XDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F27 | C25 | sing | 1.40Å | 1.46Å | |
| C25 | CL2 | sing | 1.80Å | 1.74Å | |
| C25 | F26 | sing | 1.40Å | 1.38Å | |
| C25 | O24 | sing | 1.43Å | 1.42Å | |
| O33 | C32 | sing | 1.43Å | 1.44Å | |
| O33 | C34 | sing | 1.43Å | 1.42Å | |
| O24 | C22 | sing | 1.36Å | 1.37Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C34 | C30 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.36Å | Aromatic |
| C31 | C29 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | N3 | sing | 1.47Å | 1.47Å | |
| C20 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C13 | sing | 1.39Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.37Å | |
| C13 | N5 | sing | 1.40Å | 1.41Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C4 | sing | 1.51Å | 1.56Å | |
| N5 | C4 | sing | 1.46Å | 1.47Å | |
| N5 | C14 | sing | 1.35Å | 1.37Å | |
| C6 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C7 | sing | 1.51Å | 1.56Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | F17 | sing | 1.40Å | 1.38Å | |
| C14 | O16 | doub | 1.21Å | 1.24Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N12 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| C34 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | CL1 | sing | 1.80Å | 1.91Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F27 | C25 | CL2 | 108.1° | 109.4° |
| F27 | C25 | F26 | 117.5° | 109.4° |
| F27 | C25 | O24 | 113.5° | 109.5° |
| CL2 | C25 | F26 | 97.9° | 109.5° |
| CL2 | C25 | O24 | 104.3° | 109.5° |
| F26 | C25 | O24 | 113.2° | 109.5° |
| C25 | O24 | C22 | 129.4° | 117.0° |
| C32 | O33 | C34 | 111.0° | 114.1° |
| O33 | C32 | C31 | 102.7° | 109.4° |
| O33 | C32 | H19 | 111.1° | 109.5° |
| O33 | C32 | H20 | 111.1° | 109.5° |
| O33 | C34 | C30 | 107.9° | 109.4° |
| O33 | C34 | H21 | 109.9° | 109.5° |
| O33 | C34 | H22 | 109.9° | 109.5° |
| O24 | C22 | C21 | 120.1° | 120.0° |
| O24 | C22 | C23 | 124.0° | 120.0° |
| C32 | C31 | C29 | 106.4° | 109.2° |
| C32 | C31 | H17 | 110.2° | 109.5° |
| C32 | C31 | H18 | 110.2° | 109.6° |
| C31 | C32 | H19 | 111.1° | 109.5° |
| C31 | C32 | H20 | 111.1° | 109.5° |
| C34 | C30 | C29 | 112.0° | 109.1° |
| C34 | C30 | H15 | 108.9° | 109.5° |
| C34 | C30 | H16 | 108.8° | 109.6° |
| C30 | C34 | H21 | 109.9° | 109.6° |
| C30 | C34 | H22 | 109.9° | 109.4° |
| C21 | C22 | C23 | 115.9° | 120.0° |
| C22 | C21 | C20 | 123.9° | 120.0° |
| C22 | C21 | H9 | 118.1° | 119.9° |
| C22 | C23 | C19 | 120.5° | 120.0° |
| C22 | C23 | H13 | 119.7° | 120.0° |
| C31 | C29 | C30 | 111.9° | 109.1° |
| C31 | C29 | N3 | 109.2° | 109.6° |
