D29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C8 | sing | 1.40Å | 1.30Å | |
| F5 | C7 | sing | 1.40Å | 1.32Å | |
| C8 | F3 | sing | 1.40Å | 1.32Å | |
| C8 | C2 | sing | 1.51Å | 1.50Å | |
| C8 | F2 | sing | 1.40Å | 1.32Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O | S1 | doub | 1.42Å | 1.48Å | |
| F6 | C7 | sing | 1.40Å | 1.31Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | F4 | sing | 1.40Å | 1.31Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | doub | 1.31Å | 1.33Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.64Å | |
| C12 | N | sing | 1.47Å | 1.46Å | |
| C9 | S1 | sing | 1.76Å | 1.60Å | |
| N | C13 | doub | 1.29Å | 1.27Å | |
| C13 | S2 | sing | 1.76Å | 1.70Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| S2 | H12 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C8 | F3 | 108.8° | 109.5° |
| F1 | C8 | C2 | 104.4° | 109.5° |
| F1 | C8 | F2 | 107.1° | 109.5° |
| F5 | C7 | F6 | 111.9° | 109.4° |
| F5 | C7 | C6 | 104.5° | 109.5° |
| F5 | C7 | F4 | 114.2° | 109.5° |
| F3 | C8 | C2 | 111.8° | 109.5° |
| F3 | C8 | F2 | 110.3° | 109.4° |
| C2 | C8 | F2 | 114.1° | 109.4° |
| C8 | C2 | C1 | 117.5° | 120.0° |
| C8 | C2 | C3 | 122.3° | 120.1° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C6 | C7 | 120.1° | 120.0° |
| C1 | C6 | C5 | 123.0° | 120.0° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| O | S1 | C4 | 95.6° | 103.0° |
| O | S1 | C9 | 104.1° | 103.0° |
| F6 | C7 | C6 | 111.1° | 109.5° |
| F6 | C7 | F4 | 106.3° | 109.5° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | S1 | 127.4° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C7 | C6 | C5 | 116.9° | 120.0° |
| C6 | C7 | F4 | 108.8° | 109.5° |
| C6 | C5 | C4 | 119.1° | 119.9° |
| C6 | C5 | H2 | 120.4° | 120.0° |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C11 | C10 | C9 | 121.5° | 120.0° |
| C11 | C10 | H6 | 119.2° | 120.0° |
| C10 | C11 | H7 | 109.0° | 109.4° |
| C10 | C11 | H8 | 109.0° | 109.4° |
| C11 | C12 | N | 111.6° | 109.4° |
| C12 | C11 | H7 | 109.0° | 109.5° |
| C12 | C11 | H8 | 109.0° | 109.5° |
| C11 | C12 | H9 | 108.9° | 109.5° |
| C11 | C12 | H10 | 108.9° | 109.5° |
| C10 | C9 | S1 | 118.8° | 120.0° |
| C10 | C9 | H5 | 120.6° | 120.0° |
| C9 | C10 | H6 | 119.3° | 120.0° |
| C5 | C4 | S1 | 113.0° | 120.0° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| C4 | S1 | C9 | 105.6° | 103.0° |
| C12 | N | C13 | 125.1° | 120.0° |
| N | C12 | H9 | 108.9° | 109.5° |
| N | C12 | H10 | 108.9° | 109.5° |
| S1 | C9 | H5 | 120.6° | 120.0° |
| N | C13 | S2 | 123.7° | 120.0° |
| N | C13 | H11 | 118.2° | 120.0° |
| S2 | C13 | H11 | 118.2° | 120.0° |
| C13 | S2 | H12 | 102.0° | 100.0° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C8 | F3 | C2 | 114.7° | 120.0° |
| F1 | C8 | F3 | F2 | 117.2° | 120.0° |
| F1 | C8 | C2 | F2 | 116.6° | 120.0° |
| F1 | C8 | C2 | C1 | 92.0° | 30.0° |
| F1 | C8 | C2 | C3 | 85.0° | 150.1° |
| F5 | C7 | C6 | C1 | 106.5° | 59.8° |
| F5 | C7 | F6 | C6 | 116.5° | 120.0° |
| F5 | C7 | F6 | F4 | 125.3° | 120.0° |
| F5 | C7 | C6 | F4 | 122.4° | 120.0° |
| F5 | C7 | C6 | C5 | 71.6° | 120.0° |
| F3 | C8 | C2 | F2 | 126.0° | 120.0° |
| F3 | C8 | C2 | C1 | 25.4° | 90.0° |
| F3 | C8 | C2 | C3 | 157.6° | 89.9° |
| C8 | C2 | C1 | C3 | 177.0° | 179.9° |
