QT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.46Å | |
| N15 | C14 | doub | 1.29Å | 1.45Å | |
| N16 | N15 | sing | 1.40Å | 1.40Å | |
| C17 | N16 | sing | 1.35Å | 1.45Å | |
| O18 | C17 | sing | 1.34Å | 1.41Å | |
| O19 | C17 | doub | 1.22Å | 1.19Å | |
| C14 | C13 | sing | 1.51Å | 1.58Å | |
| C20 | C13 | sing | 1.53Å | 1.54Å | |
| N09 | C08 | sing | 1.38Å | 1.45Å | |
| N21 | C08 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.32Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.31Å | Aromatic |
| N05 | C04 | sing | 1.39Å | 1.35Å | Aromatic |
| C24 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
| C07 | C24 | sing | 1.47Å | 1.46Å | Aromatic |
| N09 | C20 | sing | 1.47Å | 1.53Å | |
| C14 | O18 | sing | 1.35Å | 1.41Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 120.3° | 119.8° |
| F01 | C02 | C26 | 120.1° | 119.7° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C03 | C02 | C26 | 119.6° | 120.5° |
| C02 | C03 | H031 | 119.9° | 119.9° |
| C03 | C04 | N05 | 130.4° | 132.3° |
| C03 | C04 | C24 | 120.7° | 119.4° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| N05 | C06 | C07 | 109.0° | 108.4° |
| C06 | N05 | C04 | 110.2° | 110.4° |
| N05 | C06 | N23 | 131.3° | 133.2° |
| C06 | N05 | H051 | 124.9° | 124.7° |
| C06 | C07 | C08 | 117.8° | 118.8° |
| C07 | C06 | N23 | 119.7° | 118.4° |
| C06 | C07 | C24 | 105.8° | 106.6° |
| C07 | C08 | N09 | 122.3° | 120.7° |
| C07 | C08 | N21 | 118.8° | 118.4° |
| C08 | C07 | C24 | 136.3° | 134.6° |
| N09 | C10 | C11 | 117.3° | 109.6° |
| C10 | N09 | C08 | 119.8° | 111.0° |
| C10 | N09 | C20 | 111.5° | 111.2° |
| N09 | C10 | H102 | 107.5° | 109.4° |
| N09 | C10 | H101 | 107.5° | 109.4° |
| C10 | C11 | C12 | 114.5° | 109.3° |
| C10 | C11 | H112 | 108.2° | 109.6° |
| C10 | C11 | H111 | 108.2° | 109.5° |
| C11 | C10 | H102 | 107.5° | 109.4° |
| C11 | C10 | H101 | 107.5° | 109.5° |
| C11 | C12 | C13 | 111.6° | 109.1° |
| C11 | C12 | H122 | 109.0° | 109.5° |
| C11 | C12 | H121 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.2° | 109.4° |
| C12 | C11 | H111 | 108.2° | 109.4° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C12 | C13 | C20 | 112.4° | 109.3° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C13 | C12 | H122 | 108.9° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C14 | N15 | N16 | 108.4° | 107.9° |
| N15 | C14 | C13 | 126.7° | 125.4° |
| N15 | C14 | O18 | 107.6° | 109.3° |
| N15 | N16 | C17 | 107.6° | 106.7° |
| N15 | N16 | H161 | 126.2° | 126.7° |
| N16 | C17 | O18 | 108.2° | 107.3° |
| N16 | C17 | O19 | 126.1° | 126.4° |
| C17 | N16 | H161 | 126.2° | 126.6° |
| O18 | C17 | O19 | 125.7° | 126.3° |
