3LO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C19 | doub | 1.32Å | 1.31Å | Aromatic |
| N3 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| F2 | C18 | sing | 1.35Å | 1.34Å | |
| C18 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C1 | sing | 1.48Å | 1.40Å | |
| N2 | C17 | sing | 1.37Å | 1.33Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N1 | doub | 1.30Å | 1.32Å | |
| C17 | O2 | sing | 1.35Å | 1.37Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C16 | sing | 1.44Å | 1.46Å | |
| C5 | C9 | sing | 1.50Å | 1.54Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.50Å | 1.53Å | |
| C4 | O1 | sing | 1.35Å | 1.36Å | |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.40Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C15 | sing | 1.50Å | 1.52Å | |
| C23 | O3 | sing | 1.43Å | 1.43Å | |
| C15 | C25 | doub | 1.32Å | 1.41Å | |
| C25 | C24 | sing | 1.50Å | 1.41Å | |
| O3 | C24 | sing | 1.43Å | 1.43Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N3 | C18 | 121.5° | 121.8° |
| N3 | C19 | C20 | 119.9° | 121.1° |
| N3 | C19 | H19 | 120.1° | 119.4° |
| N3 | C18 | F2 | 118.0° | 119.7° |
| N3 | C18 | C14 | 122.1° | 120.5° |
| C19 | C20 | C21 | 120.5° | 119.3° |
| C19 | C20 | H18 | 119.8° | 120.3° |
| C20 | C19 | H19 | 120.1° | 119.5° |
| F2 | C18 | C14 | 119.9° | 119.8° |
| C18 | C14 | C21 | 117.0° | 118.9° |
| C18 | C14 | C1 | 123.2° | 120.5° |
| C20 | C21 | C14 | 119.0° | 118.4° |
| C20 | C21 | H17 | 120.5° | 120.8° |
| C21 | C20 | H18 | 119.7° | 120.3° |
| C21 | C14 | C1 | 119.7° | 120.6° |
| C14 | C21 | H17 | 120.5° | 120.8° |
| C14 | C1 | C6 | 120.8° | 120.2° |
| C14 | C1 | C2 | 121.2° | 120.1° |
| N2 | C17 | N1 | 123.7° | 123.1° |
| N2 | C17 | O2 | 122.2° | 123.1° |
| C17 | N2 | H5 | 120.0° | 120.0° |
| C17 | N2 | H4 | 120.0° | 120.0° |
| C6 | C1 | C2 | 118.0° | 119.8° |
| C1 | C6 | C5 | 122.3° | 120.2° |
| C1 | C6 | H1 | 118.9° | 119.9° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C1 | C2 | H16 | 119.8° | 120.0° |
| N1 | C17 | O2 | 114.1° | 113.8° |
| C17 | N1 | C9 | 109.9° | 108.2° |
| C17 | O2 | C16 | 106.6° | 107.8° |
| C6 | C5 | C9 | 120.4° | 119.7° |
| C6 | C5 | C4 | 119.0° | 120.0° |
| C5 | C6 | H1 | 118.8° | 119.9° |
| N1 | C9 | C5 | 111.8° | 110.9° |
| N1 | C9 | C16 | 102.1° | 102.6° |
| N1 | C9 | C8 | 107.4° | 110.8° |
| C2 | C3 | C4 | 121.2° | 120.3° |
| C2 | C3 | H6 | 119.4° | 119.8° |
| C3 | C2 | H16 | 119.8° | 120.1° |
