D0V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| F29 | C28 | sing | 1.35Å | 1.36Å | |
| C26 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | N24 | sing | 1.40Å | 1.41Å | |
| C25 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| CL8 | C7 | sing | 1.74Å | 1.75Å | |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| N24 | C23 | sing | 1.39Å | 1.40Å | |
| C6 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | S5 | sing | 1.76Å | 1.78Å | |
| S5 | C4 | sing | 1.76Å | 1.75Å | |
| C2 | C4 | doub | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C23 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.33Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.47Å | |
| C3 | C15 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C15 | sing | 1.51Å | 1.52Å | |
| C21 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.46Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C13 | O35 | doub | 1.22Å | 1.20Å | |
| C13 | N14 | sing | 1.35Å | 1.35Å | |
| C16 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.33Å | 1.33Å | Aromatic |
| C20 | C19 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.76Å | Aromatic |
| C19 | S18 | sing | 1.76Å | 1.76Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | 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 | |
| N14 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | 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) |
| C26 | C27 | C28 | 119.4° | 120.0° |
| C27 | C26 | C25 | 120.9° | 120.0° |
| C27 | C26 | H13 | 119.6° | 120.0° |
| C26 | C27 | H14 | 120.3° | 120.0° |
| C27 | C28 | F29 | 119.1° | 120.0° |
| C27 | C28 | C30 | 120.4° | 120.1° |
| C28 | C27 | H14 | 120.3° | 120.0° |
| F29 | C28 | C30 | 120.5° | 119.9° |
| C26 | C25 | N24 | 116.7° | 120.1° |
| C26 | C25 | C31 | 119.2° | 119.9° |
| C25 | C26 | H13 | 119.5° | 120.0° |
| C28 | C30 | C31 | 120.1° | 120.1° |
| C28 | C30 | H15 | 119.9° | 119.9° |
| C10 | C9 | C7 | 120.5° | 120.1° |
| C9 | C10 | C11 | 119.9° | 120.2° |
| C10 | C9 | H2 | 119.7° | 120.0° |
| C9 | C10 | H3 | 120.1° | 119.9° |
| C9 | C7 | CL8 | 120.9° | 120.1° |
| C9 | C7 | C6 | 119.7° | 119.8° |
| C7 | C9 | H2 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H1 | 119.9° | 120.0° |
| C11 | C10 | H3 | 120.0° | 119.9° |
| N24 | C25 | C31 | 124.1° | 120.0° |
| C25 | N24 | C23 | 128.5° | 120.0° |
| C25 | N24 | H12 | 115.8° | 120.0° |
| C25 | C31 | C30 | 120.0° | 119.9° |
| C25 | C31 | H16 | 120.0° | 120.1° |
