9WQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | O17 | sing | 1.36Å | 1.37Å | |
| O17 | C22 | sing | 1.36Å | 1.35Å | |
| C22 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C25 | doub | 1.37Å | 1.35Å | Aromatic |
| C27 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.41Å | 1.42Å | Aromatic |
| C30 | C28 | sing | 1.47Å | 1.48Å | |
| C29 | C26 | sing | 1.47Å | 1.51Å | |
| O23 | C28 | doub | 1.22Å | 1.21Å | |
| C28 | N24 | sing | 1.35Å | 1.36Å | |
| C26 | C20 | sing | 1.48Å | 1.47Å | |
| C26 | N21 | doub | 1.31Å | 1.35Å | |
| O16 | C20 | doub | 1.21Å | 1.36Å | |
| C20 | O15 | sing | 1.35Å | 1.22Å | |
| N24 | N21 | sing | 1.28Å | 1.31Å | |
| N24 | C18 | sing | 1.47Å | 1.49Å | |
| C18 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | CL3 | sing | 1.74Å | 1.80Å | |
| C8 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.72Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C6 | C10 | 118.2° | 120.1° |
| C6 | C2 | C5 | 122.8° | 120.1° |
| C6 | C2 | H1 | 118.6° | 119.9° |
| C2 | C6 | H10 | 120.9° | 120.0° |
| C6 | C10 | C13 | 120.1° | 119.9° |
| C6 | C10 | H4 | 119.9° | 120.0° |
| C10 | C6 | H10 | 120.9° | 119.9° |
| C2 | C5 | C9 | 119.0° | 120.1° |
| C5 | C2 | H1 | 118.6° | 119.9° |
| C2 | C5 | H9 | 120.5° | 120.0° |
| C10 | C13 | C9 | 121.0° | 119.9° |
| C10 | C13 | O17 | 120.0° | 120.1° |
| C13 | C10 | H4 | 120.0° | 120.0° |
| C5 | C9 | C13 | 119.0° | 119.9° |
| C5 | C9 | H3 | 120.5° | 120.1° |
| C9 | C5 | H9 | 120.5° | 119.9° |
| C9 | C13 | O17 | 119.1° | 120.1° |
| C13 | C9 | H3 | 120.5° | 120.0° |
| C13 | O17 | C22 | 120.1° | 118.0° |
| O17 | C22 | C19 | 120.9° | 119.7° |
| O17 | C22 | C27 | 117.3° | 119.7° |
| C19 | C22 | C27 | 121.8° | 120.6° |
| C22 | C19 | C25 | 121.4° | 120.9° |
| C22 | C19 | H7 | 119.3° | 119.6° |
| C22 | C27 | C30 | 117.4° | 119.2° |
| C22 | C27 | H8 | 121.3° | 120.4° |
| C19 | C25 | C29 | 118.3° | 119.5° |
| C25 | C19 | H7 | 119.3° | 119.5° |
| C19 | C25 | H14 | 120.8° | 120.2° |
| C27 | C30 | C29 | 120.9° | 119.9° |
| C27 | C30 | C28 | 121.0° | 122.9° |
| C30 | C27 | H8 | 121.3° | 120.4° |
| C25 | C29 | C30 | 120.0° | 119.9° |
| C25 | C29 | C26 | 124.3° | 122.7° |
| C29 | C25 | H14 | 120.9° | 120.2° |
| C29 | C30 | C28 | 118.0° | 117.2° |
| C30 | C29 | C26 | 115.7° | 117.4° |
| C30 | C28 | O23 | 118.7° | 120.8° |
| C30 | C28 | N24 | 121.2° | 118.4° |
