A1H87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O6 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C7 | sing | 1.53Å | 1.53Å | |
| O3 | C8 | sing | 1.43Å | 1.43Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | O4 | sing | 1.43Å | 1.41Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| O2 | C6 | sing | 1.43Å | 1.42Å | |
| O2 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | O1 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| C2 | C | sing | 1.53Å | 1.57Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| O | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C12 | C11 | 99.2° | 109.5° |
| O6 | C12 | C13 | 112.0° | 109.5° |
| C12 | O6 | H1 | 109.5° | 114.0° |
| O6 | C12 | H2 | 112.9° | 109.5° |
| C11 | C12 | C13 | 108.9° | 109.5° |
| C12 | C11 | O5 | 110.2° | 109.5° |
| C11 | C12 | H2 | 111.4° | 109.4° |
| C12 | C11 | H6 | 109.3° | 109.5° |
| C12 | C11 | H7 | 109.3° | 109.5° |
| C13 | C12 | H2 | 111.7° | 109.4° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C11 | O5 | C10 | 113.8° | 114.0° |
| O5 | C11 | H6 | 109.3° | 109.5° |
| O5 | C11 | H7 | 109.3° | 109.5° |
| O5 | C10 | C7 | 109.3° | 109.5° |
| O5 | C10 | H8 | 109.5° | 109.5° |
| O5 | C10 | H9 | 109.5° | 109.5° |
| C10 | C7 | C9 | 105.7° | 109.4° |
| C10 | C7 | C8 | 108.2° | 109.5° |
| C10 | C7 | C6 | 113.3° | 109.5° |
| C7 | C10 | H8 | 109.5° | 109.4° |
| C7 | C10 | H9 | 109.5° | 109.5° |
| O3 | C8 | C7 | 112.4° | 109.5° |
| O3 | C8 | H13 | 108.7° | 109.4° |
| O3 | C8 | H14 | 108.7° | 109.5° |
| C8 | O3 | H15 | 109.5° | 114.0° |
| C7 | C9 | O4 | 113.5° | 109.5° |
| C9 | C7 | C8 | 109.7° | 109.5° |
| C9 | C7 | C6 | 112.0° | 109.5° |
| C7 | C9 | H10 | 108.5° | 109.4° |
| C7 | C9 | H11 | 108.5° | 109.5° |
| O4 | C9 | H10 | 108.5° | 109.4° |
| O4 | C9 | H11 | 108.5° | 109.5° |
| C9 | O4 | H12 | 109.5° | 114.0° |
| C8 | C7 | C6 | 107.9° | 109.5° |
| C7 | C8 | H13 | 108.7° | 109.5° |
| C7 | C8 | H14 | 108.7° | 109.5° |
| C7 | C6 | O2 | 109.7° | 109.4° |
| C7 | C6 | H16 | 109.4° | 109.5° |
| C7 | C6 | H17 | 109.4° | 109.5° |
| C6 | O2 | C5 | 113.3° | 114.0° |
| O2 | C6 | H16 | 109.4° | 109.5° |
| O2 | C6 | H17 | 109.4° | 109.5° |
| O2 | C5 | C3 | 112.1° | 109.4° |
| O2 | C5 | H18 | 108.8° | 109.5° |
| O2 | C5 | H19 | 108.8° | 109.5° |
| C5 | C3 | O1 | 111.1° | 109.5° |
| C5 | C3 | C4 | 109.7° | 109.5° |
| C3 | C5 | H18 | 108.8° | 109.5° |
| C3 | C5 | H19 | 108.8° | 109.5° |
| C5 | C3 | H20 | 108.0° | 109.5° |
| O1 | C3 | C4 | 111.3° | 109.4° |
| C3 | O1 | C2 | 112.7° | 113.9° |
| O1 | C3 | H20 | 108.7° | 109.5° |
| C4 | C3 | H20 | 108.0° | 109.5° |
| C3 | C4 | H21 | 109.5° | 109.4° |
