UKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| N2 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| O4 | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| O4 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.45Å | |
| C17 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| C16 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| CL1 | C10 | sing | 1.74Å | 1.71Å | |
| C8 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| F3 | C15 | sing | 1.40Å | 1.33Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | O3 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | F1 | sing | 1.40Å | 1.33Å | |
| C15 | F2 | sing | 1.40Å | 1.33Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | F4 | sing | 1.35Å | 1.35Å | |
| C22 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.26Å | |
| C1 | O2 | sing | 1.35Å | 1.24Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C20 | C17 | 108.6° | 108.0° |
| C20 | N2 | C19 | 109.4° | 109.1° |
| C20 | N2 | H1 | 125.3° | 125.4° |
| N2 | C20 | H12 | 125.7° | 126.0° |
| C20 | C17 | C16 | 125.6° | 126.5° |
| C20 | C17 | C18 | 106.4° | 107.0° |
| C17 | C20 | H12 | 125.7° | 126.0° |
| N2 | C19 | C18 | 108.0° | 108.6° |
| C19 | N2 | H1 | 125.3° | 125.5° |
| N2 | C19 | H11 | 126.0° | 125.7° |
| N1 | O4 | C16 | 108.4° | 111.7° |
| O4 | N1 | C8 | 107.6° | 111.8° |
| O4 | C16 | C17 | 117.0° | 126.8° |
| O4 | C16 | C7 | 107.6° | 106.4° |
| N1 | C8 | C7 | 109.6° | 106.3° |
| N1 | C8 | C9 | 119.1° | 126.8° |
| C16 | C17 | C18 | 128.0° | 126.5° |
| C17 | C16 | C7 | 135.4° | 126.8° |
| C17 | C18 | C19 | 107.7° | 107.3° |
| C17 | C18 | H10 | 126.2° | 126.4° |
| C19 | C18 | H10 | 126.2° | 126.4° |
| C18 | C19 | H11 | 126.0° | 125.7° |
| C16 | C7 | C8 | 106.8° | 103.8° |
| C16 | C7 | C6 | 127.5° | 128.1° |
| CL1 | C10 | C9 | 119.9° | 120.0° |
| CL1 | C10 | C11 | 117.6° | 120.1° |
| C7 | C8 | C9 | 131.2° | 126.8° |
| C8 | C7 | C6 | 125.7° | 128.1° |
| C8 | C9 | C10 | 121.0° | 120.2° |
| C8 | C9 | C14 | 120.6° | 120.2° |
| C7 | C6 | O3 | 111.7° | 109.4° |
| C7 | C6 | H4 | 108.9° | 109.5° |
| C7 | C6 | H5 | 108.9° | 109.5° |
| F3 | C15 | C14 | 113.4° | 109.5° |
| F3 | C15 | F1 | 106.2° | 109.4° |
| F3 | C15 | F2 | 105.3° | 109.5° |
| C9 | C10 | C11 | 122.5° | 119.9° |
| C10 | C9 | C14 | 118.4° | 119.7° |
| C10 | C11 | C12 | 118.7° | 120.1° |
| C10 | C11 | H7 | 120.6° | 119.9° |
| C9 | C14 | C15 | 123.2° | 120.0° |
| C9 | C14 | C13 | 118.3° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C12 | C11 | H7 | 120.6° | 120.0° |
| C11 | C12 | H8 | 119.9° | 119.9° |
| C6 | O3 | C5 | 116.5° | 117.0° |
| O3 | C6 | H4 | 108.9° | 109.5° |
| O3 | C6 | H5 | 108.9° | 109.5° |
| C15 | C14 | C13 | 118.5° | 120.1° |
| C14 | C15 | F1 | 113.6° | 109.4° |
| C14 | C15 | F2 | 112.1° | 109.5° |
| C14 | C13 | C12 | 121.9° | 120.2° |
| C14 | C13 | H9 | 119.1° | 120.0° |
| F1 | C15 | F2 | 105.5° | 109.5° |
| C13 | C12 | H8 | 119.9° | 119.9° |
| C12 | C13 | H9 | 119.0° | 119.9° |
| O3 | C5 | C21 | 123.5° | 119.9° |
| O3 | C5 | C4 | 115.5° | 119.9° |
| C21 | C5 | C4 | 120.9° | 120.2° |
| C5 | C21 | C22 | 117.8° | 120.1° |
