094
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | S1 | sing | 1.76Å | 1.78Å | |
| C4 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.78Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C18 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N1 | sing | 1.40Å | 1.42Å | |
| C8 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.41Å | |
| N1 | C12 | sing | 1.40Å | 1.40Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.45Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | CL2 | sing | 1.74Å | 1.75Å | |
| C18 | C19 | doub | 1.32Å | 1.54Å | |
| C18 | C22 | sing | 1.50Å | 1.37Å | |
| C19 | C20 | sing | 1.50Å | 1.55Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | N4 | sing | 1.47Å | 1.49Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N4 | C21 | sing | 1.47Å | 1.48Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | F2 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 118.7° | 120.0° |
| F1 | C1 | C24 | 119.0° | 119.9° |
| C2 | C1 | C24 | 122.3° | 120.1° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C1 | C2 | H2 | 120.5° | 119.9° |
| C1 | C24 | C23 | 117.9° | 120.0° |
| C1 | C24 | H24 | 121.1° | 119.9° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.1° |
| C3 | C4 | S1 | 119.0° | 120.0° |
| C3 | C4 | C23 | 119.0° | 119.9° |
| S1 | C4 | C23 | 122.0° | 120.1° |
| C4 | S1 | C5 | 105.1° | 100.0° |
| C4 | C23 | F2 | 120.0° | 120.0° |
| C4 | C23 | C24 | 121.5° | 120.0° |
| S1 | C5 | C6 | 122.7° | 119.7° |
| S1 | C5 | N3 | 115.8° | 119.7° |
| C6 | C5 | N3 | 121.5° | 120.5° |
| C5 | C6 | C7 | 117.6° | 119.0° |
| C5 | C6 | C18 | 122.7° | 120.5° |
| C5 | N3 | C11 | 120.4° | 121.7° |
| C7 | C6 | C18 | 119.6° | 120.5° |
| C6 | C7 | C8 | 121.1° | 118.3° |
| C6 | C7 | H7 | 119.5° | 120.8° |
| C6 | C18 | C19 | 119.9° | 119.1° |
| C6 | C18 | C22 | 118.8° | 119.1° |
| C8 | C7 | H7 | 119.4° | 120.9° |
| C7 | C8 | N1 | 124.5° | 120.7° |
| C7 | C8 | C11 | 115.8° | 119.2° |
| N1 | C8 | C11 | 119.7° | 120.0° |
| C8 | N1 | C9 | 122.5° | 122.9° |
| C8 | N1 | C12 | 121.7° | 118.6° |
| C8 | C11 | C10 | 119.4° | 117.8° |
| C8 | C11 | N3 | 123.5° | 121.3° |
| C9 | N1 | C12 | 115.8° | 118.5° |
| N1 | C9 | O1 | 123.5° | 118.5° |
| N1 | C9 | N2 | 118.2° | 122.9° |
| N1 | C12 | C13 | 122.8° | 120.1° |
| N1 | C12 | C17 | 119.9° | 120.0° |
| O1 | C9 | N2 | 118.3° | 118.6° |
| C9 | N2 | C10 | 125.3° | 119.3° |
| C9 | N2 | HN2 | 113.1° | 120.3° |
| C10 | N2 | HN2 | 121.6° | 120.4° |
| N2 | C10 | C11 | 114.9° | 117.1° |
| N2 | C10 | H101 | 110.2° | 107.9° |
| N2 | C10 | H102 | 110.2° | 107.9° |
| C11 | C10 | H101 | 110.2° | 108.0° |
| C11 | C10 | H102 | 110.2° | 107.9° |
| C10 | C11 | N3 | 117.0° | 120.9° |
| H101 | C10 | H102 | 100.0° | 107.7° |