| C29 | C26 | C20 | 121.5° | 120.4° |
| C29 | C26 | N21 | 119.7° | 119.2° |
| O23 | C28 | N24 | 120.0° | 120.8° |
| C28 | N24 | N21 | 120.7° | 123.5° |
| C28 | N24 | C18 | 117.9° | 118.2° |
| C20 | C26 | N21 | 118.8° | 120.4° |
| C26 | C20 | O16 | 117.2° | 120.0° |
| C26 | C20 | O15 | 121.3° | 120.0° |
| C26 | N21 | N24 | 124.8° | 124.3° |
| O16 | C20 | O15 | 121.4° | 120.0° |
| C20 | O15 | H11 | 109.5° | 117.0° |
| N21 | N24 | C18 | 121.4° | 118.3° |
| N24 | C18 | C14 | 102.9° | 109.5° |
| N24 | C18 | H12 | 111.1° | 109.5° |
| N24 | C18 | H13 | 111.1° | 109.4° |
| C18 | C14 | C12 | 118.8° | 120.0° |
| C18 | C14 | C11 | 120.4° | 119.9° |
| C14 | C18 | H12 | 111.1° | 109.5° |
| C14 | C18 | H13 | 111.1° | 109.4° |
| C12 | C14 | C11 | 120.8° | 120.0° |
| C14 | C12 | C8 | 122.6° | 120.0° |
| C14 | C12 | H6 | 118.7° | 120.0° |
| C14 | C11 | C7 | 118.3° | 120.0° |
| C14 | C11 | H5 | 120.9° | 120.0° |
| C12 | C8 | CL3 | 122.0° | 120.0° |
| C12 | C8 | C4 | 115.2° | 119.9° |
| C8 | C12 | H6 | 118.7° | 120.0° |
| C11 | C7 | C4 | 120.2° | 120.0° |
| C11 | C7 | H2 | 119.9° | 120.0° |
| C7 | C11 | H5 | 120.8° | 120.0° |
| CL3 | C8 | C4 | 122.7° | 120.1° |
| C8 | C4 | C7 | 122.9° | 120.0° |
| C8 | C4 | CL1 | 116.7° | 120.0° |
| C7 | C4 | CL1 | 120.4° | 120.0° |
| C4 | C7 | H2 | 119.9° | 120.0° |
| H12 | C18 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C6 | C10 | H10 | 180.0° | 180.0° |
| C6 | C2 | C5 | H1 | 180.0° | 179.7° |
| C2 | C6 | C10 | C13 | 0.5° | 0.5° |
| C6 | C2 | C5 | C9 | 0.4° | 0.3° |
| C2 | C6 | C10 | H4 | 179.5° | 179.7° |
| C6 | C2 | C5 | H9 | 179.6° | 179.7° |
| C10 | C6 | C2 | C5 | 0.8° | 0.0° |
| C6 | C10 | C13 | H4 | 180.0° | 179.2° |
| C6 | C10 | C13 | C9 | 0.1° | 0.8° |
| C6 | C10 | C13 | O17 | 179.3° | 179.1° |
| C10 | C6 | C2 | H1 | 179.2° | 179.7° |
| C2 | C5 | C9 | H9 | 180.0° | 180.0° |
| C2 | C5 | C9 | C13 | 0.3° | 0.0° |
| C2 | C5 | C9 | H3 | 179.7° | 180.0° |
| C5 | C2 | C6 | H10 | 179.2° | 180.0° |
| C10 | C13 | C9 | C5 | 0.5° | 0.5° |
| C10 | C13 | C9 | O17 | 179.4° | 179.9° |
| C10 | C13 | O17 | C22 | 38.5° | 4.4° |
| C10 | C13 | C9 | H3 | 179.5° | 179.5° |
| C13 | C10 | C6 | H10 | 179.5° | 179.5° |
| C5 | C9 | C13 | H3 | 180.0° | 180.0° |
| C5 | C9 | C13 | O17 | 178.9° | 179.4° |
| C9 | C5 | C2 | H1 | 179.6° | 180.0° |
| C9 | C13 | O17 | C22 | 140.9° | 175.6° |
