1OO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | C12 | sing | 1.35Å | 1.34Å | |
| CL | C02 | sing | 1.74Å | 1.78Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.34Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| N04 | C06 | doub | 1.33Å | 1.34Å | Aromatic |
| C01 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.48Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.44Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C09 | sing | 1.47Å | 1.48Å | Aromatic |
| C18 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| N07 | C08 | sing | 1.36Å | 1.37Å | Aromatic |
| C09 | C08 | doub | 1.37Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.49Å | |
| C10 | O15 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C13 | doub | 1.40Å | 1.47Å | Aromatic |
| C34 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.48Å | Aromatic |
| C13 | F17 | sing | 1.35Å | 1.34Å | |
| C19 | N20 | sing | 1.40Å | 1.36Å | |
| O22 | S21 | doub | 1.42Å | 1.44Å | |
| N20 | S21 | sing | 1.66Å | 1.60Å | |
| O23 | S21 | doub | 1.42Å | 1.44Å | |
| S21 | C24 | sing | 1.76Å | 1.61Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | F31 | sing | 1.40Å | 1.32Å | |
| C30 | F33 | sing | 1.40Å | 1.32Å | |
| C30 | F32 | sing | 1.40Å | 1.32Å | |
| C28 | H1 | sing | 1.08Å | 1.08Å | |
| C29 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| N20 | H5 | sing | 0.97Å | 1.00Å | |
| C34 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| N07 | H9 | sing | 0.97Å | 1.00Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C01 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C12 | C18 | 121.1° | 120.0° |
| F16 | C12 | C11 | 119.4° | 120.0° |
| CL | C02 | C03 | 116.4° | 120.4° |
| CL | C02 | C01 | 121.3° | 120.3° |
| C02 | C03 | N04 | 121.9° | 121.5° |
| C03 | C02 | C01 | 122.3° | 119.3° |
| C02 | C03 | H10 | 119.1° | 119.2° |
| C03 | N04 | C06 | 118.6° | 121.7° |
| N04 | C03 | H10 | 119.1° | 119.2° |
| C02 | C01 | C05 | 114.8° | 118.0° |
| C02 | C01 | H11 | 122.6° | 121.0° |
| N04 | C06 | C05 | 121.2° | 119.8° |
| N04 | C06 | N07 | 126.4° | 132.9° |
| C01 | C05 | C06 | 121.2° | 119.6° |
| C01 | C05 | C09 | 136.3° | 134.3° |
| C05 | C01 | H11 | 122.6° | 120.9° |
| C18 | C12 | C11 | 119.4° | 120.0° |
| C12 | C18 | C34 | 122.1° | 120.3° |
| C12 | C18 | H7 | 119.0° | 119.8° |
| C12 | C11 | C10 | 121.6° | 120.2° |
| C12 | C11 | C13 | 118.8° | 119.7° |
| C05 | C06 | N07 | 112.4° | 107.3° |
| C06 | C05 | C09 | 102.4° | 106.1° |
| C06 | N07 | C08 | 107.4° | 110.6° |
| C06 | N07 | H9 | 126.3° | 124.7° |
| C05 | C09 | C08 | 107.2° | 106.3° |
| C05 | C09 | C10 | 122.9° | 126.8° |
| C18 | C34 | C19 | 122.2° | 120.3° |
| C18 | C34 | H6 | 118.9° | 119.8° |