| C31 | C30 | H15 | 119.9° | 120.0° |
| C30 | C31 | H16 | 120.0° | 120.0° |
| CL8 | C7 | C6 | 119.4° | 120.1° |
| C7 | C6 | C12 | 119.3° | 119.8° |
| C7 | C6 | S5 | 118.5° | 120.1° |
| O1 | C2 | C4 | 122.2° | 120.0° |
| O1 | C2 | C3 | 117.6° | 120.0° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| C11 | C12 | C6 | 120.3° | 120.0° |
| C12 | C11 | H1 | 119.9° | 119.9° |
| C11 | C12 | H4 | 119.8° | 120.1° |
| N24 | C23 | C32 | 120.0° | 119.7° |
| N24 | C23 | N22 | 120.8° | 119.8° |
| C23 | N24 | H12 | 115.7° | 120.0° |
| C12 | C6 | S5 | 122.2° | 120.1° |
| C6 | C12 | H4 | 119.8° | 120.0° |
| C6 | S5 | C4 | 107.3° | 103.0° |
| S5 | C4 | C2 | 121.8° | 120.3° |
| S5 | C4 | C13 | 119.1° | 120.2° |
| C4 | C2 | C3 | 120.2° | 120.0° |
| C2 | C4 | C13 | 119.1° | 119.5° |
| C2 | C3 | C15 | 111.3° | 110.1° |
| C2 | C3 | H5 | 109.0° | 109.3° |
| C2 | C3 | H6 | 109.0° | 109.3° |
| C32 | C23 | N22 | 119.2° | 120.5° |
| C23 | C32 | C33 | 119.6° | 119.1° |
| C23 | C32 | H17 | 120.2° | 120.4° |
| C23 | N22 | C21 | 123.7° | 121.7° |
| C32 | C33 | C34 | 118.4° | 118.5° |
| C33 | C32 | H17 | 120.2° | 120.5° |
| C32 | C33 | H18 | 120.8° | 120.8° |
| N22 | C21 | C15 | 117.3° | 119.6° |
| N22 | C21 | C34 | 119.8° | 120.8° |
| C4 | C13 | O35 | 120.8° | 120.1° |
| C4 | C13 | N14 | 119.6° | 119.8° |
| C3 | C15 | C21 | 110.4° | 109.3° |
| C3 | C15 | N14 | 109.8° | 110.3° |
| C3 | C15 | C16 | 107.1° | 109.3° |
| C15 | C3 | H5 | 109.0° | 109.4° |
| C15 | C3 | H6 | 109.0° | 109.4° |
| C33 | C34 | C21 | 119.2° | 119.4° |
| C34 | C33 | H18 | 120.8° | 120.7° |
| C33 | C34 | H19 | 120.4° | 120.3° |
| C15 | C21 | C34 | 122.8° | 119.6° |
| C21 | C15 | N14 | 106.4° | 109.4° |
| C21 | C15 | C16 | 110.9° | 109.2° |
| C21 | C34 | H19 | 120.4° | 120.3° |
| N14 | C15 | C16 | 112.3° | 109.3° |
| C15 | N14 | C13 | 121.6° | 120.5° |
| C15 | N14 | H8 | 119.2° | 119.7° |
| C15 | C16 | C20 | 123.6° | 122.5° |
| C15 | C16 | C17 | 121.8° | 122.6° |
| O35 | C13 | N14 | 119.5° | 120.1° |
| C13 | N14 | H8 | 119.2° | 119.8° |
| C20 | C16 | C17 | 114.6° | 114.9° |
| C16 | C20 | C19 | 116.3° | 114.9° |
| C16 | C20 | H11 | 121.9° | 122.5° |
| C16 | C17 | S18 | 108.7° | 109.6° |
| C16 | C17 | H9 | 125.6° | 125.2° |
| C20 | C19 | S18 | 107.9° | 109.6° |
| C20 | C19 | H10 | 126.1° | 125.2° |
| C19 | C20 | H11 | 121.9° | 122.5° |
| C17 | S18 | C19 | 92.6° | 91.0° |
| S18 | C17 | H9 | 125.7° | 125.2° |
| S18 | C19 | H10 | 126.0° | 125.2° |
