A1A89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C2 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C3 | sing | 1.38Å | 1.41Å | |
| C3 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 109.1° | 109.5° |
| O1 | C1 | H3 | 109.6° | 109.5° |
| O1 | C1 | H4 | 109.6° | 109.4° |
| C1 | O1 | H2 | 109.5° | 114.1° |
| C1 | C2 | C9 | 108.8° | 109.5° |
| C1 | C2 | N1 | 111.2° | 109.5° |
| C2 | C1 | H3 | 109.6° | 109.5° |
| C2 | C1 | H4 | 109.6° | 109.5° |
| C1 | C2 | H1 | 108.1° | 109.4° |
| C11 | C9 | C2 | 117.5° | 117.5° |
| C11 | C9 | C10 | 58.6° | 60.0° |
| C9 | C11 | C10 | 60.6° | 60.0° |
| C11 | C9 | H10 | 116.6° | 117.5° |
| C9 | C11 | H14 | 119.9° | 117.5° |
| C9 | C11 | H13 | 119.9° | 117.5° |
| C2 | C9 | C10 | 119.1° | 117.5° |
| C9 | C2 | N1 | 111.2° | 109.5° |
| C2 | C9 | H10 | 116.2° | 115.5° |
| C9 | C2 | H1 | 108.3° | 109.5° |
| C9 | C10 | C11 | 60.8° | 60.0° |
| C10 | C9 | H10 | 116.6° | 117.5° |
| C9 | C10 | H11 | 119.9° | 117.5° |
| C9 | C10 | H12 | 119.9° | 117.5° |
| C11 | C10 | H11 | 119.9° | 117.5° |
| C11 | C10 | H12 | 119.9° | 117.5° |
| C10 | C11 | H14 | 119.9° | 117.6° |
| C10 | C11 | H13 | 119.9° | 117.5° |
| C2 | N1 | C3 | 127.5° | 120.0° |
| N1 | C2 | H1 | 109.2° | 109.5° |
| C2 | N1 | H5 | 104.8° | 120.0° |
| N1 | C3 | C6 | 123.1° | 120.8° |
| N1 | C3 | N2 | 119.8° | 120.8° |
| C3 | N1 | H5 | 104.8° | 120.0° |
| C6 | C3 | N2 | 117.1° | 118.3° |
| C3 | C6 | C7 | 139.6° | 135.1° |
| C3 | C6 | C5 | 116.5° | 118.7° |
| C3 | N2 | C4 | 120.1° | 121.1° |
| C6 | C7 | C8 | 109.1° | 106.8° |
| C7 | C6 | C5 | 103.8° | 106.2° |
| C6 | C7 | H7 | 125.4° | 126.6° |
| C7 | C8 | N4 | 107.2° | 109.8° |
| C8 | C7 | H7 | 125.5° | 126.6° |
| C7 | C8 | H8 | 126.4° | 125.0° |
| C6 | C5 | N4 | 107.7° | 107.1° |
| C6 | C5 | N3 | 125.8° | 118.6° |
| N2 | C4 | N3 | 127.6° | 122.7° |
| N2 | C4 | H6 | 116.2° | 118.7° |
| C8 | N4 | C5 | 112.1° | 110.1° |
| N4 | C8 | H8 | 126.4° | 125.1° |
| C8 | N4 | H9 | 123.9° | 125.0° |
| N4 | C5 | N3 | 126.4° | 134.3° |
| C5 | N4 | H9 | 124.0° | 125.0° |
| C5 | N3 | C4 | 112.9° | 120.7° |
| N3 | C4 | H6 | 116.2° | 118.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 115.6° |
| H14 | C11 | H13 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H3 | 119.9° | 120.0° |
| O1 | C1 | C2 | H4 | 119.9° | 119.9° |
| O1 | C1 | C2 | C9 | 166.5° | 55.0° |
| O1 | C1 | C2 | N1 | 70.7° | 65.0° |
| O1 | C1 | H3 | H4 | 120.2° | 120.0° |
| O1 | C1 | C2 | H1 | 49.2° | 175.0° |
| C1 | C2 | C9 | C11 | 95.6° | 60.0° |
| C1 | C2 | C9 | N1 | 122.7° | 120.0° |
| C1 | C2 | C9 | H1 | 117.2° | 119.9° |
| C1 | C2 | C9 | C10 | 163.1° | 128.6° |
| C1 | C2 | N1 | H1 | 119.2° | 119.9° |
| C1 | C2 | N1 | C3 | 137.4° | 154.9° |
| C1 | C2 | C9 | H10 | 49.3° | 85.7° |
| C2 | C1 | H3 | H4 | 120.2° | 120.0° |
| C1 | C2 | N1 | H5 | 15.1° | 25.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C11 | C9 | C2 | C10 | 67.5° | 68.6° |
| C11 | C9 | C2 | H10 | 144.9° | 145.7° |
| C11 | C9 | C10 | H10 | 106.3° | 107.5° |
| C9 | C11 | C10 | H14 | 109.6° | 107.5° |
| C9 | C11 | C10 | H13 | 109.7° | 107.5° |
| C11 | C9 | C2 | N1 | 141.7° | 180.0° |
