OBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | S15 | sing | 1.61Å | 1.52Å | |
| F20 | S15 | sing | 1.61Å | 1.61Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| F18 | S15 | sing | 1.61Å | 1.57Å | |
| S15 | C14 | sing | 1.81Å | 1.76Å | |
| S15 | F19 | sing | 1.61Å | 1.57Å | |
| S15 | F17 | sing | 1.61Å | 1.50Å | |
| C21 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.43Å | |
| C09 | N10 | sing | 1.38Å | 1.41Å | |
| C09 | N08 | sing | 1.37Å | 1.36Å | Aromatic |
| C04 | N08 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | N05 | doub | 1.33Å | 1.40Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.38Å | Aromatic |
| N05 | C06 | sing | 1.34Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | S15 | F20 | 90.5° | 90.0° |
| F16 | S15 | F18 | 89.6° | 90.0° |
| F16 | S15 | C14 | 90.9° | 90.0° |
| F16 | S15 | F19 | 89.7° | 90.0° |
| F16 | S15 | F17 | 176.9° | NaN° |
| F20 | S15 | F18 | 88.1° | 90.0° |
| F20 | S15 | C14 | 91.1° | 90.0° |
| F20 | S15 | F19 | 177.8° | 180.0° |
| F20 | S15 | F17 | 90.6° | 90.0° |
| C01 | C02 | C23 | 120.9° | 119.8° |
| C01 | C02 | N03 | 117.1° | 119.8° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| F18 | S15 | C14 | 179.1° | 180.0° |
| F18 | S15 | F19 | 89.7° | 90.0° |
| F18 | S15 | F17 | 87.5° | 90.0° |
| C14 | S15 | F19 | 91.1° | 90.0° |
| C14 | S15 | F17 | 92.0° | 90.0° |
| S15 | C14 | C21 | 119.4° | 119.9° |
| S15 | C14 | C13 | 120.3° | 119.9° |
| F19 | S15 | F17 | 89.2° | 90.0° |
| C14 | C21 | C22 | 121.3° | 120.0° |
| C21 | C14 | C13 | 120.2° | 120.2° |
| C14 | C21 | H211 | 119.3° | 120.0° |
| C21 | C22 | C11 | 120.0° | 119.9° |
| C21 | C22 | H221 | 120.0° | 120.1° |
| C22 | C21 | H211 | 119.4° | 120.0° |
| C23 | C02 | N03 | 122.0° | 120.5° |
| C02 | C23 | C09 | 118.7° | 119.1° |
| C02 | C23 | H231 | 120.6° | 120.4° |
| C02 | N03 | C04 | 117.9° | 121.3° |
| C23 | C09 | N10 | 124.3° | 120.6° |
| C23 | C09 | N08 | 119.1° | 118.8° |
| C09 | C23 | H231 | 120.6° | 120.5° |
| C14 | C13 | C12 | 118.7° | 120.0° |
| C14 | C13 | H131 | 120.6° | 120.0° |
| C22 | C11 | C12 | 119.1° | 119.8° |
| C22 | C11 | N10 | 119.1° | 120.1° |
| C11 | C22 | H221 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.6° | 119.9° |
| C12 | C13 | H131 | 120.6° | 120.0° |
| C13 | C12 | H121 | 119.7° | 120.0° |
| N03 | C04 | N08 | 121.5° | 120.3° |
| N03 | C04 | N05 | 129.6° | 131.9° |
| C12 | C11 | N10 | 121.8° | 120.1° |
| C11 | C12 | H121 | 119.7° | 120.0° |
| C11 | N10 | C09 | 123.3° | 120.0° |
| C11 | N10 | H101 | 118.4° | 120.0° |
| N10 | C09 | N08 | 116.6° | 120.6° |
| C09 | N10 | H101 | 118.3° | 120.0° |
| C09 | N08 | C04 | 120.7° | 120.0° |
| C09 | N08 | C07 | 132.5° | 132.8° |