| H5 | C3 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H14 | 180.0° | 180.0° |
| C26 | C27 | C28 | F29 | 179.8° | 180.0° |
| C27 | C26 | C25 | H13 | 180.0° | 180.0° |
| C26 | C27 | C28 | C30 | 0.3° | 0.0° |
| C27 | C26 | C25 | N24 | 178.4° | 180.0° |
| C27 | C26 | C25 | C31 | 1.7° | 0.3° |
| C27 | C28 | F29 | C30 | 179.9° | 179.9° |
| C28 | C27 | C26 | C25 | 0.9° | 0.0° |
| C27 | C28 | C30 | C31 | 0.5° | 0.2° |
| C28 | C27 | C26 | H13 | 179.1° | 180.0° |
| C27 | C28 | C30 | H15 | 179.4° | 180.0° |
| F29 | C28 | C30 | C31 | 179.6° | 179.7° |
| F29 | C28 | C27 | H14 | 0.2° | 0.1° |
| F29 | C28 | C30 | H15 | 0.5° | 0.1° |
| C26 | C25 | N24 | C31 | 176.6° | 179.7° |
| C26 | C25 | C31 | C30 | 1.9° | 0.6° |
| C26 | C25 | N24 | C23 | 159.3° | 146.3° |
| C26 | C25 | N24 | H12 | 20.7° | 33.7° |
| C25 | C26 | C27 | H14 | 179.1° | 180.0° |
| C26 | C25 | C31 | H16 | 178.1° | 179.8° |
| C28 | C30 | C31 | C25 | 1.3° | 0.5° |
| C28 | C30 | C31 | H15 | 180.0° | 179.8° |
| C30 | C28 | C27 | H14 | 179.7° | 180.0° |
| C28 | C30 | C31 | H16 | 178.7° | 179.8° |
| C10 | C9 | C7 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C9 | C7 | CL8 | 179.3° | 180.0° |
| C10 | C9 | C7 | C6 | 1.0° | 0.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H1 | 179.7° | 180.0° |
| C7 | C9 | C10 | C11 | 1.5° | 0.0° |
| C9 | C7 | CL8 | C6 | 178.4° | 180.0° |
| C9 | C7 | C6 | C12 | 0.8° | 0.0° |
| C9 | C7 | C6 | S5 | 178.7° | 179.7° |
| C7 | C9 | C10 | H3 | 178.4° | 179.9° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C10 | C11 | C12 | C6 | 1.5° | 0.1° |
| C11 | C10 | C9 | H2 | 178.5° | 180.0° |
| C10 | C11 | C12 | H4 | 178.5° | 179.8° |
| N24 | C25 | C31 | C30 | 178.4° | 179.8° |
| C25 | N24 | C23 | H12 | 180.0° | 180.0° |
| C25 | N24 | C23 | C32 | 178.1° | 174.3° |
| C25 | N24 | C23 | N22 | 1.6° | 5.7° |
| N24 | C25 | C26 | H13 | 1.6° | 0.1° |
| N24 | C25 | C31 | H16 | 1.6° | 0.1° |
| C25 | C31 | C30 | H16 | 180.0° | 179.7° |
| C31 | C25 | N24 | C23 | 24.1° | 34.0° |
| C31 | C25 | N24 | H12 | 155.9° | 146.0° |
| C31 | C25 | C26 | H13 | 178.3° | 179.8° |
| C25 | C31 | C30 | H15 | 178.7° | 179.7° |
| CL8 | C7 | C6 | C12 | 177.5° | 180.0° |
| CL8 | C7 | C6 | S5 | 3.0° | 0.3° |
| CL8 | C7 | C9 | H2 | 0.7° | 0.0° |
| C7 | C6 | C12 | C11 | 2.1° | 0.1° |
| C7 | C6 | C12 | S5 | 179.5° | 179.7° |
| C7 | C6 | S5 | C4 | 164.2° | 173.8° |
| C6 | C7 | C9 | H2 | 179.1° | 180.0° |
| C7 | C6 | C12 | H4 | 177.9° | 179.7° |
| O1 | C2 | C4 | S5 | 1.1° | 2.2° |