| C11 | C9 | C10 | H11 | 109.7° | 107.5° |
| C11 | C9 | C10 | H12 | 109.7° | 107.5° |
| C9 | C11 | H14 | H13 | 144.4° | 145.6° |
| C11 | C9 | C2 | H1 | 21.6° | 59.9° |
| C2 | C9 | C10 | H10 | 147.5° | 145.0° |
| C9 | C2 | N1 | H1 | 119.4° | 120.0° |
| C9 | C2 | N1 | C3 | 101.2° | 85.0° |
| C9 | C2 | C1 | H3 | 73.6° | 175.0° |
| C9 | C2 | C1 | H4 | 46.6° | 64.9° |
| C2 | C9 | C10 | H11 | 3.4° | 0.0° |
| C2 | C9 | C10 | H12 | 144.1° | 144.9° |
| C2 | C9 | C11 | H14 | 141.4° | 145.0° |
| C2 | C9 | C11 | H13 | 0.7° | 0.0° |
| C9 | C2 | N1 | H5 | 136.4° | 95.0° |
| C10 | C9 | C2 | N1 | 74.2° | 111.4° |
| C9 | C10 | H11 | H12 | 144.3° | 145.6° |
| C10 | C9 | C2 | H1 | 45.8° | 8.7° |
| C11 | C10 | H11 | H12 | 144.3° | 145.8° |
| C10 | C11 | H14 | H13 | 144.4° | 145.7° |
| C2 | N1 | C3 | H5 | 122.4° | 179.9° |
| C2 | N1 | C3 | C6 | 173.1° | 180.0° |
| C2 | N1 | C3 | N2 | 6.2° | 0.0° |
| N1 | C2 | C9 | H10 | 73.5° | 34.3° |
| N1 | C2 | C1 | H3 | 49.2° | 55.0° |
| N1 | C2 | C1 | H4 | 169.4° | 175.0° |
| N1 | C3 | C6 | N2 | 179.3° | 180.0° |
| N1 | C3 | C6 | C7 | 0.5° | 0.1° |
| N1 | C3 | C6 | C5 | 179.9° | 180.0° |
| N1 | C3 | N2 | C4 | 179.8° | 180.0° |
| C3 | N1 | C2 | H1 | 18.2° | 35.0° |
| C3 | C6 | C7 | C5 | 179.4° | 179.9° |
| C3 | C6 | C7 | C8 | 178.8° | 179.9° |
| C6 | C3 | N2 | C4 | 0.9° | 0.0° |
| C3 | C6 | C5 | N4 | 178.7° | 179.9° |
| C3 | C6 | C5 | N3 | 0.4° | 0.1° |
| C3 | C6 | C7 | H7 | 1.2° | 0.1° |
| C6 | C3 | N1 | H5 | 64.5° | 0.1° |
| N2 | C3 | C6 | C7 | 179.8° | 179.9° |
| N2 | C3 | C6 | C5 | 0.8° | 0.0° |
| C3 | N2 | C4 | N3 | 0.5° | 0.0° |
| C3 | N2 | C4 | H6 | 179.5° | 180.0° |
| N2 | C3 | N1 | H5 | 116.2° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.1° | 0.0° |
| C7 | C6 | C5 | N4 | 0.9° | 0.0° |
| C7 | C6 | C5 | N3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C8 | N4 | H8 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.5° | 0.0° |
| C7 | C8 | N4 | H9 | 179.5° | 180.0° |
| C6 | C5 | N4 | C8 | 0.9° | 0.0° |
| C6 | C5 | N4 | N3 | 179.1° | 180.0° |
| C6 | C5 | N3 | C4 | 0.0° | 0.1° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | N4 | H9 | 179.1° | 180.0° |
| N2 | C4 | N3 | C5 | 0.0° | 0.0° |
| N2 | C4 | N3 | H6 | 180.0° | 180.0° |
| C8 | N4 | C5 | H9 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 180.0° | 180.0° |
| N4 | C8 | C7 | H7 | 179.9° | 180.0° |
| N4 | C5 | N3 | C4 | 179.0° | 180.0° |
| C5 | N4 | C8 | H8 | 179.5° | 180.0° |
| C5 | N3 | C4 | H6 | 180.0° | 179.9° |
| N3 | C5 | N4 | H9 | 0.0° | 0.0° |
| H10 | C9 | C10 | H11 | 144.0° | 145.0° |
| H10 | C9 | C10 | H12 | 3.4° | 0.1° |
| H10 | C9 | C11 | H14 | 3.3° | 0.0° |
| H10 | C9 | C11 | H13 | 144.0° | 145.0° |
| H10 | C9 | C2 | H1 | 166.5° | 154.4° |
| H3 | C1 | C2 | H1 | 169.1° | 65.0° |
| H3 | C1 | O1 | H2 | 60.1° | 60.0° |
| H4 | C1 | C2 | H1 | 70.8° | 55.1° |
| H4 | C1 | O1 | H2 | 60.0° | 60.0° |
| H11 | C10 | C11 | H14 | 140.7° | 145.0° |
| H11 | C10 | C11 | H13 | 0.0° | 0.0° |
| H12 | C10 | C11 | H14 | 0.1° | 0.1° |
| H12 | C10 | C11 | H13 | 140.6° | 145.1° |
| H1 | C2 | N1 | H5 | 104.1° | 144.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | N4 | H9 | 0.5° | 0.1° |