| C31 | C29 | H14 | 109.2° | 109.5° |
| C29 | C31 | H17 | 110.2° | 109.5° |
| C29 | C31 | H18 | 110.2° | 109.5° |
| C21 | C20 | C13 | 119.2° | 120.0° |
| C21 | C20 | H8 | 120.4° | 120.0° |
| C20 | C21 | H9 | 118.1° | 120.0° |
| C23 | C19 | C13 | 125.0° | 120.0° |
| C23 | C19 | H12 | 117.5° | 120.0° |
| C19 | C23 | H13 | 119.7° | 120.0° |
| C30 | C29 | N3 | 107.2° | 109.5° |
| C30 | C29 | H14 | 109.4° | 109.5° |
| C29 | C30 | H15 | 108.8° | 109.5° |
| C29 | C30 | H16 | 108.8° | 109.5° |
| C29 | N3 | C2 | 123.3° | 120.0° |
| C29 | N3 | H1 | 118.4° | 120.0° |
| N3 | C29 | H14 | 109.9° | 109.5° |
| C20 | C13 | C19 | 115.3° | 120.0° |
| C20 | C13 | N5 | 112.4° | 120.0° |
| C13 | C20 | H8 | 120.4° | 120.0° |
| C19 | C13 | N5 | 132.2° | 120.0° |
| C13 | C19 | H12 | 117.5° | 120.0° |
| N3 | C2 | O1 | 115.3° | 120.0° |
| N3 | C2 | C4 | 124.9° | 120.0° |
| C2 | N3 | H1 | 118.3° | 120.0° |
| C13 | N5 | C4 | 118.0° | 120.0° |
| C13 | N5 | C14 | 119.6° | 120.0° |
| O1 | C2 | C4 | 119.8° | 120.0° |
| C2 | C4 | N5 | 108.5° | 109.5° |
| C2 | C4 | C6 | 113.4° | 109.5° |
| C2 | C4 | C7 | 103.2° | 109.4° |
| C4 | N5 | C14 | 122.2° | 120.0° |
| N5 | C4 | C6 | 110.9° | 109.5° |
| N5 | C4 | C7 | 108.8° | 109.5° |
| N5 | C14 | C15 | 122.2° | 120.0° |
| N5 | C14 | O16 | 120.0° | 120.0° |
| C6 | C4 | C7 | 111.7° | 109.5° |
| C4 | C6 | H2 | 109.5° | 109.5° |
| C4 | C6 | H3 | 109.5° | 109.5° |
| C4 | C6 | H4 | 109.5° | 109.4° |
| C4 | C7 | C8 | 121.4° | 120.8° |
| C4 | C7 | C9 | 122.4° | 120.8° |
| C14 | C15 | F17 | 108.1° | 109.5° |
| C15 | C14 | O16 | 117.4° | 120.0° |
| C14 | C15 | H6 | 111.4° | 109.5° |
| C14 | C15 | CL1 | 107.7° | 109.5° |
| F17 | C15 | H6 | 113.5° | 109.4° |
| F17 | C15 | CL1 | 109.4° | 109.5° |
| C8 | C7 | C9 | 116.2° | 118.4° |
| C7 | C8 | N12 | 120.0° | 119.1° |
| C7 | C8 | H5 | 120.0° | 120.5° |
| C7 | C9 | N10 | 121.2° | 119.1° |
| C7 | C9 | H10 | 119.4° | 120.5° |
| C8 | N12 | C11 | 119.3° | 120.8° |
| N12 | C8 | H5 | 120.0° | 120.4° |
| C9 | N10 | C11 | 120.4° | 120.8° |
| N10 | C9 | H10 | 119.4° | 120.5° |
| N12 | C11 | N10 | 122.8° | 121.8° |
| N12 | C11 | H11 | 118.6° | 119.1° |
| N10 | C11 | H11 | 118.7° | 119.1° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.4° | 109.4° |
| H3 | C6 | H4 | 109.4° | 109.4° |
| H6 | C15 | CL1 | 106.8° | 109.5° |
| H15 | C30 | H16 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.4° | 109.6° |
| H19 | C32 | H20 | 109.5° | 109.5° |
| H21 | C34 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C25 | CL2 | F26 | 122.4° | 119.9° |
| F27 | C25 | CL2 | O24 | 121.1° | 120.1° |
