0FS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C01 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | C05 | sing | 1.40Å | 1.51Å | Aromatic |
| C02 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
| C05 | C13 | sing | 1.47Å | 1.50Å | |
| C05 | C06 | doub | 1.40Å | 1.35Å | Aromatic |
| C04 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C12 | sing | 1.51Å | 1.47Å | |
| C13 | C11 | doub | 1.36Å | 1.35Å | |
| F16 | C12 | sing | 1.40Å | 1.34Å | |
| O14 | C07 | doub | 1.22Å | 1.20Å | |
| F18 | C12 | sing | 1.40Å | 1.33Å | |
| C12 | F17 | sing | 1.40Å | 1.35Å | |
| C11 | C07 | sing | 1.47Å | 1.46Å | |
| C11 | S10 | sing | 1.78Å | 1.54Å | |
| C07 | N08 | sing | 1.32Å | 1.58Å | |
| S10 | C09 | sing | 1.77Å | 1.65Å | |
| N08 | C09 | sing | 1.34Å | 1.40Å | |
| C09 | O15 | doub | 1.22Å | 1.20Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| N08 | H5 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C03 | C02 | 116.6° | 120.2° |
| C03 | C01 | C05 | 123.0° | 119.8° |
| C03 | C01 | H1 | 118.5° | 120.1° |
| C01 | C03 | H3 | 121.7° | 119.9° |
| C03 | C02 | C04 | 119.8° | 120.3° |
| C03 | C02 | H2 | 120.1° | 119.8° |
| C02 | C03 | H3 | 121.7° | 119.9° |
| C01 | C05 | C13 | 117.9° | 120.2° |
| C01 | C05 | C06 | 120.4° | 119.6° |
| C05 | C01 | H1 | 118.5° | 120.1° |
| C02 | C04 | C06 | 124.4° | 120.2° |
| C02 | C04 | C12 | 118.0° | 119.9° |
| C04 | C02 | H2 | 120.1° | 119.8° |
| C13 | C05 | C06 | 121.6° | 120.2° |
| C05 | C13 | C11 | 129.3° | 120.0° |
| C05 | C13 | H6 | 115.4° | 120.0° |
| C05 | C06 | C04 | 115.8° | 119.8° |
| C05 | C06 | H4 | 122.1° | 120.1° |
| C06 | C04 | C12 | 117.6° | 119.9° |
| C04 | C06 | H4 | 122.1° | 120.2° |
| C04 | C12 | F16 | 111.8° | 109.5° |
| C04 | C12 | F18 | 99.2° | 109.5° |
| C04 | C12 | F17 | 111.5° | 109.5° |
| C13 | C11 | C07 | 118.8° | 128.0° |
| C13 | C11 | S10 | 131.6° | 128.0° |
| C11 | C13 | H6 | 115.3° | 120.0° |
| F16 | C12 | F18 | 107.2° | 109.4° |
| F16 | C12 | F17 | 113.7° | 109.5° |
| O14 | C07 | C11 | 128.1° | 122.6° |
| O14 | C07 | N08 | 122.4° | 122.5° |
| F18 | C12 | F17 | 112.5° | 109.5° |
| C07 | C11 | S10 | 109.6° | 104.1° |
| C11 | C07 | N08 | 109.4° | 114.9° |
| C11 | S10 | C09 | 102.9° | 94.5° |
| C07 | N08 | C09 | 107.8° | 119.5° |
| C07 | N08 | H5 | 126.1° | 120.2° |
| S10 | C09 | N08 | 110.3° | 107.0° |
| S10 | C09 | O15 | 128.6° | 126.5° |
| N08 | C09 | O15 | 121.1° | 126.5° |
| C09 | N08 | H5 | 126.1° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C01 | C05 | H1 | 180.0° | 179.7° |
| C01 | C03 | C02 | C04 | 1.0° | 0.5° |
| C03 | C01 | C05 | C13 | 177.8° | 179.7° |
| C03 | C01 | C05 | C06 | 1.7° | 0.2° |
| C01 | C03 | C02 | H2 | 179.0° | 179.7° |
