A1H8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | B2 | sing | 0.00Å | 1.48Å | |
| B2 | O3 | sing | 0.00Å | 1.53Å | |
| O3 | C4 | sing | 0.00Å | 1.43Å | |
| C4 | C5 | sing | 0.00Å | 1.54Å | |
| C5 | N6 | sing | 0.00Å | 1.48Å | |
| C4 | C7 | sing | 0.00Å | 1.50Å | |
| C7 | C8 | doub | 0.00Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 0.00Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 0.00Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 0.00Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 0.00Å | 1.39Å | Aromatic |
| C12 | B2 | sing | 0.00Å | 1.58Å | |
| C12 | C7 | sing | 0.00Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 0.00Å | 1.08Å | |
| C9 | H9 | sing | 0.00Å | 1.08Å | |
| C8 | H8 | sing | 0.00Å | 1.08Å | |
| C4 | H4 | sing | 0.00Å | 1.10Å | |
| C10 | H10 | sing | 0.00Å | 1.08Å | |
| C5 | H5A | sing | 0.00Å | 1.10Å | |
| C5 | H5B | sing | 0.00Å | 1.10Å | |
| N6 | H6B | sing | 0.00Å | 1.00Å | |
| N6 | H6C | sing | 0.00Å | 1.00Å | |
| O1 | H1 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B2 | O3 | 107.5° | 90.0° |
| O1 | B2 | C12 | 111.1° | 90.0° |
| B2 | O1 | H1 | 109.5° | 90.0° |
| B2 | O3 | C4 | 112.7° | 90.0° |
| O3 | B2 | C12 | 100.7° | 90.0° |
| O3 | C4 | C5 | 113.7° | 90.0° |
| O3 | C4 | C7 | 105.9° | 90.0° |
| O3 | C4 | H4 | 107.8° | 90.0° |
| C4 | C5 | N6 | 130.5° | 90.0° |
| C5 | C4 | C7 | 115.4° | 90.0° |
| C5 | C4 | H4 | 106.6° | 90.0° |
| C4 | C5 | H5A | 104.0° | 90.0° |
| C4 | C5 | H5B | 104.0° | 90.0° |
| N6 | C5 | H5A | 104.0° | 90.0° |
| N6 | C5 | H5B | 104.0° | 90.0° |
| C5 | N6 | H6B | 109.5° | 90.0° |
| C5 | N6 | H6C | 109.5° | 90.0° |
| C4 | C7 | C8 | 127.0° | 90.0° |
| C4 | C7 | C12 | 111.4° | 90.0° |
| C7 | C4 | H4 | 107.0° | 90.0° |
| C7 | C8 | C9 | 119.6° | 90.0° |
| C8 | C7 | C12 | 121.6° | 90.0° |
| C7 | C8 | H8 | 120.2° | 90.0° |
| C8 | C9 | C10 | 119.6° | 90.0° |
| C8 | C9 | H9 | 120.2° | 90.0° |
| C9 | C8 | H8 | 120.2° | 90.0° |
| C9 | C10 | C11 | 120.5° | 90.0° |
| C10 | C9 | H9 | 120.2° | 90.0° |
| C9 | C10 | H10 | 119.7° | 90.0° |
| C10 | C11 | C12 | 121.9° | 90.0° |
| C10 | C11 | H11 | 119.0° | 90.0° |
| C11 | C10 | H10 | 119.8° | 90.0° |
| C11 | C12 | B2 | 133.9° | 90.0° |
| C11 | C12 | C7 | 116.7° | 90.0° |
| C12 | C11 | H11 | 119.0° | 90.0° |
| B2 | C12 | C7 | 109.3° | 90.0° |
| H5A | C5 | H5B | 109.4° | 90.0° |
| H6B | N6 | H6C | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B2 | O3 | C12 | 116.3° | 90.0° |
| O1 | B2 | O3 | C4 | 116.5° | 90.0° |
| O1 | B2 | C12 | C11 | 64.4° | 90.0° |
| O1 | B2 | C12 | C7 | 112.1° | 90.0° |
| B2 | O3 | C4 | C5 | 129.4° | 90.0° |
| B2 | O3 | C4 | C7 | 1.7° | 90.0° |
