.5° |
| C1 | N | H25 | 107.2° | 119.9° |
| C | N | H25 | 107.1° | 120.0° |
| N | C | H26 | 109.5° | 109.5° |
| N | C | H27 | 109.5° | 109.4° |
| N | C | H28 | 109.5° | 109.5° |
| C12 | N4 | C14 | 90.1° | 87.9° |
| C12 | N4 | C11 | 111.9° | 111.0° |
| N4 | C12 | H5 | 113.9° | 113.5° |
| N4 | C12 | H6 | 113.9° | 113.5° |
| C3 | N2 | C2 | 120.9° | 120.9° |
| C14 | N4 | C11 | 106.6° | 111.0° |
| N4 | C14 | H1 | 114.3° | 113.5° |
| N4 | C14 | H2 | 114.2° | 113.5° |
| C1 | N1 | C2 | 121.0° | 120.6° |
| N4 | C11 | C10 | 113.8° | 109.5° |
| N4 | C11 | H8 | 108.4° | 109.4° |
| N4 | C11 | H9 | 108.4° | 109.5° |
| N1 | C2 | N2 | 119.6° | 121.6° |
| N1 | C2 | N3 | 126.6° | 119.2° |
| N2 | C2 | N3 | 113.8° | 119.2° |
| C2 | N3 | C6 | 125.9° | 120.0° |
| C2 | N3 | H20 | 117.0° | 119.9° |
| N3 | C6 | C18 | 126.2° | 120.0° |
| N3 | C6 | C7 | 114.7° | 120.0° |
| C6 | N3 | H20 | 117.1° | 120.0° |
| C18 | C6 | C7 | 119.1° | 120.0° |
| C6 | C18 | C17 | 120.1° | 120.0° |
| C6 | C18 | H19 | 119.9° | 120.0° |
| C6 | C7 | C8 | 121.1° | 119.9° |
| C6 | C7 | H14 | 119.5° | 120.1° |
| C18 | C17 | C15 | 120.2° | 120.0° |
| C18 | C17 | H18 | 119.9° | 119.9° |
| C17 | C18 | H19 | 119.9° | 120.0° |
| C7 | C8 | C15 | 120.2° | 119.9° |
| C7 | C8 | O | 126.0° | 120.1° |
| C8 | C7 | H14 | 119.5° | 120.0° |
| C11 | C10 | C9 | 118.6° | 109.4° |
| C11 | C10 | O1 | 110.4° | 109.5° |
| C10 | C11 | H8 | 108.4° | 109.5° |
| C10 | C11 | H9 | 108.4° | 109.5° |
| C11 | C10 | H10 | 106.6° | 109.5° |
| C17 | C15 | C8 | 119.3° | 120.0° |
| C17 | C15 | O2 | 127.6° | 119.9° |
| C15 | C17 | H18 | 119.9° | 120.0° |
| C15 | C8 | O | 113.8° | 120.0° |
| C8 | C15 | O2 | 113.1° | 120.0° |
| C8 | O | C9 | 114.4° | 117.0° |
| O | C9 | C10 | 108.2° | 109.4° |
| O | C9 | H12 | 109.8° | 109.5° |
| O | C9 | H13 | 109.8° | 109.5° |
| C9 | C10 | O1 | 105.7° | 109.5° |
| C9 | C10 | H10 | 107.0° | 109.5° |
| C10 | C9 | H12 | 109.8° | 109.5° |
| C10 | C9 | H13 | 109.8° | 109.4° |
| O1 | C10 | H10 | 108.1° | 109.5° |
| C10 | O1 | H11 | 109.5° | 114.0° |
| C15 | O2 | C16 | 118.1° | 117.0° |
| O2 | C16 | H15 | 109.5° | 109.5° |
| O2 | C16 | H16 | 109.5° | 109.4° |
| O2 | C16 | H17 | 109.5° | 109.5° |
| H1 | C14 | H2 | 109.5° | 112.8° |
| H3 | C13 | H4 | 109.5° | 113.4° |
| H5 | C12 | H6 | 109.5° | 112.8° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.6° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H17 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H21 | C4 | H22 | 109.4° | 109.5° |
