WQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C13 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.37Å | |
| C02 | C10 | sing | 1.51Å | 1.52Å | |
| C03 | N04 | sing | 1.34Å | 1.33Å | |
| C03 | O12 | doub | 1.21Å | 1.21Å | |
| N04 | C05 | sing | 1.40Å | 1.52Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.48Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | F11 | sing | 1.35Å | 1.35Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.26Å | |
| C13 | O15 | sing | 1.34Å | 1.27Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| N04 | H04 | sing | 0.97Å | 1.00Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C13 | 110.4° | 109.4° |
| C01 | C02 | C03 | 112.5° | 110.5° |
| C01 | C02 | C10 | 113.7° | 110.5° |
| C02 | C01 | H011 | 109.3° | 109.5° |
| C02 | C01 | H012 | 109.3° | 109.5° |
| C01 | C02 | H02 | 108.0° | 110.5° |
| C01 | C13 | O14 | 118.9° | 120.1° |
| C01 | C13 | O15 | 120.9° | 119.9° |
| C13 | C01 | H011 | 109.2° | 109.4° |
| C13 | C01 | H012 | 109.2° | 109.5° |
| C03 | C02 | C10 | 104.3° | 104.0° |
| C02 | C03 | N04 | 117.9° | 107.1° |
| C02 | C03 | O12 | 121.0° | 126.4° |
| C03 | C02 | H02 | 110.2° | 110.5° |
| C02 | C10 | C05 | 106.1° | 106.4° |
| C02 | C10 | C09 | 134.3° | 132.8° |
| C10 | C02 | H02 | 108.0° | 110.6° |
| N04 | C03 | O12 | 121.1° | 126.4° |
| C03 | N04 | C05 | 106.0° | 112.2° |
| C03 | N04 | H04 | 127.0° | 123.9° |
| N04 | C05 | C06 | 133.7° | 130.8° |
| N04 | C05 | C10 | 105.7° | 110.2° |
| C05 | N04 | H04 | 127.0° | 123.9° |
| C06 | C05 | C10 | 120.7° | 119.0° |
| C05 | C06 | C07 | 119.2° | 120.1° |
| C05 | C06 | H06 | 120.4° | 119.9° |
| C05 | C10 | C09 | 119.6° | 120.9° |
| C06 | C07 | C08 | 120.5° | 120.4° |
| C07 | C06 | H06 | 120.4° | 119.9° |
| C06 | C07 | H07 | 119.8° | 119.8° |
| C07 | C08 | C09 | 120.4° | 119.8° |
| C07 | C08 | F11 | 120.0° | 120.1° |
| C08 | C07 | H07 | 119.8° | 119.9° |
| C09 | C08 | F11 | 119.6° | 120.1° |
| C08 | C09 | C10 | 119.7° | 119.9° |
| C08 | C09 | H09 | 120.1° | 120.0° |
| C10 | C09 | H09 | 120.1° | 120.1° |
| O14 | C13 | O15 | 120.2° | 120.0° |
| C13 | O15 | H15 | 109.5° | 117.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C13 | H011 | 120.1° | 120.0° |
| C02 | C01 | C13 | H012 | 120.2° | 120.0° |
| C01 | C02 | C03 | C10 | 123.7° | 118.7° |
| C01 | C02 | C03 | H02 | 120.6° | 122.6° |
| C01 | C02 | C10 | H02 | 119.9° | 122.7° |
| C01 | C02 | C03 | N04 | 126.1° | 118.6° |
| C01 | C02 | C03 | O12 | 56.4° | 61.3° |
| C01 | C02 | C10 | C05 | 124.9° | 118.6° |
| C01 | C02 | C10 | C09 | 56.4° | 61.4° |
| C02 | C01 | C13 | O14 | 97.9° | 0.0° |
| C02 | C01 | C13 | O15 | 81.4° | 180.0° |
| C02 | C01 | H011 | H012 | 119.6° | 120.0° |
| C13 | C01 | C02 | C03 | 163.7° | 66.4° |
