A1A8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.63Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C14 | sing | 1.53Å | 1.58Å | |
| C6 | N1 | sing | 1.47Å | 1.52Å | |
| C14 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C8 | sing | 1.38Å | 1.47Å | |
| C8 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.40Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 110.0° | 109.5° |
| C1 | C2 | C3 | 109.0° | 109.5° |
| C1 | C2 | C14 | 111.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| O1 | C7 | C6 | 111.0° | 109.4° |
| O1 | C7 | H13 | 109.1° | 109.5° |
| O1 | C7 | H12 | 109.1° | 109.5° |
| C7 | O1 | H14 | 109.5° | 114.0° |
| C7 | C6 | C5 | 109.3° | 109.5° |
| C7 | C6 | N1 | 111.2° | 109.5° |
| C7 | C6 | H1 | 107.4° | 109.4° |
| C6 | C7 | H13 | 109.1° | 109.5° |
| C6 | C7 | H12 | 109.1° | 109.5° |
| C4 | C5 | C6 | 113.1° | 109.3° |
| C5 | C4 | C2 | 110.0° | 109.1° |
| C5 | C4 | H9 | 109.3° | 109.5° |
| C5 | C4 | H8 | 109.3° | 109.6° |
| C4 | C5 | H10 | 108.6° | 109.5° |
| C4 | C5 | H11 | 108.6° | 109.5° |
| C5 | C6 | N1 | 112.0° | 109.6° |
| C6 | C5 | H10 | 108.5° | 109.6° |
| C6 | C5 | H11 | 108.6° | 109.5° |
| C5 | C6 | H1 | 108.1° | 109.5° |
| C4 | C2 | C3 | 111.3° | 109.5° |
| C4 | C2 | C14 | 106.8° | 109.3° |
| C2 | C4 | H9 | 109.3° | 109.5° |
| C2 | C4 | H8 | 109.4° | 109.5° |
| C3 | C2 | C14 | 108.7° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C14 | N1 | 117.2° | 109.5° |
| C2 | C14 | H19 | 107.5° | 109.5° |
| C2 | C14 | H20 | 107.5° | 109.5° |
| C6 | N1 | C14 | 118.3° | 111.2° |
| C6 | N1 | C8 | 119.2° | 111.0° |
| N1 | C6 | H1 | 108.7° | 109.4° |
| C14 | N1 | C8 | 115.4° | 111.0° |
| N1 | C14 | H19 | 107.5° | 109.5° |
| N1 | C14 | H20 | 107.5° | 109.4° |
| N1 | C8 | C11 | 122.6° | 120.9° |
| N1 | C8 | N2 | 119.6° | 120.8° |
| C11 | C8 | N2 | 117.8° | 118.3° |
| C8 | C11 | C12 | 140.3° | 135.1° |
| C8 | C11 | C10 | 115.0° | 118.7° |
| C8 | N2 | C9 | 121.0° | 121.0° |
| C11 | C12 | C13 | 107.8° | 106.9° |
| C12 | C11 | C10 | 104.7° | 106.2° |
| C11 | C12 | H16 | 126.1° | 126.6° |
| C12 | C13 | N4 | 106.8° | 109.8° |
| C13 | C12 | H16 | 126.1° | 126.6° |
| C12 | C13 | H17 | 126.6° | 125.2° |
| C11 | C10 | N4 | 106.1° | 107.2° |
| C11 | C10 | N3 | 127.0° | 118.5° |
| N2 | C9 | N3 | 126.0° | 122.8° |
| N2 | C9 | H15 | 117.0° | 118.6° |
| C13 | N4 | C10 | 114.6° | 110.1° |
| N4 | C13 | H17 | 126.6° | 125.1° |
| C13 | N4 | H18 | 122.7° | 125.0° |
| C9 | N3 | C10 | 113.2° | 120.7° |
| N3 | C9 | H15 | 117.0° | 118.6° |
| N4 | C10 | N3 | 127.0° | 134.3° |
| C10 | N4 | H18 | 122.7° | 125.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.4° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.4° | 109.5° |
| H13 | C7 | H12 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | C5 | 58.0° | 62.3° |
| C1 | C2 | C4 | C3 | 120.9° | 120.1° |
| C1 | C2 | C4 | C14 | 120.7° | 119.9° |
