A1A65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.55Å | 1.50Å | |
| C5 | C4 | sing | 1.54Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | O1 | sing | 1.43Å | 1.39Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C7 | N1 | sing | 1.48Å | 1.48Å | |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C8 | sing | 1.38Å | 1.41Å | |
| C8 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 112.3° | 109.5° |
| C1 | C2 | O1 | 109.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C3 | C2 | C4 | 108.9° | 109.5° |
| C3 | C2 | O1 | 111.2° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C6 | C5 | C4 | 106.6° | 103.0° |
| C5 | C6 | C7 | 105.6° | 101.7° |
| C5 | C6 | H12 | 110.4° | 111.0° |
| C5 | C6 | H11 | 110.5° | 111.0° |
| C6 | C5 | H10 | 110.2° | 110.7° |
| C6 | C5 | H9 | 110.2° | 110.7° |
| C5 | C4 | C2 | 111.4° | 109.9° |
| C5 | C4 | N1 | 106.5° | 107.3° |
| C5 | C4 | H1 | 108.9° | 110.0° |
| C4 | C5 | H10 | 110.2° | 110.8° |
| C4 | C5 | H9 | 110.2° | 110.7° |
| C4 | C2 | O1 | 106.4° | 109.4° |
| C2 | C4 | N1 | 111.8° | 109.9° |
| C2 | C4 | H1 | 108.7° | 109.8° |
| C2 | O1 | H8 | 109.5° | 114.0° |
| C6 | C7 | N1 | 107.3° | 104.7° |
| C7 | C6 | H12 | 110.4° | 110.9° |
| C7 | C6 | H11 | 110.4° | 111.0° |
| C6 | C7 | H14 | 110.0° | 110.4° |
| C6 | C7 | H13 | 110.0° | 110.4° |
| C7 | N1 | C4 | 108.4° | 108.6° |
| C7 | N1 | C8 | 118.0° | 111.0° |
| N1 | C7 | H14 | 110.0° | 110.4° |
| N1 | C7 | H13 | 110.0° | 110.4° |
| C4 | N1 | C8 | 121.5° | 111.0° |
| N1 | C4 | H1 | 109.5° | 109.9° |
| N1 | C8 | C11 | 124.7° | 120.9° |
| N1 | C8 | N2 | 115.6° | 120.8° |
| C11 | C8 | N2 | 119.7° | 118.3° |
| C8 | C11 | C12 | 140.9° | 135.1° |
| C8 | C11 | C10 | 114.4° | 118.7° |
| C8 | N2 | C9 | 118.1° | 121.1° |
| C11 | C12 | C13 | 108.8° | 106.8° |
| C12 | C11 | C10 | 104.7° | 106.2° |
| C11 | C12 | H16 | 125.6° | 126.6° |
| C12 | C13 | N4 | 108.9° | 109.8° |
| C13 | C12 | H16 | 125.6° | 126.6° |
| C12 | C13 | H17 | 125.6° | 125.1° |
| C11 | C10 | N4 | 109.8° | 107.2° |
| C11 | C10 | N3 | 126.8° | 118.5° |
| N2 | C9 | N3 | 128.3° | 122.7° |
| N2 | C9 | H15 | 115.9° | 118.7° |
| C13 | N4 | C10 | 107.8° | 110.0° |
| N4 | C13 | H17 | 125.5° | 125.1° |
| C13 | N4 | H18 | 126.1° | 124.9° |
| C9 | N3 | C10 | 112.8° | 120.7° |
| N3 | C9 | H15 | 115.9° | 118.6° |
| N4 | C10 | N3 | 123.4° | 134.3° |
| C10 | N4 | H18 | 126.1° | 125.0° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H12 | C6 | H11 | 109.5° | 110.9° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 110.8° |
| H14 | C7 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.8° | 120.0° |