| C3 | C4 | H22 | 109.4° | 109.5° |
| C3 | C4 | H23 | 109.5° | 109.5° |
| O1 | C2 | C | 115.8° | 109.4° |
| O1 | C2 | H24 | 107.9° | 109.5° |
| O1 | C2 | H25 | 107.9° | 109.5° |
| O | C | C2 | 108.9° | 109.5° |
| O | C | C1 | 105.3° | 109.5° |
| O | C | H26 | 110.1° | 109.5° |
| C | O | H30 | 109.5° | 114.0° |
| C2 | C | C1 | 115.7° | 109.5° |
| C | C2 | H24 | 107.8° | 109.5° |
| C | C2 | H25 | 107.9° | 109.4° |
| C2 | C | H26 | 108.0° | 109.5° |
| C1 | C | H26 | 108.8° | 109.4° |
| C | C1 | H27 | 109.5° | 109.4° |
| C | C1 | H28 | 109.5° | 109.5° |
| C | C1 | H29 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H21 | C4 | H22 | 109.5° | 109.5° |
| H21 | C4 | H23 | 109.4° | 109.4° |
| H22 | C4 | H23 | 109.5° | 109.5° |
| H24 | C2 | H25 | 109.5° | 109.5° |
| H27 | C1 | H28 | 109.5° | 109.5° |
| H27 | C1 | H29 | 109.5° | 109.5° |
| H28 | C1 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C12 | C11 | C13 | 117.1° | 120.0° |
| O6 | C12 | C11 | H2 | 119.2° | 120.0° |
| O6 | C12 | C13 | H2 | 127.8° | 120.0° |
| O6 | C12 | C11 | O5 | 55.9° | 65.0° |
| O6 | C12 | C13 | H3 | 180.0° | 60.1° |
| O6 | C12 | C13 | H4 | 60.0° | 180.0° |
| O6 | C12 | C13 | H5 | 60.0° | 60.0° |
| O6 | C12 | C11 | H6 | 64.2° | 175.0° |
| O6 | C12 | C11 | H7 | 176.0° | 55.0° |
| C11 | C12 | C13 | H2 | 123.5° | 120.0° |
| C12 | C11 | O5 | H6 | 120.1° | 120.0° |
| C12 | C11 | O5 | H7 | 120.1° | 120.0° |
| C12 | C11 | O5 | C10 | 144.9° | 180.0° |
| C11 | C12 | O6 | H1 | 180.0° | 60.0° |
| C11 | C12 | C13 | H3 | 71.4° | 60.0° |
| C11 | C12 | C13 | H4 | 168.7° | 60.0° |
| C11 | C12 | C13 | H5 | 48.7° | 180.0° |
| C12 | C11 | H6 | H7 | 119.7° | 120.0° |
| C13 | C12 | C11 | O5 | 61.2° | 175.0° |
| C13 | C12 | O6 | H1 | 65.2° | 60.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C13 | C12 | C11 | H6 | 178.7° | 55.0° |
| C13 | C12 | C11 | H7 | 58.9° | 65.0° |
| C11 | O5 | C10 | C7 | 179.1° | 180.0° |
| O5 | C11 | C12 | H2 | 175.1° | 55.0° |
| O5 | C11 | H6 | H7 | 119.6° | 119.9° |
| C11 | O5 | C10 | H8 | 61.0° | 60.0° |
| C11 | O5 | C10 | H9 | 59.1° | 60.0° |
| O5 | C10 | C7 | H8 | 120.0° | 120.0° |
| O5 | C10 | C7 | H9 | 120.0° | 120.1° |
| O5 | C10 | C7 | C9 | 55.5° | 60.0° |
| O5 | C10 | C7 | C8 | 61.9° | 60.0° |
| O5 | C10 | C7 | C6 | 178.5° | 180.0° |
| C10 | O5 | C11 | H6 | 95.0° | 60.0° |
| C10 | O5 | C11 | H7 | 24.8° | 60.0° |
| O5 | C10 | H8 | H9 | 120.1° | 120.0° |
| C10 | C7 | C8 | O3 | 29.9° | 60.1° |
| C10 | C7 | C9 | C8 | 116.4° | 120.0° |
| C10 | C7 | C9 | C6 | 123.8° | 120.0° |
| C10 | C7 | C9 | O4 | 147.3° | 60.0° |
| C10 | C7 | C8 | C6 | 122.9° | 120.0° |
| C10 | C7 | C6 | O2 | 54.4° | 180.0° |
