0WH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.33Å | 1.42Å | Aromatic |
| F | C20 | sing | 1.40Å | 1.36Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| N01 | C | sing | 1.37Å | 1.43Å | Aromatic |
| N01 | C01 | sing | 1.47Å | 1.40Å | |
| C02 | N01 | sing | 1.37Å | 1.37Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| F02 | C20 | sing | 1.40Å | 1.37Å | |
| N02 | C07 | sing | 1.40Å | 1.46Å | |
| C03 | C02 | doub | 1.36Å | 1.36Å | Aromatic |
| C03 | C21 | sing | 1.47Å | 1.45Å | Aromatic |
| N03 | C22 | sing | 1.38Å | 1.45Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N03 | HN0A | sing | 0.97Å | 1.00Å | |
| C04 | C03 | sing | 1.48Å | 1.48Å | |
| N04 | C23 | sing | 1.32Å | 1.30Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.49Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C06 | sing | 1.40Å | 1.46Å | Aromatic |
| C07 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
| C08 | N02 | sing | 1.47Å | 1.45Å | |
| C08 | C09 | sing | 1.54Å | 1.47Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C09 | C10 | sing | 1.51Å | 1.48Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | C04 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | O | doub | 1.21Å | 1.18Å | |
| C12 | N02 | sing | 1.35Å | 1.48Å | |
| C13 | C12 | sing | 1.51Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | sing | 1.38Å | 1.47Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | F01 | sing | 1.40Å | 1.28Å | |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| C21 | C | doub | 1.41Å | 1.32Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | N04 | doub | 1.33Å | 1.42Å | Aromatic |
| C23 | N | doub | 1.32Å | 1.37Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C08 | H191 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N01 | 129.9° | 134.1° |
| N | C | C21 | 120.8° | 118.5° |
| C | N | C23 | 119.3° | 120.7° |
| F | C20 | F02 | 108.1° | 109.5° |
| F | C20 | F01 | 111.8° | 109.5° |
| F | C20 | C18 | 110.5° | 109.5° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.4° | 109.4° |
| H01 | C01 | N01 | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | N01 | 109.5° | 109.5° |
| H01B | C01 | N01 | 109.5° | 109.5° |
| C | N01 | C01 | 125.9° | 124.8° |
| C | N01 | C02 | 106.8° | 110.3° |
| N01 | C | C21 | 109.4° | 107.4° |
| C01 | N01 | C02 | 127.3° | 124.8° |
| N01 | C02 | H02 | 125.5° | 125.2° |
| N01 | C02 | C03 | 109.1° | 109.6° |
| H02 | C02 | C03 | 125.5° | 125.1° |
| F02 | C20 | F01 | 108.8° | 109.5° |
| F02 | C20 | C18 | 108.4° | 109.5° |
| N02 | C07 | C06 | 132.0° | 129.1° |
| N02 | C07 | C10 | 107.1° | 111.6° |
| C07 | N02 | C08 | 109.4° | 110.0° |
