KRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.45Å | |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.48Å | |
| C13 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C15 | N17 | sing | 1.35Å | 1.38Å | |
| N17 | C18 | sing | 1.46Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C23 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | N21 | sing | 1.47Å | 1.46Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| N21 | C24 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | F26 | sing | 1.40Å | 1.36Å | |
| C25 | F27 | sing | 1.40Å | 1.37Å | |
| C25 | F28 | sing | 1.40Å | 1.38Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 108.1° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.4° |
| O2 | C1 | H12C | 109.5° | 109.4° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 118.4° | 120.0° |
| O2 | C3 | C8 | 121.7° | 120.0° |
| C4 | C3 | C8 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.2° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C3 | C8 | C7 | 121.5° | 119.9° |
| C3 | C8 | H8 | 119.3° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.2° |
| C5 | C4 | H4 | 120.4° | 119.9° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | C8 | 118.2° | 119.8° |
| C6 | C7 | C9 | 122.2° | 120.1° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C8 | C7 | C9 | 119.5° | 120.1° |
| C7 | C8 | H8 | 119.3° | 120.1° |
| C7 | C9 | C10 | 121.7° | 119.6° |
| C7 | C9 | N14 | 114.9° | 119.6° |
| C10 | C9 | N14 | 123.3° | 120.8° |
| C9 | C10 | C11 | 119.3° | 119.2° |
| C9 | C10 | H10 | 120.3° | 120.4° |
| C9 | N14 | C13 | 116.3° | 121.8° |
| C10 | C11 | C12 | 118.2° | 118.4° |
| C11 | C10 | H10 | 120.4° | 120.4° |
| C10 | C11 | H11 | 120.9° | 120.8° |
| C11 | C12 | C13 | 118.5° | 119.1° |
| C11 | C12 | C15 | 121.6° | 120.4° |
| C12 | C11 | H11 | 120.9° | 120.8° |
| C13 | C12 | C15 | 119.8° | 120.5° |
| C12 | C13 | N14 | 124.4° | 120.6° |
| C12 | C13 | H13 | 117.8° | 119.7° |
| C12 | C15 | O16 | 121.1° | 120.0° |
| C12 | C15 | N17 | 113.6° | 120.0° |
| N14 | C13 | H13 | 117.8° | 119.7° |
| O16 | C15 | N17 | 125.4° | 120.0° |
| C15 | N17 | C18 | 120.0° | 120.0° |
| C15 | N17 | H17 | 120.0° | 120.0° |
| N17 | C18 | C19 | 107.9° | 109.5° |
| N17 | C18 | C23 | 110.1° | 109.6° |
| C18 | N17 | H17 | 120.0° | 120.0° |
| N17 | C18 | H18 | 110.4° | 109.5° |
| C19 | C18 | C23 | 109.9° | 109.2° |
| C18 | C19 | C20 | 109.8° | 109.3° |
| C19 | C18 | H18 | 109.3° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C18 | C23 | C22 | 110.6° | 109.3° |
| C23 | C18 | H18 | 109.3° | 109.6° |
| C18 | C23 | H231 | 109.2° | 109.5° |
| C18 | C23 | H232 | 109.2° | 109.5° |
| C19 | C20 | N21 | 107.8° | 109.6° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C19 | C20 | H201 | 109.9° | 109.5° |