| O2 | C16 | C9 | 105.5° | 101.3° |
| O2 | C16 | H14 | 110.5° | 111.0° |
| O2 | C16 | H15 | 110.5° | 111.1° |
| C9 | C5 | C4 | 120.6° | 120.3° |
| C5 | C9 | C16 | 111.5° | 110.3° |
| C5 | C9 | C8 | 112.0° | 111.6° |
| C5 | C4 | C3 | 119.1° | 119.9° |
| C5 | C4 | O1 | 122.8° | 120.9° |
| C3 | C4 | O1 | 118.1° | 119.2° |
| C4 | C3 | H6 | 119.5° | 119.8° |
| C16 | C9 | C8 | 111.6° | 110.2° |
| C9 | C16 | H14 | 110.5° | 111.0° |
| C9 | C16 | H15 | 110.4° | 111.1° |
| C9 | C8 | C13 | 120.1° | 119.7° |
| C9 | C8 | C7 | 120.4° | 120.3° |
| C4 | O1 | C7 | 120.7° | 120.6° |
| C13 | C8 | C7 | 119.5° | 119.9° |
| C8 | C13 | C12 | 121.2° | 120.2° |
| C8 | C13 | H3 | 119.4° | 119.8° |
| C8 | C7 | O1 | 123.3° | 120.9° |
| C8 | C7 | C10 | 119.1° | 119.9° |
| O1 | C7 | C10 | 117.5° | 119.2° |
| C13 | C12 | C15 | 121.9° | 120.1° |
| C13 | C12 | C11 | 118.3° | 119.7° |
| C12 | C13 | H3 | 119.4° | 119.9° |
| C7 | C10 | C11 | 121.3° | 120.3° |
| C7 | C10 | F1 | 118.8° | 119.8° |
| C15 | C12 | C11 | 119.7° | 120.2° |
| C12 | C15 | C22 | 124.1° | 118.9° |
| C12 | C15 | C25 | 119.3° | 118.9° |
| C12 | C11 | C10 | 120.5° | 119.8° |
| C12 | C11 | H2 | 119.7° | 120.1° |
| C11 | C10 | F1 | 119.9° | 119.9° |
| C10 | C11 | H2 | 119.8° | 120.1° |
| C23 | C22 | C15 | 111.9° | 109.6° |
| C22 | C23 | O3 | 109.8° | 108.4° |
| C23 | C22 | H7 | 108.8° | 109.5° |
| C23 | C22 | H8 | 108.9° | 109.4° |
| C22 | C23 | H9 | 109.4° | 109.7° |
| C22 | C23 | H10 | 109.4° | 109.6° |
| C22 | C15 | C25 | 116.6° | 122.3° |
| C15 | C22 | H7 | 108.9° | 109.5° |
| C15 | C22 | H8 | 108.9° | 109.5° |
| C23 | O3 | C24 | 109.8° | 113.1° |
| O3 | C23 | H9 | 109.4° | 109.7° |
| O3 | C23 | H10 | 109.4° | 109.6° |
| C15 | C25 | C24 | 120.6° | 122.7° |
| C15 | C25 | H13 | 119.7° | 118.7° |
| C25 | C24 | O3 | 121.7° | 110.1° |
| C25 | C24 | H11 | 106.3° | 109.3° |
| C25 | C24 | H12 | 106.3° | 109.3° |
| C24 | C25 | H13 | 119.7° | 118.7° |
| O3 | C24 | H11 | 106.3° | 109.3° |
| O3 | C24 | H12 | 106.3° | 109.4° |
| H5 | N2 | H4 | 120.0° | 120.0° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H9 | C23 | H10 | 109.5° | 109.8° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C19 | C20 | H19 | 180.0° | 179.8° |
| C19 | N3 | C18 | F2 | 178.8° | 180.0° |
| C19 | N3 | C18 | C14 | 0.1° | 0.5° |
| N3 | C19 | C20 | C21 | 0.1° | 0.0° |
| N3 | C19 | C20 | H18 | 179.9° | 180.0° |
| C18 | N3 | C19 | C20 | 0.7° | 0.3° |
| N3 | C18 | F2 | C14 | 178.9° | 179.4° |