| C07 | N02 | C12 | 123.6° | 125.0° |
| C02 | C03 | C21 | 107.8° | 106.5° |
| C02 | C03 | C04 | 121.6° | 126.8° |
| C21 | C03 | C04 | 130.5° | 126.8° |
| C03 | C21 | C | 107.0° | 106.2° |
| C03 | C21 | C22 | 133.9° | 135.0° |
| C22 | N03 | HN03 | 109.5° | 120.0° |
| C22 | N03 | HN0A | 109.4° | 120.0° |
| N03 | C22 | C21 | 122.7° | 120.8° |
| N03 | C22 | N04 | 117.6° | 120.8° |
| HN03 | N03 | HN0A | 109.5° | 120.0° |
| C03 | C04 | C05 | 118.8° | 120.2° |
| C03 | C04 | C11 | 121.3° | 120.2° |
| C23 | N04 | C22 | 121.0° | 121.0° |
| N04 | C23 | N | 120.1° | 122.7° |
| N04 | C23 | H23 | 119.9° | 118.6° |
| C04 | C05 | H05 | 120.0° | 119.9° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C05 | C04 | C11 | 119.7° | 119.6° |
| H05 | C05 | C06 | 120.0° | 120.0° |
| C05 | C06 | H06 | 120.2° | 119.8° |
| C05 | C06 | C07 | 119.5° | 120.5° |
| H06 | C06 | C07 | 120.3° | 119.7° |
| C06 | C07 | C10 | 120.5° | 119.3° |
| C07 | C10 | C09 | 108.0° | 108.6° |
| C07 | C10 | C11 | 120.4° | 120.6° |
| N02 | C08 | C09 | 106.9° | 105.3° |
| N02 | C08 | H08 | 110.1° | 110.2° |
| C08 | N02 | C12 | 126.7° | 125.0° |
| N02 | C08 | H191 | 110.1° | 110.3° |
| C09 | C08 | H08 | 110.1° | 110.3° |
| C08 | C09 | C10 | 107.3° | 104.6° |
| C08 | C09 | H09 | 110.0° | 110.4° |
| C09 | C08 | H191 | 110.1° | 110.3° |
| C08 | C09 | H20 | 110.0° | 110.4° |
| H08 | C08 | H191 | 109.5° | 110.3° |
| C10 | C09 | H09 | 110.0° | 110.4° |
| C09 | C10 | C11 | 131.5° | 130.8° |
| C10 | C09 | H20 | 110.0° | 110.4° |
| H09 | C09 | H20 | 109.5° | 110.5° |
| C10 | C11 | C04 | 119.7° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C04 | C11 | H11 | 120.2° | 120.0° |
| O | C12 | N02 | 119.1° | 120.0° |
| O | C12 | C13 | 120.8° | 120.0° |
| N02 | C12 | C13 | 120.1° | 120.0° |
| C12 | C13 | H13 | 108.0° | 109.5° |
| C12 | C13 | H13A | 108.0° | 109.5° |
| C12 | C13 | C14 | 115.3° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | C14 | 108.0° | 109.5° |
| H13A | C13 | C14 | 108.0° | 109.5° |
| C13 | C14 | C15 | 121.1° | 120.0° |
| C13 | C14 | C19 | 117.6° | 120.0° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C15 | C14 | C19 | 121.2° | 120.0° |
| H15 | C15 | C16 | 120.4° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| H16 | C16 | C17 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.1° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C17 | C18 | C20 | 121.9° | 120.0° |
| C18 | C19 | C14 | 119.6° | 120.0° |
| C18 | C19 | H19 | 120.2° | 119.9° |
| C19 | C18 | C20 | 118.2° | 120.0° |
| C14 | C19 | H19 | 120.2° | 120.0° |
| F01 | C20 | C18 | 109.1° | 109.5° |
| C | C21 | C22 | 119.1° | 118.7° |
