A1DWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C15 | sing | 1.89Å | 1.89Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| O3 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C4 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C15 | C16 | 119.5° | 120.0° |
| BR1 | C15 | C14 | 119.5° | 120.0° |
| C16 | C15 | C14 | 121.0° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C15 | C16 | H12 | 120.3° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | H11 | 120.2° | 120.0° |
| C16 | C17 | C12 | 119.9° | 120.0° |
| C16 | C17 | H13 | 120.1° | 120.0° |
| C17 | C16 | H12 | 120.3° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.0° |
| C14 | C13 | H10 | 120.1° | 120.0° |
| C13 | C14 | H11 | 120.2° | 120.0° |
| C17 | C12 | C13 | 120.4° | 120.0° |
| C17 | C12 | C3 | 119.8° | 120.0° |
| C12 | C17 | H13 | 120.1° | 120.0° |
| C13 | C12 | C3 | 119.7° | 120.0° |
| C12 | C13 | H10 | 120.2° | 120.0° |
| C12 | C3 | C2 | 112.9° | 109.5° |
| C12 | C3 | N1 | 111.4° | 109.4° |
| C12 | C3 | H3 | 108.1° | 109.5° |
| C3 | C2 | C1 | 109.4° | 109.4° |
| C2 | C3 | N1 | 107.6° | 109.5° |
| C3 | C2 | H1 | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| C2 | C1 | O3 | 117.3° | 120.0° |
| C2 | C1 | O1 | 115.9° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C3 | N1 | C4 | 124.7° | 120.0° |
| N1 | C3 | H3 | 108.9° | 109.5° |
| C3 | N1 | H4 | 117.6° | 119.9° |
| O3 | C1 | O1 | 126.8° | 120.0° |
| C1 | O1 | H14 | 109.5° | 117.0° |
| N1 | C4 | C5 | 115.4° | 120.0° |
| N1 | C4 | O2 | 123.1° | 120.0° |
| C4 | N1 | H4 | 117.6° | 120.0° |
| C6 | N2 | C5 | 120.7° | 122.1° |
| N2 | C6 | C7 | 122.9° | 121.7° |
| N2 | C6 | H5 | 118.6° | 119.2° |
| N2 | C5 | C4 | 118.9° | 120.1° |
| N2 | C5 | C11 | 120.7° | 119.9° |
| C6 | C7 | C8 | 117.2° | 119.1° |
| C7 | C6 | H5 | 118.5° | 119.2° |
| C6 | C7 | H6 | 121.4° | 120.4° |
| C5 | C4 | O2 | 121.4° | 120.0° |
| C4 | C5 | C11 | 120.4° | 120.1° |
| C5 | C11 | C8 | 117.4° | 119.0° |
| C5 | C11 | C10 | 135.4° | 134.9° |
| C7 | C8 | C11 | 121.1° | 118.2° |
| C7 | C8 | N3 | 132.6° | 134.6° |
| C8 | C7 | H6 | 121.4° | 120.5° |
| C8 | C11 | C10 | 107.3° | 106.0° |
| C11 | C8 | N3 | 106.3° | 107.2° |
| C11 | C10 | C9 | 107.1° | 107.0° |
| C11 | C10 | H9 | 126.4° | 126.5° |
| C8 | N3 | C9 | 110.4° | 109.8° |
| C8 | N3 | H7 | 124.8° | 125.1° |
| C10 | C9 | N3 | 109.0° | 110.0° |
| C9 | C10 | H9 | 126.5° | 126.5° |
| C10 | C9 | H8 | 125.5° | 125.0° |
| N3 | C9 | H8 | 125.5° | 125.0° |
