SSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F03 | C02 | sing | 1.40Å | 1.37Å | |
| F04 | C02 | sing | 1.40Å | 1.36Å | |
| C02 | O05 | sing | 1.43Å | 1.40Å | |
| C02 | F01 | sing | 1.40Å | 1.36Å | |
| O05 | C06 | sing | 1.36Å | 1.41Å | |
| C11 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.39Å | |
| C22 | C13 | sing | 1.41Å | 1.42Å | |
| C21 | C20 | sing | 1.42Å | 1.39Å | |
| S12 | C13 | sing | 1.76Å | 1.79Å | |
| S12 | C10 | sing | 1.76Å | 1.81Å | |
| C13 | N14 | doub | 1.31Å | 1.32Å | |
| C20 | N19 | doub | 1.31Å | 1.48Å | |
| C20 | N15 | sing | 1.38Å | 1.36Å | |
| N19 | N18 | sing | 1.40Å | 1.40Å | |
| N14 | N15 | sing | 1.40Å | 1.36Å | |
| N15 | C16 | sing | 1.35Å | 1.43Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N18 | C16 | sing | 1.35Å | 1.41Å | |
| C16 | O17 | doub | 1.22Å | 1.19Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| N18 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F03 | C02 | F04 | 109.9° | 109.5° |
| F03 | C02 | O05 | 108.0° | 109.5° |
| F03 | C02 | F01 | 111.8° | 109.5° |
| F04 | C02 | O05 | 110.1° | 109.5° |
| F04 | C02 | F01 | 106.9° | 109.5° |
| O05 | C02 | F01 | 110.0° | 109.5° |
| C02 | O05 | C06 | 115.4° | 117.0° |
| O05 | C06 | C11 | 121.1° | 120.0° |
| O05 | C06 | C07 | 120.4° | 120.0° |
| C06 | C11 | C10 | 120.9° | 119.8° |
| C11 | C06 | C07 | 118.5° | 120.0° |
| C06 | C11 | H4 | 119.6° | 120.1° |
| C11 | C10 | S12 | 120.2° | 120.0° |
| C11 | C10 | C09 | 120.3° | 119.9° |
| C10 | C11 | H4 | 119.6° | 120.1° |
| C06 | C07 | C08 | 120.8° | 120.1° |
| C06 | C07 | H1 | 119.6° | 119.9° |
| C21 | C22 | C13 | 117.9° | 120.1° |
| C22 | C21 | C20 | 119.6° | 119.1° |
| C22 | C21 | H5 | 120.2° | 120.5° |
| C21 | C22 | H6 | 121.1° | 119.9° |
| C22 | C13 | S12 | 123.8° | 119.5° |
| C22 | C13 | N14 | 121.3° | 121.0° |
| C13 | C22 | H6 | 121.0° | 120.0° |
| C21 | C20 | N19 | 134.9° | 132.3° |
| C21 | C20 | N15 | 118.6° | 119.3° |
| C20 | C21 | H5 | 120.2° | 120.4° |
| C13 | S12 | C10 | 105.4° | 103.0° |
| S12 | C13 | N14 | 114.9° | 119.5° |
| S12 | C10 | C09 | 119.5° | 120.1° |
| C13 | N14 | N15 | 119.6° | 120.8° |
| N19 | C20 | N15 | 106.5° | 108.5° |
| C20 | N19 | N18 | 108.1° | 107.9° |
| C20 | N15 | N14 | 122.9° | 119.7° |
| C20 | N15 | C16 | 109.9° | 108.3° |
| N19 | N18 | C16 | 107.6° | 107.5° |
| N19 | N18 | H7 | 126.2° | 126.3° |
| N14 | N15 | C16 | 127.1° | 132.0° |
| N15 | C16 | N18 | 107.9° | 107.9° |
| N15 | C16 | O17 | 123.0° | 126.1° |
| C10 | C09 | C08 | 118.9° | 120.1° |
| C10 | C09 | H3 | 120.5° | 119.9° |
| N18 | C16 | O17 | 129.0° | 126.1° |
| C16 | N18 | H7 | 126.2° | 126.2° |
| C07 | C08 | C09 | 120.7° | 120.1° |
| C08 | C07 | H1 | 119.6° | 119.9° |
| C07 | C08 | H2 | 119.7° | 119.9° |
| C09 | C08 | H2 | 119.7° | 120.0° |
| C08 | C09 | H3 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F03 | C02 | F04 | O05 | 118.9° | 120.0° |
| F03 | C02 | F04 | F01 | 121.6° | 120.0° |
| F03 | C02 | O05 | F01 | 122.4° | 120.0° |
| F03 | C02 | O05 | C06 | 166.4° | 60.0° |
| F04 | C02 | O05 | F01 | 117.6° | 120.0° |
| F04 | C02 | O05 | C06 | 73.6° | 180.0° |
| C02 | O05 | C06 | C11 | 90.6° | 179.8° |