| C5 | C21 | H6 | 121.1° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C5 | C4 | H3 | 120.1° | 119.9° |
| C21 | C22 | F4 | 117.7° | 120.2° |
| C21 | C22 | C2 | 122.9° | 119.8° |
| C22 | C21 | H6 | 121.1° | 119.9° |
| C4 | C3 | C2 | 120.9° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | H3 | 120.1° | 119.9° |
| F4 | C22 | C2 | 119.4° | 120.0° |
| C22 | C2 | C3 | 117.7° | 119.8° |
| C22 | C2 | C1 | 123.1° | 120.1° |
| C3 | C2 | C1 | 119.1° | 120.1° |
| C2 | C3 | H2 | 119.5° | 120.1° |
| C2 | C1 | O1 | 118.8° | 120.0° |
| C2 | C1 | O2 | 116.8° | 120.0° |
| O1 | C1 | O2 | 124.3° | 120.0° |
| C1 | O2 | H13 | 109.5° | 117.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C20 | C17 | H12 | 180.0° | 180.0° |
| C20 | N2 | C19 | H1 | 180.0° | 179.7° |
| N2 | C20 | C17 | C16 | 179.3° | 179.8° |
| N2 | C20 | C17 | C18 | 0.2° | 0.2° |
| C20 | N2 | C19 | C18 | 1.0° | 0.3° |
| C20 | N2 | C19 | H11 | 179.0° | 179.7° |
| C17 | C20 | N2 | C19 | 0.8° | 0.1° |
| C20 | C17 | C16 | O4 | 6.5° | 179.8° |
| C20 | C17 | C16 | C18 | 179.5° | 179.6° |
| C20 | C17 | C18 | C19 | 0.4° | 0.4° |
| C20 | C17 | C16 | C7 | 173.0° | 0.2° |
| C17 | C20 | N2 | H1 | 179.2° | 179.7° |
| C20 | C17 | C18 | H10 | 179.6° | 179.7° |
| N2 | C19 | C18 | C17 | 0.8° | 0.4° |
| N2 | C19 | C18 | H11 | 180.0° | 180.0° |
| N2 | C19 | C18 | H10 | 179.1° | 179.7° |
| C19 | N2 | C20 | H12 | 179.2° | 179.9° |
| N1 | O4 | C16 | C17 | 179.6° | 180.0° |
| N1 | O4 | C16 | C7 | 0.1° | 0.0° |
| O4 | N1 | C8 | C7 | 1.3° | 0.1° |
| O4 | N1 | C8 | C9 | 178.7° | 180.0° |
| C16 | O4 | N1 | C8 | 0.9° | 0.1° |
| O4 | C16 | C17 | C7 | 179.6° | 180.0° |
| O4 | C16 | C17 | C18 | 172.9° | 0.2° |
| O4 | C16 | C7 | C8 | 0.7° | 0.0° |
| O4 | C16 | C7 | C6 | 178.9° | 179.9° |
| N1 | C8 | C7 | C16 | 1.2° | 0.1° |
| N1 | C8 | C7 | C9 | 177.0° | 179.9° |
| N1 | C8 | C7 | C6 | 178.3° | 180.0° |
| N1 | C8 | C9 | C10 | 117.6° | 116.2° |
| N1 | C8 | C9 | C14 | 64.1° | 63.8° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C17 | C16 | C7 | C8 | 179.8° | 179.9° |
| C17 | C16 | C7 | C6 | 0.7° | 0.1° |
| C16 | C17 | C18 | H10 | 0.1° | 0.1° |
| C16 | C17 | C20 | H12 | 0.7° | 0.2° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | C7 | 7.5° | 179.8° |
| C17 | C18 | C19 | H11 | 179.2° | 179.6° |
| C18 | C17 | C20 | H12 | 179.8° | 179.8° |
| C18 | C19 | N2 | H1 | 179.0° | 180.0° |
| C16 | C7 | C8 | C6 | 179.5° | 179.9° |
| C16 | C7 | C8 | C9 | 178.2° | 180.0° |
| C16 | C7 | C6 | O3 | 57.1° | 82.8° |
| C16 | C7 | C6 | H4 | 177.4° | 37.2° |
| C16 | C7 | C6 | H5 | 63.3° | 157.2° |
| CL1 | C10 | C9 | C8 | 1.9° | 0.3° |
| CL1 | C10 | C9 | C11 | 177.5° | 179.7° |
| CL1 | C10 | C9 | C14 | 179.7° | 179.7° |
| CL1 | C10 | C11 | C12 | 179.9° | 179.7° |
| CL1 | C10 | C11 | H7 | 0.1° | 0.3° |
| C7 | C8 | C9 | C10 | 59.1° | 63.9° |
| C7 | C8 | C9 | C14 | 119.1° | 116.1° |
| C8 | C7 | C6 | O3 | 123.5° | 97.3° |
| C8 | C7 | C6 | H4 | 3.1° | 142.7° |
| C8 | C7 | C6 | H5 | 116.2° | 22.7° |
| C9 | C8 | C7 | C6 | 1.3° | 0.1° |
| C8 | C9 | C10 | C14 | 178.3° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C14 | C15 | 0.6° | 0.0° |