| H21 | C4 | H23 | 109.5° | 109.5° |
| H22 | C4 | H23 | 109.5° | 109.4° |
| H26 | C | H27 | 109.5° | 109.4° |
| H26 | C | H28 | 109.4° | 109.5° |
| H27 | C | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H3 | 115.8° | 113.7° |
| C12 | C13 | C14 | H4 | 115.8° | 113.6° |
| C13 | C12 | N4 | H5 | 116.8° | 114.7° |
| C13 | C12 | N4 | H6 | 116.7° | 114.8° |
| C12 | C13 | C14 | N4 | 13.6° | 26.0° |
| C13 | C12 | N4 | C11 | 122.2° | 138.7° |
| C12 | C13 | C14 | H1 | 130.0° | 140.7° |
| C12 | C13 | C14 | H2 | 102.9° | 88.8° |
| C12 | C13 | H3 | H4 | 131.1° | 133.1° |
| C13 | C12 | H5 | H6 | 128.7° | 130.8° |
| C13 | C14 | N4 | H1 | 116.4° | 114.7° |
| C13 | C14 | N4 | H2 | 116.4° | 114.8° |
| C13 | C14 | N4 | C11 | 126.7° | 138.7° |
| C13 | C14 | H1 | H2 | 129.5° | 130.9° |
| C14 | C13 | H3 | H4 | 131.1° | 133.0° |
| C14 | C13 | C12 | H5 | 103.4° | 88.8° |
| C14 | C13 | C12 | H6 | 130.1° | 140.8° |
| C4 | C3 | C5 | N2 | 180.0° | 179.9° |
| C4 | C3 | C5 | C1 | 179.5° | 179.8° |
| C4 | C3 | N2 | C2 | 178.5° | 180.0° |
| C3 | C4 | H21 | H22 | 120.0° | 120.0° |
| C3 | C4 | H21 | H23 | 120.0° | 120.0° |
| C3 | C4 | H22 | H23 | 120.0° | 119.9° |
| C4 | C3 | C5 | H24 | 0.5° | 0.1° |
| C3 | C5 | C1 | H24 | 180.0° | 179.7° |
| C3 | C5 | C1 | N | 178.6° | 180.0° |
| C3 | C5 | C1 | N1 | 1.4° | 0.3° |
| C5 | C3 | N2 | C2 | 1.5° | 0.1° |
| C5 | C3 | C4 | H21 | 179.9° | 90.0° |
| C5 | C3 | C4 | H22 | 59.9° | 30.1° |
| C5 | C3 | C4 | H23 | 60.0° | 150.0° |
| C5 | C1 | N | N1 | 180.0° | 179.7° |
| C5 | C1 | N | C | 176.5° | 0.0° |
| C1 | C5 | C3 | N2 | 0.5° | 0.3° |
| C5 | C1 | N1 | C2 | 2.4° | 0.0° |
| C5 | C1 | N | H25 | 62.2° | 180.0° |
| C1 | N | C | H25 | 121.3° | 180.0° |
| N | C1 | N1 | C2 | 177.6° | 179.7° |
| N | C1 | C5 | H24 | 1.5° | 0.3° |
| C1 | N | C | H26 | 180.0° | 180.0° |
| C1 | N | C | H27 | 60.0° | 60.1° |
| C1 | N | C | H28 | 60.0° | 60.0° |
| C | N | C1 | N1 | 3.5° | 179.7° |
| N | C | H26 | H27 | 120.0° | 119.9° |
| N | C | H26 | H28 | 120.0° | 120.1° |
| N | C | H27 | H28 | 120.0° | 120.0° |
| C12 | N4 | C14 | C11 | 113.0° | 111.7° |
| C12 | N4 | C11 | C10 | 86.4° | 94.0° |
| C12 | N4 | C14 | H1 | 130.1° | 141.7° |
| C12 | N4 | C14 | H2 | 102.8° | 87.8° |
| N4 | C12 | C13 | H3 | 102.4° | 139.6° |
| N4 | C12 | C13 | H4 | 129.2° | 87.6° |
| N4 | C12 | H5 | H6 | 128.7° | 130.8° |
| C12 | N4 | C11 | H8 | 153.0° | 146.0° |
| C12 | N4 | C11 | H9 | 34.3° | 26.0° |
| C3 | N2 | C2 | N1 | 0.5° | 0.2° |
