PJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | C14 | sing | 1.40Å | 1.43Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| F17 | C14 | sing | 1.40Å | 1.31Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| O13 | C12 | sing | 1.36Å | 1.42Å | |
| C14 | F15 | sing | 1.40Å | 1.39Å | |
| C12 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | O07 | sing | 1.36Å | 1.39Å | |
| O07 | C06 | sing | 1.35Å | 1.42Å | |
| N05 | C06 | doub | 1.32Å | 1.31Å | Aromatic |
| N05 | C04 | sing | 1.33Å | 1.37Å | Aromatic |
| C06 | N19 | sing | 1.35Å | 1.30Å | Aromatic |
| C29 | N28 | sing | 1.47Å | 1.49Å | |
| C04 | N28 | sing | 1.39Å | 1.35Å | |
| C04 | C03 | doub | 1.39Å | 1.33Å | Aromatic |
| N19 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| N28 | C30 | sing | 1.35Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.41Å | 1.44Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C21 | C27 | doub | 1.38Å | 1.35Å | Aromatic |
| C30 | O36 | doub | 1.22Å | 1.18Å | |
| C30 | N31 | sing | 1.34Å | 1.30Å | |
| C24 | CL1 | sing | 1.74Å | 1.81Å | |
| C24 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | N31 | sing | 1.35Å | 1.33Å | |
| C02 | O01 | doub | 1.22Å | 1.40Å | |
| N31 | C32 | sing | 1.47Å | 1.48Å | |
| C27 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.53Å | 1.57Å | |
| C33 | C34 | sing | 1.53Å | 1.57Å | |
| C34 | O35 | sing | 1.43Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| O35 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C14 | F17 | 108.1° | 109.4° |
| F16 | C14 | O13 | 110.6° | 109.5° |
| F16 | C14 | F15 | 109.7° | 109.5° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | C09 | 120.3° | 120.1° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H2 | 120.0° | 119.9° |
| C11 | C12 | O13 | 119.6° | 120.0° |
| C11 | C12 | C18 | 119.6° | 119.9° |
| C12 | C11 | H2 | 119.9° | 120.0° |
| C10 | C09 | C08 | 120.6° | 120.1° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| C10 | C09 | H3 | 119.7° | 119.9° |
| F17 | C14 | O13 | 110.0° | 109.5° |
| F17 | C14 | F15 | 108.8° | 109.4° |
| C14 | O13 | C12 | 115.9° | 117.0° |
| O13 | C14 | F15 | 109.7° | 109.5° |
| O13 | C12 | C18 | 120.8° | 120.0° |
| C12 | C18 | C08 | 120.8° | 119.9° |
| C12 | C18 | H4 | 119.6° | 120.0° |
| C09 | C08 | C18 | 118.7° | 119.9° |
| C09 | C08 | O07 | 117.5° | 120.1° |
| C08 | C09 | H3 | 119.7° | 119.9° |
| C18 | C08 | O07 | 123.8° | 120.0° |
| C08 | C18 | H4 | 119.6° | 120.1° |
| C08 | O07 | C06 | 116.0° | 118.0° |
| O07 | C06 | N05 | 126.4° | 125.2° |
| O07 | C06 | N19 | 123.9° | 125.2° |
| C06 | N05 | C04 | 108.3° | 109.9° |
