QB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C6 | sing | 1.74Å | 1.71Å | |
| CL1 | C7 | sing | 1.74Å | 1.72Å | |
| C6 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| O | C | sing | 1.43Å | 1.40Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.57Å | |
| C4 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.77Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C1 | C13 | sing | 1.53Å | 1.54Å | |
| S | C2 | sing | 1.81Å | 1.88Å | |
| C2 | C9 | sing | 1.53Å | 1.55Å | |
| C13 | O5 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.58Å | |
| C9 | C12 | sing | 1.53Å | 1.59Å | |
| C9 | O2 | sing | 1.43Å | 1.41Å | |
| C12 | N | sing | 1.46Å | 1.48Å | |
| O2 | C10 | sing | 1.43Å | 1.44Å | |
| N | C14 | sing | 1.35Å | 1.39Å | Aromatic |
| N | N2 | sing | 1.29Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.46Å | |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| C11 | O3 | sing | 1.34Å | 1.33Å | |
| C11 | O4 | doub | 1.21Å | 1.22Å | |
| N1 | C15 | sing | 1.35Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.40Å | |
| C21 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| F2 | C20 | sing | 1.35Å | 1.43Å | |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | F1 | sing | 1.35Å | 1.30Å | |
| C18 | F | sing | 1.35Å | 1.33Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C6 | C7 | 114.2° | 119.9° |
| CL | C6 | C5 | 121.9° | 119.9° |
| CL1 | C7 | C6 | 116.5° | 120.0° |
| CL1 | C7 | C8 | 126.1° | 120.0° |
| C7 | C6 | C5 | 123.2° | 120.2° |
| C6 | C7 | C8 | 117.4° | 120.0° |
| C6 | C5 | C4 | 118.5° | 120.0° |
| C6 | C5 | H9 | 120.7° | 120.0° |
| C7 | C8 | C3 | 121.3° | 119.9° |
| C7 | C8 | H10 | 119.3° | 120.0° |
| O | C | C1 | 109.2° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| C | O | H5 | 109.5° | 114.0° |
| C5 | C4 | C3 | 117.7° | 120.0° |
| C4 | C5 | H9 | 120.8° | 120.0° |
| C5 | C4 | H8 | 121.2° | 120.0° |
| C8 | C3 | C4 | 121.6° | 119.9° |
| C8 | C3 | S | 116.5° | 120.0° |
| C3 | C8 | H10 | 119.3° | 120.1° |
| C | C1 | O1 | 106.7° | 109.5° |
| C | C1 | C13 | 110.3° | 109.5° |
| C | C1 | H | 108.6° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.4° |
| C4 | C3 | S | 121.7° | 120.1° |
| C3 | C4 | H8 | 121.2° | 120.1° |
| C3 | S | C2 | 102.4° | 103.0° |
| C1 | O1 | C2 | 116.0° | 114.1° |
| O1 | C1 | C13 | 111.9° | 109.4° |
| O1 | C1 | H | 110.3° | 109.4° |
| O1 | C2 | S | 110.9° | 109.5° |
| O1 | C2 | C9 | 109.1° | 109.5° |
| O1 | C2 | H1 | 110.9° | 109.5° |
| C1 | C13 | O5 | 104.8° | 109.5° |
