A1DOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.91Å | |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.47Å | |
| N4 | C9 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C11 | sing | 1.46Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C4 | C3 | C2 | 121.2° | 120.1° |
| C4 | C3 | H4 | 119.4° | 119.9° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C5 | C4 | H5 | 119.5° | 119.9° |
| C4 | C5 | H6 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | C7 | 117.6° | 119.9° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C5 | C6 | C7 | 119.9° | 119.9° |
| C5 | C6 | BR1 | 116.1° | 120.0° |
| C6 | C5 | H6 | 120.1° | 120.0° |
| C1 | C2 | C7 | 122.3° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C7 | C6 | 120.7° | 119.8° |
| C2 | C7 | N1 | 116.9° | 120.1° |
| C7 | C6 | BR1 | 123.9° | 120.1° |
| C6 | C7 | N1 | 122.4° | 120.1° |
| C7 | N1 | C8 | 121.4° | 120.0° |
| C7 | N1 | H7 | 119.3° | 120.0° |
| N1 | C8 | O1 | 122.0° | 120.0° |
| N1 | C8 | C9 | 116.0° | 120.0° |
| C8 | N1 | H7 | 119.3° | 120.0° |
| O1 | C8 | C9 | 121.9° | 120.0° |
| C8 | C9 | N4 | 122.8° | 125.7° |
| C8 | C9 | C10 | 129.3° | 125.8° |
| C9 | N4 | N3 | 109.5° | 109.5° |
| N4 | C9 | C10 | 107.9° | 108.5° |
| N4 | N3 | N2 | 106.6° | 108.4° |
| C9 | C10 | N2 | 105.6° | 106.8° |
| C9 | C10 | H8 | 127.2° | 126.6° |
| N3 | N2 | C10 | 110.3° | 106.8° |
| N3 | N2 | C11 | 121.2° | 126.6° |
| C10 | N2 | C11 | 128.5° | 126.6° |
| N2 | C10 | H8 | 127.2° | 126.6° |
| N2 | C11 | H9 | 109.5° | 109.5° |
| N2 | C11 | H10 | 109.5° | 109.5° |
| N2 | C11 | H11 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C4 | C3 | C2 | C7 | 0.6° | 0.3° |
| C3 | C4 | C5 | H6 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C4 | C5 | C6 | BR1 | 178.3° | 180.0° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| C3 | C2 | C1 | C7 | 179.9° | 179.8° |
| C3 | C2 | C7 | C6 | 1.0° | 0.5° |
| C3 | C2 | C7 | N1 | 179.1° | 179.7° |
| C3 | C2 | C1 | H1 | 90.0° | 83.5° |
| C3 | C2 | C1 | H2 | 150.0° | 36.4° |
| C3 | C2 | C1 | H3 | 30.0° | 156.5° |
| C2 | C3 | C4 | H5 | 179.8° | 180.0° |
| C5 | C6 | C7 | C2 | 0.7° | 0.5° |
| C5 | C6 | C7 | BR1 | 178.0° | 179.7° |
| C5 | C6 | C7 | N1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H5 | 179.4° | 180.0° |
| C1 | C2 | C7 | C6 | 178.9° | 179.7° |
| C1 | C2 | C7 | N1 | 0.9° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.7° | 0.1° |
| C2 | C7 | C6 | N1 | 179.8° | 179.7° |
| C2 | C7 | C6 | BR1 | 177.3° | 179.7° |
| C2 | C7 | N1 | C8 | 69.2° | 67.2° |
| C7 | C2 | C1 | H1 | 90.0° | 96.3° |
| C7 | C2 | C1 | H2 | 30.0° | 143.8° |
| C7 | C2 | C1 | H3 | 149.9° | 23.8° |
| C7 | C2 | C3 | H4 | 179.4° | 179.7° |
| C2 | C7 | N1 | H7 | 110.8° | 112.8° |
| C6 | C7 | N1 | C8 | 111.0° | 113.1° |
| C7 | C6 | C5 | H6 | 179.9° | 179.7° |
| C6 | C7 | N1 | H7 | 69.0° | 66.9° |
| BR1 | C6 | C7 | N1 | 2.5° | 0.0° |
| BR1 | C6 | C5 | H6 | 1.8° | 0.0° |
| C7 | N1 | C8 | H7 | 180.0° | 179.9° |
| C7 | N1 | C8 | O1 | 13.3° | 5.3° |
| C7 | N1 | C8 | C9 | 169.3° | 174.8° |
| N1 | C8 | O1 | C9 | 177.3° | 179.9° |
| N1 | C8 | C9 | N4 | 16.8° | 0.2° |
| N1 | C8 | C9 | C10 | 160.5° | 180.0° |
| O1 | C8 | C9 | N4 | 165.8° | 179.7° |
| O1 | C8 | C9 | C10 | 16.9° | 0.1° |
| O1 | C8 | N1 | H7 | 166.7° | 174.6° |
| C8 | C9 | N4 | C10 | 177.8° | 179.8° |
| C8 | C9 | N4 | N3 | 178.4° | 179.8° |
| C8 | C9 | C10 | N2 | 178.8° | 180.0° |
| C9 | C8 | N1 | H7 | 10.7° | 5.3° |
| C8 | C9 | C10 | H8 | 1.1° | 0.1° |
| C9 | N4 | N3 | N2 | 0.3° | 0.4° |
| N4 | C9 | C10 | N2 | 1.2° | 0.2° |
| N4 | C9 | C10 | H8 | 178.7° | 179.8° |
| N3 | N4 | C9 | C10 | 0.6° | 0.4° |
| N4 | N3 | N2 | C10 | 1.1° | 0.3° |
| N4 | N3 | N2 | C11 | 179.7° | 179.7° |
| C9 | C10 | N2 | N3 | 1.4° | 0.0° |
| C9 | C10 | N2 | H8 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 179.4° | 180.0° |
| N3 | N2 | C10 | C11 | 179.2° | 180.0° |
| N3 | N2 | C10 | H8 | 178.5° | 180.0° |
| N3 | N2 | C11 | H9 | 0.0° | 90.0° |
| N3 | N2 | C11 | H10 | 120.0° | 30.0° |
| N3 | N2 | C11 | H11 | 120.0° | 150.0° |
| C10 | N2 | C11 | H9 | 179.1° | 90.0° |
| C10 | N2 | C11 | H10 | 60.9° | 149.9° |
| C10 | N2 | C11 | H11 | 59.1° | 30.0° |
| C11 | N2 | C10 | H8 | 0.6° | 0.0° |
| N2 | C11 | H9 | H10 | 120.0° | 120.1° |
| N2 | C11 | H9 | H11 | 120.0° | 120.0° |
| N2 | C11 | H10 | H11 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.1° | 0.1° |
| H5 | C4 | C5 | H6 | 0.5° | 0.1° |
| H9 | C11 | H10 | H11 | 120.0° | 119.9° |