| N05 | C06 | N19 | 109.7° | 109.6° |
| N05 | C04 | N28 | 132.3° | 133.8° |
| N05 | C04 | C03 | 106.9° | 107.4° |
| C06 | N19 | C03 | 108.0° | 106.9° |
| C06 | N19 | C20 | 125.4° | 126.6° |
| C29 | N28 | C04 | 119.9° | 119.9° |
| C29 | N28 | C30 | 120.0° | 120.0° |
| N28 | C29 | H11 | 109.5° | 109.4° |
| N28 | C29 | H12 | 109.5° | 109.5° |
| N28 | C29 | H13 | 109.5° | 109.5° |
| N28 | C04 | C03 | 120.7° | 118.8° |
| C04 | N28 | C30 | 120.2° | 120.1° |
| C04 | C03 | N19 | 107.0° | 106.3° |
| C04 | C03 | C02 | 117.7° | 119.2° |
| C03 | N19 | C20 | 126.6° | 126.5° |
| N19 | C03 | C02 | 135.2° | 134.5° |
| N19 | C20 | C21 | 107.7° | 109.5° |
| N19 | C20 | H5 | 109.9° | 109.4° |
| N19 | C20 | H6 | 109.9° | 109.5° |
| N28 | C30 | O36 | 119.4° | 119.2° |
| N28 | C30 | N31 | 121.0° | 121.6° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | H7 | 120.1° | 120.0° |
| C22 | C23 | H8 | 119.9° | 120.0° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C22 | C21 | C27 | 120.1° | 120.0° |
| C21 | C22 | H7 | 120.1° | 120.0° |
| C23 | C24 | CL1 | 119.9° | 120.0° |
| C23 | C24 | C26 | 120.1° | 120.0° |
| C24 | C23 | H8 | 120.0° | 120.0° |
| C03 | C02 | N31 | 118.9° | 119.3° |
| C03 | C02 | O01 | 120.6° | 120.4° |
| C20 | C21 | C27 | 120.2° | 120.0° |
| C21 | C20 | H5 | 109.9° | 109.5° |
| C21 | C20 | H6 | 109.9° | 109.5° |
| C21 | C27 | C26 | 120.2° | 120.0° |
| C21 | C27 | H10 | 119.9° | 119.9° |
| O36 | C30 | N31 | 119.6° | 119.2° |
| C30 | N31 | C02 | 121.5° | 121.0° |
| C30 | N31 | C32 | 117.9° | 119.5° |
| CL1 | C24 | C26 | 120.0° | 120.0° |
| C24 | C26 | C27 | 119.7° | 120.0° |
| C24 | C26 | H9 | 120.1° | 120.0° |
| N31 | C02 | O01 | 120.5° | 120.4° |
| C02 | N31 | C32 | 120.6° | 119.5° |
| N31 | C32 | C33 | 113.1° | 109.5° |
| N31 | C32 | H14 | 108.5° | 109.5° |
| N31 | C32 | H15 | 108.6° | 109.5° |
| C27 | C26 | H9 | 120.1° | 120.0° |
| C26 | C27 | H10 | 119.9° | 120.0° |
| C32 | C33 | C34 | 110.8° | 109.4° |
| C33 | C32 | H14 | 108.6° | 109.5° |
| C33 | C32 | H15 | 108.5° | 109.5° |
| C32 | C33 | H16 | 109.1° | 109.5° |
| C32 | C33 | H17 | 109.1° | 109.4° |
| C33 | C34 | O35 | 108.8° | 109.4° |
| C34 | C33 | H16 | 109.1° | 109.5° |
| C34 | C33 | H17 | 109.1° | 109.5° |
| C33 | C34 | H18 | 109.7° | 109.5° |
| C33 | C34 | H19 | 109.6° | 109.5° |
| O35 | C34 | H18 | 109.6° | 109.5° |
| O35 | C34 | H19 | 109.7° | 109.4° |
| C34 | O35 | H20 | 109.5° | 114.0° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H11 | C29 | H12 | 109.5° | 109.5° |
| H11 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H14 | C32 | H15 | 109.5° | 109.4° |
| H16 | C33 | H17 | 109.5° | 109.5° |