| O1 | C2 | C4 | C3 | 179.1° | 180.0° |
| O1 | C2 | C4 | C13 | 178.5° | 178.1° |
| O1 | C2 | C3 | C15 | 149.2° | 146.2° |
| O1 | C2 | C3 | H5 | 90.6° | 93.7° |
| O1 | C2 | C3 | H6 | 28.9° | 26.0° |
| C11 | C12 | C6 | H4 | 180.0° | 179.8° |
| C11 | C12 | C6 | S5 | 177.4° | 179.7° |
| C12 | C11 | C10 | H3 | 179.7° | 180.0° |
| N24 | C23 | C32 | N22 | 179.7° | 180.0° |
| N24 | C23 | C32 | C33 | 179.6° | 180.0° |
| N24 | C23 | N22 | C21 | 179.0° | 180.0° |
| N24 | C23 | C32 | H17 | 0.4° | 0.1° |
| C12 | C6 | S5 | C4 | 15.3° | 5.9° |
| C6 | C12 | C11 | H1 | 178.5° | 180.0° |
| C6 | S5 | C4 | C2 | 92.3° | 113.8° |
| C6 | S5 | C4 | C13 | 90.3° | 66.5° |
| S5 | C6 | C12 | H4 | 2.6° | 0.1° |
| S5 | C4 | C2 | C13 | 177.4° | 179.7° |
| S5 | C4 | C2 | C3 | 179.8° | 177.8° |
| S5 | C4 | C13 | O35 | 17.1° | 13.6° |
| S5 | C4 | C13 | N14 | 166.0° | 166.4° |
| C4 | C2 | C3 | C15 | 29.9° | 33.9° |
| C2 | C4 | C13 | O35 | 160.4° | 166.2° |
| C2 | C4 | C13 | N14 | 16.6° | 13.8° |
| C4 | C2 | C3 | H5 | 90.3° | 86.3° |
| C4 | C2 | C3 | H6 | 150.2° | 154.0° |
| C4 | C2 | O1 | H7 | 180.0° | 5.1° |
| C3 | C2 | C4 | C13 | 2.4° | 1.9° |
| C2 | C3 | C15 | H5 | 120.3° | 120.2° |
| C2 | C3 | C15 | H6 | 120.3° | 120.1° |
| C2 | C3 | C15 | C21 | 69.5° | 70.2° |
| C2 | C3 | C15 | N14 | 47.5° | 50.0° |
| C2 | C3 | C15 | C16 | 169.7° | 170.3° |
| C2 | C3 | H5 | H6 | 119.2° | 119.6° |
| C3 | C2 | O1 | H7 | 0.9° | 174.9° |
| C23 | C32 | C33 | H17 | 180.0° | 179.9° |
| C32 | C23 | N22 | C21 | 0.7° | 0.0° |
| C23 | C32 | C33 | C34 | 0.6° | 0.3° |
| C32 | C23 | N24 | H12 | 1.9° | 5.7° |
| C23 | C32 | C33 | H18 | 179.4° | 180.0° |
| N22 | C23 | C32 | C33 | 0.1° | 0.0° |
| C23 | N22 | C21 | C15 | 178.1° | 180.0° |
| C23 | N22 | C21 | C34 | 0.5° | 0.3° |
| N22 | C23 | N24 | H12 | 178.5° | 174.3° |
| N22 | C23 | C32 | H17 | 179.9° | 179.9° |
| C32 | C33 | C34 | H18 | 180.0° | 179.7° |
| C32 | C33 | C34 | C21 | 0.8° | 0.6° |
| C32 | C33 | C34 | H19 | 179.2° | 179.7° |
| N22 | C21 | C15 | C3 | 41.7° | 0.3° |
| N22 | C21 | C34 | C33 | 0.3° | 0.6° |
| N22 | C21 | C15 | C34 | 177.6° | 179.7° |
| N22 | C21 | C15 | N14 | 160.8° | 120.6° |
| N22 | C21 | C15 | C16 | 76.9° | 119.8° |
| N22 | C21 | C34 | H19 | 179.7° | 179.7° |
| C4 | C13 | N14 | C15 | 5.5° | 6.4° |
| C4 | C13 | O35 | N14 | 176.9° | 180.0° |
| C4 | C13 | N14 | H8 | 174.5° | 173.6° |
| C3 | C15 | C21 | N14 | 119.1° | 120.9° |
| C3 | C15 | C21 | C16 | 118.5° | 119.6° |
| C3 | C15 | C21 | C34 | 135.9° | 180.0° |
