A1A75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | C16 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C16 | N1 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.58Å | |
| C9 | O1 | sing | 1.43Å | 1.40Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.38Å | 1.44Å | |
| C10 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | 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 | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C3 | 107.1° | 109.5° |
| C4 | C2 | C1 | 109.2° | 109.4° |
| C4 | C2 | C5 | 112.1° | 109.4° |
| C2 | C4 | H9 | 109.5° | 109.4° |
| C2 | C4 | H11 | 109.5° | 109.5° |
| C2 | C4 | H10 | 109.4° | 109.4° |
| C3 | C2 | C1 | 107.0° | 109.5° |
| C3 | C2 | C5 | 110.7° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C1 | C2 | C5 | 110.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C5 | C6 | 111.5° | 109.5° |
| C2 | C5 | C16 | 110.4° | 109.5° |
| C2 | C5 | H1 | 107.8° | 109.5° |
| C5 | C6 | C7 | 112.9° | 109.2° |
| C6 | C5 | C16 | 110.8° | 109.3° |
| C5 | C6 | H12 | 108.6° | 109.5° |
| C5 | C6 | H13 | 108.6° | 109.5° |
| C6 | C5 | H1 | 108.2° | 109.5° |
| C6 | C7 | C8 | 113.6° | 109.3° |
| C7 | C6 | H12 | 108.6° | 109.6° |
| C7 | C6 | H13 | 108.6° | 109.6° |
| C6 | C7 | H14 | 108.4° | 109.5° |
| C6 | C7 | H15 | 108.4° | 109.5° |
| C5 | C16 | N1 | 118.0° | 109.5° |
| C5 | C16 | H24 | 107.3° | 109.5° |
| C5 | C16 | H23 | 107.3° | 109.4° |
| C16 | C5 | H1 | 108.0° | 109.5° |
| C7 | C8 | C9 | 108.8° | 109.4° |
| C7 | C8 | N1 | 109.8° | 109.5° |
| C8 | C7 | H14 | 108.4° | 109.6° |
| C8 | C7 | H15 | 108.4° | 109.5° |
| C7 | C8 | H2 | 108.6° | 109.5° |
| C16 | N1 | C8 | 116.1° | 111.2° |
| C16 | N1 | C10 | 122.6° | 111.0° |
| N1 | C16 | H24 | 107.3° | 109.5° |
| N1 | C16 | H23 | 107.3° | 109.5° |
| C8 | C9 | O1 | 109.1° | 109.5° |
| C9 | C8 | N1 | 111.8° | 109.5° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C8 | C9 | H17 | 109.6° | 109.5° |
| C9 | C8 | H2 | 108.2° | 109.4° |
| O1 | C9 | H16 | 109.6° | 109.5° |
| O1 | C9 | H17 | 109.6° | 109.5° |
| C9 | O1 | H18 | 109.5° | 114.0° |
| C8 | N1 | C10 | 120.5° | 111.0° |
| N1 | C8 | H2 | 109.6° | 109.5° |
| N1 | C10 | C13 | 124.8° | 120.9° |
| N1 | C10 | N2 | 116.3° | 120.8° |
| C13 | C10 | N2 | 118.9° | 118.3° |
| C10 | C13 | C14 | 141.3° | 135.1° |
| C10 | C13 | C12 | 115.1° | 118.7° |
| C10 | N2 | C11 | 118.9° | 121.0° |
| C13 | C14 | C15 | 109.1° | 106.8° |
| C14 | C13 | C12 | 103.6° | 106.2° |
| C13 | C14 | H20 | 125.4° | 126.6° |
| C14 | C15 | N4 | 109.2° | 109.8° |
| C15 | C14 | H20 | 125.5° | 126.6° |
| C14 | C15 | H21 | 125.4° | 125.1° |