| H18 | C34 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C14 | F17 | O13 | 120.8° | 120.0° |
| F16 | C14 | F17 | F15 | 119.1° | 120.0° |
| F16 | C14 | O13 | F15 | 121.1° | 120.1° |
| F16 | C14 | O13 | C12 | 63.5° | 60.0° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.6° |
| C10 | C11 | C12 | O13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C18 | 0.3° | 0.1° |
| C11 | C10 | C09 | C08 | 0.0° | 0.3° |
| C11 | C10 | C09 | H3 | 179.9° | 179.7° |
| C12 | C11 | C10 | C09 | 0.3° | 0.1° |
| C11 | C12 | O13 | C14 | 80.4° | 0.0° |
| C11 | C12 | O13 | C18 | 179.8° | 180.0° |
| C11 | C12 | C18 | C08 | 0.2° | 0.3° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| C11 | C12 | C18 | H4 | 179.8° | 180.0° |
| C10 | C09 | C08 | H3 | 180.0° | 179.9° |
| C10 | C09 | C08 | C18 | 0.4° | 0.5° |
| C10 | C09 | C08 | O07 | 179.9° | 180.0° |
| C09 | C10 | C11 | H2 | 179.7° | 180.0° |
| F17 | C14 | O13 | F15 | 119.6° | 120.0° |
| F17 | C14 | O13 | C12 | 177.1° | 180.0° |
| C14 | O13 | C12 | C18 | 99.9° | 180.0° |
| C12 | O13 | C14 | F15 | 57.6° | 60.0° |
| O13 | C12 | C18 | C08 | 179.6° | 179.7° |
| O13 | C12 | C11 | H2 | 0.0° | 0.0° |
| O13 | C12 | C18 | H4 | 0.4° | 0.0° |
| C12 | C18 | C08 | C09 | 0.5° | 0.5° |
| C12 | C18 | C08 | H4 | 180.0° | 179.7° |
| C12 | C18 | C08 | O07 | 179.9° | 180.0° |
| C18 | C12 | C11 | H2 | 179.8° | 180.0° |
| C09 | C08 | C18 | O07 | 179.4° | 179.5° |
| C09 | C08 | O07 | C06 | 164.9° | 76.6° |
| C08 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | C08 | C18 | H4 | 179.5° | 179.8° |
| C18 | C08 | O07 | C06 | 15.7° | 103.9° |
| C18 | C08 | C09 | H3 | 179.5° | 179.5° |
| C08 | O07 | C06 | N05 | 46.0° | 4.8° |
| C08 | O07 | C06 | N19 | 135.7° | 175.1° |
| O07 | C08 | C09 | H3 | 0.1° | 0.0° |
| O07 | C08 | C18 | H4 | 0.1° | 0.3° |
| O07 | C06 | N05 | N19 | 178.5° | 179.9° |
| O07 | C06 | N05 | C04 | 179.4° | 179.9° |
| O07 | C06 | N19 | C03 | 179.1° | 179.9° |
| O07 | C06 | N19 | C20 | 0.5° | 0.1° |
| C06 | N05 | C04 | N28 | 179.3° | 180.0° |
| C06 | N05 | C04 | C03 | 0.9° | 0.0° |
| N05 | C06 | N19 | C03 | 0.6° | 0.0° |
| N05 | C06 | N19 | C20 | 179.1° | 179.9° |
| C04 | N05 | C06 | N19 | 0.9° | 0.0° |
| N05 | C04 | N28 | C29 | 0.2° | 0.0° |
| N05 | C04 | N28 | C03 | 179.9° | 180.0° |
| N05 | C04 | C03 | N19 | 0.5° | 0.0° |
| N05 | C04 | N28 | C30 | 180.0° | 180.0° |
| N05 | C04 | C03 | C02 | 180.0° | 180.0° |
| C06 | N19 | C03 | C04 | 0.0° | 0.0° |
| C06 | N19 | C03 | C20 | 179.6° | 179.9° |
| C06 | N19 | C03 | C02 | 179.3° | 180.0° |
| C06 | N19 | C20 | C21 | 90.2° | 89.9° |
| C06 | N19 | C20 | H5 | 29.5° | 30.0° |
