8KQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C22 | doub | 1.22Å | 1.25Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.51Å | 1.56Å | |
| C20 | C08 | sing | 1.52Å | 1.52Å | |
| F26 | C02 | sing | 1.40Å | 1.33Å | |
| C22 | O23 | sing | 1.35Å | 1.27Å | |
| C22 | C21 | sing | 1.47Å | 1.53Å | |
| C21 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| N07 | C06 | sing | 1.39Å | 1.45Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.32Å | Aromatic |
| C18 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | F01 | sing | 1.40Å | 1.36Å | |
| C02 | F27 | sing | 1.40Å | 1.36Å | |
| N17 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | C11 | sing | 1.45Å | 1.42Å | Aromatic |
| C16 | C11 | doub | 1.42Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C22 | O23 | 120.7° | 120.0° |
| O24 | C22 | C21 | 118.0° | 120.0° |
| C20 | C19 | C18 | 112.3° | 108.6° |
| C19 | C20 | C08 | 111.6° | 109.7° |
| C19 | C20 | H201 | 108.9° | 109.0° |
| C19 | C20 | H202 | 108.9° | 109.6° |
| C20 | C19 | H192 | 108.8° | 109.7° |
| C20 | C19 | H191 | 108.8° | 109.6° |
| C19 | C18 | N17 | 128.5° | 126.5° |
| C19 | C18 | C10 | 122.3° | 123.7° |
| C18 | C19 | H192 | 108.7° | 109.9° |
| C18 | C19 | H191 | 108.7° | 109.3° |
| C20 | C08 | N07 | 108.4° | 109.4° |
| C20 | C08 | C09 | 111.0° | 109.6° |
| C08 | C20 | H201 | 109.0° | 109.5° |
| C08 | C20 | H202 | 108.9° | 109.5° |
| C20 | C08 | H081 | 108.8° | 109.5° |
| F26 | C02 | C03 | 106.7° | 109.5° |
| F26 | C02 | F01 | 108.9° | 109.5° |
| F26 | C02 | F27 | 105.9° | 109.5° |
| O23 | C22 | C21 | 121.3° | 120.0° |
| C22 | O23 | H1 | 109.5° | 117.0° |
| C22 | C21 | C25 | 118.3° | 120.2° |
| C22 | C21 | C06 | 120.7° | 120.2° |
| C25 | C21 | C06 | 120.9° | 119.6° |
| C21 | C25 | C03 | 119.3° | 119.9° |
| C21 | C25 | H251 | 120.4° | 120.1° |
| C21 | C06 | N07 | 118.3° | 120.2° |
| C21 | C06 | C05 | 119.8° | 119.6° |
| C25 | C03 | C02 | 119.6° | 119.8° |
| C25 | C03 | C04 | 119.9° | 120.4° |
| C03 | C25 | H251 | 120.3° | 120.1° |
| C08 | N07 | C06 | 122.5° | 120.1° |
| N07 | C08 | C09 | 110.5° | 109.4° |
| N07 | C08 | H081 | 109.5° | 109.5° |
| C08 | N07 | H071 | 106.1° | 119.9° |
| N07 | C06 | C05 | 121.9° | 120.1° |
| C06 | N07 | H071 | 106.1° | 120.0° |
| C08 | C09 | C10 | 111.9° | 108.6° |
| C09 | C08 | H081 | 108.5° | 109.4° |
| C08 | C09 | H091 | 108.9° | 109.6° |
| C08 | C09 | H092 | 108.9° | 109.6° |
| C06 | C05 | C04 | 119.5° | 120.1° |
| C06 | C05 | H051 | 120.2° | 120.0° |
| N17 | C18 | C10 | 109.2° | 109.8° |
| C18 | N17 | C16 | 109.7° | 109.8° |
| C18 | N17 | H171 | 125.1° | 125.1° |
| C18 | C10 | C09 | 121.1° | 124.4° |
| C18 | C10 | C11 | 106.2° | 107.1° |
| C02 | C03 | C04 | 120.5° | 119.8° |
