UKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.35Å | |
| C1 | C3 | sing | 1.48Å | 1.50Å | |
| C1 | N4 | sing | 1.38Å | 1.43Å | |
| C2 | C5 | sing | 1.47Å | 1.45Å | |
| C2 | F6 | sing | 1.35Å | 1.30Å | |
| C3 | O7 | sing | 1.35Å | 1.36Å | |
| C3 | O8 | doub | 1.21Å | 1.22Å | |
| N4 | C9 | sing | 1.34Å | 1.43Å | |
| C5 | N10 | sing | 1.35Å | 1.40Å | |
| C9 | N10 | sing | 1.34Å | 1.43Å | |
| C5 | O11 | doub | 1.22Å | 1.21Å | |
| O7 | C12 | sing | 1.45Å | 1.37Å | |
| C9 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | C14 | sing | 1.51Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| CL20 | C19 | sing | 1.74Å | 1.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 116.5° | 120.3° |
| C2 | C1 | N4 | 119.5° | 119.4° |
| C1 | C2 | C5 | 124.0° | 118.3° |
| C1 | C2 | F6 | 116.9° | 120.8° |
| C3 | C1 | N4 | 124.0° | 120.3° |
| C1 | C3 | O7 | 118.3° | 120.0° |
| C1 | C3 | O8 | 119.5° | 120.0° |
| C1 | N4 | C9 | 118.8° | 121.2° |
| C1 | N4 | H21 | 120.6° | 119.5° |
| C5 | C2 | F6 | 119.1° | 120.9° |
| C2 | C5 | N10 | 116.4° | 118.9° |
| C2 | C5 | O11 | 121.8° | 120.5° |
| O7 | C3 | O8 | 120.1° | 119.9° |
| C3 | O7 | C12 | 114.1° | 117.0° |
| N4 | C9 | N10 | 119.7° | 121.8° |
| N4 | C9 | O13 | 122.0° | 119.1° |
| C9 | N4 | H21 | 120.6° | 119.3° |
| C5 | N10 | C9 | 121.4° | 120.5° |
| N10 | C5 | O11 | 121.8° | 120.6° |
| C5 | N10 | H22 | 119.3° | 119.7° |
| N10 | C9 | O13 | 118.2° | 119.1° |
| C9 | N10 | H22 | 119.3° | 119.8° |
| O7 | C12 | C14 | 103.7° | 109.5° |
| O7 | C12 | H24 | 110.9° | 109.4° |
| O7 | C12 | H23 | 110.9° | 109.5° |
| C12 | C14 | C15 | 122.8° | 120.0° |
| C12 | C14 | C16 | 116.7° | 120.0° |
| C14 | C12 | H24 | 110.9° | 109.5° |
| C14 | C12 | H23 | 110.9° | 109.5° |
| C15 | C14 | C16 | 120.6° | 120.0° |
| C14 | C15 | C17 | 119.2° | 120.0° |
| C14 | C15 | H25 | 120.4° | 120.0° |
| C14 | C16 | C18 | 120.1° | 120.0° |
| C14 | C16 | H26 | 120.0° | 120.0° |
| C15 | C17 | C19 | 120.2° | 120.0° |
| C17 | C15 | H25 | 120.4° | 120.0° |
| C15 | C17 | H27 | 119.9° | 120.0° |
| C16 | C18 | C19 | 121.2° | 120.0° |
| C18 | C16 | H26 | 120.0° | 120.0° |
| C16 | C18 | H28 | 119.4° | 120.0° |
| C17 | C19 | C18 | 118.8° | 120.0° |
| C19 | C17 | H27 | 119.9° | 120.0° |
| C17 | C19 | CL20 | 125.1° | 120.0° |
| C19 | C18 | H28 | 119.4° | 120.0° |
| C18 | C19 | CL20 | 116.1° | 120.0° |
| H24 | C12 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.1° | 179.7° |
| C1 | C2 | C5 | F6 | 178.0° | 180.0° |
| C2 | C1 | C3 | O7 | 135.7° | 180.0° |
| C2 | C1 | C3 | O8 | 27.8° | 0.0° |
| C2 | C1 | N4 | C9 | 2.4° | 0.0° |
| C1 | C2 | C5 | N10 | 2.4° | 0.0° |
| C1 | C2 | C5 | O11 | 178.2° | 180.0° |
| C2 | C1 | N4 | H21 | 177.7° | 180.0° |
| C3 | C1 | C2 | C5 | 178.5° | 180.0° |
| C3 | C1 | C2 | F6 | 0.4° | 0.0° |
| C1 | C3 | O7 | O8 | 163.4° | 180.0° |
| C3 | C1 | N4 | C9 | 178.6° | 179.7° |
