D1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | sing | 1.34Å | 1.23Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| C1 | O1B | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C2A | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C2A | H2A1 | sing | 1.09Å | 1.12Å | |
| C2A | H2A2 | sing | 1.09Å | 1.12Å | |
| C2A | H2A3 | sing | 1.09Å | 1.12Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | O8 | sing | 1.36Å | 1.36Å | |
| O8 | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | CL12 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | CL14 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1A | H1A | 120.1° | 120.0° |
| O1A | C1 | O1B | 120.0° | 120.0° |
| O1A | C1 | C2 | 120.2° | 120.0° |
| O1B | C1 | C2 | 119.7° | 120.1° |
| C1 | C2 | C2A | 109.6° | 109.5° |
| C1 | C2 | O2 | 107.7° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.5° |
| C2A | C2 | O2 | 109.2° | 109.5° |
| C2A | C2 | H2 | 110.1° | 109.4° |
| C2 | C2A | H2A1 | 109.6° | 109.5° |
| C2 | C2A | H2A2 | 112.2° | 109.5° |
| C2 | C2A | H2A3 | 112.2° | 109.5° |
| O2 | C2 | H2 | 110.1° | 109.5° |
| C2 | O2 | C3 | 114.9° | 106.8° |
| H2A1 | C2A | H2A2 | 112.1° | 109.5° |
| H2A1 | C2A | H2A3 | 112.2° | 109.4° |
| H2A2 | C2A | H2A3 | 98.2° | 109.5° |
| O2 | C3 | C4 | 118.3° | 120.0° |
| O2 | C3 | C6 | 122.1° | 120.0° |
| C4 | C3 | C6 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C3 | C6 | C7 | 120.1° | 120.0° |
| C3 | C6 | H6 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C8 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C8 | C5 | H5 | 120.1° | 120.1° |
| C5 | C8 | C7 | 119.7° | 120.0° |
| C5 | C8 | O8 | 120.6° | 120.0° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.1° |
| C7 | C8 | O8 | 119.3° | 120.0° |
| C8 | O8 | C9 | 117.6° | 106.8° |
| O8 | C9 | C10 | 122.9° | 120.0° |
| O8 | C9 | C14 | 117.9° | 120.1° |
| C10 | C9 | C14 | 119.2° | 119.9° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C9 | C14 | C13 | 120.6° | 120.0° |
| C9 | C14 | CL14 | 120.2° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | CL12 | 120.8° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| CL12 | C12 | C13 | 119.2° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | CL14 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.3° | 179.9° |
| O1A | C1 | C2 | C2A | 107.8° | 60.0° |
| O1A | C1 | C2 | O2 | 133.4° | 180.0° |
| O1A | C1 | C2 | H2 | 13.4° | 60.0° |
| H1A | O1A | C1 | O1B | 180.0° | 0.1° |
| H1A | O1A | C1 | C2 | 0.7° | 180.0° |
| O1B | C1 | C2 | C2A | 72.8° | 120.0° |
| O1B | C1 | C2 | O2 | 45.9° | 0.1° |
| O1B | C1 | C2 | H2 | 165.9° | 120.0° |
| C1 | C2 | C2A | O2 | 117.8° | 120.0° |
| C1 | C2 | C2A | H2 | 121.2° | 120.0° |
| C1 | C2 | O2 | H2 | 120.0° | 120.0° |
| C1 | C2 | C2A | H2A1 | 180.0° | 60.0° |
| C1 | C2 | C2A | H2A2 | 54.7° | 180.0° |
| C1 | C2 | C2A | H2A3 | 54.8° | 60.0° |
| C1 | C2 | O2 | C3 | 106.9° | 145.1° |