| C17 | O18 | C14 | 108.3° | 108.9° |
| C14 | C13 | C20 | 108.9° | 109.5° |
| C13 | C14 | O18 | 125.6° | 125.4° |
| C14 | C13 | H131 | 107.2° | 109.5° |
| C13 | C20 | N09 | 115.4° | 109.5° |
| C20 | C13 | H131 | 107.8° | 109.5° |
| C13 | C20 | H201 | 108.0° | 109.5° |
| C13 | C20 | H202 | 108.0° | 109.4° |
| N09 | C08 | N21 | 118.9° | 120.8° |
| C08 | N09 | C20 | 117.7° | 111.0° |
| C08 | N21 | C22 | 121.4° | 120.9° |
| N21 | C22 | N23 | 122.0° | 122.6° |
| N21 | C22 | H221 | 119.0° | 118.7° |
| C22 | N23 | C06 | 120.4° | 120.8° |
| N23 | C22 | H221 | 119.0° | 118.7° |
| N05 | C04 | C24 | 108.9° | 108.3° |
| C04 | N05 | H051 | 124.9° | 124.9° |
| C04 | C24 | C25 | 119.2° | 120.0° |
| C04 | C24 | C07 | 106.1° | 106.3° |
| C24 | C25 | C26 | 120.0° | 119.9° |
| C25 | C24 | C07 | 134.7° | 133.7° |
| C24 | C25 | H251 | 120.0° | 120.1° |
| C25 | C26 | C02 | 120.4° | 120.2° |
| C26 | C25 | H251 | 120.0° | 120.1° |
| C25 | C26 | H261 | 119.8° | 119.9° |
| C02 | C26 | H261 | 119.8° | 119.9° |
| N09 | C20 | H201 | 108.0° | 109.5° |
| N09 | C20 | H202 | 108.0° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.6° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C26 | 179.8° | 179.8° |
| F01 | C02 | C03 | C04 | 179.9° | 179.9° |
| F01 | C02 | C26 | C25 | 179.8° | 179.7° |
| F01 | C02 | C03 | H031 | 0.1° | 0.0° |
| F01 | C02 | C26 | H261 | 0.3° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 179.9° | 180.0° |
| C02 | C03 | C04 | C24 | 0.0° | 0.0° |
| C03 | C02 | C26 | C25 | 0.4° | 0.5° |
| C03 | C02 | C26 | H261 | 179.5° | 179.7° |
| C03 | C04 | N05 | C06 | 179.9° | 180.0° |
| C03 | C04 | N05 | C24 | 179.9° | 179.9° |
| C03 | C04 | C24 | C25 | 0.1° | 0.0° |
| C04 | C03 | C02 | C26 | 0.3° | 0.3° |
| C03 | C04 | C24 | C07 | 180.0° | 180.0° |
| C03 | C04 | N05 | H051 | 0.1° | 0.0° |
| N05 | C06 | C07 | N23 | 179.6° | 179.9° |
| N05 | C06 | C07 | C08 | 180.0° | 180.0° |
| N05 | C06 | N23 | C22 | 179.8° | 179.9° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| C06 | N05 | C04 | C24 | 0.2° | 0.1° |
| N05 | C06 | C07 | C24 | 0.2° | 0.1° |
| C06 | C07 | C08 | C24 | 179.7° | 179.9° |
| C06 | C07 | C08 | N09 | 179.6° | 180.0° |
| C06 | C07 | C08 | N21 | 0.4° | 0.0° |
| C07 | C06 | N23 | C22 | 0.3° | 0.0° |
| C07 | C06 | N05 | C04 | 0.2° | 0.1° |
| C06 | C07 | C24 | C04 | 0.1° | 0.0° |
| C06 | C07 | C24 | C25 | 179.9° | 180.0° |
| C07 | C06 | N05 | H051 | 179.7° | 180.0° |
| C07 | C08 | N09 | C10 | 154.7° | 117.9° |
| C07 | C08 | N09 | N21 | 179.2° | 180.0° |
| C07 | C08 | N21 | C22 | 0.2° | 0.0° |
| C08 | C07 | C24 | C04 | 179.8° | 179.9° |
| C08 | C07 | C24 | C25 | 0.2° | 0.0° |
| C08 | C07 | C06 | N23 | 0.4° | 0.1° |
