A1AU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | sing | 1.43Å | 1.45Å | |
| C1 | O1 | sing | 1.43Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C5 | O5 | sing | 1.43Å | 1.49Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C8 | O2 | sing | 1.43Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | O7 | sing | 1.43Å | 1.50Å | |
| C3 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C11 | H94 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H95 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H74 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H73 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O6 | H63 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O1 | C1 | 114.0° | 114.0° |
| O1 | C11 | H94 | 109.5° | 109.5° |
| O1 | C11 | H11 | 109.5° | 109.4° |
| O1 | C11 | H95 | 109.5° | 109.5° |
| O1 | C1 | O5 | 109.9° | 109.6° |
| O1 | C1 | C2 | 117.3° | 109.6° |
| O1 | C1 | H1 | 106.4° | 109.6° |
| O5 | C1 | C2 | 110.3° | 108.7° |
| C1 | O5 | C5 | 123.8° | 114.8° |
| O5 | C1 | H1 | 106.6° | 109.7° |
| C1 | C2 | O2 | 111.1° | 111.5° |
| C1 | C2 | C3 | 106.4° | 108.6° |
| C1 | C2 | H2 | 109.3° | 109.3° |
| C2 | C1 | H1 | 105.6° | 109.6° |
| O5 | C5 | C4 | 114.1° | 110.0° |
| O5 | C5 | C6 | 104.4° | 109.4° |
| O5 | C5 | H5 | 108.7° | 109.4° |
| O2 | C2 | C3 | 108.6° | 108.4° |
| C2 | O2 | C8 | 118.4° | 113.0° |
| O2 | C2 | H2 | 111.3° | 109.5° |
| C2 | C3 | C7 | 113.3° | 108.3° |
| C2 | C3 | C4 | 110.7° | 108.5° |
| C3 | C2 | H2 | 110.0° | 109.4° |
| C2 | C3 | H3 | 106.4° | 109.6° |
| O2 | C8 | C10 | 108.4° | 109.4° |
| O2 | C8 | C9 | 112.9° | 109.3° |
| O2 | C8 | O7 | 109.7° | 110.2° |
| C10 | C8 | C9 | 111.4° | 109.3° |
| C10 | C8 | O7 | 105.0° | 109.4° |
| C8 | C10 | H74 | 109.5° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H73 | 109.5° | 109.5° |
| C9 | C8 | O7 | 109.1° | 109.2° |
| C8 | C9 | H93 | 109.5° | 109.4° |
| C8 | C9 | H92 | 109.4° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | O7 | C7 | 118.7° | 114.5° |
| O7 | C7 | C3 | 118.4° | 108.2° |
| O7 | C7 | H72 | 107.2° | 109.7° |
| O7 | C7 | H71 | 107.2° | 109.7° |
| C7 | C3 | C4 | 113.4° | 111.1° |
| C3 | C7 | H72 | 107.2° | 109.7° |
| C3 | C7 | H71 | 107.2° | 109.8° |
| C7 | C3 | H3 | 106.2° | 109.6° |
| C3 | C4 | O4 | 114.7° | 109.6° |