| C8 | C2 | C1 | C6 | 179.7° | 180.0° |
| C8 | C2 | C3 | C4 | 179.7° | 179.8° |
| C8 | C2 | C1 | H1 | 0.3° | 0.0° |
| C8 | C2 | C3 | H3 | 0.3° | 0.0° |
| F2 | C8 | C2 | C1 | 151.4° | 150.0° |
| F2 | C8 | C2 | C3 | 31.6° | 30.1° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.8° | 0.1° |
| C2 | C1 | C6 | C7 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.2° | 0.3° |
| C1 | C2 | C3 | H3 | 177.2° | 179.9° |
| C3 | C2 | C1 | C6 | 2.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 2.4° | 0.2° |
| C2 | C3 | C4 | S1 | 178.9° | 179.8° |
| C3 | C2 | C1 | H1 | 177.3° | 179.9° |
| C1 | C6 | C7 | F6 | 14.4° | 179.7° |
| C1 | C6 | C7 | C5 | 178.1° | 179.8° |
| C1 | C6 | C7 | F4 | 131.1° | 60.3° |
| C1 | C6 | C5 | C4 | 1.8° | 0.2° |
| C1 | C6 | C5 | H2 | 178.2° | 179.8° |
| O | S1 | C4 | C3 | 103.3° | 16.9° |
| O | S1 | C9 | C10 | 34.8° | 73.1° |
| O | S1 | C4 | C5 | 75.6° | 163.2° |
| O | S1 | C4 | C9 | 106.3° | 106.9° |
| O | S1 | C9 | H5 | 145.2° | 106.9° |
| F6 | C7 | C6 | F4 | 116.7° | 120.0° |
| F6 | C7 | C6 | C5 | 167.5° | 0.0° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | S1 | 178.9° | 180.0° |
| C3 | C4 | S1 | C9 | 3.1° | 90.0° |
| C3 | C4 | C5 | H2 | 178.2° | 180.0° |
| C7 | C6 | C5 | C4 | 179.9° | 179.9° |
| C7 | C6 | C1 | H1 | 0.2° | 0.0° |
| C7 | C6 | C5 | H2 | 0.1° | 0.0° |
| C5 | C6 | C7 | F4 | 50.8° | 120.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | S1 | 179.2° | 180.0° |
| C5 | C6 | C1 | H1 | 177.8° | 179.7° |
| C10 | C11 | C12 | H7 | 120.3° | 120.0° |
| C10 | C11 | C12 | H8 | 120.3° | 120.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | N | 33.7° | 180.0° |
| C11 | C10 | C9 | S1 | 179.9° | 180.0° |
| C11 | C10 | C9 | H5 | 0.1° | 0.1° |
| C10 | C11 | H7 | H8 | 119.1° | 119.9° |
| C10 | C11 | C12 | H9 | 154.0° | 60.0° |
| C10 | C11 | C12 | H10 | 86.7° | 60.0° |
| C12 | C11 | C10 | C9 | 134.6° | 125.0° |
| C11 | C12 | N | H9 | 120.3° | 120.0° |
| C11 | C12 | N | H10 | 120.3° | 120.0° |
| C11 | C12 | N | C13 | 62.9° | 115.0° |
| C12 | C11 | C10 | H6 | 45.4° | 55.0° |
| C12 | C11 | H7 | H8 | 119.1° | 120.1° |
| C11 | C12 | H9 | H10 | 119.0° | 120.0° |
| C10 | C9 | S1 | C4 | 134.8° | 180.0° |
| C10 | C9 | S1 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | H7 | 14.3° | 115.0° |
| C9 | C10 | C11 | H8 | 105.1° | 5.0° |
| C5 | C4 | S1 | C9 | 178.1° | 90.0° |
| C5 | C4 | C3 | H3 | 177.6° | 180.0° |
| S1 | C4 | C5 | H2 | 0.8° | 0.0° |
| S1 | C4 | C3 | H3 | 1.1° | 0.0° |
| C4 | S1 | C9 | H5 | 45.2° | 0.1° |
| C12 | N | C13 | S2 | 1.0° | 0.1° |
| N | C12 | C11 | H7 | 86.6° | 60.0° |
| N | C12 | C11 | H8 | 154.0° | 60.1° |
| N | C12 | H9 | H10 | 119.0° | 120.0° |
| C12 | N | C13 | H11 | 178.9° | 180.0° |
| S1 | C9 | C10 | H6 | 0.1° | 0.0° |
| N | C13 | S2 | H11 | 180.0° | 179.9° |
| C13 | N | C12 | H9 | 57.5° | 4.9° |
| C13 | N | C12 | H10 | 176.8° | 125.0° |
| N | C13 | S2 | H12 | 180.0° | 180.0° |
| H5 | C9 | C10 | H6 | 179.9° | 179.9° |
| H6 | C10 | C11 | H7 | 165.7° | 65.0° |
| H6 | C10 | C11 | H8 | 74.9° | 175.0° |
| H7 | C11 | C12 | H9 | 33.8° | 180.0° |
| H7 | C11 | C12 | H10 | 153.1° | 60.0° |
| H8 | C11 | C12 | H9 | 85.7° | 59.9° |
| H8 | C11 | C12 | H10 | 33.6° | 180.0° |
| H11 | C13 | S2 | H12 | 0.0° | 0.1° |