| C1 | C13 | C12 | 105.6° | 109.1° |
| C1 | C13 | H4 | 111.0° | 109.6° |
| C13 | C1 | H | 108.9° | 109.4° |
| S | C2 | C9 | 111.0° | 109.5° |
| S | C2 | H1 | 105.7° | 109.4° |
| C2 | C9 | C12 | 110.8° | 109.2° |
| C2 | C9 | O2 | 109.0° | 109.5° |
| C2 | C9 | H2 | 109.3° | 109.6° |
| C9 | C2 | H1 | 109.1° | 109.5° |
| O5 | C13 | C12 | 111.8° | 109.5° |
| O5 | C13 | H4 | 112.8° | 109.5° |
| C13 | O5 | H14 | 109.5° | 114.0° |
| C13 | C12 | C9 | 106.9° | 109.1° |
| C13 | C12 | N | 110.4° | 109.6° |
| C12 | C13 | H4 | 110.5° | 109.6° |
| C13 | C12 | H3 | 109.2° | 109.5° |
| C12 | C9 | O2 | 107.5° | 109.5° |
| C9 | C12 | N | 110.5° | 109.5° |
| C9 | C12 | H3 | 109.1° | 109.6° |
| C12 | C9 | H2 | 108.8° | 109.5° |
| C9 | O2 | C10 | 112.7° | 114.0° |
| O2 | C9 | H2 | 111.3° | 109.5° |
| C12 | N | C14 | 128.2° | 125.8° |
| C12 | N | N2 | 123.1° | 125.7° |
| N | C12 | H3 | 110.6° | 109.5° |
| O2 | C10 | C11 | 102.3° | 109.5° |
| O2 | C10 | H11 | 111.2° | 109.5° |
| O2 | C10 | H12 | 111.2° | 109.4° |
| C14 | N | N2 | 108.6° | 108.5° |
| N | C14 | C15 | 104.7° | 106.1° |
| N | C14 | H15 | 127.7° | 126.9° |
| N | N2 | N1 | 107.6° | 110.5° |
| C10 | C11 | O3 | 118.4° | 120.0° |
| C10 | C11 | O4 | 123.8° | 120.0° |
| C11 | C10 | H11 | 111.2° | 109.5° |
| C11 | C10 | H12 | 111.3° | 109.5° |
| C14 | C15 | N1 | 108.4° | 106.2° |
| C14 | C15 | C16 | 130.0° | 126.9° |
| C15 | C14 | H15 | 127.7° | 127.0° |
| N2 | N1 | C15 | 110.7° | 108.8° |
| O3 | C11 | O4 | 117.8° | 120.0° |
| C11 | O3 | H13 | 109.5° | 117.0° |
| N1 | C15 | C16 | 121.3° | 126.9° |
| C15 | C16 | C21 | 118.6° | 120.1° |
| C15 | C16 | C17 | 118.3° | 120.0° |
| C16 | C21 | C20 | 119.4° | 119.9° |
| C21 | C16 | C17 | 123.0° | 119.9° |
| C16 | C21 | H17 | 120.3° | 120.0° |
| C21 | C20 | F2 | 123.5° | 119.9° |
| C21 | C20 | C19 | 116.5° | 120.1° |
| C20 | C21 | H17 | 120.3° | 120.0° |
| C16 | C17 | C18 | 117.8° | 119.9° |
| C16 | C17 | H16 | 121.1° | 120.1° |
| F2 | C20 | C19 | 119.9° | 120.0° |
| C20 | C19 | C18 | 121.6° | 120.2° |
| C20 | C19 | F1 | 119.6° | 119.9° |
| C17 | C18 | C19 | 121.7° | 120.1° |
| C17 | C18 | F | 121.8° | 119.9° |
| C18 | C17 | H16 | 121.1° | 120.0° |
| C18 | C19 | F1 | 118.8° | 119.9° |
| C19 | C18 | F | 116.5° | 120.0° |
| H7 | C | H6 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C6 | C7 | CL1 | 16.8° | 0.0° |
| CL | C6 | C7 | C5 | 170.2° | 180.0° |
| CL | C6 | C7 | C8 | 164.2° | 180.0° |
| CL | C6 | C5 | C4 | 164.2° | 179.7° |
| CL | C6 | C5 | H9 | 15.8° | 0.1° |
