A1DNW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | F2 | sing | 1.35Å | 1.36Å | |
| C1 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.38Å | |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | O3 | sing | 1.43Å | 1.43Å | |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.3° | 120.0° |
| O1 | C1 | C8 | 118.0° | 120.0° |
| C1 | N1 | C2 | 121.9° | 120.0° |
| N1 | C1 | C8 | 120.7° | 120.0° |
| C1 | N1 | H1 | 119.1° | 120.0° |
| N1 | C2 | C3 | 120.2° | 120.1° |
| N1 | C2 | C7 | 122.9° | 120.0° |
| C2 | N1 | H1 | 119.0° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C7 | 116.8° | 119.9° |
| C2 | C3 | H2 | 119.5° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.1° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C3 | C4 | H3 | 120.6° | 119.9° |
| C4 | C5 | F1 | 119.2° | 119.9° |
| C4 | C5 | C6 | 123.0° | 120.1° |
| C5 | C4 | H3 | 120.6° | 120.0° |
| F1 | C5 | C6 | 117.8° | 119.9° |
| C5 | C6 | C7 | 116.8° | 120.0° |
| C5 | C6 | H4 | 121.6° | 120.0° |
| C6 | C7 | F2 | 117.6° | 120.1° |
| C6 | C7 | C2 | 123.6° | 119.9° |
| C7 | C6 | H4 | 121.6° | 120.0° |
| F2 | C7 | C2 | 118.8° | 120.0° |
| C1 | C8 | C9 | 109.3° | 109.7° |
| C1 | C8 | O3 | 111.3° | 109.7° |
| C1 | C8 | H5 | 107.3° | 109.8° |
| C8 | C9 | O2 | 111.5° | 108.3° |
| C9 | C8 | O3 | 112.8° | 108.2° |
| C9 | C8 | H5 | 107.4° | 109.7° |
| C8 | C9 | H6 | 108.9° | 109.7° |
| C8 | C9 | H7 | 109.0° | 109.7° |
| C9 | O2 | C10 | 112.4° | 116.6° |
| O2 | C9 | H6 | 109.0° | 109.7° |
| O2 | C9 | H7 | 109.0° | 109.7° |
| O2 | C10 | C11 | 119.0° | 119.3° |
| O2 | C10 | C15 | 121.2° | 120.8° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | C15 | 119.8° | 119.8° |
| C10 | C11 | H8 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C12 | C11 | H8 | 120.2° | 119.9° |
| C11 | C12 | H9 | 119.7° | 119.9° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C13 | C12 | H9 | 119.7° | 120.0° |
| C12 | C13 | H10 | 120.2° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H10 | 120.2° | 119.9° |
| C13 | C14 | H11 | 119.9° | 120.0° |
| C14 | C15 | O3 | 117.4° | 119.4° |
| C14 | C15 | C10 | 120.2° | 119.9° |
| C15 | C14 | H11 | 119.9° | 120.0° |
| C15 | O3 | C8 | 117.1° | 116.7° |
| O3 | C15 | C10 | 122.4° | 120.8° |
| O3 | C8 | H5 | 108.5° | 109.7° |
| H6 | C9 | H7 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C8 | 178.4° | 179.8° |
| O1 | C1 | N1 | C2 | 9.4° | 4.4° |
| O1 | C1 | C8 | C9 | 63.2° | 115.0° |
| O1 | C1 | C8 | O3 | 171.5° | 3.8° |
| O1 | C1 | N1 | H1 | 170.6° | 175.6° |
| O1 | C1 | C8 | H5 | 52.9° | 124.4° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 112.8° | 34.6° |
| N1 | C1 | C8 | C9 | 115.2° | 64.7° |
| C1 | N1 | C2 | C7 | 65.0° | 145.7° |
| N1 | C1 | C8 | O3 | 10.1° | 176.5° |
| N1 | C1 | C8 | H5 | 128.6° | 55.8° |
| N1 | C2 | C3 | C7 | 177.9° | 179.7° |
| N1 | C2 | C3 | C4 | 177.0° | 180.0° |
| N1 | C2 | C7 | C6 | 178.4° | 179.7° |
| N1 | C2 | C7 | F2 | 4.0° | 0.0° |
| C2 | N1 | C1 | C8 | 169.0° | 175.8° |
| N1 | C2 | C3 | H2 | 3.0° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C3 | C2 | C7 | C6 | 0.5° | 0.5° |
