A4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| H2 | C2 | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.44Å | 1.43Å | |
| C2 | O2 | sing | 1.44Å | 1.43Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C31 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| H4 | C4 | sing | 1.08Å | 1.08Å | |
| C4 | C53 | sing | 1.39Å | 1.42Å | Aromatic |
| C53 | C6 | sing | 1.47Å | 1.41Å | |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N6 | sing | 1.36Å | 1.40Å | |
| C51 | N6 | sing | 1.39Å | 1.39Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C51 | C7 | doub | 1.36Å | 1.44Å | Aromatic |
| C12 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| H10 | C10 | sing | 1.08Å | 1.08Å | |
| H11 | C11 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.42Å | 1.44Å | Aromatic |
| C33 | C13 | sing | 1.46Å | 1.42Å | Aromatic |
| O1 | C31 | sing | 1.37Å | 1.38Å | |
| C31 | C32 | sing | 1.40Å | 1.43Å | Aromatic |
| O2 | C32 | sing | 1.36Å | 1.37Å | |
| C32 | C33 | doub | 1.40Å | 1.45Å | Aromatic |
| C33 | C52 | sing | 1.39Å | 1.43Å | Aromatic |
| C52 | C51 | sing | 1.40Å | 1.39Å | Aromatic |
| C53 | C52 | doub | 1.40Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H2 | C2 | O1 | 109.7° | 110.7° |
| H2 | C2 | O2 | 109.7° | 110.6° |
| H2 | C2 | H2A | 109.3° | 110.5° |
| O1 | C2 | O2 | 108.9° | 103.6° |
| O1 | C2 | H2A | 109.7° | 110.6° |
| C2 | O1 | C31 | 104.4° | 105.6° |
| O2 | C2 | H2A | 109.7° | 110.6° |
| C2 | O2 | C32 | 104.9° | 105.6° |
| C31 | C4 | H4 | 120.7° | 120.1° |
| C31 | C4 | C53 | 118.6° | 119.9° |
| C4 | C31 | O1 | 129.4° | 129.8° |
| C4 | C31 | C32 | 120.7° | 122.1° |
| H4 | C4 | C53 | 120.7° | 120.0° |
| C4 | C53 | C6 | 134.1° | 138.4° |
| C4 | C53 | C52 | 119.0° | 117.2° |
| C53 | C6 | O6 | 129.0° | 125.9° |
| C53 | C6 | N6 | 107.3° | 108.2° |
| C6 | C53 | C52 | 107.0° | 104.4° |
| O6 | C6 | N6 | 123.6° | 125.9° |
| C6 | N6 | C51 | 109.2° | 110.3° |
| C6 | N6 | HN6 | 125.4° | 124.8° |
| C51 | N6 | HN6 | 125.4° | 124.9° |
| N6 | C51 | C7 | 133.7° | 135.6° |
| N6 | C51 | C52 | 106.8° | 106.6° |
| C51 | C7 | C12 | 117.9° | 121.0° |
| C51 | C7 | H7 | 121.0° | 119.5° |
| C7 | C51 | C52 | 119.5° | 117.8° |
| C12 | C7 | H7 | 121.1° | 119.5° |
| C7 | C12 | C8 | 119.7° | 120.0° |
| C7 | C12 | C13 | 121.3° | 121.5° |
| C12 | C8 | C9 | 120.8° | 120.0° |
| C12 | C8 | H8 | 119.6° | 119.9° |
| C8 | C12 | C13 | 118.9° | 118.5° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.2° | 121.0° |
| C8 | C9 | H9 | 119.9° | 119.4° |
| C10 | C9 | H9 | 119.9° | 119.5° |