| C8 | C9 | C14 | C13 | 179.7° | 180.0° |
| C7 | C6 | O3 | H4 | 120.3° | 120.0° |
| C7 | C6 | O3 | H5 | 120.4° | 120.0° |
| C7 | C6 | O3 | C5 | 177.7° | 180.0° |
| C7 | C6 | H4 | H5 | 119.0° | 120.0° |
| F3 | C15 | C14 | C9 | 75.5° | 60.0° |
| F3 | C15 | C14 | F1 | 121.5° | 120.0° |
| F3 | C15 | C14 | F2 | 119.1° | 120.0° |
| F3 | C15 | C14 | C13 | 104.2° | 120.0° |
| F3 | C15 | F1 | F2 | 111.5° | 120.0° |
| C9 | C10 | C11 | C12 | 2.6° | 0.0° |
| C10 | C9 | C14 | C15 | 179.0° | 180.0° |
| C10 | C9 | C14 | C13 | 1.4° | 0.0° |
| C9 | C10 | C11 | H7 | 177.4° | 180.0° |
| C11 | C10 | C9 | C14 | 2.3° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C10 | C11 | C12 | H8 | 178.0° | 180.0° |
| C9 | C14 | C15 | C13 | 179.7° | 180.0° |
| C9 | C14 | C15 | F1 | 46.0° | 180.0° |
| C9 | C14 | C15 | F2 | 165.5° | 60.0° |
| C9 | C14 | C13 | C12 | 0.9° | 0.0° |
| C9 | C14 | C13 | H9 | 179.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 178.7° | 180.0° |
| C6 | O3 | C5 | C21 | 7.9° | 180.0° |
| C6 | O3 | C5 | C4 | 172.9° | 0.0° |
| O3 | C6 | H4 | H5 | 119.0° | 120.1° |
| C14 | C15 | F1 | F2 | 123.2° | 120.0° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C15 | C14 | C13 | H9 | 0.6° | 0.0° |
| C13 | C14 | C15 | F1 | 134.3° | 0.0° |
| C13 | C14 | C15 | F2 | 14.9° | 120.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | H8 | 178.8° | 180.0° |
| C13 | C12 | C11 | H7 | 178.0° | 180.0° |
| O3 | C5 | C21 | C4 | 179.1° | 180.0° |
| O3 | C5 | C21 | C22 | 180.0° | 179.9° |
| O3 | C5 | C4 | C3 | 179.6° | 180.0° |
| O3 | C5 | C4 | H3 | 0.4° | 0.0° |
| C5 | O3 | C6 | H4 | 62.0° | 60.0° |
| C5 | O3 | C6 | H5 | 57.3° | 60.0° |
| O3 | C5 | C21 | H6 | 0.0° | 0.0° |
| C5 | C21 | C22 | H6 | 180.0° | 179.9° |
| C21 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C21 | C22 | F4 | 180.0° | 180.0° |
| C5 | C21 | C22 | C2 | 0.2° | 0.1° |
| C21 | C5 | C4 | H3 | 179.6° | 180.0° |
| C4 | C5 | C21 | C22 | 0.9° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C3 | H2 | 179.2° | 179.7° |
| C4 | C5 | C21 | H6 | 179.2° | 180.0° |
| C21 | C22 | F4 | C2 | 179.8° | 179.9° |
| C21 | C22 | C2 | C3 | 0.9° | 0.1° |
| C21 | C22 | C2 | C1 | 178.3° | 179.6° |
| C4 | C3 | C2 | C22 | 1.4° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 178.9° | 179.7° |
| F4 | C22 | C2 | C3 | 178.9° | 180.0° |
| F4 | C22 | C2 | C1 | 1.5° | 0.2° |
| F4 | C22 | C21 | H6 | 0.0° | 0.1° |
| C22 | C2 | C3 | C1 | 177.5° | 179.7° |
| C22 | C2 | C1 | O1 | 18.0° | 0.3° |
| C22 | C2 | C1 | O2 | 157.6° | 179.7° |
| C22 | C2 | C3 | H2 | 178.6° | 179.8° |
| C2 | C22 | C21 | H6 | 179.8° | 180.0° |
| C3 | C2 | C1 | O1 | 164.6° | 180.0° |
| C3 | C2 | C1 | O2 | 19.8° | 0.0° |
| C2 | C3 | C4 | H3 | 179.2° | 180.0° |
| C2 | C1 | O1 | O2 | 175.2° | 180.0° |
| C1 | C2 | C3 | H2 | 1.1° | 0.0° |
| C2 | C1 | O2 | H13 | 175.2° | 180.0° |
| O1 | C1 | O2 | H13 | 0.0° | 0.0° |
| H1 | N2 | C19 | H11 | 1.0° | 0.1° |
| H1 | N2 | C20 | H12 | 0.8° | 0.3° |
| H2 | C3 | C4 | H3 | 0.7° | 0.2° |
| H7 | C11 | C12 | H8 | 2.0° | 0.0° |
| H8 | C12 | C13 | H9 | 1.3° | 0.0° |
| H10 | C18 | C19 | H11 | 0.9° | 0.3° |