| N08 | C04 | N05 | 108.8° | 107.8° |
| C04 | N08 | C07 | 106.7° | 107.2° |
| C04 | N05 | C06 | 106.9° | 109.3° |
| N08 | C07 | C06 | 108.3° | 107.1° |
| N08 | C07 | H071 | 125.8° | 126.4° |
| N05 | C06 | C07 | 109.2° | 108.7° |
| N05 | C06 | H061 | 125.4° | 125.6° |
| C07 | C06 | H061 | 125.4° | 125.7° |
| C06 | C07 | H071 | 125.9° | 126.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | S15 | F20 | F18 | 89.6° | 90.0° |
| F16 | S15 | F20 | C14 | 91.0° | 90.0° |
| F16 | S15 | F20 | F19 | 93.0° | 73.0° |
| F16 | S15 | F20 | F17 | 177.0° | 180.0° |
| F16 | S15 | F18 | C14 | 126.4° | 32.5° |
| F16 | S15 | F18 | F19 | 89.7° | 90.0° |
| F16 | S15 | F18 | F17 | 178.9° | 180.0° |
| F16 | S15 | C14 | F19 | 89.7° | 90.0° |
| F16 | S15 | C14 | F17 | 178.9° | 180.0° |
| F16 | S15 | F19 | F17 | 177.1° | NaN° |
| F16 | S15 | C14 | C21 | 41.2° | 135.0° |
| F16 | S15 | C14 | C13 | 134.6° | 45.0° |
| F20 | S15 | F18 | C14 | 36.0° | 57.5° |
| F20 | S15 | F18 | F19 | 179.9° | 180.0° |
| F20 | S15 | F18 | F17 | 90.7° | 90.0° |
| F20 | S15 | C14 | F19 | 179.8° | 180.0° |
| F20 | S15 | C14 | F17 | 90.6° | 90.0° |
| F20 | S15 | F19 | F17 | 84.1° | 107.0° |
| F20 | S15 | C14 | C21 | 131.7° | 135.0° |
| F20 | S15 | C14 | C13 | 44.1° | 45.0° |
| C01 | C02 | C23 | N03 | 179.0° | 180.0° |
| C01 | C02 | C23 | C09 | 179.1° | 180.0° |
| C01 | C02 | N03 | C04 | 178.4° | 179.9° |
| C01 | C02 | C23 | H231 | 0.9° | 0.2° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| F18 | S15 | C14 | F19 | 143.9° | 122.5° |
| F18 | S15 | C14 | F17 | 54.7° | 147.5° |
| F18 | S15 | F19 | F17 | 87.5° | 90.0° |
| F18 | S15 | C14 | C21 | 167.6° | 167.5° |
| F18 | S15 | C14 | C13 | 8.2° | 12.5° |
| C14 | S15 | F19 | F17 | 92.0° | 90.0° |
| S15 | C14 | C21 | C13 | 175.8° | 180.0° |
| S15 | C14 | C21 | C22 | 179.3° | 179.4° |
| S15 | C14 | C13 | C12 | 178.8° | 180.0° |
| S15 | C14 | C13 | H131 | 1.2° | 0.3° |
| S15 | C14 | C21 | H211 | 0.7° | 0.0° |
| F19 | S15 | C14 | C21 | 48.5° | 45.0° |
| F19 | S15 | C14 | C13 | 135.7° | 135.0° |
| F17 | S15 | C14 | C21 | 137.7° | 45.0° |
| F17 | S15 | C14 | C13 | 46.5° | 135.0° |
| C14 | C21 | C22 | H211 | 180.0° | 179.4° |
| C14 | C21 | C22 | C11 | 2.4° | 0.8° |
| C21 | C14 | C13 | C12 | 3.0° | 0.0° |
| C21 | C14 | C13 | H131 | 177.0° | 179.7° |
| C14 | C21 | C22 | H221 | 177.6° | 179.7° |
| C22 | C21 | C14 | C13 | 3.5° | 0.6° |
| C21 | C22 | C11 | H221 | 180.0° | 179.4° |
| C21 | C22 | C11 | C12 | 0.9° | 0.5° |
| C21 | C22 | C11 | N10 | 179.8° | 180.0° |
| C02 | C23 | C09 | H231 | 180.0° | 179.8° |
| C23 | C02 | N03 | C04 | 0.6° | 0.0° |
| C02 | C23 | C09 | N10 | 179.9° | 179.7° |
| C02 | C23 | C09 | N08 | 1.2° | 0.2° |