| N3 | C18 | C14 | C21 | 1.0° | 0.5° |
| N3 | C18 | C14 | C1 | 178.2° | 179.7° |
| C18 | N3 | C19 | H19 | 179.3° | 179.9° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | C14 | 1.0° | 0.1° |
| C19 | C20 | C21 | H17 | 179.0° | 180.0° |
| F2 | C18 | C14 | C21 | 179.9° | 179.9° |
| F2 | C18 | C14 | C1 | 2.9° | 0.3° |
| C18 | C14 | C21 | C20 | 1.5° | 0.2° |
| C18 | C14 | C21 | C1 | 177.3° | 179.8° |
| C18 | C14 | C1 | C6 | 56.1° | 50.2° |
| C18 | C14 | C1 | C2 | 125.1° | 129.6° |
| C18 | C14 | C21 | H17 | 178.4° | 179.8° |
| C20 | C21 | C14 | H17 | 180.0° | 180.0° |
| C20 | C21 | C14 | C1 | 178.8° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 179.8° |
| C21 | C14 | C1 | C6 | 121.0° | 130.0° |
| C21 | C14 | C1 | C2 | 57.8° | 50.2° |
| C14 | C21 | C20 | H18 | 179.0° | 180.0° |
| C14 | C1 | C6 | C2 | 178.8° | 179.8° |
| C14 | C1 | C6 | C5 | 178.7° | 180.0° |
| C14 | C1 | C2 | C3 | 179.1° | 179.9° |
| C14 | C1 | C6 | H1 | 1.3° | 0.1° |
| C14 | C1 | C2 | H16 | 0.9° | 0.0° |
| C1 | C14 | C21 | H17 | 1.2° | 0.0° |
| N2 | C17 | N1 | O2 | 178.6° | 180.0° |
| N2 | C17 | N1 | C9 | 179.1° | 179.5° |
| N2 | C17 | O2 | C16 | 171.1° | 163.0° |
| C17 | N2 | H5 | H4 | 179.9° | 180.0° |
| C1 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | C9 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C1 | C2 | H16 | 179.7° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C1 | C2 | C3 | H16 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C6 | H1 | 179.9° | 179.9° |
| C1 | C2 | C3 | H6 | 179.6° | 179.9° |
| N1 | C17 | O2 | C16 | 10.3° | 17.0° |
| C17 | N1 | C9 | C5 | 113.0° | 132.4° |
| C17 | N1 | C9 | C16 | 6.2° | 14.7° |
| C17 | N1 | C9 | C8 | 123.7° | 103.0° |
| N1 | C17 | N2 | H5 | 0.0° | 0.0° |
| N1 | C17 | N2 | H4 | 180.0° | 180.0° |
| O2 | C17 | N1 | C9 | 2.3° | 0.5° |
| C17 | O2 | C16 | C9 | 13.5° | 24.3° |
| O2 | C17 | N2 | H5 | 178.4° | 180.0° |
| C17 | O2 | C16 | H14 | 105.9° | 93.7° |
| C17 | O2 | C16 | H15 | 132.8° | 142.3° |
| O2 | C17 | N2 | H4 | 1.5° | 0.0° |
| C6 | C5 | C9 | N1 | 56.1° | 38.8° |
| C6 | C5 | C9 | C4 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C6 | C5 | C9 | C16 | 57.4° | 74.2° |
| C6 | C5 | C9 | C8 | 176.7° | 162.9° |
| C6 | C5 | C4 | O1 | 178.3° | 179.9° |
| N1 | C9 | C16 | O2 | 11.8° | 23.0° |
| N1 | C9 | C5 | C16 | 113.5° | 113.0° |
| N1 | C9 | C5 | C8 | 120.6° | 124.1° |
| N1 | C9 | C5 | C4 | 124.4° | 141.2° |