| C21 | C22 | N04 | 119.7° | 118.3° |
| N | C23 | H23 | 119.9° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N01 | C21 | 179.8° | 179.7° |
| N | C | N01 | C01 | 0.0° | 0.0° |
| N | C | N01 | C02 | 179.9° | 180.0° |
| N | C | C21 | C03 | 179.3° | 179.8° |
| C | N | C23 | N04 | 0.2° | 0.7° |
| N | C | C21 | C22 | 0.2° | 0.2° |
| C | N | C23 | H23 | 179.8° | 179.7° |
| F | C20 | F02 | F01 | 121.6° | 120.0° |
| F | C20 | F02 | C18 | 119.8° | 120.0° |
| F | C20 | C18 | C17 | 20.2° | 0.0° |
| F | C20 | C18 | C19 | 158.8° | 179.7° |
| F | C20 | F01 | C18 | 122.6° | 120.0° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H01 | C01 | H01A | N01 | 120.0° | 120.0° |
| H01 | C01 | H01B | N01 | 120.0° | 120.0° |
| H01 | C01 | N01 | C | 180.0° | 90.0° |
| H01 | C01 | N01 | C02 | 0.2° | 90.0° |
| H01A | C01 | H01B | N01 | 120.0° | 120.1° |
| H01A | C01 | N01 | C | 60.0° | 150.0° |
| H01A | C01 | N01 | C02 | 120.2° | 30.0° |
| H01B | C01 | N01 | C | 60.0° | 30.0° |
| H01B | C01 | N01 | C02 | 119.8° | 150.1° |
| C | N01 | C01 | C02 | 179.8° | 180.0° |
| C | N01 | C02 | H02 | 179.0° | 180.0° |
| C | N01 | C02 | C03 | 0.9° | 0.0° |
| N01 | C | C21 | C03 | 0.9° | 0.4° |
| N01 | C | C21 | C22 | 180.0° | 179.9° |
| N01 | C | N | C23 | 179.7° | 179.9° |
| C01 | N01 | C02 | H02 | 0.8° | 0.0° |
| C01 | N01 | C02 | C03 | 179.3° | 180.0° |
| C01 | N01 | C | C21 | 179.8° | 179.7° |
| N01 | C02 | H02 | C03 | 180.0° | 179.9° |
| N01 | C02 | C03 | C21 | 1.5° | 0.2° |
| N01 | C02 | C03 | C04 | 178.0° | 180.0° |
| C02 | N01 | C | C21 | 0.0° | 0.3° |
| H02 | C02 | C03 | C21 | 178.5° | 179.7° |
| H02 | C02 | C03 | C04 | 2.0° | 0.0° |
| F02 | C20 | C18 | C17 | 138.5° | 120.0° |
| F02 | C20 | C18 | C19 | 40.4° | 59.8° |
| F02 | C20 | F01 | C18 | 118.1° | 120.0° |
| N02 | C07 | C06 | C05 | 175.3° | 180.0° |
| N02 | C07 | C06 | H06 | 4.7° | 0.0° |
| N02 | C07 | C06 | C10 | 172.9° | 180.0° |
| C07 | N02 | C08 | C12 | 174.0° | 179.8° |
| C07 | N02 | C08 | C09 | 11.2° | 0.0° |
| C07 | N02 | C08 | H08 | 130.8° | 118.9° |
| N02 | C07 | C10 | C09 | 3.7° | 0.0° |
| N02 | C07 | C10 | C11 | 176.8° | 180.0° |
| C07 | N02 | C12 | O | 4.3° | 180.0° |
| C07 | N02 | C12 | C13 | 174.7° | 0.0° |
| C07 | N02 | C08 | H191 | 108.4° | 119.0° |
| C02 | C03 | C21 | C04 | 176.1° | 179.8° |
| C02 | C03 | C04 | C05 | 115.8° | 129.9° |
| C02 | C03 | C04 | C11 | 59.3° | 50.1° |
| C02 | C03 | C21 | C | 1.5° | 0.4° |
| C02 | C03 | C21 | C22 | 179.7° | 180.0° |
| C03 | C21 | C22 | N03 | 0.7° | 0.0° |
| C21 | C03 | C04 | C05 | 59.8° | 50.3° |
| C21 | C03 | C04 | C11 | 125.1° | 129.7° |