| C07 | C08 | N09 | C20 | 64.3° | 117.9° |
| N09 | C10 | C11 | H102 | 121.1° | 120.0° |
| N09 | C10 | C11 | H101 | 121.1° | 120.0° |
| N09 | C10 | C11 | C12 | 16.3° | 59.1° |
| C10 | N09 | C20 | C13 | 14.5° | 61.7° |
| C10 | N09 | C08 | C20 | 141.0° | 124.2° |
| C10 | N09 | C08 | N21 | 26.0° | 62.1° |
| N09 | C10 | C11 | H112 | 137.0° | 179.1° |
| N09 | C10 | C11 | H111 | 104.5° | 60.7° |
| N09 | C10 | H102 | H101 | 116.5° | 119.9° |
| C10 | N09 | C20 | H201 | 106.4° | 178.3° |
| C10 | N09 | C20 | H202 | 135.4° | 58.3° |
| C10 | C11 | C12 | H112 | 120.7° | 120.0° |
| C10 | C11 | C12 | H111 | 120.7° | 119.9° |
| C10 | C11 | C12 | C13 | 36.9° | 57.6° |
| C11 | C10 | N09 | C08 | 101.5° | 174.2° |
| C11 | C10 | N09 | C20 | 41.6° | 61.7° |
| C10 | C11 | C12 | H122 | 157.2° | 62.3° |
| C10 | C11 | C12 | H121 | 83.4° | 177.5° |
| C10 | C11 | H112 | H111 | 117.7° | 120.2° |
| C11 | C10 | H102 | H101 | 116.5° | 120.0° |
| C11 | C12 | C13 | H122 | 120.3° | 119.9° |
| C11 | C12 | C13 | H121 | 120.3° | 119.9° |
| C11 | C12 | C13 | C14 | 172.3° | 177.6° |
| C11 | C12 | C13 | C20 | 65.1° | 57.7° |
| C11 | C12 | C13 | H131 | 54.2° | 62.4° |
| C11 | C12 | H122 | H121 | 119.0° | 120.2° |
| C12 | C11 | H112 | H111 | 117.7° | 120.0° |
| C12 | C11 | C10 | H102 | 104.8° | 60.9° |
| C12 | C11 | C10 | H101 | 137.4° | 179.2° |
| C12 | C13 | C14 | N15 | 93.1° | 95.0° |
| C12 | C13 | C14 | C20 | 124.6° | 119.8° |
| C12 | C13 | C14 | H131 | 119.0° | 120.1° |
| C12 | C13 | C20 | H131 | 119.8° | 120.0° |
| C12 | C13 | C20 | N09 | 37.0° | 59.2° |
| C12 | C13 | C14 | O18 | 87.7° | 85.0° |
| C13 | C12 | H122 | H121 | 119.0° | 120.1° |
| C13 | C12 | C11 | H112 | 83.8° | 177.6° |
| C13 | C12 | C11 | H111 | 157.6° | 62.3° |
| C12 | C13 | C20 | H201 | 157.9° | 179.3° |
| C12 | C13 | C20 | H202 | 83.8° | 60.8° |
| C14 | N15 | N16 | C17 | 0.4° | 0.0° |
| N15 | C14 | O18 | C17 | 0.3° | 0.0° |
| N15 | C14 | C13 | O18 | 179.2° | 179.9° |
| N15 | C14 | C13 | C20 | 31.6° | 24.9° |
| N15 | C14 | C13 | H131 | 147.9° | 144.9° |
| C14 | N15 | N16 | H161 | 179.6° | 179.9° |
| N15 | N16 | C17 | H161 | 180.0° | 179.9° |
| N15 | N16 | C17 | O18 | 0.6° | 0.0° |
| N15 | N16 | C17 | O19 | 179.7° | 179.8° |
| N16 | N15 | C14 | C13 | 179.3° | 179.9° |
| N16 | N15 | C14 | O18 | 0.1° | 0.0° |
| N16 | C17 | O18 | O19 | 179.7° | 179.8° |
| N16 | C17 | O18 | C14 | 0.6° | 0.0° |
| C17 | O18 | C14 | C13 | 179.7° | 179.9° |
| O18 | C17 | N16 | H161 | 179.4° | 179.9° |
| O19 | C17 | O18 | C14 | 179.7° | 179.8° |
| O19 | C17 | N16 | H161 | 0.3° | 0.4° |
| C14 | C13 | C20 | H131 | 116.0° | 120.0° |
| C14 | C13 | C20 | N09 | 161.2° | 179.2° |
| C14 | C13 | C12 | H122 | 52.0° | 57.7° |