| C3 | C4 | C5 | 106.9° | 108.5° |
| C3 | C4 | H41 | 106.4° | 109.7° |
| C4 | C3 | H3 | 106.1° | 109.8° |
| O4 | C4 | C5 | 113.7° | 109.7° |
| O4 | C4 | H41 | 107.9° | 109.6° |
| C4 | O4 | H42 | 109.5° | 114.0° |
| C4 | C5 | C6 | 112.6° | 109.4° |
| C5 | C4 | H41 | 106.8° | 109.6° |
| C4 | C5 | H5 | 108.3° | 109.4° |
| C5 | C6 | O6 | 101.4° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.3° |
| C5 | C6 | H61 | 111.4° | 109.5° |
| C5 | C6 | H62 | 111.4° | 109.5° |
| O6 | C6 | H61 | 111.5° | 109.5° |
| O6 | C6 | H62 | 111.4° | 109.5° |
| C6 | O6 | H63 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H94 | C11 | H11 | 109.5° | 109.5° |
| H94 | C11 | H95 | 109.5° | 109.4° |
| H11 | C11 | H95 | 109.5° | 109.5° |
| H74 | C10 | H10 | 109.4° | 109.4° |
| H74 | C10 | H73 | 109.5° | 109.5° |
| H10 | C10 | H73 | 109.4° | 109.4° |
| H93 | C9 | H92 | 109.5° | 109.5° |
| H93 | C9 | H91 | 109.4° | 109.4° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H72 | C7 | H71 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O1 | C1 | O5 | 53.4° | 65.0° |
| C11 | O1 | C1 | C2 | 73.6° | 175.8° |
| O1 | C11 | H94 | H11 | 120.0° | 120.0° |
| O1 | C11 | H94 | H95 | 120.0° | 120.0° |
| O1 | C11 | H11 | H95 | 120.0° | 120.0° |
| C11 | O1 | C1 | H1 | 168.5° | 55.5° |
| O1 | C1 | O5 | C2 | 130.9° | 119.7° |
| O1 | C1 | O5 | H1 | 114.9° | 120.4° |
| O1 | C1 | C2 | H1 | 118.3° | 120.3° |
| O1 | C1 | O5 | C5 | 165.3° | 179.8° |
| O1 | C1 | C2 | O2 | 66.1° | 61.7° |
| O1 | C1 | C2 | C3 | 175.8° | 178.8° |
| O1 | C1 | C2 | H2 | 57.1° | 59.5° |
| C1 | O1 | C11 | H94 | 180.0° | 60.0° |
| C1 | O1 | C11 | H11 | 60.0° | 180.0° |
| C1 | O1 | C11 | H95 | 60.0° | 60.0° |
| O5 | C1 | C2 | H1 | 114.9° | 120.0° |
| O5 | C1 | C2 | O2 | 167.1° | 178.5° |
| O5 | C1 | C2 | C3 | 49.0° | 59.1° |
| C1 | O5 | C5 | C4 | 33.4° | 59.5° |
| C1 | O5 | C5 | C6 | 156.7° | 179.7° |
| O5 | C1 | C2 | H2 | 69.7° | 60.2° |
| C1 | O5 | C5 | H5 | 87.6° | 60.7° |
| C2 | C1 | O5 | C5 | 34.5° | 60.4° |
| C1 | C2 | O2 | C3 | 116.8° | 119.6° |
| C1 | C2 | O2 | H2 | 122.0° | 121.1° |
| C1 | C2 | C3 | H2 | 118.2° | 119.3° |
| C1 | C2 | O2 | C8 | 176.9° | 179.0° |
| C1 | C2 | C3 | C7 | 162.6° | 179.3° |
| C1 | C2 | C3 | C4 | 68.7° | 60.0° |
| C1 | C2 | C3 | H3 | 46.2° | 59.8° |
| O5 | C5 | C4 | C3 | 44.9° | 56.9° |