| F27 | C25 | F26 | O24 | 135.4° | 120.0° |
| F27 | C25 | O24 | C22 | 164.3° | 60.0° |
| CL2 | C25 | F26 | O24 | 109.4° | 120.0° |
| CL2 | C25 | O24 | C22 | 46.9° | 180.0° |
| F26 | C25 | O24 | C22 | 58.5° | 60.0° |
| C25 | O24 | C22 | C21 | 140.3° | 180.0° |
| C25 | O24 | C22 | C23 | 41.2° | 0.0° |
| O33 | C32 | C31 | H19 | 118.9° | 120.0° |
| O33 | C32 | C31 | H20 | 118.9° | 120.0° |
| C32 | O33 | C34 | C30 | 68.0° | 61.2° |
| O33 | C32 | C31 | C29 | 66.3° | 57.6° |
| O33 | C32 | C31 | H17 | 174.2° | 62.3° |
| O33 | C32 | C31 | H18 | 53.3° | 177.5° |
| O33 | C32 | H19 | H20 | 123.1° | 120.1° |
| C32 | O33 | C34 | H21 | 172.3° | 58.8° |
| C32 | O33 | C34 | H22 | 51.8° | 178.9° |
| C34 | O33 | C32 | C31 | 76.5° | 61.2° |
| O33 | C34 | C30 | H21 | 119.8° | 120.0° |
| O33 | C34 | C30 | H22 | 119.8° | 119.9° |
| O33 | C34 | C30 | C29 | 50.3° | 57.6° |
| O33 | C34 | C30 | H15 | 70.1° | 177.5° |
| O33 | C34 | C30 | H16 | 170.7° | 62.3° |
| C34 | O33 | C32 | H19 | 42.4° | 178.8° |
| C34 | O33 | C32 | H20 | 164.6° | 58.8° |
| O33 | C34 | H21 | H22 | 120.7° | 120.0° |
| O24 | C22 | C21 | C23 | 178.6° | 180.0° |
| O24 | C22 | C21 | C20 | 175.8° | 180.0° |
| O24 | C22 | C23 | C19 | 177.1° | 179.8° |
| O24 | C22 | C21 | H9 | 4.3° | 0.0° |
| O24 | C22 | C23 | H13 | 2.8° | 0.0° |
| C32 | C31 | C29 | H17 | 119.5° | 119.9° |
| C32 | C31 | C29 | H18 | 119.5° | 120.0° |
| C32 | C31 | C29 | C30 | 54.8° | 56.9° |
| C32 | C31 | C29 | N3 | 173.3° | 176.8° |
| C32 | C31 | C29 | H14 | 66.4° | 63.0° |
| C32 | C31 | H17 | H18 | 121.4° | 120.2° |
| C31 | C32 | H19 | H20 | 123.1° | 120.0° |
| C34 | C30 | C29 | C31 | 47.0° | 56.9° |
| C34 | C30 | C29 | H15 | 120.4° | 119.9° |
| C34 | C30 | C29 | H16 | 120.4° | 120.0° |
| C34 | C30 | C29 | N3 | 166.6° | 176.9° |
| C34 | C30 | C29 | H14 | 74.2° | 63.0° |
| C34 | C30 | H15 | H16 | 118.9° | 120.3° |
| C30 | C34 | H21 | H22 | 120.7° | 120.0° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C21 | C22 | C23 | C19 | 1.4° | 0.2° |
| C22 | C21 | C20 | C13 | 5.0° | 0.1° |
| C22 | C21 | C20 | H8 | 175.0° | 180.0° |
| C21 | C22 | C23 | H13 | 178.6° | 180.0° |
| C23 | C22 | C21 | C20 | 2.8° | 0.1° |
| C22 | C23 | C19 | H13 | 180.0° | 179.7° |
| C22 | C23 | C19 | C13 | 2.4° | 0.5° |
| C23 | C22 | C21 | H9 | 177.2° | 180.0° |
| C22 | C23 | C19 | H12 | 177.6° | 179.8° |
| C31 | C29 | C30 | N3 | 119.7° | 119.9° |
| C31 | C29 | C30 | H14 | 121.1° | 119.9° |
| C31 | C29 | N3 | H14 | 119.8° | 120.2° |
| C31 | C29 | N3 | C2 | 94.8° | 80.4° |
| C31 | C29 | N3 | H1 | 85.2° | 99.9° |
| C31 | C29 | C30 | H15 | 73.4° | 176.8° |