| C3 | C15 | N14 | C16 | 119.0° | 120.2° |
| C3 | C15 | N14 | C13 | 37.5° | 38.7° |
| C3 | C15 | C16 | C20 | 117.4° | 150.0° |
| C3 | C15 | C16 | C17 | 61.7° | 30.3° |
| C15 | C3 | H5 | H6 | 119.1° | 119.8° |
| C3 | C15 | N14 | H8 | 142.5° | 141.4° |
| C33 | C34 | C21 | C15 | 177.2° | 179.7° |
| C33 | C34 | C21 | H19 | 180.0° | 179.7° |
| C34 | C33 | C32 | H17 | 179.4° | 179.8° |
| C21 | C15 | N14 | C16 | 121.5° | 119.5° |
| C21 | C15 | N14 | C13 | 81.9° | 81.6° |
| C21 | C15 | C16 | C20 | 3.1° | 90.4° |
| C21 | C15 | C16 | C17 | 177.8° | 89.2° |
| C21 | C15 | C3 | H5 | 170.2° | 169.6° |
| C21 | C15 | C3 | H6 | 50.8° | 49.8° |
| C21 | C15 | N14 | H8 | 98.0° | 98.3° |
| C15 | C21 | C34 | H19 | 2.8° | 0.0° |
| C34 | C21 | C15 | N14 | 16.8° | 59.1° |
| C34 | C21 | C15 | C16 | 105.6° | 60.5° |
| C21 | C34 | C33 | H18 | 179.2° | 179.8° |
| C15 | N14 | C13 | O35 | 177.5° | 173.6° |
| C15 | N14 | C13 | H8 | 180.0° | 179.9° |
| N14 | C15 | C16 | C20 | 122.0° | 29.2° |
| N14 | C15 | C16 | C17 | 59.0° | 151.1° |
| N14 | C15 | C3 | H5 | 72.7° | 70.1° |
| N14 | C15 | C3 | H6 | 167.8° | 170.1° |
| C16 | C15 | N14 | C13 | 156.6° | 158.9° |
| C15 | C16 | C20 | C17 | 179.1° | 179.7° |
| C15 | C16 | C20 | C19 | 179.4° | 179.8° |
| C15 | C16 | C17 | S18 | 179.2° | 180.0° |
| C16 | C15 | C3 | H5 | 49.4° | 50.1° |
| C16 | C15 | C3 | H6 | 70.0° | 69.7° |
| C16 | C15 | N14 | H8 | 23.5° | 21.2° |
| C15 | C16 | C17 | H9 | 0.8° | 0.1° |
| C15 | C16 | C20 | H11 | 0.6° | 0.0° |
| O35 | C13 | N14 | H8 | 2.5° | 6.4° |
| C16 | C20 | C19 | H11 | 180.0° | 179.8° |
| C20 | C16 | C17 | S18 | 0.1° | 0.3° |
| C16 | C20 | C19 | S18 | 0.3° | 0.5° |
| C20 | C16 | C17 | H9 | 179.9° | 179.7° |
| C16 | C20 | C19 | H10 | 179.6° | 179.8° |
| C17 | C16 | C20 | C19 | 0.3° | 0.5° |
| C16 | C17 | S18 | H9 | 180.0° | 180.0° |
| C16 | C17 | S18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C20 | H11 | 179.6° | 179.7° |
| C20 | C19 | S18 | C17 | 0.2° | 0.3° |
| C20 | C19 | S18 | H10 | 180.0° | 179.7° |
| C17 | S18 | C19 | H10 | 179.8° | 180.0° |
| C19 | S18 | C17 | H9 | 179.9° | 180.0° |
| S18 | C19 | C20 | H11 | 179.6° | 179.7° |
| H1 | C11 | C10 | H3 | 0.3° | 0.0° |
| H1 | C11 | C12 | H4 | 1.5° | 0.2° |
| H2 | C9 | C10 | H3 | 1.5° | 0.1° |
| H10 | C19 | C20 | H11 | 0.4° | 0.0° |
| H13 | C26 | C27 | H14 | 0.9° | 0.0° |
| H15 | C30 | C31 | H16 | 1.3° | 0.0° |
| H17 | C32 | C33 | H18 | 0.6° | 0.1° |
| H18 | C33 | C34 | H19 | 0.8° | 0.0° |