| C03 | C21 | C | C22 | 179.1° | 179.6° |
| C03 | C21 | C22 | N04 | 179.1° | 180.0° |
| C22 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| N03 | C22 | N04 | C23 | 179.5° | 179.1° |
| N03 | C22 | C21 | C | 179.4° | 179.5° |
| N03 | C22 | C21 | N04 | 179.8° | 180.0° |
| HN03 | N03 | C22 | C21 | 179.8° | 0.0° |
| HN03 | N03 | C22 | N04 | 0.0° | 180.0° |
| HN0A | N03 | C22 | C21 | 59.8° | 180.0° |
| HN0A | N03 | C22 | N04 | 120.0° | 0.0° |
| C03 | C04 | C05 | C11 | 175.2° | 180.0° |
| C03 | C04 | C05 | H05 | 2.0° | 0.0° |
| C03 | C04 | C05 | C06 | 178.0° | 180.0° |
| C03 | C04 | C11 | C10 | 178.0° | 180.0° |
| C03 | C04 | C11 | H11 | 2.0° | 0.0° |
| C04 | C03 | C21 | C | 177.6° | 179.8° |
| C04 | C03 | C21 | C22 | 3.5° | 0.3° |
| C23 | N04 | C22 | C21 | 0.2° | 0.9° |
| N04 | C23 | N | H23 | 180.0° | 179.0° |
| C04 | C05 | H05 | C06 | 180.0° | 180.0° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C04 | C11 | C10 | 3.0° | 0.0° |
| C05 | C04 | C11 | H11 | 177.0° | 180.0° |
| H05 | C05 | C06 | H06 | 0.1° | 0.0° |
| H05 | C05 | C06 | C07 | 179.9° | 180.0° |
| H05 | C05 | C04 | C11 | 177.1° | 180.0° |
| C05 | C06 | H06 | C07 | 180.0° | 180.0° |
| C05 | C06 | C07 | C10 | 2.5° | 0.0° |
| C06 | C05 | C04 | C11 | 2.9° | 0.0° |
| H06 | C06 | C07 | C10 | 177.5° | 180.0° |
| C06 | C07 | N02 | C08 | 177.1° | 180.0° |
| C06 | C07 | C10 | C09 | 178.1° | 180.0° |
| C06 | C07 | C10 | C11 | 2.4° | 0.0° |
| C06 | C07 | N02 | C12 | 8.6° | 0.2° |
| C10 | C07 | N02 | C08 | 9.3° | 0.0° |
| C07 | C10 | C09 | C08 | 3.1° | 0.0° |
| C07 | C10 | C09 | C11 | 179.4° | 180.0° |
| C07 | C10 | C09 | H09 | 116.5° | 118.8° |
| C07 | C10 | C11 | C04 | 0.4° | 0.0° |
| C07 | C10 | C11 | H11 | 179.6° | 180.0° |
| C10 | C07 | N02 | C12 | 164.9° | 179.8° |
| C07 | C10 | C09 | H20 | 122.7° | 118.8° |
| N02 | C08 | C09 | H08 | 119.6° | 118.9° |
| N02 | C08 | C09 | H191 | 119.6° | 119.0° |
| N02 | C08 | H08 | H191 | 121.2° | 122.1° |
| N02 | C08 | C09 | C10 | 8.7° | 0.0° |
| N02 | C08 | C09 | H09 | 111.0° | 118.7° |
| C08 | N02 | C12 | O | 177.5° | 0.2° |
| C08 | N02 | C12 | C13 | 1.5° | 179.7° |
| N02 | C08 | C09 | H20 | 128.4° | 118.8° |
| C09 | C08 | H08 | H191 | 121.2° | 122.1° |
| C08 | C09 | C10 | H09 | 119.6° | 118.8° |
| C08 | C09 | C10 | H20 | 119.6° | 118.8° |
| C08 | C09 | H09 | H20 | 121.0° | 122.5° |
| C08 | C09 | C10 | C11 | 176.3° | 180.0° |
| C09 | C08 | N02 | C12 | 162.8° | 179.8° |
| H08 | C08 | C09 | C10 | 128.3° | 118.9° |
| H08 | C08 | C09 | H09 | 8.6° | 0.2° |
| H08 | C08 | N02 | C12 | 43.2° | 60.8° |
| H08 | C08 | C09 | H20 | 112.1° | 122.3° |
| C10 | C09 | H09 | H20 | 121.0° | 122.4° |