| N1 | C9 | C16 | C8 | 114.4° | 118.1° |
| N1 | C9 | C8 | C13 | 54.6° | 38.7° |
| N1 | C9 | C8 | C7 | 124.9° | 141.2° |
| N1 | C9 | C16 | H14 | 107.6° | 95.0° |
| N1 | C9 | C16 | H15 | 131.2° | 141.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 178.8° | 180.0° |
| O2 | C16 | C9 | C5 | 107.7° | 141.1° |
| O2 | C16 | C9 | H14 | 119.4° | 118.0° |
| O2 | C16 | C9 | H15 | 119.4° | 118.1° |
| O2 | C16 | C9 | C8 | 126.2° | 95.1° |
| O2 | C16 | H14 | H15 | 121.8° | 124.1° |
| C9 | C5 | C4 | C3 | 179.0° | 179.8° |
| C5 | C9 | C16 | C8 | 126.1° | 123.7° |
| C9 | C5 | C4 | O1 | 2.2° | 0.1° |
| C5 | C9 | C8 | C13 | 177.7° | 162.9° |
| C5 | C9 | C8 | C7 | 1.8° | 17.1° |
| C9 | C5 | C6 | H1 | 1.1° | 0.0° |
| C5 | C9 | C16 | H14 | 132.9° | 23.2° |
| C5 | C9 | C16 | H15 | 11.7° | 100.8° |
| C5 | C4 | C3 | O1 | 178.9° | 179.7° |
| C4 | C5 | C9 | C16 | 122.1° | 105.8° |
| C4 | C5 | C9 | C8 | 3.8° | 17.1° |
| C5 | C4 | O1 | C7 | 1.9° | 19.8° |
| C4 | C5 | C6 | H1 | 179.4° | 179.9° |
| C5 | C4 | C3 | H6 | 179.9° | 179.8° |
| C3 | C4 | O1 | C7 | 176.9° | 160.5° |
| C4 | C3 | C2 | H16 | 179.7° | 179.9° |
| C16 | C9 | C8 | C13 | 56.4° | 74.2° |
| C16 | C9 | C8 | C7 | 124.0° | 105.9° |
| C9 | C16 | H14 | H15 | 121.8° | 124.1° |
| C9 | C8 | C13 | C7 | 179.6° | 180.0° |
| C9 | C8 | C7 | O1 | 2.0° | 0.1° |
| C9 | C8 | C13 | C12 | 179.6° | 179.9° |
| C9 | C8 | C7 | C10 | 179.9° | 179.9° |
| C9 | C8 | C13 | H3 | 0.4° | 0.1° |
| C8 | C9 | C16 | H14 | 6.8° | 146.9° |
| C8 | C9 | C16 | H15 | 114.5° | 22.9° |
| C4 | O1 | C7 | C8 | 4.1° | 19.8° |
| C4 | O1 | C7 | C10 | 177.8° | 160.2° |
| O1 | C4 | C3 | H6 | 1.1° | 0.1° |
| C13 | C8 | C7 | O1 | 178.4° | 179.9° |
| C8 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C8 | C7 | C10 | 0.3° | 0.1° |
| C8 | C13 | C12 | C15 | 179.1° | 180.0° |
| C8 | C13 | C12 | C11 | 0.3° | 0.1° |
| C8 | C7 | O1 | C10 | 178.1° | 180.0° |
| C7 | C8 | C13 | C12 | 0.0° | 0.0° |
| C8 | C7 | C10 | C11 | 0.9° | 0.1° |
| C8 | C7 | C10 | F1 | 179.2° | 180.0° |
| C7 | C8 | C13 | H3 | 180.0° | 180.0° |
| O1 | C7 | C10 | C11 | 179.1° | 179.9° |
| O1 | C7 | C10 | F1 | 1.0° | 0.1° |
| C13 | C12 | C15 | C11 | 178.8° | 179.9° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C13 | C12 | C15 | C22 | 15.6° | 115.0° |
| C13 | C12 | C15 | C25 | 164.0° | 65.1° |
| C13 | C12 | C11 | H2 | 179.1° | 180.0° |
| C7 | C10 | C11 | C12 | 1.2° | 0.1° |
| C7 | C10 | C11 | F1 | 179.9° | 179.9° |
