A1A78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C16 | C5 | sing | 1.53Å | 1.52Å | |
| C16 | C14 | sing | 1.53Å | 1.55Å | |
| O1 | C15 | sing | 1.43Å | 1.39Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C8 | sing | 1.38Å | 1.45Å | |
| C8 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 107.6° | 109.5° |
| C1 | C2 | C3 | 107.8° | 109.5° |
| C1 | C2 | C5 | 110.8° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C4 | C2 | C3 | 107.1° | 109.5° |
| C4 | C2 | C5 | 111.6° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C4 | H10 | 109.5° | 109.5° |
| C2 | C4 | H11 | 109.5° | 109.4° |
| C3 | C2 | C5 | 111.8° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C5 | C6 | 112.0° | 109.5° |
| C2 | C5 | C16 | 115.2° | 109.5° |
| C2 | C5 | H1 | 108.2° | 109.6° |
| C5 | C6 | C7 | 112.4° | 109.3° |
| C6 | C5 | C16 | 103.4° | 109.1° |
| C5 | C6 | H13 | 108.7° | 109.5° |
| C5 | C6 | H12 | 108.8° | 109.4° |
| C6 | C5 | H1 | 108.9° | 109.6° |
| C6 | C7 | N1 | 119.3° | 109.5° |
| C7 | C6 | H13 | 108.7° | 109.5° |
| C7 | C6 | H12 | 108.7° | 109.5° |
| C6 | C7 | H14 | 107.0° | 109.5° |
| C6 | C7 | H15 | 107.0° | 109.5° |
| C5 | C16 | C14 | 113.3° | 109.3° |
| C5 | C16 | H23 | 108.5° | 109.5° |
| C5 | C16 | H24 | 108.5° | 109.5° |
| C16 | C5 | H1 | 108.8° | 109.5° |
| C16 | C14 | C15 | 111.1° | 109.4° |
| C16 | C14 | N1 | 114.3° | 109.5° |
| C16 | C14 | H2 | 106.2° | 109.5° |
| C14 | C16 | H23 | 108.5° | 109.5° |
| C14 | C16 | H24 | 108.5° | 109.5° |
| O1 | C15 | C14 | 106.0° | 109.5° |
| O1 | C15 | H21 | 110.3° | 109.5° |
| O1 | C15 | H20 | 110.4° | 109.5° |
| C15 | O1 | H22 | 109.5° | 114.0° |
| C15 | C14 | N1 | 111.8° | 109.5° |
| C15 | C14 | H2 | 106.2° | 109.5° |
| C14 | C15 | H21 | 110.4° | 109.5° |
| C14 | C15 | H20 | 110.3° | 109.4° |
| C7 | N1 | C14 | 116.3° | 111.2° |
| C7 | N1 | C8 | 119.6° | 111.0° |
| N1 | C7 | H14 | 107.0° | 109.5° |
| N1 | C7 | H15 | 107.0° | 109.5° |
| C14 | N1 | C8 | 120.1° | 111.0° |
| N1 | C14 | H2 | 106.6° | 109.5° |
| N1 | C8 | N2 | 116.8° | 120.8° |
| N1 | C8 | C11 | 125.0° | 120.9° |
| N2 | C8 | C11 | 118.2° | 118.3° |
| C8 | N2 | C9 | 119.9° | 121.0° |
| C8 | C11 | C12 | 140.2° | 135.1° |
| C8 | C11 | C10 | 115.1° | 118.7° |
| C11 | C12 | C13 | 109.6° | 106.8° |
| C12 | C11 | C10 | 104.7° | 106.2° |
| C11 | C12 | H17 | 125.2° | 126.6° |
| C12 | C13 | N4 | 108.1° | 109.8° |
| C13 | C12 | H17 | 125.2° | 126.6° |
| C12 | C13 | H18 | 126.0° | 125.1° |
| N2 | C9 | N3 | 127.8° | 122.7° |
| N2 | C9 | H16 | 116.1° | 118.7° |
| C11 | C10 | N4 | 109.0° | 107.2° |
| C11 | C10 | N3 | 126.8° | 118.5° |
