A1DOG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | F2 | sing | 1.40Å | 1.35Å | |
| C14 | F3 | sing | 1.40Å | 1.34Å | |
| C8 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.2° | 109.5° |
| C1 | C2 | C4 | 110.5° | 109.5° |
| C1 | C2 | C5 | 109.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.0° | 109.5° |
| C3 | C2 | C5 | 105.8° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C4 | C2 | C5 | 112.4° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.4° |
| C2 | C4 | H8 | 109.4° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.4° |
| C2 | C5 | O1 | 120.4° | 120.0° |
| C2 | C5 | N1 | 118.1° | 120.0° |
| O1 | C5 | N1 | 121.4° | 120.0° |
| C5 | N1 | C6 | 123.3° | 120.0° |
| C5 | N1 | H10 | 118.3° | 120.0° |
| N1 | C6 | C7 | 109.5° | 109.5° |
| C6 | N1 | H10 | 118.3° | 120.0° |
| N1 | C6 | H11 | 109.5° | 109.5° |
| N1 | C6 | H12 | 109.5° | 109.5° |
| C6 | C7 | O2 | 109.0° | 109.5° |
| C6 | C7 | C8 | 115.2° | 109.4° |
| C6 | C7 | C14 | 109.3° | 109.4° |
| C7 | C6 | H11 | 109.5° | 109.5° |
| C7 | C6 | H12 | 109.5° | 109.5° |
| O2 | C7 | C8 | 109.5° | 109.5° |
| O2 | C7 | C14 | 104.7° | 109.5° |
| C7 | O2 | H13 | 109.5° | 114.0° |
| C7 | C8 | C9 | 121.1° | 120.0° |
| C8 | C7 | C14 | 108.7° | 109.5° |
| C7 | C8 | C13 | 120.5° | 120.1° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | C13 | 118.2° | 120.0° |
| C8 | C9 | H14 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C10 | C9 | H14 | 119.9° | 120.0° |
| C9 | C10 | H15 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H15 | 119.8° | 120.0° |
| C10 | C11 | H16 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C12 | C11 | H16 | 119.9° | 120.0° |
| C11 | C12 | H17 | 120.3° | 120.0° |
| C12 | C13 | C8 | 121.4° | 120.0° |
| C13 | C12 | H17 | 120.3° | 119.9° |
| C12 | C13 | H18 | 119.3° | 120.0° |
| C7 | C14 | F1 | 112.4° | 109.5° |
| C7 | C14 | F2 | 111.9° | 109.5° |
| C7 | C14 | F3 | 111.8° | 109.5° |
| F1 | C14 | F2 | 106.5° | 109.5° |
| F1 | C14 | F3 | 103.9° | 109.5° |
| F2 | C14 | F3 | 109.9° | 109.4° |
| C8 | C13 | H18 | 119.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.8° | 120.0° |
| C1 | C2 | C3 | C5 | 118.1° | 120.0° |
| C1 | C2 | C4 | C5 | 123.1° | 120.0° |
| C1 | C2 | C5 | O1 | 6.2° | 0.0° |
| C1 | C2 | C5 | N1 | 177.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 59.9° |
| C1 | C2 | C4 | H7 | 180.0° | 60.0° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 116.9° | 120.0° |
| C3 | C2 | C5 | O1 | 111.5° | 120.0° |
| C3 | C2 | C5 | N1 | 65.2° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 179.9° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C3 | C2 | C4 | H7 | 60.0° | 180.0° |
| C3 | C2 | C4 | H8 | 60.1° | 60.0° |
| C3 | C2 | C4 | H9 | 180.0° | 60.0° |
| C4 | C2 | C5 | O1 | 129.6° | 120.0° |
| C4 | C2 | C5 | N1 | 53.6° | 60.0° |
| C4 | C2 | C1 | H1 | 60.1° | 179.9° |
| C4 | C2 | C1 | H2 | 59.9° | 60.0° |
| C4 | C2 | C1 | H3 | 179.9° | 60.0° |
| C4 | C2 | C3 | H4 | 59.2° | 60.0° |
| C4 | C2 | C3 | H5 | 179.2° | 60.0° |
| C4 | C2 | C3 | H6 | 60.8° | 180.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C2 | C5 | O1 | N1 | 176.7° | 180.0° |
| C2 | C5 | N1 | C6 | 156.1° | 180.0° |
| C5 | C2 | C1 | H1 | 64.4° | 60.0° |
| C5 | C2 | C1 | H2 | 175.6° | 59.9° |
| C5 | C2 | C1 | H3 | 55.5° | 180.0° |
| C5 | C2 | C3 | H4 | 61.9° | 180.0° |