| C9 | C13 | C10 | H4 | 179.9° | 180.0° |
| C13 | C9 | C5 | H9 | 179.7° | 180.0° |
| C13 | O17 | C22 | C19 | 50.9° | 103.4° |
| C13 | O17 | C22 | C27 | 127.1° | 76.6° |
| O17 | C13 | C9 | H3 | 1.1° | 0.6° |
| O17 | C13 | C10 | H4 | 0.7° | 0.0° |
| O17 | C22 | C19 | C27 | 177.9° | 180.0° |
| O17 | C22 | C19 | C25 | 178.5° | 180.0° |
| O17 | C22 | C27 | C30 | 179.1° | 180.0° |
| O17 | C22 | C19 | H7 | 1.5° | 0.2° |
| O17 | C22 | C27 | H8 | 0.9° | 0.1° |
| C22 | C19 | C25 | H7 | 180.0° | 179.7° |
| C19 | C22 | C27 | C30 | 2.9° | 0.0° |
| C22 | C19 | C25 | C29 | 1.2° | 0.0° |
| C19 | C22 | C27 | H8 | 177.1° | 180.0° |
| C22 | C19 | C25 | H14 | 178.8° | 179.7° |
| C27 | C22 | C19 | C25 | 0.6° | 0.0° |
| C22 | C27 | C30 | H8 | 180.0° | 180.0° |
| C22 | C27 | C30 | C29 | 3.5° | 0.0° |
| C22 | C27 | C30 | C28 | 179.4° | 179.9° |
| C27 | C22 | C19 | H7 | 179.4° | 179.7° |
| C19 | C25 | C29 | H14 | 180.0° | 179.7° |
| C19 | C25 | C29 | C30 | 0.6° | 0.0° |
| C19 | C25 | C29 | C26 | 179.2° | 180.0° |
| C27 | C30 | C29 | C25 | 1.8° | 0.0° |
| C27 | C30 | C29 | C28 | 176.1° | 179.9° |
| C27 | C30 | C29 | C26 | 176.9° | 180.0° |
| C27 | C30 | C28 | O23 | 2.9° | 0.1° |
| C27 | C30 | C28 | N24 | 174.4° | 180.0° |
| C25 | C29 | C30 | C26 | 178.6° | 180.0° |
| C25 | C29 | C30 | C28 | 177.9° | 180.0° |
| C25 | C29 | C26 | C20 | 2.6° | 0.0° |
| C25 | C29 | C26 | N21 | 176.4° | 180.0° |
| C29 | C25 | C19 | H7 | 178.8° | 179.7° |
| C29 | C30 | C28 | O23 | 179.0° | 180.0° |
| C29 | C30 | C28 | N24 | 1.7° | 0.0° |
| C30 | C29 | C26 | C20 | 178.9° | 180.0° |
| C30 | C29 | C26 | N21 | 2.2° | 0.0° |
| C29 | C30 | C27 | H8 | 176.5° | 180.0° |
| C30 | C29 | C25 | H14 | 179.3° | 179.7° |
| C28 | C30 | C29 | C26 | 0.8° | 0.0° |
| C30 | C28 | O23 | N24 | 177.4° | 180.0° |
| C30 | C28 | N24 | N21 | 2.8° | 0.0° |
| C30 | C28 | N24 | C18 | 179.8° | 179.9° |
| C28 | C30 | C27 | H8 | 0.5° | 0.0° |
| C29 | C26 | C20 | N21 | 178.9° | 180.0° |
| C29 | C26 | C20 | O16 | 163.1° | 6.1° |
| C29 | C26 | C20 | O15 | 18.3° | 173.9° |
| C29 | C26 | N21 | N24 | 1.3° | 0.0° |
| C26 | C29 | C25 | H14 | 0.8° | 0.3° |
| O23 | C28 | N24 | N21 | 179.9° | 180.0° |
| O23 | C28 | N24 | C18 | 2.5° | 0.0° |
| C28 | N24 | N21 | C26 | 1.3° | 0.0° |
| C28 | N24 | N21 | C18 | 177.2° | 180.0° |
| C28 | N24 | C18 | C14 | 124.9° | 90.0° |