| C31 | C29 | C30 | H16 | 167.4° | 63.1° |
| C29 | C31 | H17 | H18 | 121.4° | 120.1° |
| C29 | C31 | C32 | H19 | 52.6° | 177.6° |
| C29 | C31 | C32 | H20 | 174.8° | 62.4° |
| C21 | C20 | C13 | H8 | 180.0° | 179.9° |
| C21 | C20 | C13 | C19 | 5.4° | 0.2° |
| C21 | C20 | C13 | N5 | 177.3° | 179.9° |
| C23 | C19 | C13 | C20 | 4.3° | 0.5° |
| C23 | C19 | C13 | H12 | 180.0° | 179.7° |
| C23 | C19 | C13 | N5 | 179.0° | 179.8° |
| C30 | C29 | N3 | H14 | 118.8° | 120.2° |
| C30 | C29 | N3 | C2 | 143.8° | 159.9° |
| C30 | C29 | N3 | H1 | 36.2° | 19.7° |
| C29 | C30 | H15 | H16 | 118.8° | 120.1° |
| C30 | C29 | C31 | H17 | 174.3° | 62.9° |
| C30 | C29 | C31 | H18 | 64.8° | 176.9° |
| C29 | C30 | C34 | H21 | 170.1° | 62.5° |
| C29 | C30 | C34 | H22 | 69.5° | 177.5° |
| C29 | N3 | C2 | H1 | 180.0° | 179.7° |
| C29 | N3 | C2 | O1 | 1.7° | 2.2° |
| C29 | N3 | C2 | C4 | 179.4° | 177.8° |
| N3 | C29 | C30 | H15 | 46.2° | 63.2° |
| N3 | C29 | C30 | H16 | 73.0° | 56.9° |
| N3 | C29 | C31 | H17 | 67.2° | 57.0° |
| N3 | C29 | C31 | H18 | 53.8° | 63.2° |
| C20 | C13 | C19 | N5 | 176.6° | 179.7° |
| C20 | C13 | N5 | C4 | 93.5° | 114.5° |
| C20 | C13 | N5 | C14 | 82.1° | 65.5° |
| C13 | C20 | C21 | H9 | 175.0° | 180.0° |
| C20 | C13 | C19 | H12 | 175.7° | 179.8° |
| C19 | C13 | N5 | C4 | 89.8° | 65.8° |
| C19 | C13 | N5 | C14 | 94.7° | 114.2° |
| C19 | C13 | C20 | H8 | 174.6° | 179.7° |
| C13 | C19 | C23 | H13 | 177.6° | 179.8° |
| N3 | C2 | O1 | C4 | 179.0° | 180.0° |
| N3 | C2 | C4 | N5 | 109.0° | 46.2° |
| N3 | C2 | C4 | C6 | 14.7° | 73.8° |
| N3 | C2 | C4 | C7 | 135.7° | 166.2° |
| C2 | N3 | C29 | H14 | 25.0° | 39.8° |
| C13 | N5 | C4 | C2 | 27.0° | 138.2° |
| C13 | N5 | C4 | C14 | 175.5° | 180.0° |
| C13 | N5 | C4 | C6 | 98.1° | 18.2° |
| C13 | N5 | C4 | C7 | 138.6° | 101.8° |
| C13 | N5 | C14 | C15 | 16.5° | 161.0° |
| C13 | N5 | C14 | O16 | 171.6° | 19.0° |
| N5 | C13 | C20 | H8 | 2.7° | 0.1° |
| N5 | C13 | C19 | H12 | 1.0° | 0.1° |
| O1 | C2 | C4 | N5 | 69.9° | 133.8° |
| O1 | C2 | C4 | C6 | 166.5° | 106.2° |
| O1 | C2 | C4 | C7 | 45.4° | 13.8° |
| O1 | C2 | N3 | H1 | 178.3° | 177.5° |
| C2 | C4 | N5 | C6 | 125.1° | 120.0° |
| C2 | C4 | N5 | C7 | 111.6° | 120.0° |
| C2 | C4 | N5 | C14 | 157.5° | 41.8° |
| C2 | C4 | C6 | C7 | 116.1° | 120.0° |
| C2 | C4 | C7 | C8 | 74.4° | 56.3° |
| C2 | C4 | C7 | C9 | 107.7° | 123.5° |
| C4 | C2 | N3 | H1 | 0.6° | 2.6° |
| C2 | C4 | C6 | H2 | 180.0° | 73.9° |
| C2 | C4 | C6 | H3 | 60.0° | 166.0° |
| C2 | C4 | C6 | H4 | 60.0° | 46.0° |
| N5 | C4 | C6 | C7 | 121.6° | 120.0° |
| C4 | N5 | C14 | C15 | 168.1° | 19.0° |