| C7 | C10 | H8 | H9 | 120.1° | 120.0° |
| C10 | C7 | C9 | H10 | 92.1° | 60.0° |
| C10 | C7 | C9 | H11 | 26.7° | 179.9° |
| C10 | C7 | C8 | H13 | 150.3° | 180.0° |
| C10 | C7 | C8 | H14 | 90.5° | 60.0° |
| C10 | C7 | C6 | H16 | 65.7° | 60.1° |
| C10 | C7 | C6 | H17 | 174.4° | 60.0° |
| O3 | C8 | C7 | C9 | 144.7° | 180.0° |
| O3 | C8 | C7 | H13 | 120.4° | 120.0° |
| O3 | C8 | C7 | H14 | 120.4° | 120.0° |
| O3 | C8 | C7 | C6 | 93.0° | 59.9° |
| O3 | C8 | H13 | H14 | 118.7° | 120.0° |
| C7 | C9 | O4 | H10 | 120.6° | 120.0° |
| C7 | C9 | O4 | H11 | 120.6° | 120.0° |
| C9 | C7 | C8 | C6 | 122.3° | 120.0° |
| C9 | C7 | C6 | O2 | 65.0° | 60.0° |
| C9 | C7 | C10 | H8 | 64.5° | 180.0° |
| C9 | C7 | C10 | H9 | 175.5° | 60.0° |
| C7 | C9 | H10 | H11 | 118.2° | 120.0° |
| C7 | C9 | O4 | H12 | 180.0° | 180.0° |
| C9 | C7 | C8 | H13 | 94.9° | 60.0° |
| C9 | C7 | C8 | H14 | 24.3° | 60.0° |
| C9 | C7 | C6 | H16 | 174.9° | 180.0° |
| C9 | C7 | C6 | H17 | 55.0° | 59.9° |
| O4 | C9 | C7 | C8 | 96.3° | 180.0° |
| O4 | C9 | C7 | C6 | 23.6° | 60.0° |
| O4 | C9 | H10 | H11 | 118.2° | 120.0° |
| C8 | C7 | C6 | O2 | 174.2° | 60.0° |
| C8 | C7 | C10 | H8 | 178.1° | 60.0° |
| C8 | C7 | C10 | H9 | 58.1° | 180.0° |
| C8 | C7 | C9 | H10 | 24.3° | 60.0° |
| C8 | C7 | C9 | H11 | 143.1° | 60.0° |
| C7 | C8 | H13 | H14 | 118.6° | 120.0° |
| C7 | C8 | O3 | H15 | 180.0° | 180.0° |
| C8 | C7 | C6 | H16 | 54.1° | 60.0° |
| C8 | C7 | C6 | H17 | 65.8° | 180.0° |
| C7 | C6 | O2 | H16 | 120.0° | 120.0° |
| C7 | C6 | O2 | H17 | 120.0° | 120.0° |
| C7 | C6 | O2 | C5 | 154.0° | 180.0° |
| C6 | C7 | C10 | H8 | 58.5° | 60.0° |
| C6 | C7 | C10 | H9 | 61.6° | 59.9° |
| C6 | C7 | C9 | H10 | 144.2° | 179.9° |
| C6 | C7 | C9 | H11 | 97.0° | 60.1° |
| C6 | C7 | C8 | H13 | 27.4° | 60.0° |
| C6 | C7 | C8 | H14 | 146.5° | 180.0° |
| C7 | C6 | H16 | H17 | 119.9° | 120.1° |
| C6 | O2 | C5 | C3 | 66.5° | 180.0° |
| O2 | C6 | H16 | H17 | 119.9° | 120.0° |
| C6 | O2 | C5 | H18 | 173.2° | 60.0° |
| C6 | O2 | C5 | H19 | 53.9° | 60.0° |
| O2 | C5 | C3 | H18 | 120.4° | 120.0° |
| O2 | C5 | C3 | H19 | 120.4° | 120.0° |
| O2 | C5 | C3 | O1 | 63.1° | 65.0° |
| O2 | C5 | C3 | C4 | 173.4° | 55.0° |
| C5 | O2 | C6 | H16 | 34.0° | 60.0° |
| C5 | O2 | C6 | H17 | 86.0° | 60.0° |
| O2 | C5 | H18 | H19 | 118.8° | 120.0° |
| O2 | C5 | C3 | H20 | 55.9° | 175.0° |
| C5 | C3 | O1 | C4 | 122.6° | 120.0° |
| C5 | C3 | O1 | H20 | 118.6° | 120.0° |
| C5 | C3 | C4 | H20 | 117.4° | 120.0° |
| C5 | C3 | O1 | C2 | 157.1° | 150.0° |
| C3 | C5 | H18 | H19 | 118.8° | 120.0° |
| C5 | C3 | C4 | H21 | 180.0° | 60.0° |
| C5 | C3 | C4 | H22 | 60.0° | 180.0° |
| C5 | C3 | C4 | H23 | 60.0° | 60.0° |