| CL1 | C7 | C6 | C8 | 179.0° | 180.0° |
| CL1 | C7 | C6 | C5 | 173.0° | 180.0° |
| CL1 | C7 | C8 | C3 | 176.8° | 180.0° |
| CL1 | C7 | C8 | H10 | 3.2° | 0.0° |
| C7 | C6 | C5 | C4 | 5.3° | 0.3° |
| C6 | C7 | C8 | C3 | 2.1° | 0.0° |
| C6 | C7 | C8 | H10 | 177.9° | 180.0° |
| C7 | C6 | C5 | H9 | 174.7° | 179.9° |
| C5 | C6 | C7 | C8 | 6.0° | 0.0° |
| C6 | C5 | C4 | H9 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.7° | 0.5° |
| C6 | C5 | C4 | H8 | 179.3° | 180.0° |
| C7 | C8 | C3 | H10 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 2.4° | 0.2° |
| C7 | C8 | C3 | S | 172.0° | 180.0° |
| O | C | C1 | H7 | 120.0° | 120.1° |
| O | C | C1 | H6 | 120.0° | 120.0° |
| O | C | C1 | O1 | 73.7° | 67.0° |
| O | C | C1 | C13 | 164.5° | 173.1° |
| O | C | C1 | H | 45.2° | 53.1° |
| O | C | H7 | H6 | 120.1° | 120.0° |
| C5 | C4 | C3 | C8 | 3.1° | 0.5° |
| C5 | C4 | C3 | H8 | 180.0° | 179.5° |
| C5 | C4 | C3 | S | 171.0° | 179.7° |
| C8 | C3 | C4 | S | 174.1° | 179.8° |
| C8 | C3 | S | C2 | 87.6° | 180.0° |
| C8 | C3 | C4 | H8 | 176.9° | 180.0° |
| C | C1 | O1 | C13 | 120.8° | 120.0° |
| C | C1 | O1 | H | 117.8° | 120.1° |
| C | C1 | O1 | C2 | 178.1° | 58.8° |
| C | C1 | C13 | H | 119.2° | 120.1° |
| C | C1 | C13 | O5 | 60.8° | 57.5° |
| C | C1 | C13 | C12 | 179.0° | 62.3° |
| C | C1 | C13 | H4 | 61.3° | 177.7° |
| C1 | C | H7 | H6 | 120.1° | 119.9° |
| C1 | C | O | H5 | 180.0° | 175.0° |
| C4 | C3 | S | C2 | 86.8° | 0.2° |
| C4 | C3 | C8 | H10 | 177.7° | 179.8° |
| C3 | C4 | C5 | H9 | 179.3° | 179.7° |
| C3 | S | C2 | O1 | 60.4° | 70.0° |
| C3 | S | C2 | C9 | 178.1° | 170.0° |
| C3 | S | C2 | H1 | 59.9° | 50.0° |
| S | C3 | C8 | H10 | 7.9° | 0.0° |
| S | C3 | C4 | H8 | 9.0° | 0.2° |
| O1 | C1 | C13 | H | 122.2° | 119.9° |
| C1 | O1 | C2 | S | 66.6° | 178.8° |
| C1 | O1 | C2 | C9 | 56.0° | 61.2° |
| O1 | C1 | C13 | O5 | 57.8° | 177.5° |
| O1 | C1 | C13 | C12 | 60.4° | 57.7° |
| O1 | C1 | C13 | H4 | 179.9° | 62.3° |
| O1 | C1 | C | H7 | 46.3° | 173.0° |
| O1 | C1 | C | H6 | 166.4° | 53.0° |
| C1 | O1 | C2 | H1 | 176.3° | 58.8° |
| C2 | O1 | C1 | C13 | 61.1° | 61.2° |
| O1 | C2 | S | C9 | 121.5° | 120.0° |
| O1 | C2 | S | H1 | 120.3° | 120.0° |
| O1 | C2 | C9 | H1 | 121.4° | 120.1° |
| O1 | C2 | C9 | C12 | 55.0° | 57.6° |
| O1 | C2 | C9 | O2 | 173.2° | 62.3° |
| C2 | O1 | C1 | H | 60.3° | 178.9° |
| O1 | C2 | C9 | H2 | 64.9° | 177.6° |
| C1 | C13 | O5 | C12 | 113.9° | 119.6° |
| C1 | C13 | O5 | H4 | 120.9° | 120.2° |