| C9 | N3 | H7 | 124.8° | 125.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C15 | C16 | C14 | 179.8° | 179.2° |
| BR1 | C15 | C16 | C17 | 179.9° | 179.9° |
| BR1 | C15 | C14 | C13 | 179.9° | 179.7° |
| BR1 | C15 | C16 | H12 | 0.0° | 0.5° |
| BR1 | C15 | C14 | H11 | 0.1° | 0.3° |
| C15 | C16 | C17 | H12 | 180.0° | 179.6° |
| C16 | C15 | C14 | C13 | 0.3° | 0.5° |
| C15 | C16 | C17 | C12 | 0.2° | 0.4° |
| C15 | C16 | C17 | H13 | 179.9° | 179.5° |
| C16 | C15 | C14 | H11 | 179.7° | 179.5° |
| C14 | C15 | C16 | C17 | 0.3° | 0.7° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H10 | 179.8° | 179.7° |
| C14 | C15 | C16 | H12 | 179.7° | 179.7° |
| C16 | C17 | C12 | H13 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.0° | 0.1° |
| C16 | C17 | C12 | C3 | 179.8° | 180.0° |
| C14 | C13 | C12 | C17 | 0.0° | 0.3° |
| C14 | C13 | C12 | H10 | 180.0° | 179.7° |
| C14 | C13 | C12 | C3 | 179.8° | 179.8° |
| C17 | C12 | C13 | C3 | 179.9° | 179.9° |
| C17 | C12 | C3 | C2 | 95.3° | 79.9° |
| C17 | C12 | C3 | N1 | 25.9° | 40.1° |
| C17 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C17 | C16 | H12 | 179.9° | 180.0° |
| C17 | C12 | C3 | H3 | 145.5° | 160.0° |
| C13 | C12 | C3 | C2 | 84.6° | 100.0° |
| C13 | C12 | C3 | N1 | 154.3° | 140.0° |
| C13 | C12 | C17 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C13 | C12 | C3 | H3 | 34.7° | 20.0° |
| C12 | C3 | C2 | N1 | 123.3° | 120.0° |
| C12 | C3 | C2 | H3 | 119.4° | 120.0° |
| C12 | C3 | C2 | C1 | 170.1° | 174.4° |
| C12 | C3 | N1 | H3 | 119.1° | 120.0° |
| C12 | C3 | N1 | C4 | 95.4° | 81.3° |
| C3 | C12 | C13 | H10 | 0.2° | 0.0° |
| C3 | C12 | C17 | H13 | 0.1° | 0.1° |
| C12 | C3 | C2 | H1 | 69.9° | 54.4° |
| C12 | C3 | C2 | H2 | 50.2° | 65.6° |
| C12 | C3 | N1 | H4 | 84.6° | 98.8° |
| C3 | C2 | C1 | H1 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 119.9° | 120.0° |
| C2 | C3 | N1 | H3 | 116.6° | 120.0° |
| C3 | C2 | C1 | O3 | 131.2° | 5.6° |
| C3 | C2 | C1 | O1 | 47.4° | 174.5° |
| C2 | C3 | N1 | C4 | 140.3° | 158.7° |
| C3 | C2 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | N1 | H4 | 39.7° | 21.2° |
| C1 | C2 | C3 | N1 | 66.6° | 65.6° |
| C2 | C1 | O3 | O1 | 178.5° | 179.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 50.7° | 54.4° |
| C2 | C1 | O1 | H14 | 178.5° | 180.0° |
| C3 | N1 | C4 | H4 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 179.4° | 175.1° |
| C3 | N1 | C4 | O2 | 0.6° | 4.9° |
| N1 | C3 | C2 | H1 | 53.4° | 174.4° |