| C13 | N4 | C10 | 108.7° | 110.0° |
| N4 | C13 | H18 | 125.9° | 125.1° |
| C13 | N4 | H19 | 125.7° | 125.0° |
| C9 | N3 | C10 | 112.1° | 120.8° |
| N3 | C9 | H16 | 116.1° | 118.7° |
| N4 | C10 | N3 | 124.2° | 134.3° |
| C10 | N4 | H19 | 125.7° | 125.0° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H8 | C3 | H6 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H13 | C6 | H12 | 109.5° | 109.6° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H21 | C15 | H20 | 109.4° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H11 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.4° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | C3 | 115.7° | 120.0° |
| C1 | C2 | C4 | C5 | 121.7° | 120.0° |
| C1 | C2 | C3 | C5 | 122.0° | 120.1° |
| C1 | C2 | C5 | C6 | 51.9° | 59.9° |
| C1 | C2 | C5 | C16 | 65.9° | 59.7° |
| C1 | C2 | C3 | H8 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C1 | C2 | C4 | H9 | 180.0° | 60.0° |
| C1 | C2 | C4 | H10 | 60.0° | 180.0° |
| C1 | C2 | C4 | H11 | 60.0° | 60.0° |
| C1 | C2 | C5 | H1 | 172.0° | 179.8° |
| C4 | C2 | C3 | C5 | 122.5° | 120.0° |
| C4 | C2 | C5 | C6 | 171.7° | 60.1° |
| C4 | C2 | C5 | C16 | 53.9° | 179.7° |
| C4 | C2 | C3 | H8 | 64.5° | 180.0° |
| C4 | C2 | C3 | H7 | 175.5° | 60.0° |
| C4 | C2 | C3 | H6 | 55.5° | 60.0° |
| C4 | C2 | C1 | H3 | 180.0° | 60.0° |
| C4 | C2 | C1 | H5 | 60.0° | 60.0° |
| C4 | C2 | C1 | H4 | 60.0° | 180.0° |
| C2 | C4 | H9 | H10 | 120.0° | 120.0° |
| C2 | C4 | H9 | H11 | 120.0° | 120.0° |
| C2 | C4 | H10 | H11 | 120.0° | 119.9° |
| C4 | C2 | C5 | H1 | 68.2° | 60.2° |
| C3 | C2 | C5 | C6 | 68.4° | 180.0° |
| C3 | C2 | C5 | C16 | 173.7° | 60.3° |
| C2 | C3 | H8 | H7 | 120.0° | 120.0° |
| C2 | C3 | H8 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 64.8° | 60.0° |
| C3 | C2 | C1 | H5 | 175.2° | 180.0° |
| C3 | C2 | C1 | H4 | 55.2° | 60.0° |
| C3 | C2 | C4 | H9 | 64.3° | 60.0° |
| C3 | C2 | C4 | H10 | 55.7° | 60.0° |
| C3 | C2 | C4 | H11 | 175.7° | 180.0° |
| C3 | C2 | C5 | H1 | 51.7° | 59.8° |
| C2 | C5 | C6 | C16 | 124.7° | 119.9° |
| C2 | C5 | C6 | H1 | 119.7° | 120.3° |
| C2 | C5 | C6 | C7 | 174.9° | 177.5° |
| C2 | C5 | C16 | H1 | 121.7° | 120.2° |
| C2 | C5 | C16 | C14 | 171.1° | 177.5° |
| C5 | C2 | C3 | H8 | 58.0° | 60.0° |
| C5 | C2 | C3 | H7 | 62.0° | 60.0° |
| C5 | C2 | C3 | H6 | 178.0° | 179.9° |
| C2 | C5 | C6 | H13 | 64.7° | 57.6° |
| C2 | C5 | C6 | H12 | 54.4° | 62.6° |
| C5 | C2 | C1 | H3 | 57.8° | 180.0° |
| C5 | C2 | C1 | H5 | 62.2° | 60.0° |
| C5 | C2 | C1 | H4 | 177.8° | 60.0° |
| C2 | C5 | C16 | H23 | 50.6° | 57.6° |