| C23 | C02 | C01 | H011 | 179.0° | 90.0° |
| C23 | C02 | C01 | H012 | 59.0° | 150.0° |
| C23 | C02 | C01 | H013 | 61.0° | 30.0° |
| N03 | C02 | C23 | C09 | 0.1° | 0.0° |
| C02 | N03 | C04 | N08 | 2.7° | 0.3° |
| C02 | N03 | C04 | N05 | 178.7° | 179.6° |
| N03 | C02 | C23 | H231 | 179.9° | 179.8° |
| N03 | C02 | C01 | H011 | 0.0° | 90.0° |
| N03 | C02 | C01 | H012 | 120.0° | 30.0° |
| N03 | C02 | C01 | H013 | 120.0° | 150.0° |
| C23 | C09 | N10 | C11 | 21.5° | 120.9° |
| C23 | C09 | N10 | N08 | 178.7° | 179.9° |
| C23 | C09 | N08 | C04 | 3.4° | 0.5° |
| C23 | C09 | N08 | C07 | 178.2° | 179.8° |
| C23 | C09 | N10 | H101 | 158.5° | 59.2° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 1.5° | 0.4° |
| C13 | C14 | C21 | H211 | 176.5° | 180.0° |
| C14 | C13 | C12 | H121 | 178.5° | 179.8° |
| C22 | C11 | C12 | C13 | 0.5° | 0.1° |
| C22 | C11 | C12 | N10 | 179.3° | 179.5° |
| C22 | C11 | N10 | C09 | 142.4° | 172.5° |
| C11 | C22 | C21 | H211 | 177.6° | 179.7° |
| C22 | C11 | C12 | H121 | 179.5° | 180.0° |
| C22 | C11 | N10 | H101 | 37.6° | 7.4° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 179.8° | 179.4° |
| N03 | C04 | N08 | C09 | 4.2° | 0.6° |
| N03 | C04 | N08 | N05 | 176.8° | 179.4° |
| N03 | C04 | N08 | C07 | 179.8° | 180.0° |
| N03 | C04 | N05 | C06 | 179.1° | 179.8° |
| C12 | C11 | N10 | C09 | 38.3° | 8.0° |
| C11 | C12 | C13 | H131 | 178.4° | 180.0° |
| C12 | C11 | C22 | H221 | 179.1° | 180.0° |
| C12 | C11 | N10 | H101 | 141.8° | 172.0° |
| C11 | N10 | C09 | H101 | 180.0° | 179.9° |
| C11 | N10 | C09 | N08 | 159.8° | 59.0° |
| N10 | C11 | C22 | H221 | 0.3° | 0.6° |
| N10 | C11 | C12 | H121 | 0.2° | 0.5° |
| N10 | C09 | N08 | C04 | 177.9° | 179.4° |
| N10 | C09 | N08 | C07 | 3.1° | 0.1° |
| N10 | C09 | C23 | H231 | 0.1° | 0.1° |
| C09 | N08 | C04 | C07 | 176.0° | 179.5° |
| C09 | N08 | C04 | N05 | 179.0° | 180.0° |
| C09 | N08 | C07 | C06 | 177.6° | 179.4° |
| N08 | C09 | C23 | H231 | 178.7° | 180.0° |
| C09 | N08 | C07 | H071 | 2.4° | 0.1° |
| N08 | C09 | N10 | H101 | 20.2° | 120.9° |
| N08 | C04 | N05 | C06 | 2.6° | 0.9° |
| C04 | N08 | C07 | C06 | 2.3° | 0.0° |
| C04 | N08 | C07 | H071 | 177.7° | 179.5° |
| N05 | C04 | N08 | C07 | 3.0° | 0.6° |
| C04 | N05 | C06 | C07 | 1.2° | 0.9° |
| C04 | N05 | C06 | H061 | 178.8° | 179.1° |
| N08 | C07 | C06 | N05 | 0.6° | 0.5° |
| N08 | C07 | C06 | H071 | 180.0° | 179.5° |
| N08 | C07 | C06 | H061 | 179.4° | 179.5° |
| N05 | C06 | C07 | H061 | 180.0° | 180.0° |
| N05 | C06 | C07 | H071 | 179.3° | 180.0° |
| H131 | C13 | C12 | H121 | 1.6° | 0.1° |
| H221 | C22 | C21 | H211 | 2.4° | 0.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.6° | 0.0° |