| C03 | C02 | F01 | 111.9° | 109.5° |
| C03 | C02 | F27 | 113.9° | 109.4° |
| C03 | C04 | C05 | 120.6° | 120.4° |
| C03 | C04 | H041 | 119.7° | 119.8° |
| F01 | C02 | F27 | 109.2° | 109.5° |
| N17 | C16 | C11 | 109.1° | 107.3° |
| N17 | C16 | C15 | 129.4° | 132.1° |
| C16 | N17 | H171 | 125.1° | 125.1° |
| C05 | C04 | H041 | 119.7° | 119.8° |
| C04 | C05 | H051 | 120.3° | 119.9° |
| C09 | C10 | C11 | 132.7° | 128.5° |
| C10 | C09 | H091 | 108.9° | 109.6° |
| C10 | C09 | H092 | 108.9° | 109.6° |
| C10 | C11 | C16 | 105.8° | 106.0° |
| C10 | C11 | C12 | 134.9° | 132.7° |
| C11 | C16 | C15 | 121.5° | 120.6° |
| C16 | C11 | C12 | 119.2° | 121.3° |
| C16 | C15 | C14 | 119.3° | 116.9° |
| C16 | C15 | H151 | 120.4° | 121.6° |
| C11 | C12 | C13 | 119.2° | 116.8° |
| C11 | C12 | H121 | 120.4° | 121.6° |
| C15 | C14 | C13 | 119.2° | 122.3° |
| C14 | C15 | H151 | 120.4° | 121.5° |
| C15 | C14 | H141 | 120.4° | 118.9° |
| C12 | C13 | C14 | 121.6° | 122.1° |
| C12 | C13 | H131 | 119.2° | 118.9° |
| C13 | C12 | H121 | 120.4° | 121.6° |
| C14 | C13 | H131 | 119.2° | 119.0° |
| C13 | C14 | H141 | 120.4° | 118.9° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.8° |
| H192 | C19 | H191 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C22 | O23 | C21 | 179.8° | 180.0° |
| O24 | C22 | C21 | C25 | 16.5° | 174.2° |
| O24 | C22 | C21 | C06 | 165.3° | 5.6° |
| O24 | C22 | O23 | H1 | 0.0° | 0.1° |
| C20 | C19 | C18 | H192 | 120.5° | 119.9° |
| C20 | C19 | C18 | H191 | 120.4° | 119.6° |
| C19 | C20 | C08 | H201 | 120.3° | 119.6° |
| C19 | C20 | C08 | H202 | 120.3° | 120.3° |
| C19 | C20 | C08 | N07 | 174.4° | 170.3° |
| C19 | C20 | C08 | C09 | 64.0° | 69.7° |
| C20 | C19 | C18 | N17 | 166.7° | 163.1° |
| C20 | C19 | C18 | C10 | 14.7° | 16.4° |
| C19 | C20 | H201 | H202 | 119.0° | 119.8° |
| C19 | C20 | C08 | H081 | 55.4° | 50.3° |
| C20 | C19 | H192 | H191 | 118.7° | 120.5° |
| C18 | C19 | C20 | C08 | 45.6° | 49.8° |
| C19 | C18 | N17 | C10 | 178.8° | 179.6° |
| C19 | C18 | N17 | C16 | 179.6° | 179.9° |
| C19 | C18 | C10 | C09 | 0.8° | 0.4° |
| C19 | C18 | C10 | C11 | 179.0° | 179.9° |
| C18 | C19 | C20 | H201 | 165.9° | 70.1° |
| C18 | C19 | C20 | H202 | 74.8° | 170.1° |
| C18 | C19 | H192 | H191 | 118.7° | 120.2° |
| C19 | C18 | N17 | H171 | 0.4° | 0.5° |
| C20 | C08 | N07 | C09 | 121.9° | 120.1° |
| C20 | C08 | N07 | H081 | 118.6° | 120.0° |
| C20 | C08 | N07 | C06 | 143.8° | 85.0° |
| C20 | C08 | C09 | H081 | 119.6° | 120.0° |
| C20 | C08 | C09 | C10 | 48.0° | 49.4° |
| C08 | C20 | H201 | H202 | 119.0° | 120.1° |
| C20 | C08 | C09 | H091 | 168.3° | 70.3° |
| C20 | C08 | C09 | H092 | 72.4° | 169.2° |
| C08 | C20 | C19 | H192 | 166.0° | 169.9° |
