XAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F19 | C17 | sing | 1.40Å | 1.36Å | |
| N25 | C24 | doub | 1.30Å | 1.35Å | Aromatic |
| N25 | C21 | sing | 1.36Å | 1.40Å | Aromatic |
| C24 | O23 | sing | 1.34Å | 1.32Å | Aromatic |
| C17 | F20 | sing | 1.40Å | 1.36Å | |
| C17 | F18 | sing | 1.40Å | 1.36Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C21 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| O23 | C22 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | C02 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.35Å | 1.34Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| N09 | C03 | sing | 1.38Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.47Å | 1.52Å | |
| C04 | O08 | doub | 1.22Å | 1.19Å | |
| C04 | O05 | sing | 1.35Å | 1.40Å | |
| O05 | C06 | sing | 1.45Å | 1.39Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F19 | C17 | F20 | 109.3° | 109.5° |
| F19 | C17 | F18 | 109.1° | 109.5° |
| F19 | C17 | C16 | 109.5° | 109.5° |
| C24 | N25 | C21 | 108.1° | 108.8° |
| N25 | C24 | O23 | 108.4° | 110.3° |
| N25 | C24 | H241 | 125.8° | 124.9° |
| N25 | C21 | C16 | 134.4° | 133.8° |
| N25 | C21 | C22 | 105.6° | 106.5° |
| C24 | O23 | C22 | 110.0° | 108.2° |
| O23 | C24 | H241 | 125.8° | 124.9° |
| F20 | C17 | F18 | 109.4° | 109.5° |
| F20 | C17 | C16 | 109.5° | 109.5° |
| F18 | C17 | C16 | 110.1° | 109.5° |
| C17 | C16 | C21 | 119.3° | 120.1° |
| C17 | C16 | C15 | 120.7° | 120.2° |
| C16 | C21 | C22 | 120.0° | 119.6° |
| C21 | C16 | C15 | 120.0° | 119.7° |
| C21 | C22 | O23 | 107.8° | 106.2° |
| C21 | C22 | C13 | 120.2° | 119.9° |
| O23 | C22 | C13 | 132.0° | 133.9° |
| C16 | C15 | C14 | 120.0° | 120.5° |
| C16 | C15 | H151 | 120.0° | 119.8° |
| C22 | C13 | C14 | 120.0° | 119.8° |
| C22 | C13 | C12 | 118.5° | 120.1° |
| C15 | C14 | C13 | 119.9° | 120.5° |
| C14 | C15 | H151 | 120.0° | 119.8° |
| C15 | C14 | H141 | 120.1° | 119.8° |
| C14 | C13 | C12 | 121.5° | 120.1° |
| C13 | C14 | H141 | 120.0° | 119.8° |
| C13 | C12 | C11 | 112.2° | 109.4° |
| C13 | C12 | H122 | 108.8° | 109.4° |
| C13 | C12 | H121 | 108.8° | 109.5° |
| C12 | C11 | C10 | 126.2° | 126.1° |
| C12 | C11 | C02 | 126.2° | 126.1° |
| C11 | C12 | H122 | 108.8° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.5° |
| C10 | C11 | C02 | 107.7° | 107.8° |
| C11 | C10 | N09 | 107.6° | 109.0° |
| C11 | C10 | H101 | 126.2° | 125.5° |
| C11 | C02 | C01 | 126.3° | 126.5° |
| C11 | C02 | C03 | 107.2° | 107.0° |
| C10 | N09 | C03 | 109.9° | 108.7° |
| N09 | C10 | H101 | 126.2° | 125.5° |
| C10 | N09 | H091 | 125.1° | 125.7° |
| C01 | C02 | C03 | 126.6° | 126.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C03 | N09 | 107.7° | 107.4° |
| C02 | C03 | C04 | 126.6° | 126.3° |
| N09 | C03 | C04 | 125.7° | 126.3° |
| C03 | N09 | H091 | 125.1° | 125.6° |
| C03 | C04 | O08 | 120.7° | 120.0° |
| C03 | C04 | O05 | 119.4° | 120.0° |