| C34 | C18 | H7 | 118.9° | 119.9° |
| N07 | C08 | C09 | 110.4° | 109.7° |
| N07 | C08 | H8 | 124.8° | 125.1° |
| C08 | N07 | H9 | 126.3° | 124.7° |
| C08 | C09 | C10 | 129.9° | 126.8° |
| C09 | C08 | H8 | 124.8° | 125.2° |
| C09 | C10 | O15 | 125.4° | 120.0° |
| C09 | C10 | C11 | 112.7° | 120.0° |
| O15 | C10 | C11 | 121.9° | 120.0° |
| C10 | C11 | C13 | 119.6° | 120.1° |
| C11 | C13 | C19 | 118.5° | 119.7° |
| C11 | C13 | F17 | 119.4° | 120.2° |
| C34 | C19 | C13 | 119.0° | 120.1° |
| C34 | C19 | N20 | 124.5° | 119.9° |
| C19 | C34 | H6 | 118.9° | 119.9° |
| C19 | C13 | F17 | 122.1° | 120.1° |
| C13 | C19 | N20 | 116.4° | 120.0° |
| C19 | N20 | S21 | 124.5° | 120.0° |
| C19 | N20 | H5 | 105.6° | 120.0° |
| O22 | S21 | N20 | 109.0° | 106.4° |
| O22 | S21 | O23 | 108.5° | 123.2° |
| O22 | S21 | C24 | 108.5° | 106.4° |
| N20 | S21 | O23 | 110.6° | 106.4° |
| N20 | S21 | C24 | 110.2° | 107.2° |
| S21 | N20 | H5 | 105.6° | 120.0° |
| O23 | S21 | C24 | 110.1° | 106.4° |
| S21 | C24 | C25 | 120.2° | 120.0° |
| S21 | C24 | C29 | 121.2° | 120.0° |
| C25 | C24 | C29 | 118.6° | 120.0° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C24 | C25 | H4 | 119.6° | 120.0° |
| C24 | C29 | C28 | 120.7° | 120.1° |
| C24 | C29 | H2 | 119.6° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C25 | C26 | H3 | 119.7° | 120.0° |
| C26 | C25 | H4 | 119.6° | 120.0° |
| C29 | C28 | C27 | 120.5° | 120.0° |
| C29 | C28 | H1 | 119.7° | 120.0° |
| C28 | C29 | H2 | 119.6° | 120.0° |
| C26 | C27 | C28 | 118.7° | 120.0° |
| C26 | C27 | C30 | 119.6° | 120.0° |
| C27 | C26 | H3 | 119.7° | 120.0° |
| C28 | C27 | C30 | 121.7° | 120.0° |
| C27 | C28 | H1 | 119.8° | 120.0° |
| C27 | C30 | F31 | 108.8° | 109.5° |
| C27 | C30 | F33 | 111.0° | 109.5° |
| C27 | C30 | F32 | 111.3° | 109.5° |
| F31 | C30 | F33 | 108.4° | 109.4° |
| F31 | C30 | F32 | 107.4° | 109.5° |
| F33 | C30 | F32 | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C12 | C18 | C11 | 179.0° | 179.8° |
| F16 | C12 | C18 | C34 | 179.8° | 180.0° |
| F16 | C12 | C11 | C10 | 2.1° | 0.2° |
| F16 | C12 | C11 | C13 | 179.5° | 180.0° |
| F16 | C12 | C18 | H7 | 0.2° | 0.0° |
| CL | C02 | C03 | C01 | 179.8° | 180.0° |
| CL | C02 | C03 | N04 | 179.8° | 180.0° |
| CL | C02 | C01 | C05 | 179.9° | 180.0° |
| CL | C02 | C03 | H10 | 0.2° | 0.0° |
| CL | C02 | C01 | H11 | 0.1° | 0.1° |
| C02 | C03 | N04 | H10 | 180.0° | 180.0° |
| C02 | C03 | N04 | C06 | 0.0° | 0.0° |
| C03 | C02 | C01 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | H11 | 179.9° | 180.0° |
| N04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C03 | N04 | C06 | C05 | 0.1° | 0.1° |
| C03 | N04 | C06 | N07 | 179.9° | 179.7° |
