056
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C5 | sing | 1.74Å | 1.80Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.80Å | |
| C1 | C2 | doub | 1.38Å | 1.49Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | S8 | sing | 1.81Å | 1.75Å | |
| S8 | C9 | sing | 1.81Å | 1.76Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | O17 | sing | 1.35Å | 1.27Å | |
| C16 | O18 | doub | 1.22Å | 1.25Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C5 | C6 | 118.8° | 120.0° |
| CL2 | C5 | C4 | 120.1° | 120.1° |
| C6 | C5 | C4 | 121.1° | 119.9° |
| C5 | C6 | C1 | 119.4° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C5 | C4 | C3 | 121.7° | 120.1° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C6 | C1 | CL1 | 119.0° | 120.0° |
| C6 | C1 | C2 | 119.3° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| CL1 | C1 | C2 | 121.6° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | C7 | 121.2° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C2 | C7 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C2 | C7 | S8 | 106.4° | 109.5° |
| C2 | C7 | H71C | 110.2° | 109.5° |
| C2 | C7 | H72C | 110.2° | 109.5° |
| C7 | S8 | C9 | 115.6° | 103.0° |
| S8 | C7 | H71C | 110.2° | 109.5° |
| S8 | C7 | H72C | 110.2° | 109.4° |
| S8 | C9 | C10 | 104.6° | 109.5° |
| S8 | C9 | H91C | 110.7° | 109.5° |
| S8 | C9 | H92C | 110.6° | 109.4° |
| C9 | C10 | C15 | 122.3° | 119.9° |
| C9 | C10 | C11 | 117.1° | 119.9° |
| C10 | C9 | H91C | 110.7° | 109.5° |
| C10 | C9 | H92C | 110.7° | 109.5° |
| C15 | C10 | C11 | 120.6° | 120.2° |
| C10 | C15 | C14 | 119.4° | 120.3° |
| C10 | C15 | H15 | 120.3° | 119.9° |
| C10 | C11 | C12 | 120.2° | 119.8° |
| C10 | C11 | H11 | 119.9° | 120.1° |
| C15 | C14 | C13 | 120.1° | 120.2° |
| C14 | C15 | H15 | 120.3° | 119.8° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.4° | 119.8° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C14 | C13 | H13 | 119.8° | 120.1° |
| C13 | C12 | C11 | 119.2° | 119.7° |
| C13 | C12 | C16 | 122.8° | 120.1° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C11 | C12 | C16 | 118.0° | 120.2° |
| C12 | C11 | H11 | 119.9° | 120.1° |
| C12 | C16 | O17 | 120.2° | 120.1° |
| C12 | C16 | O18 | 117.8° | 119.9° |
| O17 | C16 | O18 | 121.9° | 120.0° |
| C16 | O17 | H17 | 109.5° | 117.1° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C5 | C6 | C4 | 179.2° | 179.5° |
| CL2 | C5 | C6 | C1 | 179.5° | 180.0° |
| CL2 | C5 | C4 | C3 | 179.9° | 180.0° |
| CL2 | C5 | C6 | H6 | 0.5° | 0.3° |
| CL2 | C5 | C4 | H4 | 0.1° | 0.3° |
| C5 | C6 | C1 | H6 | 180.0° | 179.6° |
| C5 | C6 | C1 | CL1 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.0° | 0.3° |
| C6 | C5 | C4 | C3 | 0.7° | 0.5° |
| C6 | C5 | C4 | H4 | 179.3° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C4 | C5 | C6 | H6 | 179.7° | 179.8° |
| C5 | C4 | C3 | H3 | 179.2° | 179.7° |
| C6 | C1 | CL1 | C2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | C7 | 179.8° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.8° | 180.0° |
| CL1 | C1 | C2 | C7 | 0.2° | 0.0° |
| CL1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C7 | 179.7° | 179.9° |
| C1 | C2 | C7 | S8 | 51.7° | 90.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C1 | C2 | C7 | H71C | 171.2° | 30.0° |
| C1 | C2 | C7 | H72C | 67.8° | 150.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 179.8° | 180.0° |
| C3 | C2 | C7 | S8 | 128.0° | 89.9° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C7 | H71C | 8.5° | 150.0° |
| C3 | C2 | C7 | H72C | 112.5° | 30.0° |
| C2 | C7 | S8 | H71C | 119.5° | 120.1° |
| C2 | C7 | S8 | H72C | 119.5° | 119.9° |
| C2 | C7 | S8 | C9 | 170.7° | 180.0° |
| C7 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C7 | H71C | H72C | 121.4° | 120.0° |
| C7 | S8 | C9 | C10 | 134.2° | 180.0° |
| S8 | C7 | H71C | H72C | 121.4° | 120.0° |
| C7 | S8 | C9 | H91C | 106.5° | 60.0° |
| C7 | S8 | C9 | H92C | 15.0° | 60.0° |
| S8 | C9 | C10 | H91C | 119.2° | 120.0° |
| S8 | C9 | C10 | H92C | 119.2° | 119.9° |
| S8 | C9 | C10 | C15 | 155.4° | 90.0° |
| S8 | C9 | C10 | C11 | 24.7° | 90.0° |
| C9 | S8 | C7 | H71C | 51.2° | 60.0° |
| C9 | S8 | C7 | H72C | 69.8° | 60.0° |
| S8 | C9 | H91C | H92C | 122.2° | 120.0° |
| C9 | C10 | C15 | C11 | 179.9° | 180.0° |
| C9 | C10 | C15 | C14 | 179.5° | 179.9° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C10 | C9 | H91C | H92C | 122.3° | 120.0° |
| C9 | C10 | C15 | H15 | 0.5° | 0.0° |
| C9 | C10 | C11 | H11 | 0.5° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.2° |
| C15 | C10 | C11 | C12 | 0.4° | 0.1° |
| C15 | C10 | C9 | H91C | 36.2° | 150.0° |
| C15 | C10 | C9 | H92C | 85.4° | 30.0° |
| C15 | C10 | C11 | H11 | 179.6° | 179.9° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C16 | 178.2° | 180.0° |
| C11 | C10 | C9 | H91C | 143.9° | 30.0° |
| C11 | C10 | C9 | H92C | 94.5° | 150.1° |
| C11 | C10 | C15 | H15 | 179.7° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.5° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.0° | 0.5° |
| C14 | C13 | C12 | C16 | 178.3° | 179.7° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C13 | C12 | C11 | C16 | 178.4° | 179.8° |
| C13 | C12 | C16 | O17 | 45.9° | 0.2° |
| C13 | C12 | C16 | O18 | 137.7° | 179.7° |
| C13 | C12 | C11 | H11 | 179.7° | 179.8° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C11 | C12 | C16 | O17 | 132.4° | 180.0° |
| C11 | C12 | C16 | O18 | 43.9° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C16 | O17 | O18 | 176.2° | 180.0° |
| C16 | C12 | C11 | H11 | 1.8° | 0.0° |
| C16 | C12 | C13 | H13 | 1.6° | 0.2° |
| C12 | C16 | O17 | H17 | 176.2° | 180.0° |
| O18 | C16 | O17 | H17 | 0.0° | 0.1° |
| H4 | C4 | C3 | H3 | 0.8° | 0.1° |
| H15 | C15 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C13 | H13 | 0.1° | 0.2° |