| C3 | N2 | C2 | N3 | 179.8° | 180.0° |
| N2 | C3 | C4 | H21 | 0.0° | 89.9° |
| N2 | C3 | C4 | H22 | 120.0° | 150.0° |
| N2 | C3 | C4 | H23 | 120.0° | 30.1° |
| N2 | C3 | C5 | H24 | 179.5° | 180.0° |
| C14 | N4 | C11 | C10 | 176.6° | 170.0° |
| N4 | C14 | H1 | H2 | 129.5° | 130.8° |
| N4 | C14 | C13 | H3 | 102.2° | 139.7° |
| N4 | C14 | C13 | H4 | 129.3° | 87.6° |
| C14 | N4 | C12 | H5 | 102.6° | 87.8° |
| C14 | N4 | C12 | H6 | 130.9° | 141.8° |
| C14 | N4 | C11 | H8 | 56.0° | 50.0° |
| C14 | N4 | C11 | H9 | 62.8° | 70.0° |
| C1 | N1 | C2 | N2 | 1.4° | 0.2° |
| C1 | N1 | C2 | N3 | 178.2° | 180.0° |
| N1 | C1 | C5 | H24 | 178.6° | 180.0° |
| N1 | C1 | N | H25 | 117.8° | 0.3° |
| N4 | C11 | C10 | H8 | 120.7° | 120.0° |
| N4 | C11 | C10 | H9 | 120.6° | 120.0° |
| N4 | C11 | C10 | C9 | 60.7° | 175.0° |
| N4 | C11 | C10 | O1 | 61.4° | 65.0° |
| C11 | N4 | C14 | H1 | 116.9° | 106.6° |
| C11 | N4 | C14 | H2 | 10.2° | 23.9° |
| C11 | N4 | C12 | H5 | 5.4° | 24.0° |
| C11 | N4 | C12 | H6 | 121.1° | 106.5° |
| N4 | C11 | H8 | H9 | 118.1° | 120.0° |
| N4 | C11 | C10 | H10 | 178.6° | 55.0° |
| N1 | C2 | N2 | N3 | 179.7° | 179.8° |
| N1 | C2 | N3 | C6 | 2.6° | 5.5° |
| N1 | C2 | N3 | H20 | 177.4° | 174.5° |
| N2 | C2 | N3 | C6 | 177.8° | 174.7° |
| N2 | C2 | N3 | H20 | 2.3° | 5.3° |
| C2 | N3 | C6 | H20 | 180.0° | 180.0° |
| C2 | N3 | C6 | C18 | 13.3° | 146.6° |
| C2 | N3 | C6 | C7 | 169.8° | 34.2° |
| N3 | C6 | C18 | C7 | 176.8° | 179.2° |
| N3 | C6 | C18 | C17 | 179.3° | 180.0° |
| N3 | C6 | C7 | C8 | 180.0° | 179.8° |
| N3 | C6 | C7 | H14 | 0.0° | 0.3° |
| N3 | C6 | C18 | H19 | 0.7° | 0.5° |
| C6 | C18 | C17 | H19 | 180.0° | 179.5° |
| C18 | C6 | C7 | C8 | 2.9° | 0.6° |
| C6 | C18 | C17 | C15 | 0.9° | 0.5° |
| C18 | C6 | C7 | H14 | 177.1° | 179.5° |
| C6 | C18 | C17 | H18 | 179.1° | 179.5° |
| C18 | C6 | N3 | H20 | 166.7° | 33.4° |
| C7 | C6 | C18 | C17 | 2.5° | 0.8° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | C15 | 1.6° | 0.1° |
| C6 | C7 | C8 | O | 177.9° | 179.7° |
| C7 | C6 | C18 | H19 | 177.5° | 179.7° |
| C7 | C6 | N3 | H20 | 10.2° | 145.8° |
| C18 | C17 | C15 | H18 | 180.0° | 180.0° |
| C18 | C17 | C15 | C8 | 0.5° | 0.1° |
| C18 | C17 | C15 | O2 | 178.5° | 180.0° |
| C7 | C8 | C15 | C17 | 0.1° | 0.2° |
| C7 | C8 | C15 | O | 179.5° | 179.8° |
| C7 | C8 | O | C9 | 5.8° | 0.2° |
| C7 | C8 | C15 | O2 | 178.5° | 179.8° |
| C11 | C10 | C9 | O | 50.0° | 175.0° |
| C11 | C10 | C9 | O1 | 124.4° | 120.0° |
