UAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C7 | sing | 1.53Å | 1.54Å | |
| CL18 | C4 | sing | 1.74Å | 1.73Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O16 | sing | 1.36Å | 1.33Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | O19 | sing | 1.36Å | 1.35Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | CL17 | sing | 1.74Å | 1.75Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | C8 | 107.5° | 109.5° |
| C9 | C7 | C10 | 110.2° | 109.5° |
| C9 | C7 | C6 | 110.4° | 109.5° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C7 | C9 | H12 | 109.4° | 109.6° |
| CL18 | C4 | C5 | 120.0° | 120.1° |
| CL18 | C4 | C3 | 119.5° | 120.0° |
| C14 | C15 | C10 | 120.8° | 120.1° |
| C15 | C14 | C13 | 121.9° | 119.9° |
| C15 | C14 | H5 | 119.0° | 120.1° |
| C14 | C15 | H6 | 119.6° | 119.9° |
| C15 | C10 | C7 | 120.4° | 120.0° |
| C15 | C10 | C11 | 118.6° | 120.1° |
| C10 | C15 | H6 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C5 | C4 | C3 | 120.6° | 119.9° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C5 | C6 | C7 | 121.7° | 120.0° |
| C5 | C6 | C1 | 118.9° | 120.1° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C8 | C7 | C10 | 110.7° | 109.4° |
| C8 | C7 | C6 | 109.8° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C10 | C7 | C6 | 108.2° | 109.5° |
| C7 | C10 | C11 | 120.8° | 119.9° |
| C7 | C6 | C1 | 119.4° | 120.0° |
| C14 | C13 | O16 | 122.9° | 120.0° |
| C14 | C13 | C12 | 115.7° | 119.9° |
| C13 | C14 | H5 | 119.0° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | H4 | 120.3° | 120.0° |
| C4 | C3 | O19 | 119.9° | 120.0° |
| C4 | C3 | C2 | 118.3° | 119.9° |
| C6 | C1 | C2 | 120.7° | 120.1° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| O16 | C13 | C12 | 121.4° | 120.1° |
| C13 | O16 | H13 | 109.5° | 114.0° |
| C13 | C12 | C11 | 123.5° | 119.9° |
| C13 | C12 | CL17 | 117.3° | 120.0° |
| C11 | C12 | CL17 | 119.2° | 120.1° |
| C12 | C11 | H4 | 120.3° | 119.9° |
| O19 | C3 | C2 | 121.8° | 120.1° |
| C3 | O19 | H14 | 109.5° | 114.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.4° | 109.4° |
| H10 | C9 | H12 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | C10 | C15 | 36.3° | 65.5° |
| C9 | C7 | C6 | C5 | 14.9° | 2.3° |
| C9 | C7 | C8 | C10 | 120.4° | 120.0° |
| C9 | C7 | C8 | C6 | 120.2° | 120.1° |
| C9 | C7 | C10 | C6 | 120.8° | 120.0° |
| C9 | C7 | C10 | C11 | 149.1° | 114.3° |
| C9 | C7 | C6 | C1 | 162.7° | 178.2° |
| C9 | C7 | C8 | H7 | 180.0° | 180.0° |
| C9 | C7 | C8 | H8 | 60.0° | 60.1° |
| C9 | C7 | C8 | H9 | 60.0° | 59.9° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H12 | 120.0° | 120.1° |
| C7 | C9 | H11 | H12 | 120.0° | 120.1° |
| CL18 | C4 | C5 | C3 | 179.6° | 179.9° |
| CL18 | C4 | C5 | C6 | 179.5° | 179.8° |
| CL18 | C4 | C3 | O19 | 0.3° | 0.0° |
| CL18 | C4 | C3 | C2 | 179.5° | 180.0° |
| CL18 | C4 | C5 | H3 | 0.5° | 0.0° |
| C14 | C15 | C10 | H6 | 180.0° | 180.0° |
| C14 | C15 | C10 | C7 | 174.2° | 179.7° |