| C1 | C3 | O7 | C12 | 177.6° | 180.0° |
| C3 | C1 | N4 | H21 | 1.4° | 0.3° |
| N4 | C1 | C2 | C5 | 0.7° | 0.3° |
| N4 | C1 | C2 | F6 | 178.7° | 179.7° |
| N4 | C1 | C3 | O7 | 43.4° | 0.3° |
| N4 | C1 | C3 | O8 | 153.1° | 179.7° |
| C1 | N4 | C9 | H21 | 180.0° | 180.0° |
| C1 | N4 | C9 | N10 | 3.6° | 0.6° |
| C1 | N4 | C9 | O13 | 179.6° | 180.0° |
| C2 | C5 | N10 | O11 | 179.5° | 180.0° |
| C2 | C5 | N10 | C9 | 1.0° | 0.6° |
| C2 | C5 | N10 | H22 | 179.0° | 180.0° |
| F6 | C2 | C5 | N10 | 179.6° | 180.0° |
| F6 | C2 | C5 | O11 | 0.1° | 0.0° |
| C3 | O7 | C12 | C14 | 98.3° | 180.0° |
| C3 | O7 | C12 | H24 | 20.8° | 60.0° |
| C3 | O7 | C12 | H23 | 142.7° | 59.9° |
| O8 | C3 | O7 | C12 | 19.0° | 0.0° |
| N4 | C9 | N10 | C5 | 1.9° | 0.9° |
| N4 | C9 | N10 | O13 | 176.2° | 179.4° |
| N4 | C9 | N10 | H22 | 178.1° | 179.7° |
| C5 | N10 | C9 | H22 | 180.0° | 179.4° |
| C5 | N10 | C9 | O13 | 178.0° | 179.7° |
| C9 | N10 | C5 | O11 | 179.5° | 179.4° |
| N10 | C9 | N4 | H21 | 176.4° | 179.4° |
| O11 | C5 | N10 | H22 | 0.5° | 0.0° |
| O7 | C12 | C14 | H24 | 119.1° | 119.9° |
| O7 | C12 | C14 | H23 | 119.1° | 120.1° |
| O7 | C12 | C14 | C15 | 85.5° | 90.0° |
| O7 | C12 | C14 | C16 | 93.8° | 90.1° |
| O7 | C12 | H24 | H23 | 122.7° | 120.0° |
| O13 | C9 | N4 | H21 | 0.4° | 0.0° |
| O13 | C9 | N10 | H22 | 1.9° | 0.3° |
| C12 | C14 | C15 | C16 | 179.4° | 179.9° |
| C12 | C14 | C15 | C17 | 178.3° | 180.0° |
| C12 | C14 | C16 | C18 | 179.5° | 179.4° |
| C12 | C14 | C15 | H25 | 1.6° | 0.3° |
| C12 | C14 | C16 | H26 | 0.5° | 0.3° |
| C14 | C12 | H24 | H23 | 122.7° | 120.0° |
| C14 | C15 | C17 | H25 | 180.0° | 179.7° |
| C15 | C14 | C16 | C18 | 0.1° | 0.6° |
| C14 | C15 | C17 | C19 | 2.1° | 0.3° |
| C15 | C14 | C16 | H26 | 179.9° | 179.7° |
| C14 | C15 | C17 | H27 | 177.9° | 179.8° |
| C15 | C14 | C12 | H24 | 33.5° | 30.0° |
| C15 | C14 | C12 | H23 | 155.4° | 150.0° |
| C16 | C14 | C15 | C17 | 1.0° | 0.0° |
| C14 | C16 | C18 | H26 | 180.0° | 179.1° |
| C14 | C16 | C18 | C19 | 0.1° | 0.9° |
| C16 | C14 | C15 | H25 | 179.0° | 179.7° |
| C14 | C16 | C18 | H28 | 179.9° | 179.1° |
| C16 | C14 | C12 | H24 | 147.1° | 150.0° |
| C16 | C14 | C12 | H23 | 25.2° | 30.0° |
| C15 | C17 | C19 | H27 | 180.0° | 180.0° |
| C15 | C17 | C19 | C18 | 2.1° | 0.0° |
| C15 | C17 | C19 | CL20 | 179.0° | 180.0° |
| C16 | C18 | C19 | C17 | 1.0° | 0.6° |
| C16 | C18 | C19 | H28 | 180.0° | 180.0° |
| C16 | C18 | C19 | CL20 | 178.2° | 179.4° |
| C17 | C19 | C18 | CL20 | 177.2° | 180.0° |
| C19 | C17 | C15 | H25 | 177.9° | 180.0° |
| C17 | C19 | C18 | H28 | 179.0° | 179.4° |
| C19 | C18 | C16 | H26 | 179.9° | 180.0° |
| C18 | C19 | C17 | H27 | 177.9° | 180.0° |
| H25 | C15 | C17 | H27 | 2.1° | 0.0° |
| H26 | C16 | C18 | H28 | 0.1° | 0.0° |
| H27 | C17 | C19 | CL20 | 1.0° | 0.0° |
| H28 | C18 | C19 | CL20 | 1.8° | 0.6° |