| C4 | N5 | C14 | O16 | 3.8° | 160.9° |
| N5 | C4 | C7 | C8 | 40.6° | 176.3° |
| N5 | C4 | C7 | C9 | 137.3° | 3.5° |
| N5 | C4 | C6 | H2 | 57.7° | 166.1° |
| N5 | C4 | C6 | H3 | 62.3° | 46.0° |
| N5 | C4 | C6 | H4 | 177.7° | 74.0° |
| C14 | N5 | C4 | C6 | 77.3° | 161.8° |
| C14 | N5 | C4 | C7 | 46.0° | 78.2° |
| N5 | C14 | C15 | O16 | 172.1° | 179.9° |
| N5 | C14 | C15 | F17 | 168.6° | 170.1° |
| N5 | C14 | C15 | H6 | 43.4° | 50.2° |
| N5 | C14 | C15 | CL1 | 73.4° | 69.9° |
| C6 | C4 | C7 | C8 | 163.4° | 63.7° |
| C6 | C4 | C7 | C9 | 14.5° | 116.5° |
| C4 | C6 | H2 | H3 | 120.0° | 120.1° |
| C4 | C6 | H2 | H4 | 120.0° | 119.9° |
| C4 | C6 | H3 | H4 | 120.0° | 120.0° |
| C4 | C7 | C8 | C9 | 178.0° | 179.8° |
| C4 | C7 | C8 | N12 | 178.5° | 180.0° |
| C4 | C7 | C9 | N10 | 179.2° | 180.0° |
| C7 | C4 | C6 | H2 | 63.9° | 46.0° |
| C7 | C4 | C6 | H3 | 176.1° | 74.1° |
| C7 | C4 | C6 | H4 | 56.1° | 166.0° |
| C4 | C7 | C8 | H5 | 1.5° | 0.0° |
| C4 | C7 | C9 | H10 | 0.8° | 0.1° |
| C14 | C15 | F17 | H6 | 124.0° | 120.0° |
| C14 | C15 | F17 | CL1 | 116.9° | 120.1° |
| C14 | C15 | H6 | CL1 | 117.3° | 120.1° |
| F17 | C15 | C14 | O16 | 19.3° | 10.0° |
| F17 | C15 | H6 | CL1 | 120.6° | 119.9° |
| O16 | C14 | C15 | H6 | 144.5° | 129.9° |
| O16 | C14 | C15 | CL1 | 98.8° | 110.1° |
| C7 | C8 | N12 | H5 | 180.0° | 180.0° |
| C8 | C7 | C9 | N10 | 2.8° | 0.2° |
| C7 | C8 | N12 | C11 | 3.9° | 0.0° |
| C8 | C7 | C9 | H10 | 177.2° | 179.7° |
| C9 | C7 | C8 | N12 | 3.5° | 0.3° |
| C7 | C9 | N10 | H10 | 180.0° | 179.9° |
| C7 | C9 | N10 | C11 | 2.5° | 0.1° |
| C9 | C7 | C8 | H5 | 176.5° | 179.8° |
| C8 | N12 | C11 | N10 | 3.6° | 0.3° |
| C8 | N12 | C11 | H11 | 176.4° | 180.0° |
| C9 | N10 | C11 | N12 | 2.9° | 0.4° |
| C9 | N10 | C11 | H11 | 177.1° | 180.0° |
| N12 | C11 | N10 | H11 | 180.0° | 179.7° |
| C11 | N12 | C8 | H5 | 176.1° | 180.0° |
| C11 | N10 | C9 | H10 | 177.5° | 180.0° |
| H1 | N3 | C29 | H14 | 155.0° | 139.9° |
| H2 | C6 | H3 | H4 | 119.9° | 119.9° |
| H8 | C20 | C21 | H9 | 5.0° | 0.1° |
| H12 | C19 | C23 | H13 | 2.4° | 0.1° |
| H14 | C29 | C30 | H15 | 165.4° | 56.9° |
| H14 | C29 | C30 | H16 | 46.2° | 177.0° |
| H14 | C29 | C31 | H17 | 53.1° | 177.1° |
| H14 | C29 | C31 | H18 | 174.0° | 57.0° |
| H15 | C30 | C34 | H21 | 49.7° | 57.4° |
| H15 | C30 | C34 | H22 | 170.1° | 62.6° |
| H16 | C30 | C34 | H21 | 69.6° | 177.6° |
| H16 | C30 | C34 | H22 | 50.9° | 57.6° |
| H17 | C31 | C32 | H19 | 66.9° | 57.7° |
| H17 | C31 | C32 | H20 | 55.2° | 177.7° |
| H18 | C31 | C32 | H19 | 172.2° | 62.5° |
| H18 | C31 | C32 | H20 | 65.7° | 57.5° |