| C19 | C20 | H202 | 109.9° | 109.5° |
| C20 | N21 | C22 | 106.0° | 111.2° |
| C20 | N21 | C24 | 105.3° | 111.0° |
| N21 | C20 | H201 | 109.9° | 109.4° |
| N21 | C20 | H202 | 109.9° | 109.5° |
| C22 | N21 | C24 | 110.6° | 111.0° |
| N21 | C22 | C23 | 109.4° | 109.5° |
| N21 | C22 | H221 | 109.5° | 109.5° |
| N21 | C22 | H222 | 109.5° | 109.5° |
| N21 | C24 | C25 | 111.8° | 109.5° |
| N21 | C24 | H241 | 108.9° | 109.5° |
| N21 | C24 | H242 | 108.9° | 109.5° |
| C22 | C23 | H231 | 109.2° | 109.5° |
| C22 | C23 | H232 | 109.2° | 109.5° |
| C23 | C22 | H221 | 109.5° | 109.5° |
| C23 | C22 | H222 | 109.5° | 109.4° |
| C24 | C25 | F26 | 107.2° | 109.5° |
| C24 | C25 | F27 | 111.8° | 109.5° |
| C24 | C25 | F28 | 112.8° | 109.5° |
| C25 | C24 | H241 | 108.9° | 109.4° |
| C25 | C24 | H242 | 108.9° | 109.4° |
| F26 | C25 | F27 | 106.2° | 109.5° |
| F26 | C25 | F28 | 108.7° | 109.5° |
| F27 | C25 | F28 | 109.8° | 109.4° |
| H11C | C1 | H12C | 109.4° | 109.6° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.6° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 158.6° | 0.0° |
| C1 | O2 | C3 | C8 | 22.3° | 179.7° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 179.1° | 179.7° |
| O2 | C3 | C4 | C5 | 179.7° | 180.0° |
| O2 | C3 | C8 | C7 | 179.8° | 179.7° |
| C3 | O2 | C1 | H11C | 180.0° | 180.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.3° | 0.0° |
| O2 | C3 | C8 | H8 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C8 | C7 | 1.2° | 0.6° |
| C4 | C3 | C8 | H8 | 178.8° | 179.7° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C8 | C3 | C4 | C5 | 0.6° | 0.3° |
| C3 | C8 | C7 | C6 | 0.6° | 0.5° |
| C3 | C8 | C7 | H8 | 180.0° | 179.8° |
| C3 | C8 | C7 | C9 | 175.6° | 179.7° |
| C8 | C3 | C4 | H4 | 179.4° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.2° | 0.1° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.3° |
| C5 | C6 | C7 | C9 | 176.6° | 180.0° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 176.1° | 179.7° |
| C6 | C7 | C9 | C10 | 15.2° | 5.0° |
| C6 | C7 | C9 | N14 | 167.6° | 175.3° |
| C6 | C7 | C8 | H8 | 179.4° | 179.7° |
| C7 | C6 | C5 | H5 | 178.8° | 180.0° |
| C8 | C7 | C9 | C10 | 160.8° | 174.8° |
| C8 | C7 | C9 | N14 | 16.5° | 5.0° |
| C8 | C7 | C6 | H6 | 179.4° | 179.8° |
| C7 | C9 | C10 | N14 | 177.0° | 179.7° |
| C7 | C9 | C10 | C11 | 177.1° | 180.0° |
| C7 | C9 | N14 | C13 | 177.5° | 179.7° |
| C9 | C7 | C8 | H8 | 4.4° | 0.0° |
| C9 | C7 | C6 | H6 | 3.4° | 0.0° |
| C7 | C9 | C10 | H10 | 2.9° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | N14 | C13 | 0.3° | 0.6° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| N14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | N14 | C13 | C12 | 0.4° | 0.6° |