| C13 | C12 | N4 | 111.0° | 107.2° |
| C13 | C12 | N3 | 126.3° | 118.5° |
| N2 | C11 | N3 | 127.9° | 122.7° |
| N2 | C11 | H19 | 116.0° | 118.6° |
| C15 | N4 | C12 | 107.1° | 110.0° |
| N4 | C15 | H21 | 125.4° | 125.1° |
| C15 | N4 | H22 | 126.4° | 124.9° |
| N4 | C12 | N3 | 122.8° | 134.3° |
| C12 | N4 | H22 | 126.4° | 125.0° |
| C12 | N3 | C11 | 112.9° | 120.7° |
| N3 | C11 | H19 | 116.1° | 118.7° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.4° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H24 | C16 | H23 | 109.5° | 109.4° |
| H9 | C4 | H11 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H11 | C4 | H10 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C3 | C1 | 117.1° | 120.0° |
| C4 | C2 | C3 | C5 | 122.5° | 120.0° |
| C4 | C2 | C1 | C5 | 123.7° | 120.0° |
| C4 | C2 | C5 | C6 | 71.1° | 179.9° |
| C4 | C2 | C5 | C16 | 165.4° | 60.2° |
| C4 | C2 | C3 | H7 | 180.0° | 180.0° |
| C4 | C2 | C3 | H6 | 60.0° | 60.0° |
| C4 | C2 | C3 | H8 | 60.0° | 60.0° |
| C4 | C2 | C1 | H3 | 180.0° | 60.0° |
| C4 | C2 | C1 | H4 | 60.0° | 60.0° |
| C4 | C2 | C1 | H5 | 60.0° | 180.0° |
| C2 | C4 | H9 | H11 | 120.0° | 120.0° |
| C2 | C4 | H9 | H10 | 120.0° | 119.9° |
| C2 | C4 | H11 | H10 | 120.0° | 120.0° |
| C4 | C2 | C5 | H1 | 47.6° | 59.9° |
| C3 | C2 | C1 | C5 | 120.6° | 120.0° |
| C3 | C2 | C5 | C6 | 48.5° | 60.1° |
| C3 | C2 | C5 | C16 | 75.1° | 59.8° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.1° |
| C3 | C2 | C1 | H3 | 64.3° | 60.0° |
| C3 | C2 | C1 | H4 | 175.7° | 180.0° |
| C3 | C2 | C1 | H5 | 55.7° | 60.0° |
| C3 | C2 | C4 | H9 | 180.0° | 60.0° |
| C3 | C2 | C4 | H11 | 60.0° | 180.0° |
| C3 | C2 | C4 | H10 | 60.0° | 60.0° |
| C3 | C2 | C5 | H1 | 167.1° | 179.9° |
| C1 | C2 | C5 | C6 | 166.9° | 60.0° |
| C1 | C2 | C5 | C16 | 43.3° | 179.8° |
| C1 | C2 | C3 | H7 | 62.9° | 60.0° |
| C1 | C2 | C3 | H6 | 57.1° | 180.0° |
| C1 | C2 | C3 | H8 | 177.1° | 60.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C4 | H9 | 64.4° | 180.0° |
| C1 | C2 | C4 | H11 | 175.6° | 60.0° |
| C1 | C2 | C4 | H10 | 55.6° | 60.0° |
| C1 | C2 | C5 | H1 | 74.5° | 60.1° |
| C2 | C5 | C6 | C16 | 123.3° | 120.0° |
| C2 | C5 | C6 | H1 | 118.4° | 120.0° |
| C2 | C5 | C6 | C7 | 166.9° | 177.6° |
| C2 | C5 | C16 | H1 | 117.7° | 120.1° |
| C2 | C5 | C16 | N1 | 163.8° | 179.1° |
| C5 | C2 | C3 | H7 | 57.5° | 60.1° |
| C5 | C2 | C3 | H6 | 177.6° | 59.9° |
| C5 | C2 | C3 | H8 | 62.5° | 180.0° |
| C2 | C5 | C6 | H12 | 46.4° | 57.7° |
| C2 | C5 | C6 | H13 | 72.5° | 62.4° |
| C5 | C2 | C1 | H3 | 56.3° | 180.0° |
| C5 | C2 | C1 | H4 | 63.7° | 60.0° |