| C1 | C13 | C12 | H4 | 120.1° | 120.0° |
| C1 | C13 | C12 | C9 | 59.2° | 57.0° |
| C1 | C13 | C12 | N | 179.5° | 62.8° |
| C1 | C13 | C12 | H3 | 58.7° | 177.0° |
| C1 | C13 | O5 | H14 | 180.0° | 60.4° |
| C13 | C1 | C | H7 | 75.5° | 53.0° |
| C13 | C1 | C | H6 | 44.6° | 66.9° |
| S | C2 | C9 | H1 | 116.0° | 120.0° |
| S | C2 | C9 | C12 | 67.5° | 177.6° |
| S | C2 | C9 | O2 | 50.6° | 57.7° |
| S | C2 | C9 | H2 | 172.5° | 62.4° |
| C2 | C9 | C12 | C13 | 59.0° | 57.0° |
| C2 | C9 | C12 | O2 | 119.0° | 119.9° |
| C2 | C9 | C12 | H2 | 120.3° | 120.0° |
| C2 | C9 | O2 | H2 | 120.7° | 120.2° |
| C2 | C9 | C12 | N | 179.2° | 62.9° |
| C2 | C9 | O2 | C10 | 126.6° | 90.3° |
| C2 | C9 | C12 | H3 | 59.0° | 176.9° |
| O5 | C13 | C12 | H4 | 126.5° | 120.2° |
| O5 | C13 | C12 | C9 | 54.2° | 176.9° |
| O5 | C13 | C12 | N | 66.1° | 57.0° |
| O5 | C13 | C12 | H3 | 172.1° | 63.2° |
| O5 | C13 | C1 | H | 180.0° | 62.6° |
| C13 | C12 | C9 | N | 120.2° | 119.9° |
| C13 | C12 | C9 | H3 | 118.0° | 119.9° |
| C13 | C12 | C9 | O2 | 178.0° | 62.9° |
| C13 | C12 | N | H3 | 121.0° | 120.1° |
| C13 | C12 | N | C14 | 75.5° | 152.9° |
| C13 | C12 | N | N2 | 98.8° | 27.3° |
| C12 | C13 | O5 | H14 | 66.1° | 180.0° |
| C12 | C13 | C1 | H | 61.8° | 177.6° |
| C13 | C12 | C9 | H2 | 61.3° | 177.0° |
| C12 | C9 | O2 | H2 | 119.1° | 120.1° |
| C9 | C12 | N | H3 | 120.9° | 120.3° |
| C12 | C9 | O2 | C10 | 113.2° | 150.0° |
| C9 | C12 | N | C14 | 42.5° | 33.3° |
| C9 | C12 | N | N2 | 143.1° | 146.9° |
| C9 | C12 | C13 | H4 | 179.3° | 63.0° |
| C12 | C9 | C2 | H1 | 176.4° | 62.5° |
| O2 | C9 | C12 | N | 61.7° | 177.2° |
| C9 | O2 | C10 | C11 | 136.7° | 180.0° |
| O2 | C9 | C12 | H3 | 60.0° | 57.0° |
| C9 | O2 | C10 | H11 | 17.8° | 60.0° |
| C9 | O2 | C10 | H12 | 104.5° | 60.0° |
| O2 | C9 | C2 | H1 | 65.5° | 177.7° |
| C12 | N | C14 | N2 | 175.0° | 179.8° |
| C12 | N | C14 | C15 | 174.6° | 180.0° |
| C12 | N | N2 | N1 | 175.5° | 179.9° |
| N | C12 | C13 | H4 | 60.4° | 177.2° |
| C12 | N | C14 | H15 | 5.4° | 0.0° |
| N | C12 | C9 | H2 | 58.9° | 57.1° |
| O2 | C10 | C11 | H11 | 118.8° | 120.0° |
| O2 | C10 | C11 | H12 | 118.8° | 120.0° |
| O2 | C10 | C11 | O3 | 41.0° | 179.9° |
| O2 | C10 | C11 | O4 | 138.5° | 0.0° |
| C10 | O2 | C9 | H2 | 5.8° | 29.9° |
| O2 | C10 | H11 | H12 | 123.3° | 120.0° |
| N | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | N | N2 | N1 | 0.2° | 0.0° |
| N | C14 | C15 | N1 | 0.8° | 0.2° |
| N | C14 | C15 | C16 | 173.3° | 180.0° |
| C14 | N | C12 | H3 | 163.4° | 86.9° |