| C1 | C2 | C3 | C14 | 121.2° | 120.1° |
| C1 | C2 | C14 | N1 | 102.9° | 60.8° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.1° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C1 | C2 | C4 | H9 | 62.1° | 177.8° |
| C1 | C2 | C4 | H8 | 178.1° | 57.7° |
| C1 | C2 | C14 | H19 | 18.2° | 59.3° |
| C1 | C2 | C14 | H20 | 136.0° | 179.2° |
| O1 | C7 | C6 | H13 | 120.3° | 120.0° |
| O1 | C7 | C6 | H12 | 120.2° | 120.0° |
| O1 | C7 | C6 | C5 | 117.4° | 55.8° |
| O1 | C7 | C6 | N1 | 6.8° | 64.3° |
| O1 | C7 | C6 | H1 | 125.6° | 175.8° |
| O1 | C7 | H13 | H12 | 119.3° | 120.0° |
| C7 | C6 | C5 | C4 | 133.5° | 179.2° |
| C7 | C6 | C5 | N1 | 123.7° | 120.0° |
| C7 | C6 | C5 | H1 | 116.6° | 119.9° |
| C7 | C6 | N1 | H1 | 118.1° | 119.9° |
| C7 | C6 | N1 | C14 | 86.3° | 178.2° |
| C7 | C6 | N1 | C8 | 124.4° | 54.1° |
| C7 | C6 | C5 | H10 | 105.9° | 60.8° |
| C7 | C6 | C5 | H11 | 13.0° | 59.3° |
| C6 | C7 | H13 | H12 | 119.3° | 120.0° |
| C6 | C7 | O1 | H14 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 120.6° | 119.9° |
| C4 | C5 | C6 | H11 | 120.6° | 119.9° |
| C5 | C4 | C2 | H9 | 120.1° | 119.9° |
| C5 | C4 | C2 | H8 | 120.1° | 120.0° |
| C5 | C4 | C2 | C3 | 178.8° | 177.6° |
| C5 | C4 | C2 | C14 | 62.7° | 57.6° |
| C4 | C5 | C6 | N1 | 9.8° | 59.2° |
| C5 | C4 | H9 | H8 | 119.7° | 120.2° |
| C4 | C5 | H10 | H11 | 118.4° | 120.0° |
| C4 | C5 | C6 | H1 | 109.9° | 60.8° |
| C6 | C5 | C4 | C2 | 61.0° | 57.7° |
| C5 | C6 | N1 | H1 | 119.3° | 120.0° |
| C5 | C6 | N1 | C14 | 36.3° | 61.7° |
| C5 | C6 | N1 | C8 | 113.0° | 174.2° |
| C6 | C5 | C4 | H9 | 179.0° | 62.2° |
| C6 | C5 | C4 | H8 | 59.1° | 177.6° |
| C6 | C5 | H10 | H11 | 118.3° | 120.1° |
| C5 | C6 | C7 | H13 | 2.9° | 175.8° |
| C5 | C6 | C7 | H12 | 122.4° | 64.2° |
| C4 | C2 | C3 | C14 | 117.4° | 119.8° |
| C4 | C2 | C14 | N1 | 17.1° | 59.2° |
| C4 | C2 | C1 | H3 | 180.0° | 60.0° |
| C4 | C2 | C1 | H4 | 60.0° | 180.0° |
| C4 | C2 | C1 | H2 | 60.0° | 60.0° |
| C4 | C2 | C3 | H6 | 58.5° | 60.0° |
| C4 | C2 | C3 | H7 | 178.5° | 59.9° |
| C4 | C2 | C3 | H5 | 61.5° | 179.9° |
| C2 | C4 | H9 | H8 | 119.8° | 120.1° |
| C2 | C4 | C5 | H10 | 178.5° | 177.7° |
| C2 | C4 | C5 | H11 | 59.6° | 62.3° |
| C4 | C2 | C14 | H19 | 138.2° | 179.2° |
| C4 | C2 | C14 | H20 | 104.1° | 60.8° |
| C3 | C2 | C14 | N1 | 137.2° | 179.1° |
| C3 | C2 | C1 | H3 | 57.7° | 60.1° |
| C3 | C2 | C1 | H4 | 177.7° | 59.9° |
| C3 | C2 | C1 | H2 | 62.3° | 179.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.1° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C3 | C2 | C4 | H9 | 58.8° | 57.7° |
| C3 | C2 | C4 | H8 | 61.1° | 62.4° |
| C3 | C2 | C14 | H19 | 101.7° | 60.8° |
| C3 | C2 | C14 | H20 | 16.1° | 59.1° |
| C2 | C14 | N1 | C6 | 32.9° | 61.7° |
| C2 | C14 | N1 | H19 | 121.1° | 120.1° |
| C2 | C14 | N1 | H20 | 121.1° | 120.0° |
| C2 | C14 | N1 | C8 | 117.4° | 174.1° |
| C14 | C2 | C1 | H3 | 62.0° | 179.8° |