| C28 | N24 | C18 | H12 | 116.1° | 30.0° |
| C28 | N24 | C18 | H13 | 6.0° | 150.0° |
| C26 | C20 | O16 | O15 | 178.5° | 180.0° |
| C20 | C26 | N21 | N24 | 179.8° | 180.0° |
| C26 | C20 | O15 | H11 | 178.5° | 180.0° |
| N21 | C26 | C20 | O16 | 15.8° | 173.9° |
| N21 | C26 | C20 | O15 | 162.7° | 6.1° |
| C26 | N21 | N24 | C18 | 178.6° | 179.9° |
| O16 | C20 | O15 | H11 | 0.0° | 0.0° |
| N21 | N24 | C18 | C14 | 52.4° | 90.0° |
| N21 | N24 | C18 | H12 | 66.6° | 150.0° |
| N21 | N24 | C18 | H13 | 171.3° | 30.0° |
| N24 | C18 | C14 | H12 | 118.9° | 120.0° |
| N24 | C18 | C14 | H13 | 118.9° | 120.0° |
| N24 | C18 | C14 | C12 | 83.3° | 89.9° |
| N24 | C18 | C14 | C11 | 94.8° | 90.0° |
| N24 | C18 | H12 | H13 | 123.0° | 120.0° |
| C18 | C14 | C12 | C11 | 178.1° | 179.9° |
| C18 | C14 | C12 | C8 | 178.8° | 179.7° |
| C18 | C14 | C11 | C7 | 178.0° | 180.0° |
| C18 | C14 | C11 | H5 | 2.0° | 0.0° |
| C18 | C14 | C12 | H6 | 1.2° | 0.3° |
| C14 | C18 | H12 | H13 | 123.1° | 120.0° |
| C14 | C12 | C8 | H6 | 180.0° | 180.0° |
| C12 | C14 | C11 | C7 | 0.0° | 0.1° |
| C14 | C12 | C8 | CL3 | 178.1° | 180.0° |
| C14 | C12 | C8 | C4 | 0.6° | 0.5° |
| C12 | C14 | C11 | H5 | 180.0° | 179.9° |
| C12 | C14 | C18 | H12 | 35.7° | 150.0° |
| C12 | C14 | C18 | H13 | 157.8° | 30.0° |
| C11 | C14 | C12 | C8 | 0.8° | 0.2° |
| C14 | C11 | C7 | H5 | 180.0° | 180.0° |
| C14 | C11 | C7 | C4 | 0.9° | 0.0° |
| C14 | C11 | C7 | H2 | 179.1° | 179.7° |
| C11 | C14 | C12 | H6 | 179.3° | 179.8° |
| C11 | C14 | C18 | H12 | 146.3° | 30.1° |
| C11 | C14 | C18 | H13 | 24.1° | 150.1° |
| C12 | C8 | CL3 | C4 | 178.6° | 179.5° |
| C12 | C8 | C4 | C7 | 0.3° | 0.6° |
| C12 | C8 | C4 | CL1 | 178.4° | 179.5° |
| C11 | C7 | C4 | C8 | 1.1° | 0.3° |
| C11 | C7 | C4 | H2 | 180.0° | 179.6° |
| C11 | C7 | C4 | CL1 | 179.1° | 179.7° |
| CL3 | C8 | C4 | C7 | 179.0° | 180.0° |
| CL3 | C8 | C4 | CL1 | 2.9° | 0.0° |
| CL3 | C8 | C12 | H6 | 1.9° | 0.0° |
| C8 | C4 | C7 | CL1 | 178.0° | 180.0° |
| C8 | C4 | C7 | H2 | 178.9° | 180.0° |
| C4 | C8 | C12 | H6 | 179.4° | 179.5° |
| C4 | C7 | C11 | H5 | 179.1° | 180.0° |
| CL1 | C4 | C7 | H2 | 0.9° | 0.0° |
| H1 | C2 | C5 | H9 | 0.4° | 0.0° |
| H1 | C2 | C6 | H10 | 0.8° | 0.3° |
| H2 | C7 | C11 | H5 | 0.9° | 0.4° |
| H3 | C9 | C5 | H9 | 0.3° | 0.0° |
| H4 | C10 | C6 | H10 | 0.5° | 0.3° |
| H7 | C19 | C25 | H14 | 1.2° | 0.0° |