| C06 | N19 | C20 | H6 | 150.1° | 150.0° |
| C29 | N28 | C04 | C30 | 179.8° | 180.0° |
| C29 | N28 | C04 | C03 | 180.0° | 180.0° |
| C29 | N28 | C30 | O36 | 0.0° | 0.0° |
| C29 | N28 | C30 | N31 | 180.0° | 180.0° |
| N28 | C29 | H11 | H12 | 120.0° | 120.0° |
| N28 | C29 | H11 | H13 | 120.0° | 120.0° |
| N28 | C29 | H12 | H13 | 120.0° | 120.0° |
| N28 | C04 | C03 | N19 | 179.6° | 180.0° |
| N28 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | N28 | C30 | O36 | 179.9° | 180.0° |
| C04 | N28 | C30 | N31 | 0.2° | 0.0° |
| C04 | N28 | C29 | H11 | 180.0° | 90.0° |
| C04 | N28 | C29 | H12 | 60.0° | 150.0° |
| C04 | N28 | C29 | H13 | 60.0° | 29.9° |
| C04 | C03 | N19 | C02 | 179.3° | 180.0° |
| C04 | C03 | N19 | C20 | 179.6° | 179.9° |
| C03 | C04 | N28 | C30 | 0.1° | 0.0° |
| C04 | C03 | C02 | N31 | 0.2° | 0.0° |
| C04 | C03 | C02 | O01 | 179.8° | 179.8° |
| C03 | N19 | C20 | C21 | 89.4° | 90.0° |
| N19 | C03 | C02 | N31 | 179.5° | 180.0° |
| N19 | C03 | C02 | O01 | 0.5° | 0.3° |
| C03 | N19 | C20 | H5 | 150.9° | 150.0° |
| C03 | N19 | C20 | H6 | 30.3° | 30.1° |
| N19 | C20 | C21 | C22 | 81.6° | 89.7° |
| C20 | N19 | C03 | C02 | 1.1° | 0.0° |
| N19 | C20 | C21 | H5 | 119.7° | 120.0° |
| N19 | C20 | C21 | H6 | 119.7° | 120.0° |
| N19 | C20 | C21 | C27 | 97.6° | 90.0° |
| N19 | C20 | H5 | H6 | 120.9° | 120.0° |
| N28 | C30 | O36 | N31 | 180.0° | 180.0° |
| N28 | C30 | N31 | C02 | 0.2° | 0.0° |
| N28 | C30 | N31 | C32 | 179.5° | 179.7° |
| C30 | N28 | C29 | H11 | 0.2° | 90.0° |
| C30 | N28 | C29 | H12 | 119.8° | 30.0° |
| C30 | N28 | C29 | H13 | 120.2° | 150.0° |
| C23 | C22 | C21 | H7 | 180.0° | 179.9° |
| C22 | C23 | C24 | H8 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 179.7° | 180.0° |
| C23 | C22 | C21 | C27 | 0.5° | 0.3° |
| C22 | C23 | C24 | CL1 | 180.0° | 180.0° |
| C22 | C23 | C24 | C26 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | C27 | 179.2° | 179.7° |
| C22 | C21 | C27 | C26 | 0.5° | 0.6° |
| C22 | C21 | C20 | H5 | 38.1° | 30.3° |
| C22 | C21 | C20 | H6 | 158.7° | 150.3° |
| C21 | C22 | C23 | H8 | 179.8° | 180.0° |
| C22 | C21 | C27 | H10 | 179.4° | 179.7° |
| C23 | C24 | CL1 | C26 | 179.9° | 180.0° |
| C23 | C24 | C26 | C27 | 0.1° | 0.3° |
| C24 | C23 | C22 | H7 | 179.7° | 180.0° |
| C23 | C24 | C26 | H9 | 179.8° | 180.0° |
| C03 | C02 | N31 | C30 | 0.2° | 0.0° |
| C03 | C02 | N31 | O01 | 180.0° | 179.8° |
| C03 | C02 | N31 | C32 | 179.5° | 179.7° |
| C20 | C21 | C27 | C26 | 179.7° | 179.7° |
| C21 | C20 | H5 | H6 | 120.8° | 120.1° |
| C20 | C21 | C22 | H7 | 0.3° | 0.0° |
| C20 | C21 | C27 | H10 | 0.3° | 0.0° |
