A1ERA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.39Å | |
| C1 | O2 | sing | 1.43Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.39Å | |
| C4 | O5 | sing | 1.43Å | 1.39Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.39Å | |
| C6 | O7 | sing | 1.43Å | 1.39Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 112.3° | 109.5° |
| O1 | C1 | C2 | 108.8° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | H2 | 109.2° | 109.5° |
| O2 | C1 | C2 | 109.9° | 109.5° |
| C1 | O2 | H3 | 109.5° | 113.9° |
| O2 | C1 | H2 | 109.2° | 109.5° |
| C1 | C2 | O3 | 108.9° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C1 | C2 | C5 | 108.9° | 109.5° |
| C2 | C1 | H2 | 107.4° | 109.4° |
| O3 | C2 | C3 | 107.8° | 109.5° |
| O3 | C2 | C5 | 106.5° | 109.5° |
| C2 | O3 | H4 | 109.5° | 114.0° |
| C2 | C3 | C4 | 111.3° | 109.5° |
| C3 | C2 | C5 | 113.5° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C4 | O4 | 109.1° | 109.5° |
| C3 | C4 | O5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C3 | C4 | H7 | 107.7° | 109.5° |
| O4 | C4 | O5 | 112.2° | 109.5° |
| C4 | O4 | H8 | 109.5° | 114.1° |
| O4 | C4 | H7 | 109.4° | 109.4° |
| C4 | O5 | H9 | 109.5° | 114.0° |
| O5 | C4 | H7 | 109.5° | 109.5° |
| C2 | C5 | C6 | 112.3° | 109.5° |
| C2 | C5 | H11 | 108.8° | 109.5° |
| C2 | C5 | H10 | 108.8° | 109.5° |
| C5 | C6 | O6 | 110.3° | 109.5° |
| C5 | C6 | O7 | 109.3° | 109.5° |
| C6 | C5 | H11 | 108.8° | 109.5° |
| C6 | C5 | H10 | 108.7° | 109.5° |
| C5 | C6 | H12 | 107.1° | 109.5° |
| O6 | C6 | O7 | 112.4° | 109.5° |
| C6 | O6 | H13 | 109.5° | 114.0° |
| O6 | C6 | H12 | 108.8° | 109.4° |
| C6 | O7 | H14 | 109.5° | 114.0° |
| O7 | C6 | H12 | 108.7° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H11 | C5 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 121.1° | 120.0° |
| O1 | C1 | O2 | H2 | 121.2° | 120.0° |
| O1 | C1 | C2 | H2 | 118.1° | 120.0° |
| O1 | C1 | C2 | O3 | 66.4° | 51.4° |
| O1 | C1 | C2 | C3 | 175.0° | 171.4° |
| O1 | C1 | C2 | C5 | 49.4° | 68.6° |
| O1 | C1 | O2 | H3 | 180.0° | 55.6° |
| O2 | C1 | C2 | H2 | 118.7° | 120.0° |
| O2 | C1 | C2 | O3 | 170.3° | 171.4° |
| O2 | C1 | C2 | C3 | 51.8° | 68.6° |
| O2 | C1 | C2 | C5 | 73.9° | 51.4° |
| O2 | C1 | O1 | H1 | 180.0° | 59.9° |
| C1 | C2 | O3 | C3 | 120.5° | 120.0° |
| C1 | C2 | O3 | C5 | 117.3° | 120.0° |
| C1 | C2 | C3 | C5 | 123.1° | 120.0° |
| C1 | C2 | C3 | C4 | 115.0° | 59.6° |
| C1 | C2 | C5 | C6 | 177.1° | 57.6° |
| C1 | C2 | C3 | H6 | 124.7° | 60.4° |
| C1 | C2 | C3 | H5 | 5.3° | 179.6° |
| C1 | C2 | C5 | H11 | 62.5° | 177.6° |
| C1 | C2 | C5 | H10 | 56.7° | 62.4° |
| C2 | C1 | O1 | H1 | 58.2° | 180.0° |
