D0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| CL12 | C11 | sing | 1.74Å | 1.74Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | S5 | sing | 1.76Å | 1.79Å | |
| S5 | C4 | sing | 1.76Å | 1.77Å | |
| C2 | C4 | doub | 1.35Å | 1.36Å | |
| C2 | C3 | sing | 1.50Å | 1.50Å | |
| S18 | C17 | sing | 1.76Å | 1.76Å | Aromatic |
| S18 | C19 | sing | 1.76Å | 1.76Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | O35 | doub | 1.22Å | 1.22Å | |
| C13 | O14 | sing | 1.36Å | 1.38Å | |
| C15 | O14 | sing | 1.43Å | 1.45Å | |
| C15 | C21 | sing | 1.51Å | 1.52Å | |
| F29 | C28 | sing | 1.35Å | 1.36Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N24 | sing | 1.40Å | 1.41Å | |
| C23 | N24 | sing | 1.40Å | 1.41Å | |
| C23 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| N24 | H12 | sing | 0.97Å | 1.00Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| C34 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C10 | C9 | C8 | 119.5° | 120.2° |
| C10 | C9 | H3 | 120.2° | 119.9° |
| C9 | C10 | H4 | 119.8° | 120.0° |
| C10 | C11 | CL12 | 121.0° | 120.1° |
| C10 | C11 | C6 | 120.9° | 119.9° |
| C11 | C10 | H4 | 119.8° | 119.9° |
| C9 | C8 | C7 | 120.0° | 120.1° |
| C9 | C8 | H2 | 120.0° | 120.0° |
| C8 | C9 | H3 | 120.2° | 119.9° |
| CL12 | C11 | C6 | 118.1° | 120.0° |
| C11 | C6 | C7 | 118.1° | 119.8° |
| C11 | C6 | S5 | 118.5° | 120.1° |
| O1 | C2 | C4 | 122.3° | 119.4° |
| O1 | C2 | C3 | 115.4° | 119.3° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| C8 | C7 | C6 | 121.1° | 119.9° |
| C8 | C7 | H1 | 119.5° | 120.1° |
| C7 | C8 | H2 | 120.0° | 119.9° |
| C7 | C6 | S5 | 123.4° | 120.1° |
| C6 | C7 | H1 | 119.5° | 120.0° |
| C6 | S5 | C4 | 104.1° | 103.0° |
| S5 | C4 | C2 | 122.3° | 120.2° |
| S5 | C4 | C13 | 119.3° | 120.3° |
| C4 | C2 | C3 | 122.2° | 121.3° |
| C2 | C4 | C13 | 118.4° | 119.5° |
| C2 | C3 | C15 | 109.6° | 110.2° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.1° |
| C17 | S18 | C19 | 92.0° | 91.0° |
| S18 | C17 | C16 | 109.7° | 109.6° |
| S18 | C17 | H8 | 125.1° | 125.2° |
| S18 | C19 | C20 | 108.0° | 109.6° |
| S18 | C19 | H9 | 126.0° | 125.2° |
| C4 | C13 | O35 | 120.9° | 121.2° |
| C4 | C13 | O14 | 118.6° | 117.6° |
| C17 | C16 | C15 | 122.4° | 122.6° |
| C17 | C16 | C20 | 113.7° | 114.9° |
| C16 | C17 | H8 | 125.2° | 125.2° |
| C3 | C15 | C16 | 109.8° | 109.5° |