| N2 | N | C14 | C15 | 0.4° | 0.1° |
| N | N2 | N1 | C15 | 0.7° | 0.1° |
| N2 | N | C12 | H3 | 22.2° | 92.9° |
| N2 | N | C14 | H15 | 179.6° | 179.8° |
| C10 | C11 | O3 | O4 | 179.5° | 180.0° |
| C11 | C10 | H11 | H12 | 123.4° | 120.0° |
| C10 | C11 | O3 | H13 | 179.5° | 180.0° |
| C14 | C15 | N1 | N2 | 1.0° | 0.2° |
| C14 | C15 | N1 | C16 | 174.8° | 179.8° |
| C14 | C15 | C16 | C21 | 30.4° | 5.1° |
| C14 | C15 | C16 | C17 | 152.3° | 174.9° |
| N2 | N1 | C15 | C16 | 173.7° | 180.0° |
| O3 | C11 | C10 | H11 | 159.8° | 60.0° |
| O3 | C11 | C10 | H12 | 77.8° | 60.0° |
| O4 | C11 | C10 | H11 | 19.6° | 120.0° |
| O4 | C11 | C10 | H12 | 102.7° | 120.0° |
| O4 | C11 | O3 | H13 | 0.0° | 0.0° |
| N1 | C15 | C16 | C21 | 143.1° | 174.7° |
| N1 | C15 | C16 | C17 | 34.1° | 5.3° |
| N1 | C15 | C14 | H15 | 179.2° | 179.8° |
| C15 | C16 | C21 | C17 | 177.1° | 180.0° |
| C15 | C16 | C21 | C20 | 176.4° | 179.8° |
| C15 | C16 | C17 | C18 | 177.7° | 180.0° |
| C15 | C16 | C17 | H16 | 2.3° | 0.0° |
| C15 | C16 | C21 | H17 | 3.7° | 0.0° |
| C16 | C15 | C14 | H15 | 6.6° | 0.0° |
| C16 | C21 | C20 | H17 | 180.0° | 179.7° |
| C16 | C21 | C20 | F2 | 175.1° | 179.7° |
| C16 | C21 | C20 | C19 | 1.5° | 0.2° |
| C21 | C16 | C17 | C18 | 0.5° | 0.0° |
| C21 | C16 | C17 | H16 | 179.5° | 180.0° |
| C20 | C21 | C16 | C17 | 0.8° | 0.3° |
| C21 | C20 | F2 | C19 | 176.5° | 179.9° |
| C21 | C20 | C19 | C18 | 0.9° | 0.0° |
| C21 | C20 | C19 | F1 | 179.1° | 180.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.2° |
| C16 | C17 | C18 | F | 176.2° | 180.0° |
| C17 | C16 | C21 | H17 | 179.2° | 180.0° |
| F2 | C20 | C19 | C18 | 175.8° | 179.9° |
| F2 | C20 | C19 | F1 | 2.4° | 0.0° |
| F2 | C20 | C21 | H17 | 4.9° | 0.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.2° |
| C20 | C19 | C18 | F1 | 178.2° | 180.0° |
| C20 | C19 | C18 | F | 177.1° | 180.0° |
| C19 | C20 | C21 | H17 | 178.5° | 180.0° |
| C17 | C18 | C19 | F | 177.4° | 179.8° |
| C17 | C18 | C19 | F1 | 177.9° | 179.7° |
| C19 | C18 | C17 | H16 | 178.9° | 179.8° |
| F1 | C19 | C18 | F | 4.7° | 0.0° |
| F | C18 | C17 | H16 | 3.8° | 0.0° |
| H4 | C13 | C12 | H3 | 61.4° | 57.0° |
| H4 | C13 | O5 | H14 | 59.1° | 59.8° |
| H4 | C13 | C1 | H | 57.9° | 57.6° |
| H3 | C12 | C9 | H2 | 179.3° | 63.1° |
| H | C1 | C | H7 | 165.2° | 67.0° |
| H | C1 | C | H6 | 74.8° | 173.1° |
| H7 | C | O | H5 | 60.1° | 54.9° |
| H6 | C | O | H5 | 60.0° | 65.0° |
| H2 | C9 | C2 | H1 | 56.5° | 57.5° |
| H9 | C5 | C4 | H8 | 0.7° | 0.2° |