| C13 | C12 | C17 | 117.3° | 119.9° |
| C12 | C13 | CL1 | 121.8° | 120.0° |
| C12 | C13 | C14 | 121.0° | 119.9° |
| C12 | C17 | C16 | 121.2° | 119.9° |
| C12 | C17 | CL2 | 121.4° | 120.0° |
| CL1 | C13 | C14 | 117.3° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | CL2 | 117.4° | 120.0° |
| C19 | C18 | C22 | 121.3° | 121.8° |
| C18 | C19 | C20 | 114.0° | 122.7° |
| C18 | C19 | H19 | 122.7° | 118.7° |
| C18 | C22 | C21 | 123.0° | 109.2° |
| C18 | C22 | H221 | 107.4° | 109.9° |
| C18 | C22 | H222 | 107.4° | 109.2° |
| C20 | C19 | H19 | 123.3° | 118.6° |
| C19 | C20 | N4 | 112.9° | 110.6° |
| C19 | C20 | H201 | 107.6° | 109.3° |
| C19 | C20 | H202 | 108.4° | 109.2° |
| N4 | C20 | H201 | 107.6° | 109.2° |
| N4 | C20 | H202 | 108.4° | 109.3° |
| C20 | N4 | C21 | 113.9° | 106.6° |
| C20 | N4 | HN4 | 108.1° | 106.7° |
| H201 | C20 | H202 | 112.1° | 109.2° |
| C21 | N4 | HN4 | 108.1° | 106.7° |
| N4 | C21 | C22 | 109.9° | 108.6° |
| N4 | C21 | H211 | 109.2° | 109.6° |
| N4 | C21 | H212 | 109.3° | 109.6° |
| C22 | C21 | H211 | 109.3° | 109.7° |
| C22 | C21 | H212 | 109.4° | 109.6° |
| C21 | C22 | H221 | 107.4° | 109.5° |
| C21 | C22 | H222 | 107.4° | 109.5° |
| H211 | C21 | H212 | 109.8° | 109.7° |
| H221 | C22 | H222 | 102.4° | 109.5° |
| F2 | C23 | C24 | 118.5° | 120.0° |
| C23 | C24 | H24 | 121.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C24 | 179.6° | 179.7° |
| F1 | C1 | C2 | C3 | 179.9° | 179.9° |
| F1 | C1 | C2 | H2 | 0.1° | 0.0° |
| F1 | C1 | C24 | C23 | 179.9° | 179.8° |
| F1 | C1 | C24 | H24 | 0.1° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | C1 | C24 | C23 | 0.5° | 0.5° |
| C2 | C1 | C24 | H24 | 179.5° | 180.0° |
| C24 | C1 | C2 | C3 | 0.5° | 0.2° |
| C24 | C1 | C2 | H2 | 179.5° | 179.7° |
| C1 | C24 | C23 | C4 | 0.6° | 0.5° |
| C1 | C24 | C23 | F2 | 179.9° | 179.8° |
| C1 | C24 | C23 | H24 | 180.0° | 179.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S1 | 179.8° | 180.0° |
| C2 | C3 | C4 | C23 | 0.7° | 0.1° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.2° |
| C3 | C4 | S1 | C23 | 179.5° | 180.0° |
| C3 | C4 | S1 | C5 | 118.7° | 104.1° |
| C3 | C4 | C23 | F2 | 179.8° | 180.0° |
| C3 | C4 | C23 | C24 | 0.7° | 0.2° |
| H3 | C3 | C4 | S1 | 0.1° | 0.1° |
| H3 | C3 | C4 | C23 | 179.4° | 179.9° |
| C4 | S1 | C5 | C6 | 165.2° | 174.8° |
| C4 | S1 | C5 | N3 | 15.3° | 5.5° |
| S1 | C4 | C23 | F2 | 0.3° | 0.0° |
| S1 | C4 | C23 | C24 | 179.9° | 179.8° |
| C23 | C4 | S1 | C5 | 61.8° | 75.9° |
| C4 | C23 | F2 | C24 | 179.5° | 179.8° |
| C4 | C23 | C24 | H24 | 179.4° | 180.0° |
| S1 | C5 | C6 | N3 | 179.5° | 179.7° |
| S1 | C5 | C6 | C7 | 178.7° | 179.7° |
| S1 | C5 | C6 | C18 | 0.0° | 0.3° |
| S1 | C5 | N3 | C11 | 178.3° | 180.0° |
| C5 | C6 | C7 | C18 | 178.8° | 179.4° |