| C02 | C03 | C01 | C05 | 1.2° | 0.0° |
| C03 | C02 | C04 | H2 | 180.0° | 179.2° |
| C03 | C02 | C04 | C06 | 1.1° | 0.8° |
| C03 | C02 | C04 | C12 | 178.8° | 179.2° |
| C02 | C03 | C01 | H1 | 178.8° | 179.7° |
| C01 | C05 | C13 | C06 | 176.1° | 179.9° |
| C01 | C05 | C06 | C04 | 1.7° | 0.1° |
| C01 | C05 | C13 | C11 | 149.5° | 159.1° |
| C05 | C01 | C03 | H3 | 178.8° | 180.0° |
| C01 | C05 | C06 | H4 | 178.3° | 179.5° |
| C01 | C05 | C13 | H6 | 30.5° | 20.9° |
| C02 | C04 | C06 | C05 | 1.5° | 0.6° |
| C02 | C04 | C06 | C12 | 177.6° | 180.0° |
| C02 | C04 | C12 | F16 | 36.0° | 120.0° |
| C02 | C04 | C12 | F18 | 76.8° | 120.0° |
| C02 | C04 | C12 | F17 | 164.5° | 0.0° |
| C04 | C02 | C03 | H3 | 179.0° | 179.4° |
| C02 | C04 | C06 | H4 | 178.5° | 180.0° |
| C13 | C05 | C06 | C04 | 177.6° | 180.0° |
| C05 | C13 | C11 | H6 | 180.0° | 180.0° |
| C05 | C13 | C11 | C07 | 168.7° | 172.5° |
| C05 | C13 | C11 | S10 | 9.8° | 7.4° |
| C13 | C05 | C01 | H1 | 2.2° | 0.0° |
| C13 | C05 | C06 | H4 | 2.3° | 0.6° |
| C05 | C06 | C04 | H4 | 180.0° | 179.4° |
| C05 | C06 | C04 | C12 | 179.1° | 179.4° |
| C06 | C05 | C13 | C11 | 34.4° | 20.8° |
| C06 | C05 | C01 | H1 | 178.3° | 180.0° |
| C06 | C05 | C13 | H6 | 145.6° | 159.2° |
| C06 | C04 | C12 | F16 | 146.2° | 60.0° |
| C06 | C04 | C12 | F18 | 101.0° | 60.0° |
| C06 | C04 | C12 | F17 | 17.8° | 180.0° |
| C06 | C04 | C02 | H2 | 178.9° | 180.0° |
| C04 | C12 | F16 | F18 | 107.7° | 120.0° |
| C04 | C12 | F16 | F17 | 127.3° | 120.0° |
| C04 | C12 | F18 | F17 | 118.0° | 120.0° |
| C12 | C04 | C02 | H2 | 1.2° | 0.0° |
| C12 | C04 | C06 | H4 | 0.9° | 0.0° |
| C13 | C11 | C07 | O14 | 1.9° | 0.1° |
| C13 | C11 | C07 | S10 | 178.8° | 179.9° |
| C13 | C11 | C07 | N08 | 179.5° | 180.0° |
| C13 | C11 | S10 | C09 | 177.8° | 179.9° |
| F16 | C12 | F18 | F17 | 125.7° | 120.0° |
| O14 | C07 | C11 | N08 | 178.6° | 179.8° |
| O14 | C07 | C11 | S10 | 179.3° | 179.8° |
| O14 | C07 | N08 | C09 | 179.1° | 179.8° |
| O14 | C07 | N08 | H5 | 0.9° | 0.2° |
| C07 | C11 | S10 | C09 | 0.8° | 0.0° |
| C11 | C07 | N08 | C09 | 2.2° | 0.1° |
| C11 | C07 | N08 | H5 | 177.8° | 180.0° |
| C07 | C11 | C13 | H6 | 11.3° | 7.5° |
| S10 | C11 | C07 | N08 | 0.7° | 0.0° |
| C11 | S10 | C09 | N08 | 2.3° | 0.0° |
| C11 | S10 | C09 | O15 | 179.9° | 180.0° |
| S10 | C11 | C13 | H6 | 170.2° | 172.6° |
| C07 | N08 | C09 | S10 | 2.7° | 0.1° |
| C07 | N08 | C09 | H5 | 180.0° | 180.0° |
| C07 | N08 | C09 | O15 | 179.5° | 180.0° |
| S10 | C09 | N08 | O15 | 177.8° | 180.0° |
| S10 | C09 | N08 | H5 | 177.3° | 180.0° |
| O15 | C09 | N08 | H5 | 0.5° | 0.0° |
| H1 | C01 | C03 | H3 | 1.2° | 0.3° |
| H2 | C02 | C03 | H3 | 1.0° | 0.3° |