| C13 | C01 | C02 | C10 | 78.0° | 178.9° |
| C01 | C13 | O14 | O15 | 179.4° | 179.9° |
| C13 | C01 | H011 | H012 | 119.6° | 120.0° |
| C13 | C01 | C02 | H02 | 41.9° | 56.2° |
| C01 | C13 | O15 | H15 | 179.3° | 180.0° |
| C03 | C02 | C10 | H02 | 117.2° | 118.7° |
| C02 | C03 | N04 | O12 | 177.4° | 180.0° |
| C02 | C03 | N04 | C05 | 1.8° | 0.0° |
| C03 | C02 | C10 | C05 | 1.9° | 0.0° |
| C03 | C02 | C10 | C09 | 179.3° | 180.0° |
| C03 | C02 | C01 | H011 | 43.6° | 53.5° |
| C03 | C02 | C01 | H012 | 76.1° | 173.5° |
| C02 | C03 | N04 | H04 | 178.2° | 180.0° |
| C10 | C02 | C03 | N04 | 2.4° | 0.0° |
| C10 | C02 | C03 | O12 | 179.9° | 180.0° |
| C02 | C10 | C05 | N04 | 1.0° | 0.0° |
| C02 | C10 | C05 | C06 | 179.1° | 180.0° |
| C02 | C10 | C05 | C09 | 179.0° | 180.0° |
| C02 | C10 | C09 | C08 | 178.6° | 180.0° |
| C10 | C02 | C01 | H011 | 161.9° | 61.1° |
| C10 | C02 | C01 | H012 | 42.2° | 58.9° |
| C02 | C10 | C09 | H09 | 1.4° | 0.1° |
| C03 | N04 | C05 | H04 | 180.0° | 180.0° |
| C03 | N04 | C05 | C06 | 179.5° | 180.0° |
| C03 | N04 | C05 | C10 | 0.3° | 0.0° |
| N04 | C03 | C02 | H02 | 113.3° | 118.8° |
| O12 | C03 | N04 | C05 | 179.2° | 180.0° |
| O12 | C03 | C02 | H02 | 64.2° | 61.3° |
| O12 | C03 | N04 | H04 | 0.8° | 0.0° |
| N04 | C05 | C06 | C10 | 179.8° | 180.0° |
| N04 | C05 | C06 | C07 | 179.7° | 179.9° |
| N04 | C05 | C10 | C09 | 180.0° | 180.0° |
| N04 | C05 | C06 | H06 | 0.3° | 0.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.6° | 0.1° |
| C06 | C05 | C10 | C09 | 0.1° | 0.0° |
| C06 | C05 | N04 | H04 | 0.4° | 0.0° |
| C05 | C06 | C07 | H07 | 179.5° | 180.0° |
| C10 | C05 | C06 | C07 | 0.5° | 0.0° |
| C05 | C10 | C09 | C08 | 0.1° | 0.0° |
| C05 | C10 | C02 | H02 | 115.2° | 118.7° |
| C10 | C05 | N04 | H04 | 179.7° | 180.0° |
| C10 | C05 | C06 | H06 | 179.6° | 180.0° |
| C05 | C10 | C09 | H09 | 179.9° | 179.9° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.4° | 0.1° |
| C06 | C07 | C08 | F11 | 179.6° | 180.0° |
| C07 | C08 | C09 | F11 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C06 | H06 | 179.4° | 180.0° |
| C07 | C08 | C09 | H09 | 179.9° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C09 | C08 | C07 | H07 | 179.7° | 180.0° |
| F11 | C08 | C09 | C10 | 179.9° | 180.0° |
| F11 | C08 | C07 | H07 | 0.4° | 0.1° |
| F11 | C08 | C09 | H09 | 0.1° | 0.1° |
| C09 | C10 | C02 | H02 | 63.5° | 61.3° |
| O14 | C13 | C01 | H011 | 142.0° | 120.0° |
| O14 | C13 | C01 | H012 | 22.2° | 120.0° |
| O14 | C13 | O15 | H15 | 0.0° | 0.1° |
| O15 | C13 | C01 | H011 | 38.7° | 60.1° |
| O15 | C13 | C01 | H012 | 158.4° | 59.9° |
| H011 | C01 | C02 | H02 | 78.2° | 176.1° |
| H012 | C01 | C02 | H02 | 162.1° | 63.9° |
| H06 | C06 | C07 | H07 | 0.5° | 0.1° |