| C14 | C13 | C12 | H121 | 67.4° | 62.5° |
| C14 | C13 | C20 | H201 | 77.9° | 60.8° |
| C14 | C13 | C20 | H202 | 40.3° | 59.1° |
| C13 | C20 | N09 | C08 | 129.6° | 174.2° |
| C13 | C20 | N09 | H201 | 120.9° | 120.0° |
| C13 | C20 | N09 | H202 | 120.9° | 120.0° |
| C20 | C13 | C14 | O18 | 147.7° | 155.2° |
| C20 | C13 | C12 | H122 | 174.6° | 62.3° |
| C20 | C13 | C12 | H121 | 55.2° | 177.6° |
| C13 | C20 | H201 | H202 | 117.3° | 119.9° |
| N09 | C08 | N21 | C22 | 179.4° | 180.0° |
| N09 | C08 | C07 | C24 | 0.7° | 0.1° |
| C08 | N09 | C10 | H102 | 137.3° | 65.8° |
| C08 | N09 | C10 | H101 | 19.6° | 54.1° |
| C08 | N09 | C20 | H201 | 109.6° | 54.2° |
| C08 | N09 | C20 | H202 | 8.7° | 65.8° |
| C08 | N21 | C22 | N23 | 0.0° | 0.0° |
| N21 | C08 | C07 | C24 | 180.0° | 179.9° |
| N21 | C08 | N09 | C20 | 114.9° | 62.1° |
| C08 | N21 | C22 | H221 | 179.9° | 180.0° |
| N21 | C22 | N23 | H221 | 180.0° | 180.0° |
| N21 | C22 | N23 | C06 | 0.1° | 0.0° |
| N05 | C04 | C24 | C25 | 180.0° | 180.0° |
| C04 | N05 | C06 | N23 | 179.8° | 180.0° |
| N05 | C04 | C24 | C07 | 0.0° | 0.0° |
| N05 | C04 | C03 | H031 | 0.1° | 0.1° |
| C04 | C24 | C25 | C07 | 180.0° | 180.0° |
| C04 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C04 | C03 | H031 | 180.0° | 180.0° |
| C04 | C24 | C25 | H251 | 179.9° | 179.9° |
| C24 | C04 | N05 | H051 | 179.8° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.8° |
| C24 | C25 | C26 | C02 | 0.4° | 0.5° |
| C24 | C25 | C26 | H261 | 179.6° | 179.7° |
| C25 | C26 | C02 | H261 | 180.0° | 179.8° |
| C26 | C25 | C24 | C07 | 179.9° | 179.8° |
| C26 | C02 | C03 | H031 | 179.7° | 179.8° |
| C02 | C26 | C25 | H251 | 179.6° | 179.7° |
| N23 | C06 | C07 | C24 | 179.8° | 180.0° |
| C06 | N23 | C22 | H221 | 179.9° | 180.0° |
| N23 | C06 | N05 | H051 | 0.2° | 0.0° |
| C07 | C24 | C25 | H251 | 0.1° | 0.0° |
| N09 | C20 | C13 | H131 | 82.8° | 60.8° |
| C20 | N09 | C10 | H102 | 79.5° | 58.3° |
| C20 | N09 | C10 | H101 | 162.8° | 178.2° |
| N09 | C20 | H201 | H202 | 117.3° | 120.0° |
| O18 | C14 | C13 | H131 | 31.3° | 35.1° |
| H131 | C13 | C12 | H122 | 66.1° | 177.7° |
| H131 | C13 | C12 | H121 | 174.5° | 57.6° |
| H131 | C13 | C20 | H201 | 38.1° | 59.2° |
| H131 | C13 | C20 | H202 | 156.4° | 179.2° |
| H122 | C12 | C11 | H112 | 36.5° | 57.7° |
| H122 | C12 | C11 | H111 | 82.1° | 177.8° |
| H121 | C12 | C11 | H112 | 155.8° | 62.4° |
| H121 | C12 | C11 | H111 | 37.3° | 57.6° |
| H112 | C11 | C10 | H102 | 15.9° | 59.1° |
| H112 | C11 | C10 | H101 | 101.9° | 60.9° |
| H111 | C11 | C10 | H102 | 134.4° | 179.3° |
| H111 | C11 | C10 | H101 | 16.7° | 59.3° |
| H251 | C25 | C26 | H261 | 0.4° | 0.1° |