| O08 | C04 | O05 | 119.8° | 120.0° |
| C04 | O05 | C06 | 113.7° | 117.0° |
| O05 | C06 | C07 | 107.8° | 109.5° |
| O05 | C06 | H062 | 109.9° | 109.5° |
| O05 | C06 | H061 | 109.9° | 109.5° |
| C07 | C06 | H062 | 109.9° | 109.5° |
| C07 | C06 | H061 | 109.9° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.4° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H073 | C07 | H072 | 109.5° | 109.5° |
| H073 | C07 | H071 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F19 | C17 | F20 | F18 | 119.4° | 120.0° |
| F19 | C17 | F20 | C16 | 119.9° | 120.0° |
| F19 | C17 | F18 | C16 | 120.1° | 120.0° |
| F19 | C17 | C16 | C21 | 44.3° | 60.0° |
| F19 | C17 | C16 | C15 | 136.2° | 120.0° |
| N25 | C24 | O23 | H241 | 180.0° | 180.0° |
| C24 | N25 | C21 | C16 | 179.7° | 180.0° |
| C24 | N25 | C21 | C22 | 0.0° | 0.0° |
| N25 | C24 | O23 | C22 | 0.1° | 0.0° |
| C21 | N25 | C24 | O23 | 0.1° | 0.1° |
| N25 | C21 | C16 | C17 | 0.4° | 0.1° |
| N25 | C21 | C16 | C22 | 179.7° | 179.9° |
| N25 | C21 | C22 | O23 | 0.1° | 0.0° |
| N25 | C21 | C16 | C15 | 179.9° | 180.0° |
| N25 | C21 | C22 | C13 | 179.9° | 179.7° |
| C21 | N25 | C24 | H241 | 179.9° | 180.0° |
| C24 | O23 | C22 | C21 | 0.2° | 0.0° |
| C24 | O23 | C22 | C13 | 179.9° | 179.7° |
| F20 | C17 | F18 | C16 | 120.3° | 120.0° |
| F20 | C17 | C16 | C21 | 75.5° | 180.0° |
| F20 | C17 | C16 | C15 | 104.0° | 0.0° |
| F18 | C17 | C16 | C21 | 164.3° | 60.1° |
| F18 | C17 | C16 | C15 | 16.2° | 120.0° |
| C17 | C16 | C21 | C15 | 179.5° | 180.0° |
| C17 | C16 | C21 | C22 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 179.8° | 180.0° |
| C17 | C16 | C15 | H151 | 0.2° | 0.2° |
| C16 | C21 | C22 | O23 | 179.6° | 180.0° |
| C16 | C21 | C22 | C13 | 0.3° | 0.2° |
| C21 | C16 | C15 | C14 | 0.4° | 0.1° |
| C21 | C16 | C15 | H151 | 179.6° | 179.7° |
| C21 | C22 | O23 | C13 | 180.0° | 179.7° |
| C22 | C21 | C16 | C15 | 0.5° | 0.0° |
| C21 | C22 | C13 | C14 | 0.1° | 0.5° |
| C21 | C22 | C13 | C12 | 179.9° | 180.0° |
| O23 | C22 | C13 | C14 | 179.9° | 179.9° |
| O23 | C22 | C13 | C12 | 0.0° | 0.4° |
| C22 | O23 | C24 | H241 | 179.9° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.1° | 0.2° |
| C16 | C15 | C14 | H141 | 179.9° | 179.8° |
| C22 | C13 | C14 | C15 | 0.1° | 0.5° |
| C22 | C13 | C14 | C12 | 179.9° | 179.5° |
| C22 | C13 | C12 | C11 | 173.8° | 85.0° |
| C22 | C13 | C12 | H122 | 65.8° | 35.0° |
| C22 | C13 | C12 | H121 | 53.3° | 155.0° |
| C22 | C13 | C14 | H141 | 179.9° | 179.5° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 6.4° | 95.5° |
| C14 | C13 | C12 | H122 | 114.0° | 144.5° |
| C14 | C13 | C12 | H121 | 126.8° | 24.5° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C13 | C12 | C11 | H122 | 120.4° | 119.9° |
| C13 | C12 | C11 | H121 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 92.9° | 95.1° |
| C13 | C12 | C11 | C02 | 87.3° | 85.0° |