| C5 | C6 | C7 | C8 | 1.3° | 0.7° |
| C5 | C6 | C7 | H7 | 178.7° | 179.8° |
| C6 | C5 | N3 | C11 | 2.2° | 0.3° |
| C5 | C6 | C18 | C19 | 69.7° | 90.6° |
| C5 | C6 | C18 | C22 | 110.0° | 89.1° |
| N3 | C5 | C6 | C7 | 1.9° | 0.6° |
| N3 | C5 | C6 | C18 | 179.4° | 180.0° |
| C5 | N3 | C11 | C8 | 1.9° | 0.0° |
| C5 | N3 | C11 | C10 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.6° |
| C6 | C7 | C8 | N1 | 178.8° | 179.7° |
| C6 | C7 | C8 | C11 | 1.0° | 0.3° |
| C7 | C6 | C18 | C19 | 111.6° | 90.0° |
| C7 | C6 | C18 | C22 | 68.7° | 90.2° |
| C18 | C6 | C7 | C8 | 179.9° | 180.0° |
| C18 | C6 | C7 | H7 | 0.1° | 0.4° |
| C6 | C18 | C19 | C22 | 179.6° | 179.7° |
| C6 | C18 | C19 | C20 | 178.8° | 179.8° |
| C6 | C18 | C19 | H19 | 1.3° | 0.1° |
| C6 | C18 | C22 | C21 | 179.9° | 164.6° |
| C6 | C18 | C22 | H221 | 54.8° | 75.3° |
| C6 | C18 | C22 | H222 | 54.6° | 44.8° |
| C7 | C8 | N1 | C11 | 177.7° | 180.0° |
| C7 | C8 | N1 | C9 | 179.0° | 179.9° |
| C7 | C8 | N1 | C12 | 1.2° | 0.0° |
| C7 | C8 | C11 | C10 | 180.0° | 179.9° |
| C7 | C8 | C11 | N3 | 1.3° | 0.0° |
| H7 | C7 | C8 | N1 | 1.2° | 0.1° |
| H7 | C7 | C8 | C11 | 179.0° | 179.9° |
| C8 | N1 | C9 | C12 | 179.8° | 180.0° |
| C8 | N1 | C9 | O1 | 179.9° | 180.0° |
| C8 | N1 | C9 | N2 | 0.2° | 0.0° |
| N1 | C8 | C11 | C10 | 2.1° | 0.1° |
| N1 | C8 | C11 | N3 | 179.2° | 180.0° |
| C8 | N1 | C12 | C13 | 90.5° | 90.0° |
| C8 | N1 | C12 | C17 | 88.9° | 89.7° |
| C11 | C8 | N1 | C9 | 1.3° | 0.1° |
| C11 | C8 | N1 | C12 | 178.9° | 180.0° |
| C8 | C11 | C10 | N2 | 1.8° | 0.0° |
| C8 | C11 | C10 | N3 | 178.8° | 179.9° |
| C8 | C11 | C10 | H101 | 127.0° | 121.9° |
| C8 | C11 | C10 | H102 | 123.5° | 121.9° |
| N1 | C9 | O1 | N2 | 179.7° | 180.0° |
| N1 | C9 | N2 | C10 | 0.1° | 0.0° |
| N1 | C9 | N2 | HN2 | 179.9° | 180.0° |
| C9 | N1 | C12 | C13 | 89.3° | 90.0° |
| C9 | N1 | C12 | C17 | 91.3° | 90.3° |
| C12 | N1 | C9 | O1 | 0.3° | 0.0° |
| C12 | N1 | C9 | N2 | 180.0° | 180.0° |
| N1 | C12 | C13 | C17 | 179.4° | 179.6° |
| N1 | C12 | C13 | CL1 | 0.3° | 0.0° |
| N1 | C12 | C13 | C14 | 179.7° | 180.0° |
| N1 | C12 | C17 | C16 | 179.7° | 179.8° |
| N1 | C12 | C17 | CL2 | 0.2° | 0.3° |
| O1 | C9 | N2 | C10 | 179.7° | 180.0° |
| O1 | C9 | N2 | HN2 | 0.3° | 0.0° |
| C9 | N2 | C10 | HN2 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 0.7° | 0.0° |
| C9 | N2 | C10 | H101 | 126.0° | 122.0° |
| C9 | N2 | C10 | H102 | 124.6° | 121.9° |
| N2 | C10 | C11 | H101 | 125.3° | 121.9° |
| N2 | C10 | C11 | H102 | 125.3° | 121.9° |
| N2 | C10 | H101 | H102 | 116.1° | 116.3° |
| N2 | C10 | C11 | N3 | 179.4° | 180.0° |
| HN2 | N2 | C10 | C11 | 179.3° | 180.0° |
| HN2 | N2 | C10 | H101 | 54.1° | 58.1° |
| HN2 | N2 | C10 | H102 | 55.4° | 58.1° |