| C2 | C1 | O2 | H3 | 58.8° | 64.4° |
| C1 | C2 | O3 | H4 | 180.0° | 180.0° |
| O3 | C2 | C3 | C5 | 117.8° | 120.0° |
| O3 | C2 | C3 | C4 | 4.2° | 60.4° |
| O3 | C2 | C5 | C6 | 65.7° | 62.4° |
| O3 | C2 | C3 | H6 | 116.1° | 179.5° |
| O3 | C2 | C3 | H5 | 124.5° | 59.6° |
| O3 | C2 | C5 | H11 | 54.8° | 57.5° |
| O3 | C2 | C5 | H10 | 174.0° | 177.6° |
| O3 | C2 | C1 | H2 | 51.7° | 68.6° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | O4 | 55.1° | 177.6° |
| C2 | C3 | C4 | O5 | 177.9° | 62.4° |
| C3 | C2 | C5 | C6 | 52.9° | 177.6° |
| C2 | C3 | H6 | H5 | 119.2° | 120.0° |
| C3 | C2 | C5 | H11 | 173.3° | 62.5° |
| C3 | C2 | C5 | H10 | 67.5° | 57.5° |
| C3 | C2 | O3 | H4 | 59.5° | 60.0° |
| C3 | C2 | C1 | H2 | 66.9° | 51.4° |
| C2 | C3 | C4 | H7 | 63.5° | 57.7° |
| C3 | C4 | O4 | O5 | 120.7° | 120.1° |
| C3 | C4 | O4 | H7 | 117.6° | 120.0° |
| C3 | C4 | O5 | H7 | 117.4° | 120.0° |
| C4 | C3 | C2 | C5 | 121.9° | 179.6° |
| C4 | C3 | H6 | H5 | 119.2° | 120.0° |
| C3 | C4 | O4 | H8 | 180.0° | 180.0° |
| C3 | C4 | O5 | H9 | 180.0° | 60.0° |
| O4 | C4 | O5 | H7 | 121.7° | 119.9° |
| O4 | C4 | C3 | H6 | 175.4° | 57.5° |
| O4 | C4 | C3 | H5 | 65.1° | 62.4° |
| O4 | C4 | O5 | H9 | 59.1° | 60.0° |
| O5 | C4 | C3 | H6 | 61.8° | 177.6° |
| O5 | C4 | C3 | H5 | 57.6° | 57.6° |
| O5 | C4 | O4 | H8 | 59.3° | 59.9° |
| C2 | C5 | C6 | H11 | 120.4° | 120.0° |
| C2 | C5 | C6 | H10 | 120.4° | 120.0° |
| C2 | C5 | C6 | O6 | 95.5° | 166.1° |
| C2 | C5 | C6 | O7 | 140.3° | 73.9° |
| C5 | C2 | C3 | H6 | 1.7° | 59.5° |
| C5 | C2 | C3 | H5 | 117.8° | 60.4° |
| C2 | C5 | H11 | H10 | 118.7° | 120.0° |
| C5 | C2 | O3 | H4 | 62.7° | 60.0° |
| C5 | C2 | C1 | H2 | 167.4° | 171.4° |
| C2 | C5 | C6 | H12 | 22.7° | 46.1° |
| C5 | C6 | O6 | O7 | 122.3° | 120.0° |
| C5 | C6 | O6 | H12 | 117.1° | 120.0° |
| C5 | C6 | O7 | H12 | 116.6° | 120.0° |
| C6 | C5 | H11 | H10 | 118.7° | 120.0° |
| C5 | C6 | O6 | H13 | 180.0° | 180.0° |
| C5 | C6 | O7 | H14 | 180.0° | 60.0° |
| O6 | C6 | O7 | H12 | 120.5° | 119.9° |
| O6 | C6 | C5 | H11 | 144.0° | 46.1° |
| O6 | C6 | C5 | H10 | 24.8° | 73.8° |
| O6 | C6 | O7 | H14 | 57.1° | 60.1° |
| O7 | C6 | C5 | H11 | 19.9° | 166.2° |
| O7 | C6 | C5 | H10 | 99.3° | 46.2° |
| O7 | C6 | O6 | H13 | 57.6° | 59.9° |
| H6 | C3 | C4 | H7 | 56.7° | 62.4° |
| H5 | C3 | C4 | H7 | 176.2° | 177.6° |
| H11 | C5 | C6 | H12 | 97.8° | 73.9° |
| H10 | C5 | C6 | H12 | 143.0° | 166.2° |
| H1 | O1 | C1 | H2 | 58.8° | 60.1° |
| H3 | O2 | C1 | H2 | 58.8° | 175.6° |
| H8 | O4 | C4 | H7 | 62.4° | 60.1° |
| H9 | O5 | C4 | H7 | 62.6° | 179.9° |
| H13 | O6 | C6 | H12 | 62.9° | 60.0° |
| H14 | O7 | C6 | H12 | 63.4° | 180.0° |