| O5 | C5 | C4 | O4 | 82.7° | 62.9° |
| O5 | C5 | C4 | C6 | 118.7° | 120.1° |
| O5 | C5 | C4 | H5 | 121.2° | 120.2° |
| O5 | C5 | C6 | H5 | 115.8° | 119.7° |
| O5 | C5 | C6 | O6 | 55.0° | 64.4° |
| O5 | C5 | C4 | H41 | 158.4° | 176.7° |
| O5 | C5 | C6 | H61 | 173.7° | 175.6° |
| O5 | C5 | C6 | H62 | 63.7° | 55.6° |
| C5 | O5 | C1 | H1 | 79.8° | 59.5° |
| O2 | C2 | C3 | H2 | 122.0° | 119.3° |
| C2 | O2 | C8 | C10 | 171.0° | 178.1° |
| C2 | O2 | C8 | C9 | 65.1° | 62.2° |
| C2 | O2 | C8 | O7 | 56.8° | 57.9° |
| O2 | C2 | C3 | C7 | 42.8° | 57.9° |
| O2 | C2 | C3 | C4 | 171.5° | 178.6° |
| O2 | C2 | C1 | H1 | 52.3° | 58.6° |
| O2 | C2 | C3 | H3 | 73.5° | 61.6° |
| C3 | C2 | O2 | C8 | 60.1° | 59.5° |
| C2 | C3 | C7 | O7 | 29.0° | 56.1° |
| C2 | C3 | C7 | C4 | 127.3° | 119.0° |
| C2 | C3 | C7 | H3 | 116.5° | 119.5° |
| C2 | C3 | C4 | H3 | 115.1° | 119.7° |
| C2 | C3 | C4 | O4 | 60.5° | 61.4° |
| C2 | C3 | C4 | C5 | 66.5° | 58.4° |
| C2 | C3 | C4 | H41 | 179.6° | 178.2° |
| C3 | C2 | C1 | H1 | 65.9° | 60.9° |
| C2 | C3 | C7 | H72 | 150.2° | 175.7° |
| C2 | C3 | C7 | H71 | 92.3° | 63.6° |
| O2 | C8 | C10 | C9 | 124.8° | 119.7° |
| O2 | C8 | C10 | O7 | 117.2° | 120.8° |
| O2 | C8 | C9 | O7 | 122.2° | 120.7° |
| O2 | C8 | O7 | C7 | 36.6° | 57.0° |
| C8 | O2 | C2 | H2 | 61.1° | 59.8° |
| O2 | C8 | C10 | H74 | 180.0° | 60.0° |
| O2 | C8 | C10 | H10 | 60.0° | 180.0° |
| O2 | C8 | C10 | H73 | 60.0° | 60.0° |
| O2 | C8 | C9 | H93 | 180.0° | 60.0° |
| O2 | C8 | C9 | H92 | 60.0° | 180.0° |
| O2 | C8 | C9 | H91 | 60.0° | 60.0° |
| C10 | C8 | C9 | O7 | 115.5° | 119.6° |
| C10 | C8 | O7 | C7 | 152.9° | 177.3° |
| C8 | C10 | H74 | H10 | 120.0° | 120.0° |
| C8 | C10 | H74 | H73 | 120.0° | 120.0° |
| C8 | C10 | H10 | H73 | 120.0° | 120.0° |
| C10 | C8 | C9 | H93 | 57.8° | 179.7° |
| C10 | C8 | C9 | H92 | 62.3° | 60.3° |
| C10 | C8 | C9 | H91 | 177.7° | 59.7° |
| C9 | C8 | O7 | C7 | 87.6° | 63.1° |
| C9 | C8 | C10 | H74 | 55.2° | 59.7° |
| C9 | C8 | C10 | H10 | 175.2° | 60.3° |
| C9 | C8 | C10 | H73 | 64.8° | 179.7° |
| C8 | C9 | H93 | H92 | 120.0° | 120.0° |
| C8 | C9 | H93 | H91 | 120.0° | 120.0° |
| C8 | C9 | H92 | H91 | 120.0° | 120.1° |
| C8 | O7 | C7 | C3 | 26.8° | 57.2° |
| O7 | C8 | C10 | H74 | 62.8° | 179.2° |
| O7 | C8 | C10 | H10 | 57.2° | 59.2° |