| C11 | C10 | C9 | H10 | 120.5° | 120.0° |
| C11 | C10 | O1 | H10 | 116.3° | 120.0° |
| C10 | C11 | H8 | H9 | 118.0° | 120.1° |
| C11 | C10 | O1 | H11 | 180.0° | 60.0° |
| C11 | C10 | C9 | H12 | 69.8° | 65.0° |
| C11 | C10 | C9 | H13 | 169.8° | 55.0° |
| C17 | C15 | C8 | O2 | 178.3° | 180.0° |
| C17 | C15 | C8 | O | 179.7° | 180.0° |
| C17 | C15 | O2 | C16 | 0.3° | 0.0° |
| C15 | C17 | C18 | H19 | 179.2° | 180.0° |
| C15 | C8 | O | C9 | 173.7° | 180.0° |
| C8 | C15 | O2 | C16 | 178.5° | 180.0° |
| C15 | C8 | C7 | H14 | 178.5° | 180.0° |
| C8 | C15 | C17 | H18 | 179.5° | 180.0° |
| C8 | O | C9 | C10 | 177.1° | 180.0° |
| O | C8 | C15 | O2 | 2.0° | 0.0° |
| C8 | O | C9 | H12 | 63.1° | 60.0° |
| C8 | O | C9 | H13 | 57.3° | 60.1° |
| O | C8 | C7 | H14 | 2.1° | 0.3° |
| O | C9 | C10 | H12 | 119.8° | 120.0° |
| O | C9 | C10 | H13 | 119.8° | 119.9° |
| O | C9 | C10 | O1 | 174.4° | 65.0° |
| O | C9 | C10 | H10 | 70.5° | 55.0° |
| O | C9 | H12 | H13 | 120.6° | 120.0° |
| C9 | C10 | O1 | H10 | 114.3° | 120.0° |
| C9 | C10 | C11 | H8 | 60.0° | 65.0° |
| C9 | C10 | C11 | H9 | 178.7° | 55.0° |
| C9 | C10 | O1 | H11 | 50.6° | 59.9° |
| C10 | C9 | H12 | H13 | 120.6° | 120.0° |
| O1 | C10 | C11 | H8 | 178.0° | 55.0° |
| O1 | C10 | C11 | H9 | 59.2° | 175.0° |
| O1 | C10 | C9 | H12 | 54.6° | 54.9° |
| O1 | C10 | C9 | H13 | 65.8° | 175.0° |
| C15 | O2 | C16 | H15 | 180.0° | 180.0° |
| C15 | O2 | C16 | H16 | 60.0° | 60.0° |
| C15 | O2 | C16 | H17 | 60.0° | 60.0° |
| O2 | C15 | C17 | H18 | 1.5° | 0.0° |
| O2 | C16 | H15 | H16 | 120.0° | 119.9° |
| O2 | C16 | H15 | H17 | 120.0° | 120.0° |
| O2 | C16 | H16 | H17 | 120.0° | 120.0° |
| H1 | C14 | C13 | H3 | 14.3° | 105.6° |
| H1 | C14 | C13 | H4 | 114.2° | 27.1° |
| H2 | C14 | C13 | H3 | 141.4° | 24.9° |
| H2 | C14 | C13 | H4 | 12.9° | 157.6° |
| H3 | C13 | C12 | H5 | 140.8° | 24.9° |
| H3 | C13 | C12 | H6 | 14.3° | 105.5° |
| H4 | C13 | C12 | H5 | 12.4° | 157.6° |
| H4 | C13 | C12 | H6 | 114.1° | 27.2° |
| H8 | C11 | C10 | H10 | 60.7° | 175.0° |
| H9 | C11 | C10 | H10 | 58.0° | 65.0° |
| H10 | C10 | O1 | H11 | 63.7° | 180.0° |
| H10 | C10 | C9 | H12 | 169.7° | 175.0° |
| H10 | C10 | C9 | H13 | 49.3° | 64.9° |
| H15 | C16 | H16 | H17 | 119.9° | 120.0° |
| H18 | C17 | C18 | H19 | 0.8° | 0.0° |
| H21 | C4 | H22 | H23 | 120.0° | 120.0° |
| H25 | N | C | H26 | 58.7° | 0.1° |
| H25 | N | C | H27 | 178.7° | 120.0° |
| H25 | N | C | H28 | 61.3° | 120.0° |
| H26 | C | H27 | H28 | 120.0° | 120.1° |