| C3 | C2 | C7 | F2 | 178.2° | 179.7° |
| C3 | C2 | N1 | H1 | 67.3° | 145.4° |
| C2 | C3 | C4 | H3 | 178.4° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | F1 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 1.0° | 0.1° |
| C4 | C3 | C2 | C7 | 0.9° | 0.2° |
| C4 | C5 | F1 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C5 | C4 | C3 | H2 | 178.4° | 180.0° |
| C4 | C5 | C6 | H4 | 179.7° | 179.9° |
| F1 | C5 | C6 | C7 | 180.0° | 179.7° |
| F1 | C5 | C4 | H3 | 1.3° | 0.1° |
| F1 | C5 | C6 | H4 | 0.0° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | F2 | 178.8° | 179.7° |
| C5 | C6 | C7 | C2 | 1.1° | 0.6° |
| C6 | C5 | C4 | H3 | 179.0° | 179.9° |
| C6 | C7 | F2 | C2 | 177.8° | 179.8° |
| F2 | C7 | C6 | H4 | 1.2° | 0.0° |
| C1 | C8 | C9 | O3 | 124.4° | 119.7° |
| C1 | C8 | C9 | H5 | 116.1° | 120.6° |
| C1 | C8 | C9 | O2 | 72.6° | 179.5° |
| C1 | C8 | O3 | C15 | 97.5° | 165.9° |
| C1 | C8 | O3 | H5 | 117.8° | 120.7° |
| C8 | C1 | N1 | H1 | 11.0° | 4.2° |
| C1 | C8 | C9 | H6 | 167.1° | 60.9° |
| C1 | C8 | C9 | H7 | 47.7° | 59.7° |
| C8 | C9 | O2 | H6 | 120.3° | 119.7° |
| C8 | C9 | O2 | H7 | 120.3° | 119.7° |
| C8 | C9 | O2 | C10 | 51.0° | 46.2° |
| C9 | C8 | O3 | C15 | 25.8° | 46.2° |
| C9 | C8 | O3 | H5 | 118.9° | 119.6° |
| C8 | C9 | H6 | H7 | 119.1° | 120.6° |
| C9 | O2 | C10 | C11 | 154.0° | 162.7° |
| O2 | C9 | C8 | O3 | 51.8° | 59.7° |
| C9 | O2 | C10 | C15 | 26.1° | 17.3° |
| O2 | C9 | C8 | H5 | 171.3° | 59.9° |
| O2 | C9 | H6 | H7 | 119.1° | 120.6° |
| O2 | C10 | C11 | C15 | 180.0° | 180.0° |
| O2 | C10 | C11 | C12 | 178.8° | 179.9° |
| O2 | C10 | C15 | C14 | 179.2° | 179.8° |
| O2 | C10 | C15 | O3 | 0.6° | 0.4° |
| C10 | O2 | C9 | H6 | 69.3° | 165.9° |
| C10 | O2 | C9 | H7 | 171.3° | 73.5° |
| O2 | C10 | C11 | H8 | 1.2° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.2° |
| C11 | C10 | C15 | O3 | 179.4° | 179.6° |
| C10 | C11 | C12 | H9 | 178.8° | 179.9° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | C10 | C15 | 1.3° | 0.1° |
| C11 | C12 | C13 | H10 | 179.2° | 179.9° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C13 | C12 | C11 | H8 | 178.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.6° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | O3 | 179.8° | 179.7° |
| C13 | C14 | C15 | C10 | 0.4° | 0.1° |
| C14 | C13 | C12 | H9 | 179.2° | 180.0° |
| C14 | C15 | O3 | C10 | 179.7° | 179.8° |
| C14 | C15 | O3 | C8 | 179.7° | 162.9° |
| C15 | C14 | C13 | H10 | 179.6° | 180.0° |
| C15 | O3 | C8 | H5 | 144.7° | 73.4° |
| O3 | C15 | C14 | H11 | 0.1° | 0.3° |
| C7 | C2 | N1 | H1 | 115.0° | 34.3° |
| C7 | C2 | C3 | H2 | 179.1° | 179.7° |
| C2 | C7 | C6 | H4 | 178.9° | 179.8° |
| C8 | O3 | C15 | C10 | 0.0° | 17.3° |
| O3 | C8 | C9 | H6 | 68.5° | 179.4° |
| O3 | C8 | C9 | H7 | 172.1° | 60.0° |
| C15 | C10 | C11 | H8 | 178.8° | 179.9° |
| C10 | C15 | C14 | H11 | 179.6° | 179.9° |
| H2 | C3 | C4 | H3 | 1.6° | 0.2° |
| H5 | C8 | C9 | H6 | 51.0° | 59.7° |
| H5 | C8 | C9 | H7 | 68.4° | 179.7° |
| H8 | C11 | C12 | H9 | 1.2° | 0.0° |
| H9 | C12 | C13 | H10 | 0.8° | 0.0° |
| H10 | C13 | C14 | H11 | 0.4° | 0.0° |