| N14 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | N14 | C13 | H13 | 179.6° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | C15 | 179.8° | 180.0° |
| C11 | C12 | C13 | C15 | 179.9° | 180.0° |
| C11 | C12 | C13 | N14 | 0.4° | 0.3° |
| C11 | C12 | C15 | O16 | 142.3° | 0.0° |
| C11 | C12 | C15 | N17 | 38.4° | 180.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C13 | N14 | H13 | 180.0° | 179.6° |
| C13 | C12 | C15 | O16 | 37.8° | 180.0° |
| C13 | C12 | C15 | N17 | 141.6° | 0.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C15 | C12 | C13 | N14 | 179.6° | 179.7° |
| C12 | C15 | O16 | N17 | 179.3° | 180.0° |
| C12 | C15 | N17 | C18 | 174.4° | 180.0° |
| C15 | C12 | C11 | H11 | 0.2° | 0.0° |
| C15 | C12 | C13 | H13 | 0.4° | 0.1° |
| C12 | C15 | N17 | H17 | 5.6° | 0.1° |
| O16 | C15 | N17 | C18 | 6.2° | 0.1° |
| O16 | C15 | N17 | H17 | 173.8° | 179.9° |
| C15 | N17 | C18 | H17 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 98.4° | 155.0° |
| C15 | N17 | C18 | C23 | 141.7° | 85.3° |
| C15 | N17 | C18 | H18 | 21.0° | 34.9° |
| N17 | C18 | C19 | C23 | 120.0° | 119.9° |
| N17 | C18 | C19 | H18 | 120.0° | 120.1° |
| N17 | C18 | C23 | H18 | 121.4° | 120.2° |
| N17 | C18 | C19 | C20 | 173.8° | 177.6° |
| N17 | C18 | C23 | C22 | 169.5° | 177.5° |
| N17 | C18 | C19 | H191 | 53.8° | 57.7° |
| N17 | C18 | C19 | H192 | 66.2° | 62.5° |
| N17 | C18 | C23 | H231 | 70.3° | 62.5° |
| N17 | C18 | C23 | H232 | 49.4° | 57.6° |
| C19 | C18 | C23 | H18 | 119.9° | 119.9° |
| C18 | C19 | C20 | H191 | 120.0° | 119.9° |
| C18 | C19 | C20 | H192 | 120.1° | 120.0° |
| C18 | C19 | C20 | N21 | 63.9° | 59.2° |
| C19 | C18 | C23 | C22 | 50.9° | 57.6° |
| C19 | C18 | N17 | H17 | 81.7° | 25.1° |
| C18 | C19 | H191 | H192 | 119.9° | 120.1° |
| C19 | C18 | C23 | H231 | 171.0° | 177.6° |
| C19 | C18 | C23 | H232 | 69.3° | 62.3° |
| C18 | C19 | C20 | H201 | 176.3° | 179.2° |
| C18 | C19 | C20 | H202 | 55.8° | 60.9° |
| C23 | C18 | C19 | C20 | 53.8° | 57.6° |
| C18 | C23 | C22 | N21 | 58.5° | 59.1° |
| C18 | C23 | C22 | H231 | 120.2° | 119.9° |
| C18 | C23 | C22 | H232 | 120.2° | 119.9° |
| C23 | C18 | N17 | H17 | 38.2° | 94.6° |
| C23 | C18 | C19 | H191 | 66.2° | 62.3° |
| C23 | C18 | C19 | H192 | 173.8° | 177.6° |
| C18 | C23 | H231 | H232 | 119.5° | 120.1° |
| C18 | C23 | C22 | H221 | 178.5° | 179.2° |
| C18 | C23 | C22 | H222 | 61.5° | 60.9° |
| C19 | C20 | N21 | H201 | 119.7° | 120.0° |
| C19 | C20 | N21 | H202 | 119.7° | 120.1° |
| C19 | C20 | N21 | C22 | 69.9° | 61.8° |
| C19 | C20 | N21 | C24 | 172.8° | 174.2° |
| C20 | C19 | C18 | H18 | 66.2° | 62.4° |
| C20 | C19 | H191 | H192 | 119.8° | 120.1° |
| C19 | C20 | H201 | H202 | 120.7° | 119.9° |