| C14 | C2 | C1 | H4 | 58.0° | 60.2° |
| C14 | C2 | C1 | H2 | 178.0° | 59.8° |
| C14 | C2 | C3 | H6 | 58.8° | 179.9° |
| C14 | C2 | C3 | H7 | 61.1° | 59.9° |
| C14 | C2 | C3 | H5 | 178.8° | 60.1° |
| C14 | C2 | C4 | H9 | 177.2° | 62.3° |
| C14 | C2 | C4 | H8 | 57.4° | 177.6° |
| C2 | C14 | H19 | H20 | 116.5° | 120.0° |
| C6 | N1 | C14 | C8 | 150.4° | 124.1° |
| C6 | N1 | C8 | C11 | 138.2° | 122.2° |
| C6 | N1 | C8 | N2 | 43.1° | 57.6° |
| N1 | C6 | C5 | H10 | 130.4° | 179.1° |
| N1 | C6 | C5 | H11 | 110.7° | 60.8° |
| N1 | C6 | C7 | H13 | 127.1° | 55.7° |
| N1 | C6 | C7 | H12 | 113.5° | 175.7° |
| C6 | N1 | C14 | H19 | 88.2° | 178.2° |
| C6 | N1 | C14 | H20 | 154.1° | 58.3° |
| C14 | N1 | C8 | C11 | 71.8° | 113.6° |
| C14 | N1 | C8 | N2 | 106.9° | 66.7° |
| C14 | N1 | C6 | H1 | 155.6° | 58.3° |
| N1 | C14 | H19 | H20 | 116.5° | 119.9° |
| N1 | C8 | C11 | N2 | 178.7° | 179.7° |
| N1 | C8 | C11 | C12 | 1.4° | 0.2° |
| N1 | C8 | C11 | C10 | 179.2° | 179.7° |
| N1 | C8 | N2 | C9 | 179.4° | 179.7° |
| C8 | N1 | C6 | H1 | 6.4° | 65.8° |
| C8 | N1 | C14 | H19 | 121.5° | 54.1° |
| C8 | N1 | C14 | H20 | 3.7° | 65.8° |
| C8 | C11 | C12 | C10 | 179.4° | 180.0° |
| C8 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C8 | N2 | C9 | 0.6° | 0.1° |
| C8 | C11 | C10 | N4 | 179.6° | 180.0° |
| C8 | C11 | C10 | N3 | 0.0° | 0.0° |
| C8 | C11 | C12 | H16 | 0.6° | 0.0° |
| N2 | C8 | C11 | C12 | 179.9° | 180.0° |
| N2 | C8 | C11 | C10 | 0.5° | 0.0° |
| C8 | N2 | C9 | N3 | 0.1° | 0.0° |
| C8 | N2 | C9 | H15 | 179.9° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | N4 | 0.0° | 0.0° |
| C12 | C11 | C10 | N3 | 179.5° | 180.0° |
| C11 | C12 | C13 | H17 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H18 | 179.9° | 180.0° |
| C11 | C10 | N4 | C13 | 0.1° | 0.0° |
| C11 | C10 | N3 | C9 | 0.5° | 0.0° |
| C11 | C10 | N4 | N3 | 179.5° | 179.9° |
| C10 | C11 | C12 | H16 | 179.9° | 180.0° |
| C11 | C10 | N4 | H18 | 179.9° | 180.0° |
| N2 | C9 | N3 | H15 | 180.0° | 179.9° |
| N2 | C9 | N3 | C10 | 0.4° | 0.0° |
| C13 | N4 | C10 | H18 | 180.0° | 180.0° |
| C13 | N4 | C10 | N3 | 179.6° | 179.9° |
| N4 | C13 | C12 | H16 | 179.9° | 180.0° |
| C9 | N3 | C10 | N4 | 179.9° | 180.0° |
| C10 | N4 | C13 | H17 | 179.8° | 180.0° |
| C10 | N3 | C9 | H15 | 179.5° | 179.9° |
| N3 | C10 | N4 | H18 | 0.4° | 0.1° |
| H3 | C1 | H4 | H2 | 120.0° | 120.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H9 | C4 | C5 | H10 | 58.4° | 57.8° |
| H9 | C4 | C5 | H11 | 60.5° | 177.8° |
| H8 | C4 | C5 | H10 | 61.4° | 62.4° |
| H8 | C4 | C5 | H11 | 179.7° | 57.6° |
| H10 | C5 | C6 | H1 | 10.7° | 59.1° |
| H11 | C5 | C6 | H1 | 129.6° | 179.2° |
| H1 | C6 | C7 | H13 | 114.1° | 64.2° |
| H1 | C6 | C7 | H12 | 5.4° | 55.8° |
| H13 | C7 | O1 | H14 | 59.8° | 60.0° |
| H12 | C7 | O1 | H14 | 59.7° | 60.0° |
| H16 | C12 | C13 | H17 | 0.1° | 0.0° |
| H17 | C13 | N4 | H18 | 0.1° | 0.1° |