| C7 | C10 | C11 | H2 | 178.8° | 179.9° |
| C15 | C12 | C11 | C10 | 179.7° | 179.9° |
| C12 | C15 | C22 | C23 | 155.8° | 163.3° |
| C12 | C15 | C22 | C25 | 179.6° | 179.9° |
| C12 | C15 | C25 | C24 | 179.8° | 179.5° |
| C15 | C12 | C11 | H2 | 0.3° | 0.0° |
| C15 | C12 | C13 | H3 | 0.9° | 0.0° |
| C12 | C15 | C22 | H7 | 83.9° | 43.2° |
| C12 | C15 | C22 | H8 | 35.4° | 76.6° |
| C12 | C15 | C25 | H13 | 0.2° | 0.4° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | F1 | 178.9° | 179.9° |
| C11 | C12 | C15 | C22 | 165.6° | 65.0° |
| C11 | C12 | C15 | C25 | 14.8° | 115.0° |
| C11 | C12 | C13 | H3 | 179.7° | 180.0° |
| F1 | C10 | C11 | H2 | 1.1° | 0.0° |
| C23 | C22 | C15 | H7 | 120.3° | 120.1° |
| C23 | C22 | C15 | H8 | 120.4° | 120.1° |
| C22 | C23 | O3 | H9 | 120.0° | 119.7° |
| C22 | C23 | O3 | H10 | 120.0° | 119.6° |
| C23 | C22 | C15 | C25 | 23.8° | 16.6° |
| C22 | C23 | O3 | C24 | 60.4° | 68.7° |
| C23 | C22 | H7 | H8 | 118.9° | 119.9° |
| C22 | C23 | H9 | H10 | 119.9° | 120.5° |
| C15 | C22 | C23 | O3 | 55.0° | 48.0° |
| C22 | C15 | C25 | C24 | 0.2° | 0.4° |
| C15 | C22 | H7 | H8 | 118.9° | 119.9° |
| C15 | C22 | C23 | H9 | 65.0° | 167.8° |
| C15 | C22 | C23 | H10 | 175.1° | 71.6° |
| C22 | C15 | C25 | H13 | 179.9° | 179.7° |
| C23 | O3 | C24 | C25 | 37.6° | 50.5° |
| O3 | C23 | C22 | H7 | 65.3° | 168.1° |
| O3 | C23 | C22 | H8 | 175.4° | 72.0° |
| O3 | C23 | H9 | H10 | 119.9° | 120.5° |
| C23 | O3 | C24 | H11 | 159.2° | 170.6° |
| C23 | O3 | C24 | H12 | 84.2° | 69.6° |
| C15 | C25 | C24 | H13 | 180.0° | 179.9° |
| C15 | C25 | C24 | O3 | 6.1° | 15.7° |
| C25 | C15 | C22 | H7 | 96.5° | 136.7° |
| C25 | C15 | C22 | H8 | 144.2° | 103.4° |
| C15 | C25 | C24 | H11 | 127.8° | 135.8° |
| C15 | C25 | C24 | H12 | 115.6° | 104.5° |
| C25 | C24 | O3 | H11 | 121.7° | 120.2° |
| C25 | C24 | O3 | H12 | 121.7° | 120.1° |
| C25 | C24 | H11 | H12 | 114.5° | 119.7° |
| C24 | O3 | C23 | H9 | 59.7° | 171.6° |
| C24 | O3 | C23 | H10 | 179.6° | 51.0° |
| O3 | C24 | H11 | H12 | 114.5° | 119.7° |
| O3 | C24 | C25 | H13 | 173.9° | 164.4° |
| H6 | C3 | C2 | H16 | 0.3° | 0.0° |
| H7 | C22 | C23 | H9 | 174.7° | 72.2° |
| H7 | C22 | C23 | H10 | 54.7° | 48.5° |
| H8 | C22 | C23 | H9 | 55.4° | 47.7° |
| H8 | C22 | C23 | H10 | 64.5° | 168.3° |
| H11 | C24 | C25 | H13 | 52.2° | 44.2° |
| H12 | C24 | C25 | H13 | 64.4° | 75.5° |
| H17 | C21 | C20 | H18 | 1.0° | 0.0° |
| H18 | C20 | C19 | H19 | 0.1° | 0.2° |
