QTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| N05 | C04 | sing | 1.49Å | 1.50Å | |
| C07 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.47Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| F14 | C11 | sing | 1.35Å | 1.32Å | |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.41Å | Aromatic |
| N17 | C16 | doub | 1.33Å | 1.37Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.36Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.38Å | 1.48Å | |
| C20 | N05 | sing | 1.49Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | sing | 1.54Å | 1.54Å | |
| C24 | C23 | sing | 1.54Å | 1.54Å | |
| C04 | C03 | sing | 1.55Å | 1.58Å | |
| F25 | C03 | sing | 1.40Å | 1.31Å | |
| C03 | C02 | sing | 1.51Å | 1.60Å | |
| O26 | C02 | sing | 1.34Å | 1.25Å | |
| C03 | C21 | sing | 1.53Å | 1.54Å | |
| C06 | N19 | sing | 1.33Å | 1.37Å | Aromatic |
| C07 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.53Å | 1.56Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 114.6° | 120.0° |
| O01 | C02 | O26 | 128.0° | 119.9° |
| C04 | N05 | C06 | 124.2° | 111.0° |
| C04 | N05 | C20 | 106.6° | 104.4° |
| N05 | C04 | C03 | 106.3° | 104.6° |
| N05 | C04 | H041 | 110.2° | 110.4° |
| N05 | C04 | H042 | 110.3° | 110.6° |
| C06 | C07 | C08 | 142.0° | 134.6° |
| C07 | C06 | N05 | 126.9° | 120.8° |
| C07 | C06 | N19 | 120.1° | 118.4° |
| C06 | C07 | C16 | 113.6° | 118.8° |
| C07 | C08 | C09 | 108.1° | 106.3° |
| C08 | C07 | C16 | 104.4° | 106.6° |
| C07 | C08 | C13 | 136.3° | 133.7° |
| C08 | C09 | C10 | 124.0° | 119.3° |
| C08 | C09 | N15 | 109.0° | 108.3° |
| C09 | C08 | C13 | 115.6° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.5° |
| C10 | C11 | F14 | 119.2° | 119.8° |
| C11 | C10 | C09 | 116.8° | 120.1° |
| C11 | C10 | H101 | 121.6° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.3° |
| C12 | C13 | C08 | 122.4° | 119.8° |
| C12 | C13 | H131 | 118.8° | 120.1° |
| C13 | C12 | H121 | 120.2° | 119.9° |
| C12 | C11 | F14 | 119.1° | 119.8° |
| C11 | C12 | H121 | 120.2° | 119.8° |
| C10 | C09 | N15 | 127.0° | 132.3° |
| C09 | C10 | H101 | 121.6° | 120.0° |
| C09 | N15 | C16 | 107.7° | 110.4° |
| C09 | N15 | H151 | 126.2° | 124.8° |
| N15 | C16 | N17 | 122.2° | 133.1° |
| N15 | C16 | C07 | 110.9° | 108.4° |
| C16 | N15 | H151 | 126.1° | 124.8° |
| C16 | N17 | C18 | 113.5° | 120.8° |
| N17 | C16 | C07 | 126.9° | 118.5° |
| N17 | C18 | N19 | 125.7° | 122.6° |
| N17 | C18 | H181 | 117.1° | 118.7° |
| C18 | N19 | C06 | 120.2° | 120.9° |
| N19 | C18 | H181 | 117.2° | 118.6° |
| C06 | N05 | C20 | 124.0° | 111.0° |
| N05 | C06 | N19 | 113.0° | 120.7° |
| N05 | C20 | C21 | 107.4° | 104.3° |
| N05 | C20 | H201 | 110.0° | 110.4° |
| N05 | C20 | H202 | 110.0° | 110.4° |
| C20 | C21 | C22 | 112.3° | 115.6° |
| C20 | C21 | C03 | 103.6° | 106.1° |
| C20 | C21 | C24 | 119.0° | 115.5° |
| C21 | C20 | H201 | 109.9° | 110.5° |
| C21 | C20 | H202 | 110.0° | 110.6° |
| C21 | C22 | C23 | 89.4° | 86.8° |