| C08 | C20 | C19 | H191 | 74.9° | 69.5° |
| C20 | C08 | N07 | H071 | 22.0° | 95.0° |
| F26 | C02 | C03 | C25 | 98.2° | 60.0° |
| F26 | C02 | C03 | F01 | 119.0° | 120.0° |
| F26 | C02 | C03 | F27 | 116.5° | 120.0° |
| F26 | C02 | C03 | C04 | 79.6° | 120.0° |
| F26 | C02 | F01 | F27 | 115.2° | 120.0° |
| O23 | C22 | C21 | C25 | 163.3° | 5.9° |
| O23 | C22 | C21 | C06 | 14.9° | 174.4° |
| C22 | C21 | C25 | C06 | 178.2° | 179.8° |
| C22 | C21 | C25 | C03 | 178.5° | 179.7° |
| C22 | C21 | C06 | N07 | 1.8° | 0.2° |
| C22 | C21 | C06 | C05 | 179.4° | 179.7° |
| C22 | C21 | C25 | H251 | 1.5° | 0.2° |
| C21 | C22 | O23 | H1 | 179.8° | 180.0° |
| C21 | C25 | C03 | H251 | 180.0° | 179.9° |
| C25 | C21 | C06 | N07 | 180.0° | 180.0° |
| C25 | C21 | C06 | C05 | 1.3° | 0.0° |
| C21 | C25 | C03 | C02 | 179.0° | 180.0° |
| C21 | C25 | C03 | C04 | 1.2° | 0.0° |
| C06 | C21 | C25 | C03 | 0.3° | 0.1° |
| C21 | C06 | N07 | C08 | 166.6° | 174.3° |
| C21 | C06 | N07 | C05 | 178.8° | 180.0° |
| C21 | C06 | C05 | C04 | 0.7° | 0.0° |
| C21 | C06 | C05 | H051 | 179.4° | 180.0° |
| C06 | C21 | C25 | H251 | 179.7° | 180.0° |
| C21 | C06 | N07 | H071 | 44.8° | 5.6° |
| C25 | C03 | C02 | C04 | 177.7° | 180.0° |
| C25 | C03 | C02 | F01 | 20.9° | 179.9° |
| C25 | C03 | C02 | F27 | 145.4° | 60.0° |
| C25 | C03 | C04 | C05 | 1.8° | 0.0° |
| C25 | C03 | C04 | H041 | 178.2° | 179.9° |
| C08 | N07 | C06 | H071 | 121.8° | 179.9° |
| N07 | C08 | C09 | H081 | 120.1° | 120.0° |
| C08 | N07 | C06 | C05 | 12.2° | 5.7° |
| N07 | C08 | C09 | C10 | 168.3° | 169.4° |
| N07 | C08 | C20 | H201 | 54.1° | 70.1° |
| N07 | C08 | C20 | H202 | 65.3° | 50.0° |
| N07 | C08 | C09 | H091 | 71.3° | 49.7° |
| N07 | C08 | C09 | H092 | 48.0° | 70.9° |
| C06 | N07 | C08 | C09 | 94.3° | 154.9° |
| N07 | C06 | C05 | C04 | 179.4° | 180.0° |
| N07 | C06 | C05 | H051 | 0.6° | 0.0° |
| C06 | N07 | C08 | H081 | 25.2° | 35.0° |
| C08 | C09 | C10 | C18 | 17.3° | 16.1° |
| C08 | C09 | C10 | H091 | 120.4° | 119.7° |
| C08 | C09 | C10 | H092 | 120.4° | 119.7° |
| C08 | C09 | C10 | C11 | 162.3° | 163.5° |
| C09 | C08 | C20 | H201 | 175.7° | 49.9° |
| C09 | C08 | C20 | H202 | 56.3° | 169.9° |
| C08 | C09 | H091 | H092 | 118.9° | 120.4° |
| C09 | C08 | N07 | H071 | 143.9° | 25.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 179.1° | 179.9° |
| C05 | C06 | N07 | H071 | 134.0° | 174.3° |
| C18 | N17 | C16 | H171 | 180.0° | 179.6° |
| N17 | C18 | C10 | C09 | 179.7° | 180.0° |
| N17 | C18 | C10 | C11 | 0.0° | 0.3° |
| C18 | N17 | C16 | C11 | 1.2° | 0.2° |
| C18 | N17 | C16 | C15 | 179.7° | 179.9° |
| N17 | C18 | C19 | H192 | 46.2° | 43.2° |
| N17 | C18 | C19 | H191 | 72.9° | 77.3° |
| C10 | C18 | N17 | C16 | 0.8° | 0.3° |