| C13 | C12 | H122 | H121 | 118.8° | 120.0° |
| C12 | C13 | C14 | H141 | 0.2° | 0.0° |
| C12 | C11 | C10 | C02 | 179.8° | 179.9° |
| C12 | C11 | C10 | N09 | 179.8° | 179.9° |
| C12 | C11 | C02 | C01 | 0.1° | 0.2° |
| C12 | C11 | C02 | C03 | 179.7° | 179.8° |
| C12 | C11 | C10 | H101 | 0.1° | 0.2° |
| C11 | C12 | H122 | H121 | 118.7° | 120.0° |
| C11 | C10 | N09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C02 | C01 | 179.9° | 179.9° |
| C10 | C11 | C02 | C03 | 0.1° | 0.2° |
| C11 | C10 | N09 | C03 | 0.1° | 0.3° |
| C10 | C11 | C12 | H122 | 27.5° | 24.9° |
| C10 | C11 | C12 | H121 | 146.6° | 145.0° |
| C11 | C10 | N09 | H091 | 179.9° | 179.7° |
| C02 | C11 | C10 | N09 | 0.0° | 0.0° |
| C11 | C02 | C01 | C03 | 179.8° | 179.6° |
| C11 | C02 | C03 | N09 | 0.1° | 0.4° |
| C11 | C02 | C03 | C04 | 179.4° | 179.7° |
| C02 | C11 | C10 | H101 | 179.9° | 179.7° |
| C02 | C11 | C12 | H122 | 152.2° | 155.0° |
| C02 | C11 | C12 | H121 | 33.1° | 34.9° |
| C11 | C02 | C01 | H013 | 90.1° | 89.5° |
| C11 | C02 | C01 | H012 | 149.9° | 30.4° |
| C11 | C02 | C01 | H011 | 29.9° | 150.4° |
| C10 | N09 | C03 | C02 | 0.2° | 0.4° |
| C10 | N09 | C03 | H091 | 180.0° | 180.0° |
| C10 | N09 | C03 | C04 | 179.4° | 179.7° |
| C01 | C02 | C03 | N09 | 179.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C03 | N09 | C04 | 179.6° | 179.9° |
| C02 | C03 | C04 | O08 | 0.4° | 0.0° |
| C02 | C03 | C04 | O05 | 178.8° | 180.0° |
| C03 | C02 | C01 | H013 | 90.1° | 90.1° |
| C03 | C02 | C01 | H012 | 29.9° | 150.0° |
| C03 | C02 | C01 | H011 | 149.9° | 30.0° |
| C02 | C03 | N09 | H091 | 179.8° | 179.6° |
| N09 | C03 | C04 | O08 | 179.9° | 179.9° |
| N09 | C03 | C04 | O05 | 0.7° | 0.0° |
| C03 | N09 | C10 | H101 | 179.8° | 180.0° |
| C03 | C04 | O08 | O05 | 179.2° | 179.9° |
| C03 | C04 | O05 | C06 | 89.0° | 180.0° |
| C04 | C03 | N09 | H091 | 0.6° | 0.4° |
| O08 | C04 | O05 | C06 | 90.2° | 0.1° |
| C04 | O05 | C06 | C07 | 97.6° | 180.0° |
| C04 | O05 | C06 | H062 | 142.7° | 60.0° |
| C04 | O05 | C06 | H061 | 22.2° | 59.9° |
| O05 | C06 | C07 | H062 | 119.7° | 120.0° |
| O05 | C06 | C07 | H061 | 119.7° | 120.0° |
| O05 | C06 | H062 | H061 | 120.8° | 120.0° |
| O05 | C06 | C07 | H073 | 180.0° | 60.0° |
| O05 | C06 | C07 | H072 | 60.0° | 60.0° |
| O05 | C06 | C07 | H071 | 60.0° | 180.0° |
| C07 | C06 | H062 | H061 | 120.8° | 120.0° |
| C06 | C07 | H073 | H072 | 120.0° | 120.0° |
| C06 | C07 | H073 | H071 | 120.0° | 120.0° |
| C06 | C07 | H072 | H071 | 120.0° | 120.0° |
| H101 | C10 | N09 | H091 | 0.2° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |
| H062 | C06 | C07 | H073 | 60.3° | 60.1° |
| H062 | C06 | C07 | H072 | 179.7° | 180.0° |
| H062 | C06 | C07 | H071 | 59.8° | 60.0° |
| H061 | C06 | C07 | H073 | 60.3° | 180.0° |
| H061 | C06 | C07 | H072 | 59.7° | 60.0° |
| H061 | C06 | C07 | H071 | 179.7° | 60.0° |
| H073 | C07 | H072 | H071 | 120.0° | 120.0° |
