A1DBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| BR1 | C6 | sing | 1.89Å | 1.91Å | |
| O3 | C10 | doub | 1.21Å | 1.25Å | |
| C8 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C2 | sing | 1.53Å | 1.57Å | |
| C10 | O1 | sing | 1.34Å | 1.25Å | |
| C3 | C2 | sing | 1.51Å | 1.55Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C11 | sing | 1.35Å | 1.35Å | |
| O2 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.52Å | |
| C12 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| N4 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C17 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C7 | C8 | C3 | 121.2° | 120.0° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | H7 | 119.4° | 120.0° |
| C7 | C6 | BR1 | 119.7° | 120.0° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| BR1 | C6 | C5 | 121.0° | 120.0° |
| O3 | C10 | C9 | 119.5° | 120.0° |
| O3 | C10 | O1 | 124.6° | 120.0° |
| C8 | C3 | C2 | 121.2° | 120.0° |
| C8 | C3 | C4 | 117.8° | 120.0° |
| C3 | C8 | H7 | 119.4° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C10 | C9 | C2 | 120.5° | 109.5° |
| C9 | C10 | O1 | 115.9° | 120.0° |
| C10 | C9 | H9 | 106.6° | 109.5° |
| C10 | C9 | H8 | 106.7° | 109.5° |
| C9 | C2 | C3 | 107.3° | 109.5° |
| C9 | C2 | C1 | 109.2° | 109.5° |
| C9 | C2 | N1 | 115.3° | 109.4° |
| C2 | C9 | H9 | 106.7° | 109.4° |
| C2 | C9 | H8 | 106.7° | 109.5° |
| C10 | O1 | H15 | 109.5° | 117.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C1 | 106.6° | 109.5° |
| C3 | C2 | N1 | 112.7° | 109.5° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C1 | C2 | N1 | 105.3° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C2 | N1 | C11 | 130.8° | 120.0° |
| C2 | N1 | H10 | 114.6° | 120.0° |
| N1 | C11 | O2 | 123.0° | 120.0° |
| N1 | C11 | C12 | 116.5° | 120.0° |
| C11 | N1 | H10 | 114.6° | 120.0° |
| O2 | C11 | C12 | 120.5° | 120.0° |
| C11 | C12 | N4 | 121.1° | 120.9° |
| C11 | C12 | C13 | 121.3° | 120.9° |
| N4 | C12 | C13 | 117.6° | 118.2° |
| C12 | N4 | C17 | 120.1° | 121.1° |
| C12 | C13 | C14 | 137.0° | 135.3° |
| C12 | C13 | C16 | 115.8° | 118.6° |
| N4 | C17 | N3 | 128.4° | 122.9° |
| N4 | C17 | H14 | 115.8° | 118.6° |
| C13 | C14 | C15 | 107.3° | 106.9° |
| C14 | C13 | C16 | 107.2° | 106.1° |
| C13 | C14 | H11 | 126.4° | 126.5° |
| C14 | C15 | N2 | 108.9° | 110.0° |
| C15 | C14 | H11 | 126.4° | 126.6° |
| C14 | C15 | H12 | 125.6° | 125.0° |
| C13 | C16 | N3 | 126.6° | 118.5° |
| C13 | C16 | N2 | 106.5° | 107.0° |
| C15 | N2 | C16 | 110.2° | 110.0° |
| N2 | C15 | H12 | 125.5° | 125.0° |