| C18 | C10 | C09 | C11 | 179.6° | 179.7° |
| C18 | C10 | C11 | C16 | 0.7° | 0.2° |
| C18 | C10 | C11 | C12 | 178.6° | 179.8° |
| C18 | C10 | C09 | H091 | 137.7° | 103.6° |
| C18 | C10 | C09 | H092 | 103.0° | 135.9° |
| C10 | C18 | C19 | H192 | 135.1° | 136.4° |
| C10 | C18 | C19 | H191 | 105.8° | 103.1° |
| C10 | C18 | N17 | H171 | 179.2° | 179.9° |
| C03 | C02 | F01 | F27 | 127.1° | 120.0° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C04 | H041 | 0.4° | 0.1° |
| C02 | C03 | C25 | H251 | 1.0° | 0.1° |
| C04 | C03 | C02 | F01 | 161.4° | 0.1° |
| C04 | C03 | C02 | F27 | 36.9° | 120.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C04 | C03 | C25 | H251 | 178.8° | 179.9° |
| N17 | C16 | C11 | C10 | 1.1° | 0.0° |
| N17 | C16 | C11 | C15 | 179.2° | 179.9° |
| N17 | C16 | C11 | C12 | 179.5° | 180.0° |
| N17 | C16 | C15 | C14 | 180.0° | 180.0° |
| N17 | C16 | C15 | H151 | 0.0° | 0.1° |
| C09 | C10 | C11 | C16 | 179.7° | 179.9° |
| C09 | C10 | C11 | C12 | 1.7° | 0.1° |
| C10 | C09 | C08 | H081 | 71.6° | 70.6° |
| C10 | C09 | H091 | H092 | 118.9° | 120.5° |
| C10 | C11 | C16 | C12 | 178.4° | 179.9° |
| C10 | C11 | C16 | C15 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C10 | C09 | H091 | 41.9° | 76.8° |
| C11 | C10 | C09 | H092 | 77.3° | 43.8° |
| C10 | C11 | C12 | H121 | 0.5° | 0.1° |
| C11 | C16 | C15 | C14 | 1.0° | 0.1° |
| C16 | C11 | C12 | C13 | 1.8° | 0.1° |
| C11 | C16 | C15 | H151 | 179.0° | 180.0° |
| C16 | C11 | C12 | H121 | 178.2° | 180.0° |
| C11 | C16 | N17 | H171 | 178.8° | 179.8° |
| C15 | C16 | C11 | C12 | 1.3° | 0.1° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.1° | 0.0° |
| C16 | C15 | C14 | H141 | 178.9° | 180.0° |
| C15 | C16 | N17 | H171 | 0.3° | 0.3° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.9° | 0.1° |
| C11 | C12 | C13 | H131 | 178.1° | 180.0° |
| C15 | C14 | C13 | C12 | 1.6° | 0.1° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 178.4° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | H141 | 178.4° | 180.0° |
| C13 | C14 | C15 | H151 | 178.9° | 180.0° |
| C14 | C13 | C12 | H121 | 178.0° | 180.0° |
| H131 | C13 | C12 | H121 | 2.0° | 0.1° |
| H131 | C13 | C14 | H141 | 1.6° | 0.1° |
| H151 | C15 | C14 | H141 | 1.1° | 0.1° |
| H201 | C20 | C08 | H081 | 64.9° | 169.9° |
| H201 | C20 | C19 | H192 | 73.7° | 50.0° |
| H201 | C20 | C19 | H191 | 45.4° | 170.6° |
| H202 | C20 | C08 | H081 | 175.7° | 70.1° |
| H202 | C20 | C19 | H192 | 45.7° | 69.8° |
| H202 | C20 | C19 | H191 | 164.8° | 50.8° |
| H041 | C04 | C05 | H051 | 0.9° | 0.1° |
| H081 | C08 | C09 | H091 | 48.8° | 169.6° |
| H081 | C08 | C09 | H092 | 168.1° | 49.1° |
| H081 | C08 | N07 | H071 | 96.6° | 144.9° |