| C2 | C5 | C16 | H24 | 68.3° | 62.6° |
| C5 | C2 | C4 | H9 | 58.3° | 180.0° |
| C5 | C2 | C4 | H10 | 178.3° | 59.9° |
| C5 | C2 | C4 | H11 | 61.7° | 60.0° |
| C5 | C6 | C7 | H13 | 120.4° | 120.0° |
| C5 | C6 | C7 | H12 | 120.5° | 119.9° |
| C6 | C5 | C16 | H1 | 115.7° | 119.9° |
| C6 | C5 | C16 | C14 | 66.3° | 57.7° |
| C5 | C6 | C7 | N1 | 16.7° | 59.2° |
| C5 | C6 | H13 | H12 | 118.7° | 120.1° |
| C6 | C5 | C16 | H23 | 173.2° | 62.3° |
| C6 | C5 | C16 | H24 | 54.3° | 177.6° |
| C5 | C6 | C7 | H14 | 138.1° | 179.2° |
| C5 | C6 | C7 | H15 | 104.7° | 60.8° |
| C7 | C6 | C5 | C16 | 60.4° | 57.7° |
| C6 | C7 | N1 | H14 | 121.4° | 120.0° |
| C6 | C7 | N1 | H15 | 121.4° | 120.0° |
| C6 | C7 | N1 | C14 | 26.1° | 61.8° |
| C6 | C7 | N1 | C8 | 131.6° | 174.1° |
| C7 | C6 | H13 | H12 | 118.7° | 120.1° |
| C7 | C6 | C5 | H1 | 55.2° | 62.2° |
| C6 | C7 | H14 | H15 | 115.6° | 120.0° |
| C5 | C16 | C14 | H23 | 120.6° | 119.9° |
| C5 | C16 | C14 | H24 | 120.5° | 119.9° |
| C5 | C16 | C14 | C15 | 154.0° | 179.2° |
| C5 | C16 | C14 | N1 | 26.4° | 59.2° |
| C16 | C5 | C6 | H13 | 60.0° | 62.3° |
| C16 | C5 | C6 | H12 | 179.1° | 177.6° |
| C5 | C16 | C14 | H2 | 90.9° | 60.8° |
| C5 | C16 | H23 | H24 | 118.3° | 120.1° |
| C16 | C14 | C15 | O1 | 77.9° | 173.6° |
| C16 | C14 | C15 | N1 | 129.0° | 120.0° |
| C16 | C14 | C15 | H2 | 115.1° | 120.0° |
| C16 | C14 | N1 | C7 | 20.6° | 61.8° |
| C16 | C14 | N1 | H2 | 117.0° | 120.0° |
| C16 | C14 | N1 | C8 | 137.0° | 174.2° |
| C16 | C14 | C15 | H21 | 162.6° | 53.6° |
| C16 | C14 | C15 | H20 | 41.5° | 66.4° |
| C14 | C16 | H23 | H24 | 118.3° | 120.1° |
| C14 | C16 | C5 | H1 | 49.4° | 62.3° |
| O1 | C15 | C14 | H21 | 119.4° | 120.0° |
| O1 | C15 | C14 | H20 | 119.5° | 120.0° |
| O1 | C15 | C14 | N1 | 153.1° | 66.4° |
| O1 | C15 | C14 | H2 | 37.1° | 53.6° |
| O1 | C15 | H21 | H20 | 121.6° | 120.0° |
| C15 | C14 | N1 | C7 | 106.7° | 178.3° |
| C15 | C14 | N1 | H2 | 115.7° | 120.0° |
| C15 | C14 | N1 | C8 | 95.7° | 54.2° |
| C14 | C15 | H21 | H20 | 121.6° | 120.0° |
| C15 | C14 | C16 | H23 | 85.4° | 59.2° |
| C15 | C14 | C16 | H24 | 33.5° | 60.9° |
| C14 | C15 | O1 | H22 | 180.0° | 180.0° |
| C7 | N1 | C14 | C8 | 157.6° | 124.1° |
| C7 | N1 | C8 | N2 | 162.8° | 61.6° |
| C7 | N1 | C8 | C11 | 16.7° | 118.4° |
| N1 | C7 | C6 | H13 | 103.7° | 60.8° |
| N1 | C7 | C6 | H12 | 137.2° | 179.1° |
| C7 | N1 | C14 | H2 | 137.6° | 58.3° |
| N1 | C7 | H14 | H15 | 115.6° | 120.0° |
| C14 | N1 | C8 | N2 | 6.0° | 62.6° |
| C14 | N1 | C8 | C11 | 173.5° | 117.4° |
| N1 | C14 | C15 | H21 | 33.6° | 173.6° |
| N1 | C14 | C15 | H20 | 87.4° | 53.6° |