| C2A | C2 | O2 | H2 | 121.0° | 120.0° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.3° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 118.1° | 120.0° |
| C2A | C2 | O2 | C3 | 134.2° | 94.8° |
| O2 | C2 | C2A | H2A1 | 62.2° | 60.0° |
| O2 | C2 | C2A | H2A2 | 63.0° | 60.0° |
| O2 | C2 | C2A | H2A3 | 172.5° | 180.0° |
| C2 | O2 | C3 | C4 | 156.8° | 95.0° |
| C2 | O2 | C3 | C6 | 26.5° | 85.3° |
| H2 | C2 | C2A | H2A1 | 58.8° | 180.0° |
| H2 | C2 | C2A | H2A2 | 176.0° | 60.0° |
| H2 | C2 | C2A | H2A3 | 66.5° | 60.0° |
| H2 | C2 | O2 | C3 | 13.2° | 25.1° |
| H2A1 | C2A | H2A2 | H2A3 | 118.1° | 119.9° |
| O2 | C3 | C4 | C6 | 176.8° | 179.7° |
| O2 | C3 | C4 | C5 | 176.3° | 179.9° |
| O2 | C3 | C4 | H4 | 3.8° | 0.0° |
| O2 | C3 | C6 | C7 | 176.4° | 179.8° |
| O2 | C3 | C6 | H6 | 3.6° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C6 | C7 | 0.3° | 0.5° |
| C4 | C3 | C6 | H6 | 179.7° | 180.0° |
| C6 | C3 | C4 | C5 | 0.5° | 0.2° |
| C6 | C3 | C4 | H4 | 179.5° | 179.7° |
| C3 | C6 | C7 | H6 | 180.0° | 179.5° |
| C3 | C6 | C7 | C8 | 0.3° | 0.5° |
| C3 | C6 | C7 | H7 | 179.7° | 179.7° |
| C4 | C5 | C8 | H5 | 180.0° | 179.9° |
| C4 | C5 | C8 | C7 | 0.4° | 0.0° |
| C4 | C5 | C8 | O8 | 173.4° | 180.0° |
| H4 | C4 | C5 | C8 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C5 | C8 | C7 | C6 | 0.6° | 0.3° |
| C5 | C8 | C7 | O8 | 173.9° | 180.0° |
| C5 | C8 | C7 | H7 | 179.4° | 180.0° |
| C5 | C8 | O8 | C9 | 84.9° | 85.2° |
| H5 | C5 | C8 | C7 | 179.6° | 180.0° |
| H5 | C5 | C8 | O8 | 6.6° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | O8 | 173.3° | 179.7° |
| H6 | C6 | C7 | C8 | 179.7° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.3° |
| C7 | C8 | O8 | C9 | 101.2° | 94.8° |
| H7 | C7 | C8 | O8 | 6.7° | 0.0° |
| C8 | O8 | C9 | C10 | 23.3° | 5.6° |
| C8 | O8 | C9 | C14 | 158.7° | 174.0° |
| O8 | C9 | C10 | C14 | 178.0° | 179.7° |
| O8 | C9 | C10 | C11 | 177.6° | 180.0° |
| O8 | C9 | C10 | H10 | 2.4° | 0.1° |
| O8 | C9 | C14 | C13 | 177.6° | 179.7° |
| O8 | C9 | C14 | CL14 | 0.9° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.5° | 0.6° |
| C10 | C9 | C14 | CL14 | 179.0° | 179.9° |
| C14 | C9 | C10 | C11 | 0.5° | 0.4° |
| C14 | C9 | C10 | H10 | 179.6° | 179.8° |
| C9 | C14 | C13 | C12 | 0.0° | 0.5° |
| C9 | C14 | C13 | CL14 | 178.5° | 179.5° |
| C9 | C14 | C13 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL12 | 177.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| H10 | C10 | C11 | C12 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| C11 | C12 | CL12 | C13 | 177.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.2° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| H11 | C11 | C12 | CL12 | 2.8° | 0.0° |
| H11 | C11 | C12 | C13 | 179.5° | 180.0° |
| CL12 | C12 | C13 | C14 | 177.3° | 179.7° |
| CL12 | C12 | C13 | H13 | 2.7° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | CL14 | 178.6° | 180.0° |
| H13 | C13 | C14 | CL14 | 1.4° | 0.2° |