| C3 | C15 | O14 | 108.1° | 109.0° |
| C3 | C15 | C21 | 108.3° | 109.5° |
| C15 | C3 | H5 | 109.5° | 109.3° |
| C15 | C3 | H6 | 109.4° | 109.3° |
| C15 | C16 | C20 | 123.9° | 122.5° |
| C16 | C15 | O14 | 110.4° | 109.6° |
| C16 | C15 | C21 | 111.9° | 109.7° |
| C16 | C20 | C19 | 116.6° | 114.9° |
| C16 | C20 | H10 | 121.7° | 122.5° |
| C20 | C19 | H9 | 126.0° | 125.2° |
| C19 | C20 | H10 | 121.7° | 122.6° |
| O35 | C13 | O14 | 120.5° | 121.2° |
| C13 | O14 | C15 | 118.2° | 114.4° |
| O14 | C15 | C21 | 108.1° | 109.5° |
| C15 | C21 | C22 | 120.0° | 120.0° |
| C15 | C21 | C34 | 121.1° | 119.9° |
| F29 | C28 | C27 | 119.9° | 120.0° |
| F29 | C28 | C30 | 120.1° | 120.0° |
| C22 | C21 | C34 | 118.9° | 120.1° |
| C21 | C22 | C23 | 121.3° | 119.9° |
| C21 | C22 | H11 | 119.4° | 120.0° |
| C21 | C34 | C33 | 120.4° | 120.1° |
| C21 | C34 | H19 | 119.8° | 120.0° |
| C27 | C28 | C30 | 120.0° | 120.1° |
| C28 | C27 | C26 | 119.5° | 120.1° |
| C28 | C27 | H14 | 120.2° | 120.0° |
| C28 | C30 | C31 | 120.5° | 120.0° |
| C28 | C30 | H15 | 119.8° | 119.9° |
| C27 | C26 | C25 | 120.9° | 119.9° |
| C27 | C26 | H13 | 119.5° | 120.1° |
| C26 | C27 | H14 | 120.2° | 120.0° |
| C22 | C23 | N24 | 122.7° | 120.0° |
| C22 | C23 | C32 | 118.9° | 119.9° |
| C23 | C22 | H11 | 119.3° | 120.1° |
| C30 | C31 | C25 | 119.8° | 120.0° |
| C31 | C30 | H15 | 119.7° | 120.0° |
| C30 | C31 | H16 | 120.1° | 120.0° |
| C26 | C25 | C31 | 119.1° | 119.8° |
| C26 | C25 | N24 | 123.1° | 120.0° |
| C25 | C26 | H13 | 119.5° | 120.0° |
| C34 | C33 | C32 | 119.8° | 120.1° |
| C34 | C33 | H18 | 120.1° | 119.9° |
| C33 | C34 | H19 | 119.8° | 119.9° |
| C31 | C25 | N24 | 117.7° | 120.1° |
| C25 | C31 | H16 | 120.1° | 120.0° |
| C25 | N24 | C23 | 127.1° | 120.0° |
| C25 | N24 | H12 | 116.4° | 120.0° |
| N24 | C23 | C32 | 118.4° | 120.1° |
| C23 | N24 | H12 | 116.5° | 120.0° |
| C23 | C32 | C33 | 120.8° | 119.9° |
| C23 | C32 | H17 | 119.6° | 120.1° |
| C33 | C32 | H17 | 119.6° | 120.0° |
| C32 | C33 | H18 | 120.1° | 120.0° |
| H5 | C3 | H6 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 180.0° | 179.3° |
| C10 | C9 | C8 | H3 | 180.0° | 179.5° |
| C9 | C10 | C11 | CL12 | 179.8° | 179.5° |
| C9 | C10 | C11 | C6 | 0.2° | 0.5° |
| C10 | C9 | C8 | C7 | 1.5° | 0.4° |
| C10 | C9 | C8 | H2 | 178.5° | 179.5° |
| C11 | C10 | C9 | C8 | 1.6° | 0.7° |