| C09 | C10 | C11 | C04 | 179.0° | 180.0° |
| C09 | C10 | C11 | H11 | 1.0° | 0.0° |
| C10 | C09 | C08 | H191 | 110.9° | 119.0° |
| H09 | C09 | C10 | C11 | 64.0° | 61.2° |
| H09 | C09 | C08 | H191 | 129.4° | 122.3° |
| C10 | C11 | C04 | H11 | 180.0° | 180.0° |
| C11 | C10 | C09 | H20 | 56.7° | 61.2° |
| O | C12 | N02 | C13 | 179.0° | 180.0° |
| O | C12 | C13 | H13 | 143.6° | 120.0° |
| O | C12 | C13 | H13A | 25.2° | 120.0° |
| O | C12 | C13 | C14 | 95.6° | 0.0° |
| N02 | C12 | C13 | H13 | 35.4° | 60.0° |
| N02 | C12 | C13 | H13A | 153.7° | 60.0° |
| N02 | C12 | C13 | C14 | 85.4° | 180.0° |
| C12 | N02 | C08 | H191 | 77.6° | 61.3° |
| C12 | C13 | H13 | H13A | 117.4° | 120.0° |
| C12 | C13 | H13 | C14 | 125.3° | 120.0° |
| C12 | C13 | H13A | C14 | 125.3° | 120.0° |
| C12 | C13 | C14 | C15 | 63.5° | 90.0° |
| C12 | C13 | C14 | C19 | 118.4° | 90.3° |
| H13 | C13 | H13A | C14 | 117.3° | 120.0° |
| H13 | C13 | C14 | C15 | 175.7° | 30.0° |
| H13 | C13 | C14 | C19 | 2.4° | 149.7° |
| H13A | C13 | C14 | C15 | 57.4° | 150.0° |
| H13A | C13 | C14 | C19 | 120.7° | 29.7° |
| C13 | C14 | C15 | C19 | 178.0° | 179.7° |
| C13 | C14 | C15 | H15 | 0.5° | 0.0° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C13 | C14 | C19 | C18 | 179.1° | 179.7° |
| C13 | C14 | C19 | H19 | 0.8° | 0.3° |
| C14 | C15 | H15 | C16 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 178.5° | 180.0° |
| C14 | C15 | C16 | C17 | 1.5° | 0.0° |
| C15 | C14 | C19 | C18 | 1.0° | 0.6° |
| C15 | C14 | C19 | H19 | 178.9° | 180.0° |
| H15 | C15 | C16 | H16 | 1.5° | 0.0° |
| H15 | C15 | C16 | C17 | 178.5° | 180.0° |
| H15 | C15 | C14 | C19 | 178.5° | 179.7° |
| C15 | C16 | H16 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C15 | C16 | C17 | H17 | 178.9° | 180.0° |
| C16 | C15 | C14 | C19 | 1.5° | 0.3° |
| H16 | C16 | C17 | C18 | 178.8° | 180.0° |
| H16 | C16 | C17 | H17 | 1.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.3° |
| C16 | C17 | C18 | C20 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 178.9° | 179.7° |
| C17 | C18 | C19 | C14 | 0.7° | 0.6° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C17 | C18 | C20 | F01 | 103.2° | 120.0° |
| H17 | C17 | C18 | C19 | 179.3° | 179.7° |
| H17 | C17 | C18 | C20 | 0.4° | 0.0° |
| C18 | C19 | C14 | H19 | 180.0° | 179.4° |
| C19 | C18 | C20 | F01 | 77.9° | 60.2° |
| C14 | C19 | C18 | C20 | 179.6° | 179.7° |
| H19 | C19 | C18 | C20 | 0.4° | 0.2° |
| C | C21 | C22 | N04 | 0.4° | 0.5° |
| C21 | C | N | C23 | 0.1° | 0.3° |
| C22 | N04 | C23 | N | 0.0° | 1.0° |
| C22 | N04 | C23 | H23 | 180.0° | 180.0° |
| H191 | C08 | C09 | H20 | 8.8° | 0.2° |