| C02 | C01 | C05 | H11 | 180.0° | 179.9° |
| C02 | C01 | C05 | C06 | 0.2° | 0.1° |
| C02 | C01 | C05 | C09 | 179.5° | 180.0° |
| C01 | C02 | C03 | H10 | 179.9° | 180.0° |
| N04 | C06 | C05 | C01 | 0.2° | 0.1° |
| N04 | C06 | C05 | N07 | 180.0° | 179.9° |
| N04 | C06 | C05 | C09 | 179.7° | 180.0° |
| N04 | C06 | N07 | C08 | 179.9° | 179.8° |
| N04 | C06 | N07 | H9 | 0.1° | 0.2° |
| C06 | N04 | C03 | H10 | 180.0° | 179.9° |
| C01 | C05 | C06 | C09 | 179.5° | 179.9° |
| C01 | C05 | C06 | N07 | 179.8° | 179.8° |
| C01 | C05 | C09 | C08 | 179.8° | 180.0° |
| C01 | C05 | C09 | C10 | 1.1° | 0.3° |
| C12 | C18 | C34 | H7 | 180.0° | 180.0° |
| C18 | C12 | C11 | C10 | 178.9° | 180.0° |
| C18 | C12 | C11 | C13 | 1.4° | 0.2° |
| C12 | C18 | C34 | C19 | 0.4° | 0.1° |
| C12 | C18 | C34 | H6 | 179.6° | 180.0° |
| C11 | C12 | C18 | C34 | 0.8° | 0.2° |
| C12 | C11 | C10 | C09 | 79.5° | 85.0° |
| C12 | C11 | C10 | O15 | 101.2° | 95.0° |
| C12 | C11 | C10 | C13 | 177.4° | 179.9° |
| C12 | C11 | C13 | C19 | 1.7° | 0.0° |
| C12 | C11 | C13 | F17 | 178.8° | 179.9° |
| C11 | C12 | C18 | H7 | 179.2° | 179.7° |
| C05 | C06 | N07 | C08 | 0.1° | 0.3° |
| C06 | C05 | C09 | C08 | 0.4° | 0.0° |
| C06 | C05 | C09 | C10 | 179.5° | 179.8° |
| C05 | C06 | N07 | H9 | 180.0° | 180.0° |
| C06 | C05 | C01 | H11 | 179.8° | 180.0° |
| N07 | C06 | C05 | C09 | 0.3° | 0.2° |
| C06 | N07 | C08 | H9 | 180.0° | 179.7° |
| C06 | N07 | C08 | C09 | 0.2° | 0.4° |
| C06 | N07 | C08 | H8 | 179.8° | 179.7° |
| C05 | C09 | C08 | N07 | 0.4° | 0.2° |
| C05 | C09 | C08 | C10 | 179.0° | 179.7° |
| C05 | C09 | C10 | O15 | 8.9° | 5.3° |
| C05 | C09 | C10 | C11 | 171.8° | 174.6° |
| C05 | C09 | C08 | H8 | 179.6° | 179.8° |
| C09 | C05 | C01 | H11 | 0.5° | 0.1° |
| C18 | C34 | C19 | H6 | 180.0° | 179.9° |
| C18 | C34 | C19 | C13 | 0.7° | 0.2° |
| C18 | C34 | C19 | N20 | 177.5° | 180.0° |
| N07 | C08 | C09 | H8 | 180.0° | 179.9° |
| N07 | C08 | C09 | C10 | 179.4° | 180.0° |
| C08 | C09 | C10 | O15 | 172.1° | 175.0° |
| C08 | C09 | C10 | C11 | 7.1° | 5.1° |
| C09 | C08 | N07 | H9 | 179.8° | 180.0° |
| C09 | C10 | O15 | C11 | 179.2° | 180.0° |
| C09 | C10 | C11 | C13 | 97.9° | 95.2° |
| C10 | C09 | C08 | H8 | 0.6° | 0.1° |
| O15 | C10 | C11 | C13 | 81.4° | 84.9° |
| C10 | C11 | C13 | C19 | 179.2° | 179.8° |
| C10 | C11 | C13 | F17 | 1.3° | 0.2° |
| C11 | C13 | C19 | C34 | 1.4° | 0.2° |
| C11 | C13 | C19 | F17 | 179.4° | 180.0° |
| C11 | C13 | C19 | N20 | 178.5° | 180.0° |
| C34 | C19 | C13 | N20 | 177.1° | 179.8° |
| C34 | C19 | C13 | F17 | 179.2° | 179.7° |
| C34 | C19 | N20 | S21 | 9.7° | 35.6° |
| C34 | C19 | N20 | H5 | 112.4° | 144.5° |
| C19 | C34 | C18 | H7 | 179.6° | 179.9° |