| C5 | C2 | C3 | H5 | 58.2° | 60.0° |
| C5 | C2 | C3 | H6 | 178.2° | 60.0° |
| C5 | C2 | C4 | H7 | 56.9° | 60.0° |
| C5 | C2 | C4 | H8 | 177.0° | 60.0° |
| C5 | C2 | C4 | H9 | 63.1° | 180.0° |
| C2 | C5 | N1 | H10 | 23.8° | 0.1° |
| O1 | C5 | N1 | C6 | 20.6° | 0.0° |
| O1 | C5 | N1 | H10 | 159.4° | 180.0° |
| C5 | N1 | C6 | H10 | 180.0° | 179.9° |
| C5 | N1 | C6 | C7 | 174.7° | 176.2° |
| C5 | N1 | C6 | H11 | 65.2° | 63.8° |
| C5 | N1 | C6 | H12 | 54.7° | 56.2° |
| N1 | C6 | C7 | H11 | 120.0° | 120.1° |
| N1 | C6 | C7 | H12 | 120.0° | 120.0° |
| N1 | C6 | C7 | O2 | 33.9° | 61.9° |
| N1 | C6 | C7 | C8 | 157.3° | 58.1° |
| N1 | C6 | C7 | C14 | 80.0° | 178.1° |
| N1 | C6 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | O2 | C8 | 126.8° | 120.0° |
| C6 | C7 | O2 | C14 | 116.8° | 120.0° |
| C6 | C7 | C8 | C14 | 122.9° | 120.0° |
| C6 | C7 | C8 | C9 | 36.5° | 150.0° |
| C6 | C7 | C14 | F1 | 150.2° | 59.6° |
| C6 | C7 | C14 | F2 | 30.4° | 179.6° |
| C6 | C7 | C14 | F3 | 93.4° | 60.5° |
| C6 | C7 | C8 | C13 | 148.0° | 29.7° |
| C7 | C6 | N1 | H10 | 5.2° | 3.9° |
| C7 | C6 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | O2 | H13 | 180.0° | 60.0° |
| O2 | C7 | C8 | C14 | 113.9° | 120.1° |
| O2 | C7 | C8 | C9 | 159.7° | 30.0° |
| O2 | C7 | C14 | F1 | 93.1° | 60.4° |
| O2 | C7 | C14 | F2 | 147.0° | 59.6° |
| O2 | C7 | C14 | F3 | 23.3° | 179.5° |
| O2 | C7 | C8 | C13 | 24.8° | 149.7° |
| O2 | C7 | C6 | H11 | 86.2° | 178.0° |
| O2 | C7 | C6 | H12 | 153.9° | 58.1° |
| C7 | C8 | C9 | C13 | 175.6° | 179.7° |
| C7 | C8 | C9 | C10 | 177.6° | 180.0° |
| C7 | C8 | C13 | C12 | 177.4° | 179.8° |
| C8 | C7 | C14 | F1 | 23.8° | 179.5° |
| C8 | C7 | C14 | F2 | 96.0° | 60.5° |
| C8 | C7 | C14 | F3 | 140.2° | 59.5° |
| C8 | C7 | C6 | H11 | 37.3° | 62.0° |
| C8 | C7 | C6 | H12 | 82.6° | 178.1° |
| C8 | C7 | O2 | H13 | 53.2° | 60.0° |
| C7 | C8 | C9 | H14 | 2.3° | 0.0° |
| C7 | C8 | C13 | H18 | 2.6° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C9 | C8 | C13 | C12 | 1.8° | 0.5° |
| C9 | C8 | C7 | C14 | 86.4° | 90.0° |
| C8 | C9 | C10 | H15 | 178.9° | 179.9° |
| C9 | C8 | C13 | H18 | 178.2° | 179.7° |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | C13 | 2.0° | 0.3° |
| C9 | C10 | C11 | H16 | 179.9° | 179.9° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.2° |
| C11 | C10 | C9 | H14 | 178.8° | 180.0° |
| C10 | C11 | C12 | H17 | 179.6° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.6° | 0.4° |
| C12 | C11 | C10 | H15 | 179.9° | 180.0° |
| C11 | C12 | C13 | H18 | 179.4° | 179.8° |
| C12 | C13 | C8 | H18 | 180.0° | 179.8° |
| C13 | C12 | C11 | H16 | 179.6° | 179.9° |
| C7 | C14 | F1 | F2 | 122.9° | 120.0° |
| C7 | C14 | F1 | F3 | 121.0° | 120.0° |
| C7 | C14 | F2 | F3 | 124.8° | 120.0° |
| C14 | C7 | C8 | C13 | 89.1° | 90.2° |
| C14 | C7 | C6 | H11 | 159.9° | 58.0° |
| C14 | C7 | C6 | H12 | 40.0° | 62.0° |
| C14 | C7 | O2 | H13 | 63.2° | 179.9° |
| F1 | C14 | F2 | F3 | 111.9° | 120.0° |
| C13 | C8 | C9 | H14 | 177.9° | 179.8° |
| C8 | C13 | C12 | H17 | 179.4° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.1° |
| H10 | N1 | C6 | H11 | 114.8° | 116.1° |
| H10 | N1 | C6 | H12 | 125.3° | 123.9° |
| H14 | C9 | C10 | H15 | 1.1° | 0.0° |
| H15 | C10 | C11 | H16 | 0.1° | 0.0° |
| H16 | C11 | C12 | H17 | 0.4° | 0.0° |
| H17 | C12 | C13 | H18 | 0.6° | 0.1° |