| C21 | C27 | C26 | C24 | 0.4° | 0.6° |
| C21 | C27 | C26 | H10 | 180.0° | 179.7° |
| C27 | C21 | C20 | H5 | 142.7° | 150.0° |
| C27 | C21 | C20 | H6 | 22.2° | 30.0° |
| C27 | C21 | C22 | H7 | 179.5° | 179.7° |
| C21 | C27 | C26 | H9 | 179.6° | 179.7° |
| O36 | C30 | N31 | C02 | 179.8° | 180.0° |
| O36 | C30 | N31 | C32 | 0.5° | 0.3° |
| C30 | N31 | C02 | C32 | 179.3° | 179.7° |
| C30 | N31 | C02 | O01 | 179.7° | 179.7° |
| C30 | N31 | C32 | C33 | 112.0° | 90.3° |
| C30 | N31 | C32 | H14 | 127.4° | 149.7° |
| C30 | N31 | C32 | H15 | 8.5° | 29.7° |
| CL1 | C24 | C26 | C27 | 180.0° | 179.8° |
| CL1 | C24 | C23 | H8 | 0.1° | 0.0° |
| CL1 | C24 | C26 | H9 | 0.0° | 0.0° |
| C24 | C26 | C27 | H9 | 180.0° | 179.8° |
| C26 | C24 | C23 | H8 | 179.9° | 180.0° |
| C24 | C26 | C27 | H10 | 179.6° | 179.7° |
| C02 | N31 | C32 | C33 | 68.6° | 90.0° |
| C02 | N31 | C32 | H14 | 51.9° | 30.0° |
| C02 | N31 | C32 | H15 | 170.9° | 150.0° |
| O01 | C02 | N31 | C32 | 0.4° | 0.0° |
| N31 | C32 | C33 | H14 | 120.5° | 120.0° |
| N31 | C32 | C33 | H15 | 120.5° | 120.0° |
| N31 | C32 | C33 | C34 | 136.0° | 180.0° |
| N31 | C32 | H14 | H15 | 118.4° | 120.0° |
| N31 | C32 | C33 | H16 | 103.8° | 60.0° |
| N31 | C32 | C33 | H17 | 15.8° | 60.0° |
| C32 | C33 | C34 | H16 | 120.2° | 120.0° |
| C32 | C33 | C34 | H17 | 120.2° | 119.9° |
| C32 | C33 | C34 | O35 | 86.6° | 180.0° |
| C33 | C32 | H14 | H15 | 118.3° | 120.0° |
| C32 | C33 | H16 | H17 | 119.4° | 119.9° |
| C32 | C33 | C34 | H18 | 153.5° | 60.0° |
| C32 | C33 | C34 | H19 | 33.3° | 60.1° |
| C33 | C34 | O35 | H18 | 119.9° | 120.1° |
| C33 | C34 | O35 | H19 | 119.9° | 120.0° |
| C34 | C33 | C32 | H14 | 15.5° | 60.0° |
| C34 | C33 | C32 | H15 | 103.5° | 60.0° |
| C34 | C33 | H16 | H17 | 119.4° | 120.0° |
| C33 | C34 | H18 | H19 | 120.3° | 120.0° |
| C33 | C34 | O35 | H20 | 180.0° | 180.0° |
| O35 | C34 | C33 | H16 | 33.6° | 60.0° |
| O35 | C34 | C33 | H17 | 153.2° | 60.1° |
| O35 | C34 | H18 | H19 | 120.3° | 119.9° |
| H1 | C10 | C11 | H2 | 0.3° | 0.3° |
| H1 | C10 | C09 | H3 | 0.1° | 0.1° |
| H7 | C22 | C23 | H8 | 0.2° | 0.0° |
| H9 | C26 | C27 | H10 | 0.4° | 0.0° |
| H11 | C29 | H12 | H13 | 120.0° | 120.0° |
| H14 | C32 | C33 | H16 | 135.7° | 60.0° |
| H14 | C32 | C33 | H17 | 104.7° | 180.0° |
| H15 | C32 | C33 | H16 | 16.7° | 180.0° |
| H15 | C32 | C33 | H17 | 136.3° | 60.0° |
| H16 | C33 | C34 | H18 | 86.3° | 180.0° |
| H16 | C33 | C34 | H19 | 153.5° | 59.9° |
| H17 | C33 | C34 | H18 | 33.3° | 59.9° |
| H17 | C33 | C34 | H19 | 86.9° | NaN° |
| H18 | C34 | O35 | H20 | 60.1° | 59.9° |
| H19 | C34 | O35 | H20 | 60.1° | 60.0° |