| C15 | N2 | H13 | 124.9° | 125.0° |
| C17 | N3 | C16 | 111.5° | 120.7° |
| N3 | C17 | H14 | 115.8° | 118.5° |
| N3 | C16 | N2 | 126.9° | 134.5° |
| C16 | N2 | H13 | 124.9° | 125.0° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H6 | 180.0° | 179.6° |
| C8 | C7 | C6 | BR1 | 179.9° | 179.8° |
| C7 | C8 | C3 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | C5 | 0.0° | 0.2° |
| C7 | C8 | C3 | C2 | 179.3° | 179.8° |
| C7 | C8 | C3 | C4 | 0.9° | 0.5° |
| C7 | C6 | BR1 | C5 | 179.9° | 179.9° |
| C6 | C7 | C8 | C3 | 0.5° | 0.5° |
| C7 | C6 | C5 | C4 | 0.1° | 0.1° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 179.5° | 179.9° |
| BR1 | C6 | C5 | C4 | 179.8° | 180.0° |
| BR1 | C6 | C5 | H5 | 0.2° | 0.0° |
| BR1 | C6 | C7 | H6 | 0.1° | 0.2° |
| O3 | C10 | C9 | O1 | 179.3° | 179.9° |
| O3 | C10 | C9 | C2 | 87.8° | 0.0° |
| O3 | C10 | O1 | H15 | 0.0° | 0.1° |
| O3 | C10 | C9 | H9 | 150.7° | 120.0° |
| O3 | C10 | C9 | H8 | 33.8° | 120.0° |
| C8 | C3 | C2 | C9 | 86.0° | 29.7° |
| C8 | C3 | C2 | C4 | 178.3° | 179.7° |
| C8 | C3 | C2 | C1 | 31.0° | 90.3° |
| C8 | C3 | C4 | C5 | 1.0° | 0.3° |
| C8 | C3 | C2 | N1 | 146.0° | 149.7° |
| C8 | C3 | C4 | H4 | 179.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C10 | C9 | C2 | H9 | 121.5° | 120.0° |
| C10 | C9 | C2 | H8 | 121.6° | 120.0° |
| C10 | C9 | C2 | C3 | 174.9° | 65.0° |
| C10 | C9 | C2 | C1 | 59.7° | 175.0° |
| C10 | C9 | C2 | N1 | 58.6° | 55.0° |
| C9 | C10 | O1 | H15 | 179.3° | 180.0° |
| C10 | C9 | H9 | H8 | 115.0° | 120.0° |
| C2 | C9 | C10 | O1 | 92.9° | 180.0° |
| C9 | C2 | C3 | C1 | 116.9° | 120.0° |
| C9 | C2 | C3 | N1 | 128.0° | 120.0° |
| C9 | C2 | C3 | C4 | 92.3° | 150.0° |
| C9 | C2 | C1 | N1 | 124.4° | 120.0° |
| C9 | C2 | N1 | C11 | 25.4° | 60.0° |
| C9 | C2 | C1 | H2 | 180.0° | 180.0° |
| C9 | C2 | C1 | H3 | 60.0° | 60.1° |
| C9 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C9 | H9 | H8 | 115.1° | 120.0° |
| C9 | C2 | N1 | H10 | 154.6° | 120.0° |
| O1 | C10 | C9 | H9 | 28.6° | 60.0° |
| O1 | C10 | C9 | H8 | 145.5° | 60.0° |
| C3 | C2 | C1 | N1 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C3 | C2 | N1 | C11 | 98.3° | 180.0° |
| C3 | C2 | C1 | H2 | 64.4° | 60.0° |
| C3 | C2 | C1 | H3 | 55.7° | 59.9° |
| C3 | C2 | C1 | H1 | 175.6° | 180.0° |
| C2 | C3 | C4 | H4 | 0.7° | 0.1° |
| C2 | C3 | C8 | H7 | 0.7° | 0.3° |
| C3 | C2 | C9 | H9 | 63.6° | 175.0° |
| C3 | C2 | C9 | H8 | 53.3° | 55.0° |
| C3 | C2 | N1 | H10 | 81.7° | 0.0° |