| N1 | C14 | C16 | H23 | 147.0° | 60.8° |
| N1 | C14 | C16 | H24 | 94.1° | 179.1° |
| C14 | N1 | C7 | H14 | 95.3° | 178.2° |
| C14 | N1 | C7 | H15 | 147.5° | 58.2° |
| N1 | C8 | N2 | C11 | 179.5° | 180.0° |
| N1 | C8 | C11 | C12 | 1.2° | 0.1° |
| N1 | C8 | N2 | C9 | 179.3° | 179.9° |
| N1 | C8 | C11 | C10 | 179.5° | 180.0° |
| C8 | N1 | C14 | H2 | 20.0° | 65.8° |
| C8 | N1 | C7 | H14 | 107.0° | 54.1° |
| C8 | N1 | C7 | H15 | 10.3° | 65.9° |
| N2 | C8 | C11 | C12 | 179.3° | 179.9° |
| N2 | C8 | C11 | C10 | 0.0° | 0.0° |
| C8 | N2 | C9 | N3 | 0.3° | 0.1° |
| C8 | N2 | C9 | H16 | 179.7° | 180.0° |
| C8 | C11 | C12 | C10 | 179.4° | 179.9° |
| C8 | C11 | C12 | C13 | 179.9° | 179.9° |
| C11 | C8 | N2 | C9 | 0.3° | 0.1° |
| C8 | C11 | C10 | N4 | 179.9° | 180.0° |
| C8 | C11 | C10 | N3 | 0.3° | 0.1° |
| C8 | C11 | C12 | H17 | 0.1° | 0.0° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.5° | 0.0° |
| C12 | C11 | C10 | N4 | 0.4° | 0.1° |
| C12 | C11 | C10 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H18 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | N4 | H18 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.2° | 0.0° |
| C12 | C13 | N4 | H19 | 179.8° | 180.0° |
| N2 | C9 | N3 | H16 | 180.0° | 179.9° |
| N2 | C9 | N3 | C10 | 0.0° | 0.0° |
| C11 | C10 | N4 | C13 | 0.1° | 0.1° |
| C11 | C10 | N3 | C9 | 0.3° | 0.1° |
| C11 | C10 | N4 | N3 | 179.8° | 179.9° |
| C10 | C11 | C12 | H17 | 179.5° | 180.0° |
| C11 | C10 | N4 | H19 | 179.9° | 180.0° |
| C13 | N4 | C10 | H19 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.9° | 180.0° |
| N4 | C13 | C12 | H17 | 179.5° | 180.0° |
| C9 | N3 | C10 | N4 | 180.0° | 180.0° |
| C10 | N4 | C13 | H18 | 179.8° | 179.9° |
| C10 | N3 | C9 | H16 | 179.9° | 180.0° |
| N3 | C10 | N4 | H19 | 0.1° | 0.1° |
| H8 | C3 | H7 | H6 | 120.0° | 120.1° |
| H13 | C6 | C5 | H1 | 175.6° | 177.8° |
| H13 | C6 | C7 | H14 | 17.6° | 59.2° |
| H13 | C6 | C7 | H15 | 134.9° | 179.2° |
| H12 | C6 | C5 | H1 | 65.3° | 57.7° |
| H12 | C6 | C7 | H14 | 101.5° | 60.9° |
| H12 | C6 | C7 | H15 | 15.8° | 59.1° |
| H17 | C12 | C13 | H18 | 0.5° | 0.0° |
| H2 | C14 | C15 | H21 | 82.3° | 66.4° |
| H2 | C14 | C15 | H20 | 156.6° | 173.6° |
| H2 | C14 | C16 | H23 | 29.7° | 179.2° |
| H2 | C14 | C16 | H24 | 148.6° | 59.1° |
| H3 | C1 | H5 | H4 | 120.0° | 119.9° |
| H18 | C13 | N4 | H19 | 0.2° | 0.0° |
| H21 | C15 | O1 | H22 | 60.5° | 60.0° |
| H20 | C15 | O1 | H22 | 60.5° | 60.1° |
| H23 | C16 | C5 | H1 | 71.1° | 177.8° |
| H24 | C16 | C5 | H1 | 170.0° | 57.7° |
| H9 | C4 | H10 | H11 | 120.0° | 120.1° |