| C13 | C19 | N20 | S21 | 167.2° | 144.2° |
| C13 | C19 | N20 | H5 | 70.7° | 35.8° |
| C13 | C19 | C34 | H6 | 179.3° | 179.8° |
| F17 | C13 | C19 | N20 | 2.1° | 0.0° |
| C19 | N20 | S21 | O22 | 45.2° | 53.2° |
| C19 | N20 | S21 | H5 | 122.1° | 180.0° |
| C19 | N20 | S21 | O23 | 74.0° | 173.9° |
| C19 | N20 | S21 | C24 | 164.2° | 60.4° |
| N20 | C19 | C34 | H6 | 2.4° | 0.0° |
| O22 | S21 | N20 | O23 | 119.2° | 132.9° |
| O22 | S21 | N20 | C24 | 118.9° | 113.5° |
| O22 | S21 | O23 | C24 | 118.5° | 123.0° |
| O22 | S21 | C24 | C25 | 35.0° | 156.4° |
| O22 | S21 | C24 | C29 | 143.7° | 23.1° |
| O22 | S21 | N20 | H5 | 167.3° | 126.9° |
| N20 | S21 | O23 | C24 | 122.0° | 114.0° |
| N20 | S21 | C24 | C25 | 84.2° | 90.0° |
| N20 | S21 | C24 | C29 | 97.0° | 90.4° |
| O23 | S21 | C24 | C25 | 153.6° | 23.5° |
| O23 | S21 | C24 | C29 | 25.2° | 156.1° |
| O23 | S21 | N20 | H5 | 48.1° | 6.1° |
| S21 | C24 | C25 | C29 | 178.8° | 179.5° |
| S21 | C24 | C25 | C26 | 179.1° | 180.0° |
| S21 | C24 | C29 | C28 | 179.2° | 179.9° |
| S21 | C24 | C29 | H2 | 0.9° | 0.1° |
| S21 | C24 | C25 | H4 | 0.9° | 0.1° |
| C24 | S21 | N20 | H5 | 73.8° | 119.6° |
| C24 | C25 | C26 | H4 | 180.0° | 179.9° |
| C25 | C24 | C29 | C28 | 0.4° | 0.4° |
| C24 | C25 | C26 | C27 | 0.2° | 0.1° |
| C25 | C24 | C29 | H2 | 179.6° | 179.6° |
| C24 | C25 | C26 | H3 | 179.8° | 179.9° |
| C29 | C24 | C25 | C26 | 0.3° | 0.4° |
| C24 | C29 | C28 | H2 | 180.0° | 180.0° |
| C24 | C29 | C28 | C27 | 0.0° | 0.0° |
| C24 | C29 | C28 | H1 | 180.0° | 180.0° |
| C29 | C24 | C25 | H4 | 179.7° | 179.7° |
| C25 | C26 | C27 | H3 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.3° |
| C25 | C26 | C27 | C30 | 179.2° | 180.0° |
| C29 | C28 | C27 | C26 | 0.5° | 0.3° |
| C29 | C28 | C27 | H1 | 180.0° | 180.0° |
| C29 | C28 | C27 | C30 | 179.1° | 180.0° |
| C26 | C27 | C28 | C30 | 178.5° | 179.7° |
| C26 | C27 | C30 | F31 | 60.0° | 90.3° |
| C26 | C27 | C30 | F33 | 59.2° | 29.7° |
| C26 | C27 | C30 | F32 | 178.2° | 149.7° |
| C26 | C27 | C28 | H1 | 179.5° | 179.7° |
| C27 | C26 | C25 | H4 | 179.8° | 180.0° |
| C28 | C27 | C30 | F31 | 118.5° | 90.0° |
| C28 | C27 | C30 | F33 | 122.3° | 150.0° |
| C28 | C27 | C30 | F32 | 0.3° | 30.0° |
| C27 | C28 | C29 | H2 | 180.0° | 180.0° |
| C28 | C27 | C26 | H3 | 179.4° | 179.7° |
| C27 | C30 | F31 | F33 | 120.8° | 120.0° |
| C27 | C30 | F31 | F32 | 120.6° | 120.0° |
| C27 | C30 | F33 | F32 | 123.5° | 120.0° |
| C30 | C27 | C28 | H1 | 0.9° | 0.0° |
| C30 | C27 | C26 | H3 | 0.8° | 0.0° |
| F31 | C30 | F33 | F32 | 117.1° | 119.9° |
| H1 | C28 | C29 | H2 | 0.1° | 0.0° |
| H3 | C26 | C25 | H4 | 0.2° | 0.0° |
| H6 | C34 | C18 | H7 | 0.4° | 0.0° |
| H8 | C08 | N07 | H9 | 0.3° | 0.0° |