| C10 | C11 | CL12 | C6 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 2.1° | 0.0° |
| C10 | C11 | C6 | S5 | 178.9° | 179.7° |
| C11 | C10 | C9 | H3 | 178.4° | 179.8° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H1 | 179.6° | 180.0° |
| C8 | C9 | C10 | H4 | 178.4° | 180.0° |
| CL12 | C11 | C6 | C7 | 177.9° | 180.0° |
| CL12 | C11 | C6 | S5 | 1.0° | 0.3° |
| CL12 | C11 | C10 | H4 | 0.2° | 0.2° |
| C11 | C6 | C7 | C8 | 2.2° | 0.3° |
| C11 | C6 | C7 | S5 | 178.9° | 179.7° |
| C11 | C6 | S5 | C4 | 165.3° | 173.7° |
| C11 | C6 | C7 | H1 | 177.8° | 179.7° |
| C6 | C11 | C10 | H4 | 179.8° | 179.8° |
| O1 | C2 | C4 | S5 | 0.1° | 0.9° |
| O1 | C2 | C4 | C3 | 179.7° | 180.0° |
| O1 | C2 | C4 | C13 | 179.6° | 179.4° |
| O1 | C2 | C3 | C15 | 151.8° | 159.1° |
| O1 | C2 | C3 | H5 | 88.2° | 80.6° |
| O1 | C2 | C3 | H6 | 31.8° | 39.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | S5 | 178.9° | 180.0° |
| C7 | C8 | C9 | H3 | 178.5° | 179.9° |
| C7 | C6 | S5 | C4 | 15.8° | 6.6° |
| C6 | C7 | C8 | H2 | 179.6° | 180.0° |
| C6 | S5 | C4 | C2 | 86.7° | 113.8° |
| C6 | S5 | C4 | C13 | 93.6° | 65.9° |
| S5 | C6 | C7 | H1 | 1.1° | 0.1° |
| S5 | C4 | C2 | C13 | 179.6° | 179.7° |
| S5 | C4 | C2 | C3 | 179.8° | 179.1° |
| S5 | C4 | C13 | O35 | 2.1° | 10.0° |
| S5 | C4 | C13 | O14 | 177.0° | 170.0° |
| C4 | C2 | C3 | C15 | 28.5° | 21.0° |
| C2 | C4 | C13 | O35 | 177.5° | 170.3° |
| C2 | C4 | C13 | O14 | 3.4° | 9.7° |
| C4 | C2 | C3 | H5 | 91.5° | 99.3° |
| C4 | C2 | C3 | H6 | 148.5° | 141.0° |
| C4 | C2 | O1 | H7 | 180.0° | 4.7° |
| C3 | C2 | C4 | C13 | 0.1° | 0.6° |
| C2 | C3 | C15 | H5 | 120.0° | 120.3° |
| C2 | C3 | C15 | H6 | 120.0° | 120.0° |
| C2 | C3 | C15 | C16 | 68.0° | 70.8° |
| C2 | C3 | C15 | O14 | 52.5° | 49.1° |
| C2 | C3 | C15 | C21 | 169.5° | 168.8° |
| C2 | C3 | H5 | H6 | 120.0° | 119.5° |
| C3 | C2 | O1 | H7 | 0.3° | 175.3° |
| S18 | C17 | C16 | H8 | 180.0° | 180.0° |
| S18 | C17 | C16 | C15 | 179.1° | 180.0° |
| S18 | C17 | C16 | C20 | 1.3° | 0.3° |
| C17 | S18 | C19 | C20 | 0.2° | 0.3° |
| C17 | S18 | C19 | H9 | 179.8° | 180.0° |
| C19 | S18 | C17 | C16 | 0.9° | 0.0° |
| S18 | C19 | C20 | C16 | 0.5° | 0.5° |
| S18 | C19 | C20 | H9 | 180.0° | 179.7° |
| C19 | S18 | C17 | H8 | 179.1° | 180.0° |
| S18 | C19 | C20 | H10 | 179.5° | 179.8° |
| C4 | C13 | O35 | O14 | 179.1° | 180.0° |