| C5 | C2 | C1 | H5 | 176.3° | 60.0° |
| C2 | C5 | C16 | H24 | 74.9° | 60.8° |
| C2 | C5 | C16 | H23 | 42.6° | 59.1° |
| C5 | C2 | C4 | H9 | 58.4° | 60.0° |
| C5 | C2 | C4 | H11 | 61.6° | 60.0° |
| C5 | C2 | C4 | H10 | 178.4° | 180.0° |
| C5 | C6 | C7 | H12 | 120.5° | 119.9° |
| C5 | C6 | C7 | H13 | 120.5° | 120.0° |
| C6 | C5 | C16 | H1 | 118.4° | 120.0° |
| C5 | C6 | C7 | C8 | 53.6° | 57.6° |
| C6 | C5 | C16 | N1 | 39.9° | 59.1° |
| C5 | C6 | H12 | H13 | 118.4° | 120.1° |
| C6 | C5 | C16 | H24 | 161.1° | 179.2° |
| C6 | C5 | C16 | H23 | 81.4° | 60.9° |
| C5 | C6 | C7 | H14 | 174.2° | 177.6° |
| C5 | C6 | C7 | H15 | 67.0° | 62.4° |
| C7 | C6 | C5 | C16 | 43.6° | 57.6° |
| C6 | C7 | C8 | H14 | 120.6° | 120.0° |
| C6 | C7 | C8 | H15 | 120.6° | 119.9° |
| C6 | C7 | C8 | C9 | 67.6° | 60.9° |
| C6 | C7 | C8 | N1 | 55.0° | 59.1° |
| C7 | C6 | H12 | H13 | 118.5° | 120.2° |
| C7 | C6 | C5 | H1 | 74.6° | 62.4° |
| C6 | C7 | H14 | H15 | 118.1° | 120.0° |
| C6 | C7 | C8 | H2 | 174.9° | 179.2° |
| C5 | C16 | N1 | H24 | 121.2° | 120.0° |
| C5 | C16 | N1 | H23 | 121.2° | 120.0° |
| C5 | C16 | N1 | C8 | 44.9° | 61.7° |
| C5 | C16 | N1 | C10 | 144.8° | 174.2° |
| C16 | C5 | C6 | H12 | 76.9° | 62.3° |
| C16 | C5 | C6 | H13 | 164.1° | 177.6° |
| C5 | C16 | H24 | H23 | 116.1° | 119.9° |
| C7 | C8 | N1 | C16 | 50.0° | 61.7° |
| C7 | C8 | C9 | N1 | 121.4° | 120.1° |
| C7 | C8 | C9 | H2 | 117.8° | 119.9° |
| C7 | C8 | C9 | O1 | 148.8° | 56.7° |
| C7 | C8 | N1 | H2 | 119.2° | 120.1° |
| C7 | C8 | N1 | C10 | 139.6° | 174.2° |
| C8 | C7 | C6 | H12 | 66.9° | 62.3° |
| C8 | C7 | C6 | H13 | 174.1° | 177.5° |
| C7 | C8 | C9 | H16 | 28.8° | 176.8° |
| C7 | C8 | C9 | H17 | 91.2° | 63.3° |
| C8 | C7 | H14 | H15 | 118.1° | 120.1° |
| C16 | N1 | C8 | C9 | 70.8° | 58.3° |
| C16 | N1 | C8 | C10 | 170.5° | 124.1° |
| C16 | N1 | C10 | C13 | 18.5° | 56.1° |
| C16 | N1 | C10 | N2 | 161.4° | 124.0° |
| N1 | C16 | H24 | H23 | 116.1° | 120.0° |
| N1 | C16 | C5 | H1 | 78.5° | 60.8° |
| C16 | N1 | C8 | H2 | 169.2° | 178.2° |
| C8 | C9 | O1 | H16 | 119.9° | 120.0° |
| C8 | C9 | O1 | H17 | 120.0° | 120.0° |
| C9 | C8 | N1 | H2 | 120.0° | 119.9° |
| C9 | C8 | N1 | C10 | 99.6° | 65.8° |
| C8 | C9 | H16 | H17 | 120.2° | 120.0° |
| C9 | C8 | C7 | H14 | 53.0° | 59.1° |
| C9 | C8 | C7 | H15 | 171.8° | 179.2° |
| C8 | C9 | O1 | H18 | 180.0° | 180.0° |
| O1 | C9 | C8 | N1 | 27.4° | 176.8° |
| O1 | C9 | H16 | H17 | 120.2° | 120.0° |
| O1 | C9 | C8 | H2 | 93.4° | 63.2° |
| C8 | N1 | C10 | C13 | 151.3° | 179.7° |
| C8 | N1 | C10 | N2 | 28.7° | 0.2° |
| N1 | C8 | C9 | H16 | 92.6° | 63.2° |