| C1 | C2 | C3 | O1 | 120.3° | 120.0° |
| C1 | C2 | C4 | C5 | 52.8° | 62.2° |
| C1 | C2 | C4 | O1 | 119.2° | 120.0° |
| C1 | C2 | C4 | N1 | 66.2° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| 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 | C4 | H1 | 172.8° | 59.0° |
| C1 | C2 | O1 | H8 | 180.0° | 60.0° |
| C3 | C2 | C4 | C5 | 68.0° | 177.8° |
| C3 | C2 | C4 | O1 | 119.9° | 120.0° |
| C3 | C2 | C4 | N1 | 172.9° | 60.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.1° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C4 | H1 | 51.9° | 61.1° |
| C3 | C2 | O1 | H8 | 59.7° | 60.1° |
| C6 | C5 | C4 | H10 | 119.5° | 118.4° |
| C6 | C5 | C4 | H9 | 119.5° | 118.3° |
| C6 | C5 | C4 | C2 | 135.3° | 141.7° |
| C5 | C6 | C7 | H12 | 119.4° | 118.2° |
| C5 | C6 | C7 | H11 | 119.4° | 118.1° |
| C5 | C6 | C7 | N1 | 23.8° | 37.1° |
| C6 | C5 | C4 | N1 | 13.1° | 22.3° |
| C5 | C6 | H12 | H11 | 121.8° | 123.9° |
| C6 | C5 | C4 | H1 | 104.8° | 97.3° |
| C6 | C5 | H10 | H9 | 121.3° | 123.2° |
| C5 | C6 | C7 | H14 | 95.8° | 81.8° |
| C5 | C6 | C7 | H13 | 143.5° | 155.9° |
| C5 | C4 | C2 | N1 | 119.1° | 117.8° |
| C5 | C4 | C2 | H1 | 120.0° | 121.2° |
| C5 | C4 | C2 | O1 | 172.1° | 57.8° |
| C4 | C5 | C6 | C7 | 22.4° | 35.6° |
| C5 | C4 | N1 | C7 | 1.7° | 1.0° |
| C5 | C4 | N1 | H1 | 117.5° | 119.6° |
| C5 | C4 | N1 | C8 | 139.9° | 121.3° |
| C4 | C5 | C6 | H12 | 141.8° | 153.7° |
| C4 | C5 | C6 | H11 | 97.0° | 82.5° |
| C4 | C5 | H10 | H9 | 121.3° | 123.2° |
| C2 | C4 | N1 | C7 | 120.2° | 118.4° |
| C2 | C4 | N1 | H1 | 120.5° | 121.0° |
| C2 | C4 | N1 | C8 | 98.2° | 119.3° |
| C4 | C2 | C3 | H6 | 57.2° | 180.0° |
| C4 | C2 | C3 | H5 | 62.8° | 59.9° |
| C4 | C2 | C3 | H7 | 177.2° | 60.0° |
| C4 | C2 | C1 | H3 | 59.3° | 60.0° |
| C4 | C2 | C1 | H4 | 179.3° | 60.0° |
| C4 | C2 | C1 | H2 | 60.7° | 180.0° |
| C2 | C4 | C5 | H10 | 105.1° | 99.9° |
| C2 | C4 | C5 | H9 | 15.8° | 23.4° |
| C4 | C2 | O1 | H8 | 58.7° | 180.0° |
| O1 | C2 | C4 | N1 | 53.0° | 60.0° |
| O1 | C2 | C3 | H6 | 59.7° | 60.0° |
| O1 | C2 | C3 | H5 | 179.7° | 60.0° |
| O1 | C2 | C3 | H7 | 60.3° | 180.0° |
| O1 | C2 | C1 | H3 | 58.4° | 180.0° |
| O1 | C2 | C1 | H4 | 61.6° | 60.0° |
| O1 | C2 | C1 | H2 | 178.4° | 60.0° |
| O1 | C2 | C4 | H1 | 68.0° | 179.0° |
| C6 | C7 | N1 | H14 | 119.7° | 118.8° |
| C6 | C7 | N1 | H13 | 119.7° | 118.8° |
| C6 | C7 | N1 | C4 | 15.8° | 24.1° |
| C6 | C7 | N1 | C8 | 127.4° | 98.2° |
| C7 | C6 | H12 | H11 | 121.8° | 123.8° |
| C7 | C6 | C5 | H10 | 142.0° | 154.1° |
| C7 | C6 | C5 | H9 | 97.1° | 82.7° |
| C6 | C7 | H14 | H13 | 121.0° | 122.3° |