| C9 | C10 | C11 | 120.4° | 120.6° |
| C9 | C10 | H10 | 119.8° | 119.7° |
| C11 | C10 | H10 | 119.8° | 119.7° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C10 | C11 | C13 | 120.7° | 119.8° |
| H11 | C11 | C13 | 119.7° | 120.1° |
| C11 | C13 | C12 | 118.9° | 120.0° |
| C11 | C13 | C33 | 120.4° | 122.1° |
| C12 | C13 | C33 | 120.7° | 117.8° |
| C13 | C33 | C32 | 129.9° | 125.8° |
| C13 | C33 | C52 | 116.1° | 116.4° |
| O1 | C31 | C32 | 109.5° | 108.2° |
| C31 | C32 | O2 | 108.7° | 108.9° |
| C31 | C32 | C33 | 121.9° | 119.0° |
| O2 | C32 | C33 | 129.1° | 132.1° |
| C32 | C33 | C52 | 114.0° | 117.7° |
| C33 | C52 | C51 | 124.4° | 125.5° |
| C33 | C52 | C53 | 125.8° | 124.1° |
| C51 | C52 | C53 | 109.8° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H2 | C2 | O1 | O2 | 120.0° | 118.6° |
| H2 | C2 | O1 | H2A | 120.0° | 122.9° |
| H2 | C2 | O2 | H2A | 120.0° | 122.8° |
| H2 | C2 | O1 | C31 | 101.3° | 91.2° |
| H2 | C2 | O2 | C32 | 101.4° | 91.3° |
| O1 | C2 | O2 | H2A | 120.0° | 118.6° |
| C2 | O1 | C31 | C4 | 175.9° | 162.5° |
| C2 | O1 | C31 | C32 | 11.7° | 17.4° |
| O1 | C2 | O2 | C32 | 18.6° | 27.4° |
| O2 | C2 | O1 | C31 | 18.8° | 27.4° |
| C2 | O2 | C32 | C31 | 11.1° | 17.5° |
| C2 | O2 | C32 | C33 | 176.0° | 162.6° |
| H2A | C2 | O1 | C31 | 138.8° | 145.9° |
| H2A | C2 | O2 | C32 | 138.6° | 145.9° |
| C31 | C4 | H4 | C53 | 180.0° | 179.9° |
| C31 | C4 | C53 | C6 | 179.3° | 179.9° |
| C4 | C31 | O1 | C32 | 172.4° | 179.9° |
| C4 | C31 | C32 | O2 | 173.6° | 179.9° |
| C4 | C31 | C32 | C33 | 0.0° | 0.1° |
| C31 | C4 | C53 | C52 | 0.3° | 0.1° |
| H4 | C4 | C53 | C6 | 0.7° | 0.1° |
| H4 | C4 | C31 | O1 | 8.6° | 0.3° |
| H4 | C4 | C31 | C32 | 179.8° | 179.9° |
| H4 | C4 | C53 | C52 | 179.7° | 179.8° |
| C4 | C53 | C6 | C52 | 179.6° | 180.0° |
| C4 | C53 | C6 | O6 | 2.6° | 0.0° |
| C4 | C53 | C6 | N6 | 179.4° | 179.9° |
| C53 | C4 | C31 | O1 | 171.4° | 179.8° |
| C53 | C4 | C31 | C32 | 0.2° | 0.0° |
| C4 | C53 | C52 | C33 | 0.0° | 0.0° |
| C4 | C53 | C52 | C51 | 179.7° | 180.0° |
| C53 | C6 | O6 | N6 | 176.3° | 179.9° |
| C53 | C6 | N6 | C51 | 0.3° | 0.2° |
| C53 | C6 | N6 | HN6 | 179.7° | 179.8° |
| C6 | C53 | C52 | C33 | 179.6° | 180.0° |
| C6 | C53 | C52 | C51 | 0.0° | 0.0° |
| O6 | C6 | N6 | C51 | 177.3° | 179.9° |
| O6 | C6 | N6 | HN6 | 2.6° | 0.1° |
| O6 | C6 | C53 | C52 | 177.0° | 179.9° |
| C6 | N6 | C51 | HN6 | 180.0° | 180.0° |
| C6 | N6 | C51 | C7 | 179.8° | 179.9° |
| C6 | N6 | C51 | C52 | 0.3° | 0.1° |
| N6 | C6 | C53 | C52 | 0.2° | 0.1° |