| C4 | C13 | O14 | C15 | 25.9° | 41.6° |
| C17 | C16 | C15 | C3 | 34.0° | 29.7° |
| C17 | C16 | C15 | C20 | 179.6° | 179.7° |
| C17 | C16 | C20 | C19 | 1.3° | 0.5° |
| C17 | C16 | C15 | O14 | 153.1° | 149.2° |
| C17 | C16 | C15 | C21 | 86.4° | 90.5° |
| C17 | C16 | C20 | H10 | 178.7° | 179.7° |
| C3 | C15 | C16 | O14 | 119.1° | 119.5° |
| C3 | C15 | C16 | C21 | 120.4° | 120.2° |
| C3 | C15 | C16 | C20 | 146.4° | 150.0° |
| C3 | C15 | O14 | C13 | 54.0° | 61.5° |
| C3 | C15 | O14 | C21 | 117.1° | 119.8° |
| C3 | C15 | C21 | C22 | 110.2° | 150.0° |
| C3 | C15 | C21 | C34 | 71.3° | 29.7° |
| C15 | C3 | H5 | H6 | 120.0° | 119.7° |
| C15 | C16 | C20 | C19 | 179.1° | 179.7° |
| C16 | C15 | O14 | C13 | 66.1° | 58.3° |
| C16 | C15 | O14 | C21 | 122.7° | 120.3° |
| C16 | C15 | C21 | C22 | 11.0° | 89.8° |
| C16 | C15 | C21 | C34 | 167.5° | 90.5° |
| C16 | C15 | C3 | H5 | 172.0° | 168.8° |
| C16 | C15 | C3 | H6 | 52.0° | 49.1° |
| C15 | C16 | C17 | H8 | 0.9° | 0.0° |
| C15 | C16 | C20 | H10 | 0.9° | 0.0° |
| C16 | C20 | C19 | H10 | 180.0° | 179.7° |
| C20 | C16 | C15 | O14 | 27.3° | 30.5° |
| C20 | C16 | C15 | C21 | 93.2° | 89.7° |
| C20 | C16 | C17 | H8 | 178.7° | 179.8° |
| C16 | C20 | C19 | H9 | 179.5° | 179.8° |
| O35 | C13 | O14 | C15 | 153.2° | 138.4° |
| C13 | O14 | C15 | C21 | 171.1° | 178.6° |
| O14 | C15 | C21 | C22 | 132.8° | 30.6° |
| O14 | C15 | C21 | C34 | 45.6° | 149.2° |
| O14 | C15 | C3 | H5 | 67.5° | 71.3° |
| O14 | C15 | C3 | H6 | 172.6° | 169.0° |
| C15 | C21 | C22 | C34 | 178.5° | 179.7° |
| C15 | C21 | C22 | C23 | 177.4° | 180.0° |
| C15 | C21 | C34 | C33 | 176.1° | 179.7° |
| C21 | C15 | C3 | H5 | 49.5° | 48.5° |
| C21 | C15 | C3 | H6 | 70.5° | 71.2° |
| C15 | C21 | C22 | H11 | 2.6° | 0.0° |
| C15 | C21 | C34 | H19 | 3.9° | 0.1° |
| F29 | C28 | C27 | C30 | 179.6° | 180.0° |
| F29 | C28 | C27 | C26 | 179.4° | 180.0° |
| F29 | C28 | C30 | C31 | 179.6° | 180.0° |
| F29 | C28 | C27 | H14 | 0.6° | 0.0° |
| F29 | C28 | C30 | H15 | 0.4° | 0.0° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C22 | C21 | C34 | C33 | 2.4° | 0.5° |
| C21 | C22 | C23 | N24 | 178.9° | 180.0° |
| C21 | C22 | C23 | C32 | 0.5° | 0.0° |
| C22 | C21 | C34 | H19 | 177.6° | 179.7° |
| C34 | C21 | C22 | C23 | 1.2° | 0.3° |
| C21 | C34 | C33 | H19 | 180.0° | 179.8° |
| C21 | C34 | C33 | C32 | 1.9° | 0.5° |