| C02 | O05 | C06 | C07 | 90.4° | 0.0° |
| F01 | C02 | O05 | C06 | 44.1° | 60.0° |
| O05 | C06 | C11 | C07 | 179.0° | 179.7° |
| O05 | C06 | C11 | C10 | 179.4° | 179.7° |
| O05 | C06 | C07 | C08 | 179.8° | 179.7° |
| O05 | C06 | C07 | H1 | 0.2° | 0.3° |
| O05 | C06 | C11 | H4 | 0.6° | 0.2° |
| C06 | C11 | C10 | H4 | 180.0° | 179.9° |
| C06 | C11 | C10 | S12 | 179.9° | 180.0° |
| C06 | C11 | C10 | C09 | 0.4° | 0.0° |
| C11 | C06 | C07 | C08 | 0.8° | 0.0° |
| C11 | C06 | C07 | H1 | 179.2° | 180.0° |
| C10 | C11 | C06 | C07 | 0.4° | 0.0° |
| C11 | C10 | S12 | C13 | 80.5° | 95.0° |
| C11 | C10 | S12 | C09 | 179.7° | 180.0° |
| C11 | C10 | C09 | C08 | 0.8° | 0.0° |
| C11 | C10 | C09 | H3 | 179.2° | 180.0° |
| C06 | C07 | C08 | H1 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.0° |
| C06 | C07 | C08 | H2 | 179.6° | 179.9° |
| C07 | C06 | C11 | H4 | 179.6° | 179.9° |
| C21 | C22 | C13 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C21 | C22 | C13 | S12 | 179.7° | 179.7° |
| C21 | C22 | C13 | N14 | 0.1° | 0.0° |
| C22 | C21 | C20 | N19 | 180.0° | 180.0° |
| C22 | C21 | C20 | N15 | 0.1° | 0.0° |
| C13 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C13 | S12 | N14 | 179.9° | 179.7° |
| C22 | C13 | S12 | C10 | 22.5° | 174.6° |
| C22 | C13 | N14 | N15 | 0.7° | 0.0° |
| C13 | C22 | C21 | H5 | 179.7° | 180.0° |
| C21 | C20 | N19 | N15 | 179.9° | 179.9° |
| C21 | C20 | N19 | N18 | 179.8° | 180.0° |
| C21 | C20 | N15 | N14 | 0.5° | 0.0° |
| C21 | C20 | N15 | C16 | 179.9° | 180.0° |
| C20 | C21 | C22 | H6 | 179.7° | 180.0° |
| S12 | C13 | N14 | N15 | 179.2° | 179.7° |
| C13 | S12 | C10 | C09 | 99.2° | 85.1° |
| S12 | C13 | C22 | H6 | 0.3° | 0.3° |
| C10 | S12 | C13 | N14 | 157.7° | 5.1° |
| S12 | C10 | C09 | C08 | 179.5° | 180.0° |
| S12 | C10 | C09 | H3 | 0.5° | 0.0° |
| S12 | C10 | C11 | H4 | 0.1° | 0.1° |
| C13 | N14 | N15 | C20 | 0.8° | 0.0° |
| C13 | N14 | N15 | C16 | 179.8° | 180.0° |
| N14 | C13 | C22 | H6 | 179.9° | 180.0° |
| N19 | C20 | N15 | N14 | 179.5° | 180.0° |
| N19 | C20 | N15 | C16 | 0.0° | 0.0° |
| C20 | N19 | N18 | C16 | 0.6° | 0.0° |
| N19 | C20 | C21 | H5 | 0.0° | 0.0° |
| C20 | N19 | N18 | H7 | 179.5° | 180.0° |
| N15 | C20 | N19 | N18 | 0.3° | 0.0° |
| C20 | N15 | N14 | C16 | 179.3° | 180.0° |
| C20 | N15 | C16 | N18 | 0.4° | 0.0° |
| C20 | N15 | C16 | O17 | 177.1° | 180.0° |
| N15 | C20 | C21 | H5 | 179.9° | 180.0° |
| N19 | N18 | C16 | N15 | 0.6° | 0.0° |
| N19 | N18 | C16 | H7 | 180.0° | 180.0° |
| N19 | N18 | C16 | O17 | 176.8° | 180.0° |
| N14 | N15 | C16 | N18 | 179.8° | 180.0° |
| N14 | N15 | C16 | O17 | 2.2° | 0.0° |
| N15 | C16 | N18 | O17 | 177.3° | 180.0° |
| N15 | C16 | N18 | H7 | 179.4° | 180.0° |
| C10 | C09 | C08 | C07 | 0.4° | 0.0° |
| C10 | C09 | C08 | H3 | 180.0° | 180.0° |
| C10 | C09 | C08 | H2 | 179.6° | 179.9° |
| C09 | C10 | C11 | H4 | 179.6° | 179.9° |
| O17 | C16 | N18 | H7 | 3.2° | 0.0° |
| C07 | C08 | C09 | H2 | 180.0° | 180.0° |
| C07 | C08 | C09 | H3 | 179.6° | 180.0° |
| C09 | C08 | C07 | H1 | 179.6° | 180.0° |
| H1 | C07 | C08 | H2 | 0.4° | 0.1° |
| H2 | C08 | C09 | H3 | 0.4° | 0.1° |
| H5 | C21 | C22 | H6 | 0.3° | 0.1° |
