A1H1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | B2 | sing | 1.42Å | 1.53Å | |
| B2 | O3 | sing | 1.42Å | 1.49Å | |
| O3 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | O7 | sing | 1.34Å | 1.25Å | |
| C6 | O8 | doub | 1.21Å | 1.25Å | |
| C4 | C9 | sing | 1.50Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | B2 | sing | 1.57Å | 1.57Å | |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O7 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B2 | O3 | 106.2° | 126.4° |
| O1 | B2 | C14 | 108.8° | 126.5° |
| B2 | O1 | H1 | 109.5° | 114.1° |
| B2 | O3 | C4 | 113.0° | 108.8° |
| O3 | B2 | C14 | 102.8° | 107.1° |
| O3 | C4 | C5 | 110.6° | 109.5° |
| O3 | C4 | C9 | 104.9° | 109.4° |
| O3 | C4 | H4 | 110.4° | 109.5° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C5 | C4 | C9 | 112.7° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C4 | C5 | H5A | 109.3° | 109.5° |
| C4 | C5 | H5B | 109.3° | 109.4° |
| C5 | C6 | O7 | 116.1° | 120.0° |
| C5 | C6 | O8 | 119.0° | 120.0° |
| C6 | C5 | H5A | 109.3° | 109.5° |
| C6 | C5 | H5B | 109.3° | 109.5° |
| O7 | C6 | O8 | 124.8° | 120.0° |
| C6 | O7 | H3 | 109.5° | 117.0° |
| C4 | C9 | C10 | 126.5° | 132.5° |
| C4 | C9 | C14 | 111.9° | 107.9° |
| C9 | C4 | H4 | 109.2° | 109.5° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C10 | C9 | C14 | 121.6° | 119.6° |
| C9 | C10 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.4° |
| C11 | C10 | H10 | 120.3° | 119.9° |
| C10 | C11 | H11 | 119.9° | 119.8° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.8° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.9° | 119.7° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.2° |
| C13 | C14 | B2 | 134.9° | 133.0° |
| C13 | C14 | C9 | 117.8° | 120.1° |
| C14 | C13 | H13 | 119.5° | 120.1° |
| B2 | C14 | C9 | 107.2° | 106.9° |
| H5A | C5 | H5B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B2 | O3 | C14 | 114.2° | 179.7° |
| O1 | B2 | O3 | C4 | 109.4° | 179.7° |
| O1 | B2 | C14 | C13 | 71.2° | 0.3° |
| O1 | B2 | C14 | C9 | 108.5° | 179.7° |
| B2 | O3 | C4 | C5 | 117.8° | 120.0° |
| B2 | O3 | C4 | C9 | 3.9° | 0.0° |
| O3 | B2 | C14 | C13 | 176.5° | 180.0° |
| O3 | B2 | C14 | C9 | 3.8° | 0.0° |
| B2 | O3 | C4 | H4 | 121.4° | 120.0° |
| O3 | B2 | O1 | H1 | 0.0° | 0.0° |
| O3 | C4 | C5 | C9 | 117.0° | 119.9° |
| O3 | C4 | C5 | H4 | 121.6° | 120.1° |
| O3 | C4 | C5 | C6 | 50.4° | 65.1° |
| O3 | C4 | C9 | H4 | 118.3° | 120.0° |
| O3 | C4 | C9 | C10 | 177.9° | 180.0° |
| C4 | O3 | B2 | C14 | 4.8° | 0.0° |
| O3 | C4 | C9 | C14 | 1.2° | 0.0° |
| O3 | C4 | C5 | H5A | 170.5° | 174.9° |
| O3 | C4 | C5 | H5B | 69.7° | 54.9° |
| C4 | C5 | C6 | H5A | 120.1° | 120.0° |
| C4 | C5 | C6 | H5B | 120.1° | 119.9° |
| C4 | C5 | C6 | O7 | 49.5° | 180.0° |
| C4 | C5 | C6 | O8 | 130.1° | 0.0° |
| C5 | C4 | C9 | H4 | 121.4° | 120.0° |
| C5 | C4 | C9 | C10 | 61.8° | 60.0° |
| C5 | C4 | C9 | C14 | 119.1° | 120.0° |
| C4 | C5 | H5A | H5B | 119.7° | 120.0° |
| C5 | C6 | O7 | O8 | 179.6° | 180.0° |
| C6 | C5 | C4 | C9 | 167.4° | 175.0° |
| C6 | C5 | C4 | H4 | 71.2° | 55.0° |
| C6 | C5 | H5A | H5B | 119.7° | 120.0° |
| C5 | C6 | O7 | H3 | 179.6° | 180.0° |
| O7 | C6 | C5 | H5A | 70.6° | 60.0° |
| O7 | C6 | C5 | H5B | 169.6° | 60.0° |
| O8 | C6 | C5 | H5A | 109.7° | 120.0° |
| O8 | C6 | C5 | H5B | 10.1° | 120.0° |
| O8 | C6 | O7 | H3 | 0.0° | 0.0° |
| C4 | C9 | C10 | C14 | 179.0° | 180.0° |
| C4 | C9 | C10 | C11 | 178.5° | 180.0° |
| C4 | C9 | C14 | C13 | 178.5° | 180.0° |
| C4 | C9 | C14 | B2 | 1.7° | 0.0° |
| C4 | C9 | C10 | H10 | 1.5° | 0.0° |
| C9 | C4 | C5 | H5A | 72.5° | 55.0° |
| C9 | C4 | C5 | H5B | 47.3° | 65.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.6° | 0.0° |
| C10 | C9 | C14 | B2 | 179.1° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C4 | H4 | 59.6° | 60.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C9 | C14 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | B2 | 179.2° | 179.9° |
| C12 | C13 | C14 | C9 | 0.4° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C14 | B2 | C9 | 179.7° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 179.9° |
| B2 | C14 | C13 | H13 | 0.8° | 0.1° |
| C14 | B2 | O1 | H1 | 110.0° | 179.7° |
| C14 | C9 | C10 | H10 | 179.5° | 180.0° |
| C9 | C14 | C13 | H13 | 179.6° | 179.9° |
| C14 | C9 | C4 | H4 | 119.5° | 120.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| H4 | C4 | C5 | H5A | 48.9° | 65.0° |
| H4 | C4 | C5 | H5B | 168.8° | 175.0° |