| O1 | C3 | C4 | H20 | 119.2° | 120.0° |
| C3 | O1 | C2 | C | 174.8° | 180.0° |
| O1 | C3 | C5 | H18 | 57.3° | 175.0° |
| O1 | C3 | C5 | H19 | 176.5° | 55.0° |
| O1 | C3 | C4 | H21 | 56.6° | 180.0° |
| O1 | C3 | C4 | H22 | 63.3° | 60.0° |
| O1 | C3 | C4 | H23 | 176.7° | 60.0° |
| C3 | O1 | C2 | H24 | 53.9° | 60.1° |
| C3 | O1 | C2 | H25 | 64.3° | 60.0° |
| C4 | C3 | O1 | C2 | 80.4° | 90.0° |
| C4 | C3 | C5 | H18 | 66.2° | 65.0° |
| C4 | C3 | C5 | H19 | 53.0° | 174.9° |
| C3 | C4 | H21 | H22 | 120.0° | 120.0° |
| C3 | C4 | H21 | H23 | 120.0° | 120.0° |
| C3 | C4 | H22 | H23 | 120.0° | 120.1° |
| O1 | C2 | C | O | 25.5° | 65.0° |
| O1 | C2 | C | H24 | 120.9° | 120.0° |
| O1 | C2 | C | H25 | 121.0° | 120.0° |
| O1 | C2 | C | C1 | 92.8° | 55.0° |
| C2 | O1 | C3 | H20 | 38.4° | 29.9° |
| O1 | C2 | H24 | H25 | 117.1° | 120.1° |
| O1 | C2 | C | H26 | 145.1° | 175.0° |
| O | C | C2 | C1 | 118.3° | 120.0° |
| O | C | C2 | H26 | 119.6° | 120.0° |
| O | C | C1 | H26 | 118.0° | 120.0° |
| O | C | C2 | H24 | 146.4° | 175.0° |
| O | C | C2 | H25 | 95.4° | 55.0° |
| O | C | C1 | H27 | 180.0° | 60.0° |
| O | C | C1 | H28 | 60.0° | 180.0° |
| O | C | C1 | H29 | 60.0° | 60.0° |
| C2 | C | C1 | H26 | 121.7° | 120.0° |
| C | C2 | H24 | H25 | 117.1° | 120.0° |
| C2 | C | C1 | H27 | 59.7° | 60.0° |
| C2 | C | C1 | H28 | 179.8° | 60.0° |
| C2 | C | C1 | H29 | 60.3° | 180.0° |
| C2 | C | O | H30 | 180.0° | 180.0° |
| C1 | C | C2 | H24 | 28.1° | 65.0° |
| C1 | C | C2 | H25 | 146.3° | 175.0° |
| C | C1 | H27 | H28 | 120.0° | 120.0° |
| C | C1 | H27 | H29 | 120.0° | 120.0° |
| C | C1 | H28 | H29 | 120.0° | 120.0° |
| C1 | C | O | H30 | 55.4° | 60.0° |
| H1 | O6 | C12 | H2 | 61.9° | 180.0° |
| H2 | C12 | C13 | H3 | 52.2° | 180.0° |
| H2 | C12 | C13 | H4 | 67.8° | 60.0° |
| H2 | C12 | C13 | H5 | 172.2° | 60.0° |
| H2 | C12 | C11 | H6 | 55.0° | 65.0° |
| H2 | C12 | C11 | H7 | 64.8° | 175.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H10 | C9 | O4 | H12 | 59.4° | 60.0° |
| H11 | C9 | O4 | H12 | 59.4° | 60.0° |
| H13 | C8 | O3 | H15 | 59.6° | 60.0° |
| H14 | C8 | O3 | H15 | 59.6° | 60.0° |
| H18 | C5 | C3 | H20 | 176.3° | 55.0° |
| H19 | C5 | C3 | H20 | 64.5° | 65.1° |
| H20 | C3 | C4 | H21 | 62.6° | 60.0° |
| H20 | C3 | C4 | H22 | 177.4° | 60.0° |
| H20 | C3 | C4 | H23 | 57.4° | 180.0° |
| H21 | C4 | H22 | H23 | 120.0° | 120.0° |
| H24 | C2 | C | H26 | 94.0° | 55.0° |
| H25 | C2 | C | H26 | 24.1° | 65.0° |
| H26 | C | C1 | H27 | 62.0° | 180.0° |
| H26 | C | C1 | H28 | 58.0° | 60.0° |
| H26 | C | C1 | H29 | 178.0° | 60.0° |
| H26 | C | O | H30 | 61.7° | 59.9° |
| H27 | C1 | H28 | H29 | 120.0° | 120.0° |