| C34 | C21 | C22 | H11 | 178.9° | 179.8° |
| C21 | C34 | C33 | H18 | 178.1° | 179.7° |
| C28 | C27 | C26 | H14 | 180.0° | 180.0° |
| C27 | C28 | C30 | C31 | 0.0° | 0.0° |
| C28 | C27 | C26 | C25 | 2.1° | 0.0° |
| C28 | C27 | C26 | H13 | 177.9° | 180.0° |
| C27 | C28 | C30 | H15 | 180.0° | 180.0° |
| C30 | C28 | C27 | C26 | 0.2° | 0.0° |
| C28 | C30 | C31 | H15 | 180.0° | 180.0° |
| C28 | C30 | C31 | C25 | 1.6° | 0.0° |
| C30 | C28 | C27 | H14 | 179.8° | 180.0° |
| C28 | C30 | C31 | H16 | 178.3° | 179.7° |
| C27 | C26 | C25 | H13 | 180.0° | 180.0° |
| C27 | C26 | C25 | C31 | 3.7° | 0.0° |
| C27 | C26 | C25 | N24 | 179.2° | 179.7° |
| C22 | C23 | N24 | C25 | 8.3° | 152.0° |
| C22 | C23 | N24 | C32 | 178.4° | 180.0° |
| C22 | C23 | C32 | C33 | 1.0° | 0.0° |
| C22 | C23 | N24 | H12 | 171.7° | 28.1° |
| C22 | C23 | C32 | H17 | 179.0° | 180.0° |
| C30 | C31 | C25 | C26 | 3.4° | 0.0° |
| C30 | C31 | C25 | H16 | 180.0° | 179.7° |
| C30 | C31 | C25 | N24 | 179.3° | 179.7° |
| C26 | C25 | C31 | N24 | 177.3° | 179.7° |
| C26 | C25 | N24 | C23 | 20.5° | 27.7° |
| C26 | C25 | N24 | H12 | 159.6° | 152.4° |
| C25 | C26 | C27 | H14 | 177.9° | 180.0° |
| C26 | C25 | C31 | H16 | 176.6° | 179.7° |
| C34 | C33 | C32 | C23 | 0.2° | 0.2° |
| C34 | C33 | C32 | H18 | 180.0° | 179.8° |
| C34 | C33 | C32 | H17 | 179.8° | 179.7° |
| C31 | C25 | N24 | C23 | 162.3° | 152.6° |
| C31 | C25 | N24 | H12 | 17.6° | 27.2° |
| C31 | C25 | C26 | H13 | 176.3° | 180.0° |
| C25 | C31 | C30 | H15 | 178.4° | 180.0° |
| C25 | N24 | C23 | H12 | 180.0° | 179.9° |
| C25 | N24 | C23 | C32 | 170.1° | 28.0° |
| N24 | C25 | C26 | H13 | 0.8° | 0.3° |
| N24 | C25 | C31 | H16 | 0.7° | 0.0° |
| N24 | C23 | C32 | C33 | 179.4° | 180.0° |
| N24 | C23 | C22 | H11 | 1.1° | 0.0° |
| N24 | C23 | C32 | H17 | 0.6° | 0.0° |
| C23 | C32 | C33 | H17 | 180.0° | 180.0° |
| C32 | C23 | C22 | H11 | 179.5° | 179.9° |
| C32 | C23 | N24 | H12 | 9.9° | 151.9° |
| C23 | C32 | C33 | H18 | 179.8° | 180.0° |
| C32 | C33 | C34 | H19 | 178.1° | 179.7° |
| H1 | C7 | C8 | H2 | 0.4° | 0.0° |
| H2 | C8 | C9 | H3 | 1.5° | 0.0° |
| H3 | C9 | C10 | H4 | 1.6° | 0.5° |
| H9 | C19 | C20 | H10 | 0.5° | 0.1° |
| H13 | C26 | C27 | H14 | 2.1° | 0.0° |
| H15 | C30 | C31 | H16 | 1.7° | 0.3° |
| H17 | C32 | C33 | H18 | 0.2° | 0.0° |
| H18 | C33 | C34 | H19 | 1.9° | 0.1° |