| C22 | C21 | C03 | 119.6° | 115.7° |
| C22 | C21 | C24 | 88.7° | 88.1° |
| C21 | C22 | H221 | 114.2° | 113.7° |
| C21 | C22 | H222 | 114.2° | 113.7° |
| C22 | C23 | C24 | 89.9° | 87.2° |
| C23 | C22 | H221 | 114.2° | 113.6° |
| C23 | C22 | H222 | 114.2° | 113.7° |
| C22 | C23 | H232 | 114.1° | 113.6° |
| C22 | C23 | H231 | 114.1° | 113.6° |
| C23 | C24 | C21 | 88.8° | 86.8° |
| C24 | C23 | H232 | 114.1° | 113.6° |
| C24 | C23 | H231 | 114.1° | 113.6° |
| C23 | C24 | H242 | 114.4° | 113.7° |
| C23 | C24 | H241 | 114.4° | 113.7° |
| C04 | C03 | F25 | 111.1° | 110.5° |
| C04 | C03 | C02 | 115.5° | 110.4° |
| C04 | C03 | C21 | 101.7° | 104.7° |
| C03 | C04 | H041 | 110.3° | 110.3° |
| C03 | C04 | H042 | 110.3° | 110.4° |
| F25 | C03 | C02 | 110.1° | 110.3° |
| F25 | C03 | C21 | 109.9° | 110.4° |
| C03 | C02 | O26 | 117.4° | 120.0° |
| C02 | C03 | C21 | 108.1° | 110.4° |
| C02 | O26 | H1 | 109.5° | 117.1° |
| C03 | C21 | C24 | 114.1° | 115.6° |
| C08 | C13 | H131 | 118.8° | 120.1° |
| C21 | C24 | H242 | 114.4° | 113.7° |
| C21 | C24 | H241 | 114.3° | 113.7° |
| H201 | C20 | H202 | 109.5° | 110.5° |
| H041 | C04 | H042 | 109.5° | 110.3° |
| H221 | C22 | H222 | 109.5° | 112.9° |
| H232 | C23 | H231 | 109.4° | 112.8° |
| H242 | C24 | H241 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 163.8° | 31.2° |
| O01 | C02 | C03 | F25 | 37.0° | 153.6° |
| O01 | C02 | C03 | O26 | 179.2° | 180.0° |
| O01 | C02 | C03 | C21 | 83.0° | 84.1° |
| O01 | C02 | O26 | H1 | 0.0° | 0.0° |
| C04 | N05 | C06 | C07 | 9.4° | 122.6° |
| C04 | N05 | C06 | C20 | 151.2° | 115.7° |
| C04 | N05 | C20 | C21 | 5.2° | 38.6° |
| N05 | C04 | C03 | H041 | 119.5° | 118.8° |
| N05 | C04 | C03 | H042 | 119.5° | 119.0° |
| N05 | C04 | C03 | F25 | 82.2° | 95.2° |
| N05 | C04 | C03 | C02 | 151.5° | 142.5° |
| N05 | C04 | C03 | C21 | 34.7° | 23.7° |
| C04 | N05 | C06 | N19 | 173.8° | 58.0° |
| C04 | N05 | C20 | H201 | 124.9° | 157.3° |
| C04 | N05 | C20 | H202 | 114.5° | 80.2° |
| N05 | C04 | H041 | H042 | 121.5° | 122.6° |
| C06 | C07 | C08 | C16 | 178.2° | 179.7° |
| C06 | C07 | C08 | C09 | 178.5° | 179.9° |
| C06 | C07 | C16 | N15 | 179.4° | 179.5° |
| C06 | C07 | C16 | N17 | 1.3° | 0.5° |
| C07 | C06 | N19 | C18 | 1.6° | 0.5° |
| C07 | C06 | N05 | N19 | 176.8° | 179.5° |
| C07 | C06 | N05 | C20 | 160.6° | 121.7° |
| C06 | C07 | C08 | C13 | 2.0° | 0.1° |
| C07 | C08 | C09 | C13 | 179.6° | 180.0° |
| C07 | C08 | C13 | C12 | 179.3° | 180.0° |
| C07 | C08 | C09 | C10 | 179.0° | 180.0° |
| C07 | C08 | C09 | N15 | 0.1° | 0.7° |
| C08 | C07 | C16 | N15 | 0.6° | 0.3° |
| C08 | C07 | C16 | N17 | 179.9° | 179.7° |
| C08 | C07 | C06 | N05 | 3.6° | 0.1° |
| C08 | C07 | C06 | N19 | 179.8° | 179.6° |
| C07 | C08 | C13 | H131 | 0.7° | 0.1° |
| C08 | C09 | C10 | C11 | 0.7° | 0.0° |
| C09 | C08 | C13 | C12 | 0.1° | 0.0° |
| C08 | C09 | C10 | N15 | 178.7° | 179.2° |
| C08 | C09 | N15 | C16 | 0.5° | 0.9° |
| C09 | C08 | C07 | C16 | 0.3° | 0.2° |
| C09 | C08 | C13 | H131 | 179.9° | 180.0° |