| O3 | B2 | C12 | C11 | 178.0° | 90.0° |
| O3 | B2 | C12 | C7 | 1.5° | 90.0° |
| B2 | O3 | C4 | H4 | 112.7° | 90.0° |
| O3 | B2 | O1 | H1 | 0.0° | 90.0° |
| O3 | C4 | C5 | C7 | 122.7° | 90.0° |
| O3 | C4 | C5 | H4 | 118.7° | 90.0° |
| O3 | C4 | C5 | N6 | 74.0° | 90.0° |
| O3 | C4 | C7 | H4 | 114.9° | 90.0° |
| O3 | C4 | C7 | C8 | 176.0° | 90.0° |
| C4 | O3 | B2 | C12 | 0.2° | 90.0° |
| O3 | C4 | C7 | C12 | 2.7° | 90.0° |
| O3 | C4 | C5 | H5A | 48.7° | 90.0° |
| O3 | C4 | C5 | H5B | 163.2° | 90.0° |
| C4 | C5 | N6 | H5A | 122.7° | 90.0° |
| C4 | C5 | N6 | H5B | 122.7° | 90.0° |
| C5 | C4 | C7 | H4 | 118.4° | 90.0° |
| C5 | C4 | C7 | C8 | 49.3° | 90.0° |
| C5 | C4 | C7 | C12 | 129.4° | 90.0° |
| C4 | C5 | H5A | H5B | 110.7° | 90.0° |
| C4 | C5 | N6 | H6B | 180.0° | 90.0° |
| C4 | C5 | N6 | H6C | 60.0° | 90.0° |
| N6 | C5 | C4 | C7 | 48.6° | 90.0° |
| N6 | C5 | C4 | H4 | 167.3° | 90.0° |
| N6 | C5 | H5A | H5B | 110.6° | 90.0° |
| C5 | N6 | H6B | H6C | 120.0° | 90.0° |
| C4 | C7 | C8 | C12 | 178.6° | 90.0° |
| C4 | C7 | C8 | C9 | 179.4° | 90.0° |
| C4 | C7 | C12 | C11 | 179.8° | 90.0° |
| C4 | C7 | C12 | B2 | 2.6° | 90.0° |
| C4 | C7 | C8 | H8 | 0.6° | 90.0° |
| C7 | C4 | C5 | H5A | 171.3° | 90.0° |
| C7 | C4 | C5 | H5B | 74.1° | 90.0° |
| C7 | C8 | C9 | H8 | 180.0° | 90.0° |
| C7 | C8 | C9 | C10 | 0.6° | 90.0° |
| C8 | C7 | C12 | C11 | 1.0° | 90.0° |
| C8 | C7 | C12 | B2 | 176.2° | 90.0° |
| C7 | C8 | C9 | H9 | 179.4° | 90.0° |
| C8 | C7 | C4 | H4 | 69.1° | 90.0° |
| C8 | C9 | C10 | H9 | 180.0° | 90.0° |
| C8 | C9 | C10 | C11 | 0.5° | 90.0° |
| C9 | C8 | C7 | C12 | 0.8° | 90.0° |
| C8 | C9 | C10 | H10 | 179.5° | 90.0° |
| C9 | C10 | C11 | H10 | 180.0° | 90.0° |
| C9 | C10 | C11 | C12 | 0.7° | 90.0° |
| C9 | C10 | C11 | H11 | 179.3° | 90.0° |
| C10 | C9 | C8 | H8 | 179.4° | 90.0° |
| C10 | C11 | C12 | H11 | 180.0° | 90.0° |
| C10 | C11 | C12 | B2 | 175.4° | 90.0° |
| C10 | C11 | C12 | C7 | 0.9° | 90.0° |
| C11 | C10 | C9 | H9 | 179.5° | 90.0° |
| C11 | C12 | B2 | C7 | 176.5° | 90.0° |
| C12 | C11 | C10 | H10 | 179.3° | 90.0° |
| B2 | C12 | C11 | H11 | 4.6° | 90.0° |
| C12 | B2 | O1 | H1 | 109.2° | 90.0° |
| C7 | C12 | C11 | H11 | 179.1° | 90.0° |
| C12 | C7 | C8 | H8 | 179.2° | 90.0° |
| C12 | C7 | C4 | H4 | 112.2° | 90.0° |
| H11 | C11 | C10 | H10 | 0.7° | 90.0° |
| H9 | C9 | C8 | H8 | 0.6° | 90.0° |
| H9 | C9 | C10 | H10 | 0.5° | 90.0° |
| H4 | C4 | C5 | H5A | 70.0° | 90.0° |
| H4 | C4 | C5 | H5B | 44.6° | 90.0° |
| H5A | C5 | N6 | H6B | 57.3° | 90.0° |
| H5A | C5 | N6 | H6C | 177.3° | 90.0° |
| H5B | C5 | N6 | H6B | 57.3° | 90.0° |
| H5B | C5 | N6 | H6C | 62.8° | 90.0° |