| C20 | N21 | C22 | C24 | 113.6° | 124.1° |
| C20 | N21 | C22 | C23 | 67.3° | 61.7° |
| C20 | N21 | C24 | C25 | 139.6° | 76.8° |
| N21 | C20 | C19 | H191 | 56.1° | 60.7° |
| N21 | C20 | C19 | H192 | 176.0° | 179.1° |
| N21 | C20 | H201 | H202 | 120.8° | 120.0° |
| C20 | N21 | C22 | H221 | 172.7° | 178.2° |
| C20 | N21 | C22 | H222 | 52.7° | 58.2° |
| C20 | N21 | C24 | H241 | 19.3° | 43.2° |
| C20 | N21 | C24 | H242 | 100.0° | 163.2° |
| N21 | C22 | C23 | H221 | 120.0° | 120.1° |
| N21 | C22 | C23 | H222 | 120.0° | 120.0° |
| C22 | N21 | C24 | C25 | 106.3° | 159.0° |
| N21 | C22 | C23 | H231 | 178.6° | 179.1° |
| N21 | C22 | C23 | H232 | 61.7° | 60.8° |
| C22 | N21 | C20 | H201 | 170.4° | 178.2° |
| C22 | N21 | C20 | H202 | 49.8° | 58.3° |
| N21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | N21 | C24 | H241 | 133.4° | 81.1° |
| C22 | N21 | C24 | H242 | 14.0° | 39.0° |
| C24 | N21 | C22 | C23 | 179.1° | 174.2° |
| N21 | C24 | C25 | H241 | 120.3° | 120.0° |
| N21 | C24 | C25 | H242 | 120.4° | 120.0° |
| N21 | C24 | C25 | F26 | 165.4° | 66.0° |
| N21 | C24 | C25 | F27 | 49.5° | 174.0° |
| N21 | C24 | C25 | F28 | 74.9° | 54.0° |
| C24 | N21 | C20 | H201 | 53.1° | 54.2° |
| C24 | N21 | C20 | H202 | 67.5° | 65.8° |
| C24 | N21 | C22 | H221 | 59.1° | 54.1° |
| C24 | N21 | C22 | H222 | 61.0° | 65.9° |
| N21 | C24 | H241 | H242 | 119.0° | 120.1° |
| C22 | C23 | C18 | H18 | 69.1° | 62.3° |
| C22 | C23 | H231 | H232 | 119.5° | 120.1° |
| C23 | C22 | H221 | H222 | 120.0° | 119.9° |
| C24 | C25 | F26 | F27 | 119.7° | 120.0° |
| C24 | C25 | F26 | F28 | 122.2° | 120.0° |
| C24 | C25 | F27 | F28 | 126.1° | 120.0° |
| C25 | C24 | H241 | H242 | 118.9° | 119.9° |
| F26 | C25 | F27 | F28 | 117.4° | 120.0° |
| F26 | C25 | C24 | H241 | 74.2° | 54.1° |
| F26 | C25 | C24 | H242 | 45.1° | 174.0° |
| F27 | C25 | C24 | H241 | 169.8° | 65.9° |
| F27 | C25 | C24 | H242 | 70.9° | 54.0° |
| F28 | C25 | C24 | H241 | 45.4° | 174.1° |
| F28 | C25 | C24 | H242 | 164.7° | 66.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H5 | C5 | C6 | H6 | 1.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H17 | N17 | C18 | H18 | 159.0° | 145.2° |
| H18 | C18 | C19 | H191 | 173.8° | 177.7° |
| H18 | C18 | C19 | H192 | 53.9° | 57.6° |
| H18 | C18 | C23 | H231 | 51.1° | 57.6° |
| H18 | C18 | C23 | H232 | 170.8° | 177.8° |
| H191 | C19 | C20 | H201 | 63.7° | 59.3° |
| H191 | C19 | C20 | H202 | 175.8° | 179.2° |
| H192 | C19 | C20 | H201 | 56.3° | 60.9° |
| H192 | C19 | C20 | H202 | 64.2° | 59.0° |
| H231 | C23 | C22 | H221 | 61.4° | 60.8° |
| H231 | C23 | C22 | H222 | 58.6° | 59.1° |
| H232 | C23 | C22 | H221 | 58.3° | 59.3° |
| H232 | C23 | C22 | H222 | 178.3° | 179.2° |