| N6 | C51 | C7 | C52 | 179.4° | 179.9° |
| N6 | C51 | C7 | C12 | 179.1° | 180.0° |
| N6 | C51 | C7 | H7 | 0.9° | 0.0° |
| N6 | C51 | C52 | C33 | 179.5° | 179.9° |
| N6 | C51 | C52 | C53 | 0.2° | 0.1° |
| HN6 | N6 | C51 | C7 | 0.2° | 0.1° |
| HN6 | N6 | C51 | C52 | 179.7° | 179.8° |
| C51 | C7 | C12 | H7 | 180.0° | 180.0° |
| C51 | C7 | C12 | C8 | 179.5° | 180.0° |
| C51 | C7 | C12 | C13 | 0.5° | 0.0° |
| C7 | C51 | C52 | C33 | 0.1° | 0.0° |
| C7 | C51 | C52 | C53 | 179.7° | 180.0° |
| C7 | C12 | C8 | C13 | 179.0° | 179.9° |
| C7 | C12 | C8 | C9 | 179.8° | 179.9° |
| C7 | C12 | C8 | H8 | 0.2° | 0.2° |
| C7 | C12 | C13 | C11 | 179.7° | 179.9° |
| C7 | C12 | C13 | C33 | 0.5° | 0.2° |
| C12 | C7 | C51 | C52 | 0.3° | 0.1° |
| H7 | C7 | C12 | C8 | 0.5° | 0.0° |
| H7 | C7 | C12 | C13 | 179.5° | 180.0° |
| H7 | C7 | C51 | C52 | 179.7° | 179.9° |
| C12 | C8 | C9 | H8 | 180.0° | 180.0° |
| C12 | C8 | C9 | C10 | 0.6° | 0.1° |
| C12 | C8 | C9 | H9 | 179.3° | 179.9° |
| C8 | C12 | C13 | C11 | 0.7° | 0.2° |
| C8 | C12 | C13 | C33 | 179.5° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C8 | C9 | C10 | H10 | 179.5° | 179.9° |
| C9 | C8 | C12 | C13 | 0.7° | 0.2° |
| H8 | C8 | C9 | C10 | 179.4° | 179.9° |
| H8 | C8 | C9 | H9 | 0.7° | 0.1° |
| H8 | C8 | C12 | C13 | 179.3° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C9 | C10 | C11 | C13 | 0.5° | 0.0° |
| H9 | C9 | C10 | C11 | 179.5° | 179.9° |
| H9 | C9 | C10 | H10 | 0.5° | 0.1° |
| C10 | C11 | H11 | C13 | 180.0° | 180.0° |
| C10 | C11 | C13 | C12 | 0.6° | 0.1° |
| C10 | C11 | C13 | C33 | 179.6° | 179.9° |
| H10 | C10 | C11 | H11 | 0.5° | 0.1° |
| H10 | C10 | C11 | C13 | 179.5° | 179.9° |
| H11 | C11 | C13 | C12 | 179.4° | 179.9° |
| H11 | C11 | C13 | C33 | 0.4° | 0.1° |
| C11 | C13 | C12 | C33 | 179.7° | 180.0° |
| C11 | C13 | C33 | C32 | 0.7° | 0.2° |
| C11 | C13 | C33 | C52 | 179.9° | 179.7° |
| C12 | C13 | C33 | C32 | 179.1° | 179.8° |
| C12 | C13 | C33 | C52 | 0.3° | 0.3° |
| C13 | C33 | C32 | C31 | 179.6° | 179.8° |
| C13 | C33 | C32 | O2 | 7.5° | 0.2° |
| C13 | C33 | C32 | C52 | 179.4° | 179.9° |
| C13 | C33 | C52 | C51 | 0.1° | 0.2° |
| C13 | C33 | C52 | C53 | 179.7° | 179.8° |
| O1 | C31 | C32 | O2 | 0.4° | 0.0° |
| O1 | C31 | C32 | C33 | 173.2° | 180.0° |
| C31 | C32 | O2 | C33 | 173.0° | 180.0° |
| C31 | C32 | C33 | C52 | 0.2° | 0.2° |
| O2 | C32 | C33 | C52 | 172.0° | 179.9° |
| C32 | C33 | C52 | C51 | 179.4° | 179.8° |
| C32 | C33 | C52 | C53 | 0.2° | 0.1° |
| C33 | C52 | C51 | C53 | 179.6° | 179.9° |