| N1 | C8 | C9 | H17 | 147.4° | 56.8° |
| C8 | N1 | C16 | H24 | 166.2° | 178.3° |
| C8 | N1 | C16 | H23 | 76.3° | 58.3° |
| N1 | C8 | C7 | H14 | 175.6° | 179.1° |
| N1 | C8 | C7 | H15 | 65.6° | 60.8° |
| N1 | C10 | C13 | N2 | 179.9° | 179.9° |
| N1 | C10 | C13 | C14 | 0.0° | 0.1° |
| N1 | C10 | C13 | C12 | 179.8° | 180.0° |
| N1 | C10 | N2 | C11 | 179.8° | 179.9° |
| C10 | N1 | C16 | H24 | 23.6° | 54.1° |
| C10 | N1 | C16 | H23 | 94.0° | 65.9° |
| C10 | N1 | C8 | H2 | 20.4° | 54.1° |
| C10 | C13 | C14 | C12 | 179.8° | 179.9° |
| C10 | C13 | C14 | C15 | 179.9° | 179.9° |
| C13 | C10 | N2 | C11 | 0.2° | 0.0° |
| C10 | C13 | C12 | N4 | 179.9° | 180.0° |
| C10 | C13 | C12 | N3 | 0.1° | 0.0° |
| C10 | C13 | C14 | H20 | 0.1° | 0.1° |
| N2 | C10 | C13 | C14 | 179.9° | 179.9° |
| N2 | C10 | C13 | C12 | 0.1° | 0.0° |
| C10 | N2 | C11 | N3 | 0.2° | 0.1° |
| C10 | N2 | C11 | H19 | 179.7° | 180.0° |
| C13 | C14 | C15 | H20 | 180.0° | 179.9° |
| C13 | C14 | C15 | N4 | 0.1° | 0.0° |
| C14 | C13 | C12 | N4 | 0.0° | 0.1° |
| C14 | C13 | C12 | N3 | 180.0° | 179.9° |
| C13 | C14 | C15 | H21 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | N4 | H21 | 180.0° | 179.9° |
| C14 | C15 | N4 | C12 | 0.1° | 0.1° |
| C14 | C15 | N4 | H22 | 179.9° | 180.0° |
| C13 | C12 | N4 | C15 | 0.1° | 0.1° |
| C13 | C12 | N4 | N3 | 180.0° | 180.0° |
| C13 | C12 | N3 | C11 | 0.2° | 0.1° |
| C12 | C13 | C14 | H20 | 179.9° | 180.0° |
| C13 | C12 | N4 | H22 | 179.9° | 180.0° |
| N2 | C11 | N3 | C12 | 0.2° | 0.1° |
| N2 | C11 | N3 | H19 | 180.0° | 179.9° |
| C15 | N4 | C12 | H22 | 180.0° | 179.9° |
| C15 | N4 | C12 | N3 | 179.9° | 179.9° |
| N4 | C15 | C14 | H20 | 179.9° | 179.9° |
| N4 | C12 | N3 | C11 | 179.8° | 179.9° |
| C12 | N4 | C15 | H21 | 179.9° | 180.0° |
| C12 | N3 | C11 | H19 | 179.7° | 180.0° |
| N3 | C12 | N4 | H22 | 0.1° | 0.0° |
| H7 | C3 | H6 | H8 | 120.0° | 120.0° |
| H12 | C6 | C5 | H1 | 164.9° | 177.7° |
| H12 | C6 | C7 | H14 | 53.7° | 57.7° |
| H12 | C6 | C7 | H15 | 172.5° | 177.7° |
| H13 | C6 | C5 | H1 | 45.9° | 57.6° |
| H13 | C6 | C7 | H14 | 65.3° | 62.4° |
| H13 | C6 | C7 | H15 | 53.5° | 57.6° |
| H16 | C9 | C8 | H2 | 146.6° | 56.8° |
| H16 | C9 | O1 | H18 | 60.1° | 60.0° |
| H17 | C9 | C8 | H2 | 26.5° | 176.8° |
| H17 | C9 | O1 | H18 | 60.0° | 60.0° |
| H20 | C14 | C15 | H21 | 0.1° | 0.0° |
| H3 | C1 | H4 | H5 | 120.0° | 119.9° |
| H21 | C15 | N4 | H22 | 0.1° | 0.1° |
| H24 | C16 | C5 | H1 | 42.7° | 59.2° |
| H23 | C16 | C5 | H1 | 160.3° | 179.2° |
| H9 | C4 | H11 | H10 | 120.0° | 120.0° |
| H14 | C7 | C8 | H2 | 64.5° | 60.8° |
| H15 | C7 | C8 | H2 | 54.3° | 59.3° |