| C7 | N1 | C4 | C8 | 141.6° | 122.3° |
| C7 | N1 | C8 | C11 | 32.6° | 59.2° |
| C7 | N1 | C8 | N2 | 146.8° | 120.9° |
| N1 | C7 | C6 | H12 | 143.2° | 155.2° |
| N1 | C7 | C6 | H11 | 95.6° | 81.1° |
| C7 | N1 | C4 | H1 | 119.3° | 120.6° |
| N1 | C7 | H14 | H13 | 121.0° | 122.4° |
| C4 | N1 | C8 | C11 | 170.7° | 179.9° |
| C4 | N1 | C8 | N2 | 8.6° | 0.1° |
| N1 | C4 | C5 | H10 | 132.7° | 140.7° |
| N1 | C4 | C5 | H9 | 106.4° | 96.1° |
| C4 | N1 | C7 | H14 | 103.9° | 94.7° |
| C4 | N1 | C7 | H13 | 135.4° | 142.9° |
| N1 | C8 | C11 | N2 | 179.3° | 179.9° |
| N1 | C8 | C11 | C12 | 0.1° | 0.1° |
| N1 | C8 | C11 | C10 | 179.0° | 180.0° |
| N1 | C8 | N2 | C9 | 179.4° | 180.0° |
| C8 | N1 | C4 | H1 | 22.3° | 1.7° |
| C8 | N1 | C7 | H14 | 112.9° | 143.0° |
| C8 | N1 | C7 | H13 | 7.7° | 20.6° |
| C8 | C11 | C12 | C10 | 179.2° | 179.9° |
| C8 | C11 | C12 | C13 | 179.6° | 179.9° |
| C11 | C8 | N2 | C9 | 0.0° | 0.1° |
| C8 | C11 | C10 | N4 | 179.6° | 179.9° |
| C8 | C11 | C10 | N3 | 0.5° | 0.1° |
| C8 | C11 | C12 | H16 | 0.4° | 0.0° |
| N2 | C8 | C11 | C12 | 179.5° | 180.0° |
| N2 | C8 | C11 | C10 | 0.3° | 0.1° |
| C8 | N2 | C9 | N3 | 0.2° | 0.0° |
| C8 | N2 | C9 | H15 | 179.7° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | N4 | 0.5° | 0.0° |
| C12 | C11 | C10 | N4 | 0.2° | 0.0° |
| C12 | C11 | C10 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H17 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.4° | 0.0° |
| C12 | C13 | N4 | H18 | 179.6° | 179.9° |
| C11 | C10 | N4 | C13 | 0.1° | 0.0° |
| C11 | C10 | N3 | C9 | 0.2° | 0.0° |
| C11 | C10 | N4 | N3 | 179.9° | 180.0° |
| C10 | C11 | C12 | H16 | 179.6° | 179.9° |
| C11 | C10 | N4 | H18 | 179.9° | 179.9° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| N2 | C9 | N3 | C10 | 0.1° | 0.0° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.8° | 180.0° |
| N4 | C13 | C12 | H16 | 179.5° | 179.9° |
| C9 | N3 | C10 | N4 | 179.8° | 180.0° |
| C10 | N4 | C13 | H17 | 179.6° | 180.0° |
| C10 | N3 | C9 | H15 | 179.8° | 180.0° |
| N3 | C10 | N4 | H18 | 0.2° | 0.1° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H12 | C6 | C5 | H10 | 98.7° | 87.9° |
| H12 | C6 | C5 | H9 | 22.3° | 35.4° |
| H12 | C6 | C7 | H14 | 23.5° | 36.4° |
| H12 | C6 | C7 | H13 | 97.2° | 86.0° |
| H11 | C6 | C5 | H10 | 22.6° | 36.0° |
| H11 | C6 | C5 | H9 | 143.5° | 159.2° |
| H11 | C6 | C7 | H14 | 144.8° | 160.1° |
| H11 | C6 | C7 | H13 | 24.1° | 37.8° |
| H16 | C12 | C13 | H17 | 0.5° | 0.1° |
| H3 | C1 | H4 | H2 | 120.0° | 120.0° |
| H17 | C13 | N4 | H18 | 0.4° | 0.0° |
| H1 | C4 | C5 | H10 | 14.7° | 21.1° |
| H1 | C4 | C5 | H9 | 135.7° | 144.4° |