| C4 | C3 | C2 | C1 | 150.7° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 35.7° | 30.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C8 | H7 | 179.1° | 180.0° |
| C1 | C2 | N1 | C11 | 145.9° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C9 | H9 | 178.8° | 55.0° |
| C1 | C2 | C9 | H8 | 61.9° | 65.0° |
| C1 | C2 | N1 | H10 | 34.1° | 120.0° |
| C2 | N1 | C11 | H10 | 180.0° | 180.0° |
| C2 | N1 | C11 | O2 | 0.3° | 0.0° |
| C2 | N1 | C11 | C12 | 179.5° | 180.0° |
| N1 | C2 | C1 | H2 | 55.6° | 60.0° |
| N1 | C2 | C1 | H3 | 175.6° | 180.0° |
| N1 | C2 | C1 | H1 | 64.4° | 60.0° |
| N1 | C2 | C9 | H9 | 62.9° | 65.1° |
| N1 | C2 | C9 | H8 | 179.9° | 175.0° |
| N1 | C11 | O2 | C12 | 179.2° | 180.0° |
| N1 | C11 | C12 | N4 | 13.8° | 0.0° |
| N1 | C11 | C12 | C13 | 165.7° | 179.7° |
| O2 | C11 | C12 | N4 | 167.0° | 180.0° |
| O2 | C11 | C12 | C13 | 13.6° | 0.3° |
| O2 | C11 | N1 | H10 | 179.8° | 180.0° |
| C11 | C12 | N4 | C13 | 179.5° | 179.7° |
| C11 | C12 | N4 | C17 | 179.6° | 179.7° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | C16 | 179.7° | 179.9° |
| C12 | C11 | N1 | H10 | 0.5° | 0.0° |
| N4 | C12 | C13 | C14 | 179.9° | 179.7° |
| N4 | C12 | C13 | C16 | 0.2° | 0.2° |
| C12 | N4 | C17 | N3 | 0.1° | 0.6° |
| C12 | N4 | C17 | H14 | 179.9° | 179.7° |
| C13 | C12 | N4 | C17 | 0.1° | 0.6° |
| C12 | C13 | C14 | C16 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C16 | N3 | 0.2° | 0.1° |
| C12 | C13 | C16 | N2 | 179.9° | 180.0° |
| C12 | C13 | C14 | H11 | 0.1° | 0.0° |
| N4 | C17 | N3 | H14 | 180.0° | 179.7° |
| N4 | C17 | N3 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | N2 | 0.2° | 0.0° |
| C14 | C13 | C16 | N3 | 180.0° | 179.9° |
| C14 | C13 | C16 | N2 | 0.1° | 0.0° |
| C13 | C14 | C15 | H12 | 179.8° | 179.9° |
| C15 | C14 | C13 | C16 | 0.2° | 0.0° |
| C14 | C15 | N2 | H12 | 180.0° | 179.9° |
| C14 | C15 | N2 | C16 | 0.1° | 0.0° |
| C14 | C15 | N2 | H13 | 179.9° | 179.9° |
| C13 | C16 | N2 | C15 | 0.0° | 0.0° |
| C13 | C16 | N3 | C17 | 0.2° | 0.1° |
| C13 | C16 | N3 | N2 | 179.8° | 179.9° |
| C16 | C13 | C14 | H11 | 179.8° | 180.0° |
| C13 | C16 | N2 | H13 | 180.0° | 179.9° |
| C15 | N2 | C16 | N3 | 179.9° | 179.9° |
| C15 | N2 | C16 | H13 | 180.0° | 180.0° |
| N2 | C15 | C14 | H11 | 179.8° | 180.0° |
| C17 | N3 | C16 | N2 | 180.0° | 180.0° |
| C16 | N3 | C17 | H14 | 179.9° | 180.0° |
| N3 | C16 | N2 | H13 | 0.1° | 0.0° |
| C16 | N2 | C15 | H12 | 179.9° | 179.9° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H6 | C7 | C8 | H7 | 0.5° | 0.5° |
| H11 | C14 | C15 | H12 | 0.2° | 0.1° |
| H12 | C15 | N2 | H13 | 0.1° | 0.0° |