| C08 | C09 | C10 | H101 | 179.3° | 180.0° |
| C08 | C09 | N15 | H151 | 179.5° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | F14 | 179.7° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | N15 | 179.4° | 179.2° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | F14 | 179.9° | 180.0° |
| C12 | C13 | C08 | H131 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C11 | C12 | C13 | C08 | 0.3° | 0.0° |
| C11 | C12 | C13 | H131 | 179.7° | 179.9° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| F14 | C11 | C10 | C09 | 179.4° | 180.0° |
| F14 | C11 | C12 | H121 | 0.2° | 0.1° |
| F14 | C11 | C10 | H101 | 0.6° | 0.0° |
| C10 | C09 | N15 | C16 | 179.3° | 179.9° |
| C10 | C09 | C08 | C13 | 0.6° | 0.0° |
| C10 | C09 | N15 | H151 | 0.7° | 0.7° |
| C09 | N15 | C16 | H151 | 180.0° | 179.2° |
| C09 | N15 | C16 | N17 | 180.0° | 179.3° |
| C09 | N15 | C16 | C07 | 0.7° | 0.7° |
| N15 | C09 | C08 | C13 | 179.5° | 179.4° |
| N15 | C09 | C10 | H101 | 0.6° | 0.8° |
| N15 | C16 | N17 | C07 | 179.2° | 180.0° |
| N15 | C16 | N17 | C18 | 179.9° | 180.0° |
| C16 | N17 | C18 | N19 | 0.5° | 0.3° |
| C16 | N17 | C18 | H181 | 179.4° | 180.0° |
| N17 | C16 | N15 | H151 | 0.0° | 0.0° |
| N17 | C18 | N19 | H181 | 180.0° | 179.6° |
| N17 | C18 | N19 | C06 | 1.0° | 0.1° |
| C18 | N17 | C16 | C07 | 0.7° | 0.0° |
| C18 | N19 | C06 | N05 | 178.7° | 179.9° |
| C06 | N05 | C20 | C21 | 150.2° | 158.2° |
| C06 | N05 | C04 | C03 | 173.7° | 158.6° |
| N05 | C06 | C07 | C16 | 178.3° | 179.8° |
| C06 | N05 | C20 | H201 | 30.6° | 83.0° |
| C06 | N05 | C20 | H202 | 90.1° | 39.4° |
| C06 | N05 | C04 | H041 | 66.8° | 39.9° |
| C06 | N05 | C04 | H042 | 54.2° | 82.5° |
| N05 | C20 | C21 | H201 | 119.7° | 118.7° |
| N05 | C20 | C21 | H202 | 119.7° | 118.7° |
| N05 | C20 | C21 | C22 | 103.4° | 152.8° |
| C20 | N05 | C04 | C03 | 18.3° | 38.9° |
| N05 | C20 | C21 | C03 | 27.1° | 23.2° |
| C20 | N05 | C06 | N19 | 22.6° | 57.7° |
| N05 | C20 | C21 | C24 | 155.1° | 106.4° |
| N05 | C20 | H201 | H202 | 120.9° | 122.4° |
| C20 | N05 | C04 | H041 | 137.8° | 79.8° |
| C20 | N05 | C04 | H042 | 101.2° | 157.8° |
| C20 | C21 | C22 | C03 | 121.7° | 124.8° |
| C20 | C21 | C22 | C24 | 121.0° | 117.5° |
| C20 | C21 | C22 | C23 | 107.7° | 92.6° |
| C20 | C21 | C24 | C23 | 101.6° | 92.7° |
| C20 | C21 | C03 | C04 | 36.8° | 0.3° |
| C20 | C21 | C03 | F25 | 81.0° | 118.6° |
| C20 | C21 | C03 | C02 | 158.9° | 119.1° |
| C20 | C21 | C03 | C24 | 130.9° | 129.5° |
| C21 | C20 | H201 | H202 | 120.9° | 122.7° |
| C20 | C21 | C22 | H221 | 135.9° | 152.9° |
| C20 | C21 | C22 | H222 | 8.8° | 21.9° |
| C20 | C21 | C24 | H242 | 142.0° | 21.8° |
| C20 | C21 | C24 | H241 | 14.7° | 152.8° |
| C21 | C22 | C23 | H221 | 116.4° | 114.5° |
| C21 | C22 | C23 | H222 | 116.5° | 114.5° |
| C21 | C22 | C23 | C24 | 13.6° | 24.7° |
| C22 | C21 | C03 | C04 | 89.1° | 129.3° |
| C22 | C21 | C03 | F25 | 153.1° | 111.8° |
| C22 | C21 | C03 | C02 | 32.9° | 10.5° |