| N1 | C3 | C2 | H2 | 173.5° | 54.3° |
| O3 | C1 | C2 | H1 | 11.2° | 114.4° |
| O3 | C1 | C2 | H2 | 108.8° | 125.5° |
| O3 | C1 | O1 | H14 | 0.0° | 0.1° |
| O1 | C1 | C2 | H1 | 167.4° | 65.5° |
| O1 | C1 | C2 | H2 | 72.5° | 54.5° |
| N1 | C4 | C5 | N2 | 5.2° | 0.0° |
| N1 | C4 | C5 | O2 | 179.9° | 180.0° |
| N1 | C4 | C5 | C11 | 174.5° | 180.0° |
| C4 | N1 | C3 | H3 | 23.7° | 38.7° |
| N2 | C6 | C7 | H5 | 180.0° | 179.5° |
| C6 | N2 | C5 | C4 | 179.8° | 180.0° |
| C6 | N2 | C5 | C11 | 0.0° | 0.0° |
| N2 | C6 | C7 | C8 | 0.2° | 0.5° |
| N2 | C6 | C7 | H6 | 179.8° | 179.4° |
| C5 | N2 | C6 | C7 | 0.1° | 0.3° |
| N2 | C5 | C4 | C11 | 179.7° | 180.0° |
| N2 | C5 | C4 | O2 | 174.7° | 180.0° |
| N2 | C5 | C11 | C8 | 0.0° | 0.0° |
| N2 | C5 | C11 | C10 | 179.5° | 179.7° |
| C5 | N2 | C6 | H5 | 179.9° | 179.8° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 0.3° | 0.4° |
| C6 | C7 | C8 | N3 | 179.7° | 179.5° |
| C4 | C5 | C11 | C8 | 179.7° | 180.0° |
| C4 | C5 | C11 | C10 | 0.2° | 0.3° |
| C5 | C4 | N1 | H4 | 0.6° | 4.9° |
| O2 | C4 | C5 | C11 | 5.6° | 0.0° |
| O2 | C4 | N1 | H4 | 179.4° | 175.0° |
| C5 | C11 | C8 | C7 | 0.2° | 0.2° |
| C5 | C11 | C8 | C10 | 179.6° | 179.8° |
| C5 | C11 | C8 | N3 | 179.8° | 179.7° |
| C5 | C11 | C10 | C9 | 179.8° | 179.7° |
| C5 | C11 | C10 | H9 | 0.2° | 0.2° |
| C7 | C8 | C11 | N3 | 180.0° | 179.9° |
| C7 | C8 | C11 | C10 | 179.8° | 180.0° |
| C7 | C8 | N3 | C9 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 179.8° | 179.9° |
| C7 | C8 | N3 | H7 | 0.0° | 0.1° |
| C8 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C8 | N3 | C9 | 0.0° | 0.1° |
| C8 | C11 | C10 | H9 | 179.7° | 180.0° |
| C11 | C8 | C7 | H6 | 179.7° | 179.5° |
| C11 | C8 | N3 | H7 | 180.0° | 180.0° |
| C10 | C11 | C8 | N3 | 0.2° | 0.1° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | N3 | 0.3° | 0.0° |
| C11 | C10 | C9 | H8 | 179.7° | 180.0° |
| C8 | N3 | C9 | C10 | 0.2° | 0.1° |
| C8 | N3 | C9 | H7 | 180.0° | 179.9° |
| N3 | C8 | C7 | H6 | 0.3° | 0.6° |
| C8 | N3 | C9 | H8 | 179.8° | 180.0° |
| C10 | C9 | N3 | H8 | 180.0° | 179.9° |
| C10 | C9 | N3 | H7 | 179.8° | 180.0° |
| N3 | C9 | C10 | H9 | 179.7° | 179.9° |
| H10 | C13 | C14 | H11 | 0.1° | 0.3° |
| H13 | C17 | C16 | H12 | 0.1° | 0.1° |
| H9 | C10 | C9 | H8 | 0.3° | 0.0° |
| H1 | C2 | C3 | H3 | 170.7° | 65.6° |
| H2 | C2 | C3 | H3 | 69.2° | 174.4° |
| H3 | C3 | N1 | H4 | 156.3° | 141.3° |
| H5 | C6 | C7 | H6 | 0.2° | 0.1° |
| H8 | C9 | N3 | H7 | 0.2° | 0.1° |