| C15 | C14 | C13 | H5 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | O16 | 178.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C15 | C10 | C7 | C8 | 155.1° | 174.6° |
| C15 | C10 | C7 | C11 | 174.5° | 179.7° |
| C15 | C10 | C7 | C6 | 84.5° | 54.6° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | C11 | C12 | 0.5° | 0.0° |
| C15 | C10 | C11 | H4 | 179.5° | 180.0° |
| C10 | C15 | C14 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 177.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C5 | C4 | C3 | O19 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 103.5° | 117.7° |
| C5 | C6 | C7 | C10 | 135.6° | 122.3° |
| C5 | C6 | C7 | C1 | 177.6° | 179.5° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C8 | C7 | C10 | C6 | 120.4° | 120.0° |
| C8 | C7 | C10 | C11 | 30.4° | 5.7° |
| C8 | C7 | C6 | C1 | 78.9° | 61.7° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H9 | 120.0° | 120.1° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C8 | C7 | C9 | H10 | 180.0° | 60.1° |
| C8 | C7 | C9 | H11 | 60.0° | 180.0° |
| C8 | C7 | C9 | H12 | 60.0° | 60.0° |
| C10 | C7 | C6 | C1 | 42.0° | 58.2° |
| C7 | C10 | C11 | C12 | 174.2° | 179.7° |
| C7 | C10 | C11 | H4 | 5.8° | 0.3° |
| C7 | C10 | C15 | H6 | 5.8° | 0.3° |
| C10 | C7 | C8 | H7 | 59.6° | 60.0° |
| C10 | C7 | C8 | H8 | 179.6° | 180.0° |
| C10 | C7 | C8 | H9 | 60.4° | 60.0° |
| C10 | C7 | C9 | H10 | 59.3° | 180.0° |
| C10 | C7 | C9 | H11 | 60.7° | 60.0° |
| C10 | C7 | C9 | H12 | 179.3° | 60.0° |
| C6 | C7 | C10 | C11 | 90.0° | 125.7° |
| C7 | C6 | C1 | C2 | 177.4° | 180.0° |
| C7 | C6 | C1 | H1 | 2.5° | 0.3° |
| C7 | C6 | C5 | H3 | 2.6° | 0.2° |
| C6 | C7 | C8 | H7 | 59.8° | 59.9° |
| C6 | C7 | C8 | H8 | 60.2° | 60.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C6 | C7 | C9 | H10 | 60.2° | 60.0° |
| C6 | C7 | C9 | H11 | 179.8° | 60.0° |
| C6 | C7 | C9 | H12 | 59.8° | 180.0° |
| C14 | C13 | O16 | C12 | 178.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | CL17 | 179.8° | 180.0° |
| C13 | C14 | C15 | H6 | 179.9° | 180.0° |
| C14 | C13 | O16 | H13 | 180.0° | 90.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL17 | 179.5° | 180.0° |
| C11 | C10 | C15 | H6 | 179.6° | 180.0° |
| C4 | C3 | O19 | C2 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C4 | C3 | O19 | H14 | 180.0° | 90.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C6 | C5 | H3 | 179.8° | 179.7° |
| O16 | C13 | C12 | C11 | 178.0° | 180.0° |
| O16 | C13 | C12 | CL17 | 1.6° | 0.0° |
| O16 | C13 | C14 | H5 | 2.0° | 0.1° |
| C13 | C12 | C11 | CL17 | 179.7° | 180.0° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C12 | C13 | C14 | H5 | 179.8° | 179.9° |
| C12 | C13 | O16 | H13 | 2.0° | 90.0° |
| O19 | C3 | C2 | C1 | 180.0° | 179.9° |
| O19 | C3 | C2 | H2 | 0.1° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | O19 | H14 | 0.2° | 89.9° |
| CL17 | C12 | C11 | H4 | 0.5° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H5 | C14 | C15 | H6 | 0.1° | 0.1° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 119.9° |