| C22 | C21 | C03 | C24 | 103.1° | 100.9° |
| C22 | C21 | C20 | H201 | 16.3° | 88.5° |
| C22 | C21 | C20 | H202 | 137.0° | 34.2° |
| C21 | C22 | H221 | H222 | 129.5° | 131.4° |
| C21 | C22 | C23 | H232 | 130.1° | 139.3° |
| C21 | C22 | C23 | H231 | 103.0° | 90.0° |
| C22 | C21 | C24 | H242 | 103.0° | 139.3° |
| C22 | C21 | C24 | H241 | 129.7° | 89.6° |
| C22 | C23 | C24 | H232 | 116.6° | 114.6° |
| C22 | C23 | C24 | H231 | 116.6° | 114.6° |
| C23 | C22 | C21 | C03 | 130.6° | 142.5° |
| C23 | C22 | H221 | H222 | 129.5° | 131.4° |
| C22 | C23 | H232 | H231 | 129.3° | 131.2° |
| C22 | C23 | C24 | H242 | 102.9° | 139.2° |
| C22 | C23 | C24 | H241 | 129.7° | 89.8° |
| C23 | C24 | C21 | C03 | 135.5° | 142.6° |
| C23 | C24 | C21 | H242 | 116.3° | 114.5° |
| C23 | C24 | C21 | H241 | 116.3° | 114.5° |
| C24 | C23 | C22 | H221 | 102.9° | 89.8° |
| C24 | C23 | C22 | H222 | 130.0° | 139.2° |
| C24 | C23 | H232 | H231 | 129.2° | 131.2° |
| C23 | C24 | H242 | H241 | 129.9° | 131.4° |
| C04 | C03 | F25 | C02 | 129.2° | 122.4° |
| C04 | C03 | F25 | C21 | 111.8° | 115.3° |
| C04 | C03 | C02 | C21 | 113.1° | 115.3° |
| C04 | C03 | C02 | O26 | 16.9° | 148.8° |
| C04 | C03 | C21 | C24 | 167.8° | 129.7° |
| C03 | C04 | H041 | H042 | 121.5° | 122.3° |
| F25 | C03 | C02 | C21 | 120.0° | 122.3° |
| F25 | C03 | C02 | O26 | 143.8° | 26.4° |
| F25 | C03 | C21 | C24 | 49.9° | 10.8° |
| F25 | C03 | C04 | H041 | 37.2° | 146.1° |
| F25 | C03 | C04 | H042 | 158.3° | 23.8° |
| C02 | C03 | C21 | C24 | 70.2° | 111.4° |
| C02 | C03 | C04 | H041 | 89.0° | 23.7° |
| C02 | C03 | C04 | H042 | 32.0° | 98.5° |
| C03 | C02 | O26 | H1 | 179.1° | 180.0° |
| O26 | C02 | C03 | C21 | 96.2° | 95.9° |
| C03 | C21 | C20 | H201 | 146.8° | 141.9° |
| C03 | C21 | C20 | H202 | 92.6° | 95.5° |
| C21 | C03 | C04 | H041 | 154.2° | 95.1° |
| C21 | C03 | C04 | H042 | 84.8° | 142.7° |
| C03 | C21 | C22 | H221 | 14.2° | 28.1° |
| C03 | C21 | C22 | H222 | 112.9° | 102.9° |
| C03 | C21 | C24 | H242 | 19.2° | 103.0° |
| C03 | C21 | C24 | H241 | 108.2° | 28.1° |
| N19 | C06 | C07 | C16 | 1.7° | 0.8° |
| C06 | N19 | C18 | H181 | 178.9° | 179.7° |
| C16 | C07 | C08 | C13 | 179.8° | 179.8° |
| C07 | C16 | N15 | H151 | 179.3° | 179.9° |
| C08 | C13 | C12 | H121 | 179.7° | 179.9° |
| C24 | C21 | C20 | H201 | 85.3° | 12.3° |
| C24 | C21 | C20 | H202 | 35.4° | 135.0° |
| C24 | C21 | C22 | H221 | 103.1° | 89.6° |
| C24 | C21 | C22 | H222 | 129.8° | 139.4° |
| C21 | C24 | C23 | H232 | 130.0° | 139.3° |
| C21 | C24 | C23 | H231 | 103.2° | 89.9° |
| C21 | C24 | H242 | H241 | 129.8° | 131.4° |
| H131 | C13 | C12 | H121 | 0.3° | 0.0° |
| H221 | C22 | C23 | H232 | 13.7° | 24.8° |
| H221 | C22 | C23 | H231 | 140.6° | 155.6° |
| H222 | C22 | C23 | H232 | 113.4° | 106.2° |
| H222 | C22 | C23 | H231 | 13.5° | 24.6° |
| H232 | C23 | C24 | H242 | 13.6° | 106.2° |
| H232 | C23 | C24 | H241 | 113.7° | 24.8° |
| H231 | C23 | C24 | H242 | 140.5° | 24.6° |
| H231 | C23 | C24 | H241 | 13.1° | 155.6° |