| O7 | C8 | C10 | H73 | 177.2° | 60.7° |
| O7 | C8 | C9 | H93 | 57.8° | 60.7° |
| O7 | C8 | C9 | H92 | 177.8° | 59.3° |
| O7 | C8 | C9 | H91 | 62.2° | 179.4° |
| C8 | O7 | C7 | H72 | 148.1° | 176.8° |
| C8 | O7 | C7 | H71 | 94.5° | 62.6° |
| O7 | C7 | C3 | H72 | 121.3° | 119.6° |
| O7 | C7 | C3 | H71 | 121.3° | 119.7° |
| O7 | C7 | C3 | C4 | 156.3° | 175.1° |
| O7 | C7 | H72 | H71 | 116.0° | 120.6° |
| O7 | C7 | C3 | H3 | 87.5° | 63.4° |
| C7 | C3 | C4 | H3 | 116.2° | 121.4° |
| C7 | C3 | C4 | O4 | 68.2° | 57.6° |
| C7 | C3 | C4 | C5 | 164.8° | 177.3° |
| C7 | C3 | C2 | H2 | 79.2° | 61.4° |
| C7 | C3 | C4 | H41 | 51.0° | 62.9° |
| C3 | C7 | H72 | H71 | 115.9° | 120.7° |
| C3 | C4 | O4 | C5 | 123.4° | 119.0° |
| C3 | C4 | O4 | H41 | 118.3° | 120.5° |
| C3 | C4 | C5 | H41 | 113.5° | 119.8° |
| C3 | C4 | C5 | C6 | 163.6° | 177.0° |
| C4 | C3 | C2 | H2 | 49.5° | 59.3° |
| C3 | C4 | O4 | H42 | 180.0° | 179.0° |
| C3 | C4 | C5 | H5 | 76.3° | 63.3° |
| C4 | C3 | C7 | H72 | 82.4° | 65.2° |
| C4 | C3 | C7 | H71 | 35.0° | 55.4° |
| O4 | C4 | C5 | H41 | 118.9° | 120.4° |
| O4 | C4 | C5 | C6 | 36.0° | 57.3° |
| O4 | C4 | C5 | H5 | 156.1° | 176.9° |
| O4 | C4 | C3 | H3 | 175.6° | 179.0° |
| C4 | C5 | C6 | H5 | 120.0° | 119.7° |
| C4 | C5 | C6 | O6 | 179.3° | 175.0° |
| C5 | C4 | O4 | H42 | 56.6° | 60.0° |
| C4 | C5 | C6 | H61 | 62.0° | 55.0° |
| C4 | C5 | C6 | H62 | 60.6° | 65.0° |
| C5 | C4 | C3 | H3 | 48.6° | 61.3° |
| C5 | C6 | O6 | H61 | 118.7° | 120.0° |
| C5 | C6 | O6 | H62 | 118.7° | 120.0° |
| C6 | C5 | C4 | H41 | 82.8° | 63.1° |
| C5 | C6 | H61 | H62 | 123.7° | 120.0° |
| C5 | C6 | O6 | H63 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 60.8° | 55.3° |
| O6 | C6 | H61 | H62 | 123.8° | 120.0° |
| H2 | C2 | C1 | H1 | 175.4° | 179.8° |
| H2 | C2 | C3 | H3 | 164.5° | 179.1° |
| H41 | C4 | O4 | H42 | 61.7° | 60.4° |
| H41 | C4 | C5 | H5 | 37.3° | 56.5° |
| H41 | C4 | C3 | H3 | 65.2° | 58.5° |
| H5 | C5 | C6 | H61 | 57.9° | 64.7° |
| H5 | C5 | C6 | H62 | 179.4° | 175.3° |
| H61 | C6 | O6 | H63 | 61.3° | 59.9° |
| H62 | C6 | O6 | H63 | 61.3° | 60.0° |
| H94 | C11 | H11 | H95 | 120.0° | 120.0° |
| H74 | C10 | H10 | H73 | 120.0° | 120.0° |
| H93 | C9 | H92 | H91 | 120.0° | 120.0° |
| H72 | C7 | C3 | H3 | 33.7° | 56.3° |
| H71 | C7 | C3 | H3 | 151.2° | 176.9° |