| C11 | C10 | H101 | H102 | 116.1° | 116.3° |
| H101 | C10 | C11 | N3 | 54.2° | 58.0° |
| H102 | C10 | C11 | N3 | 55.3° | 58.1° |
| C12 | C13 | CL1 | C14 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C12 | C17 | C16 | 0.9° | 0.6° |
| C13 | C12 | C17 | CL2 | 179.6° | 180.0° |
| C17 | C12 | C13 | CL1 | 179.7° | 179.7° |
| C17 | C12 | C13 | C14 | 0.9° | 0.3° |
| C12 | C17 | C16 | C15 | 0.6° | 0.6° |
| C12 | C17 | C16 | CL2 | 179.5° | 179.4° |
| C12 | C17 | C16 | H16 | 179.4° | 179.7° |
| CL1 | C13 | C14 | C15 | 179.9° | 179.9° |
| CL1 | C13 | C14 | H14 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| H14 | C14 | C15 | C16 | 179.7° | 180.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | CL2 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 179.7° | 179.7° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| H16 | C16 | C17 | CL2 | 0.1° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N4 | 28.1° | 20.3° |
| C18 | C19 | C20 | H201 | 146.7° | 100.0° |
| C18 | C19 | C20 | H202 | 91.9° | 140.6° |
| C19 | C18 | C22 | C21 | 0.3° | 15.7° |
| C19 | C18 | C22 | H221 | 125.5° | 104.4° |
| C19 | C18 | C22 | H222 | 125.0° | 135.5° |
| C22 | C18 | C19 | C20 | 0.9° | 0.5° |
| C22 | C18 | C19 | H19 | 179.1° | 179.6° |
| C18 | C22 | C21 | N4 | 25.4° | 51.3° |
| C18 | C22 | C21 | H221 | 125.3° | 120.3° |
| C18 | C22 | C21 | H222 | 125.3° | 119.6° |
| C18 | C22 | C21 | H211 | 145.2° | 68.5° |
| C18 | C22 | C21 | H212 | 94.6° | 171.0° |
| C18 | C22 | H221 | H222 | 113.0° | 120.0° |
| C19 | C20 | N4 | H201 | 118.6° | 120.3° |
| C19 | C20 | N4 | H202 | 120.0° | 120.3° |
| C19 | C20 | H201 | H202 | 119.1° | 119.4° |
| C19 | C20 | N4 | C21 | 56.6° | 55.1° |
| C19 | C20 | N4 | HN4 | 176.6° | 168.9° |
| H19 | C19 | C20 | N4 | 151.9° | 159.7° |
| H19 | C19 | C20 | H201 | 33.3° | 80.0° |
| H19 | C19 | C20 | H202 | 88.1° | 39.4° |
| N4 | C20 | H201 | H202 | 119.0° | 119.5° |
| C20 | N4 | C21 | HN4 | 120.0° | 113.7° |
| C20 | N4 | C21 | C22 | 53.7° | 72.8° |
| C20 | N4 | C21 | H211 | 173.6° | 47.1° |
| C20 | N4 | C21 | H212 | 66.3° | 167.5° |
| H201 | C20 | N4 | C21 | 175.2° | 65.2° |
| H201 | C20 | N4 | HN4 | 64.8° | 48.6° |
| H202 | C20 | N4 | C21 | 63.4° | 175.4° |
| H202 | C20 | N4 | HN4 | 56.6° | 70.9° |
| N4 | C21 | C22 | H211 | 119.8° | 119.8° |
| N4 | C21 | C22 | H212 | 120.0° | 119.7° |
| N4 | C21 | H211 | H212 | 119.9° | 120.4° |
| N4 | C21 | C22 | H221 | 99.9° | 69.1° |
| N4 | C21 | C22 | H222 | 150.6° | 170.9° |
| HN4 | N4 | C21 | C22 | 173.8° | 173.5° |
| HN4 | N4 | C21 | H211 | 66.4° | 66.7° |
| HN4 | N4 | C21 | H212 | 53.8° | 53.8° |
| C22 | C21 | H211 | H212 | 119.9° | 120.4° |
| C21 | C22 | H221 | H222 | 112.9° | 120.1° |
| H211 | C21 | C22 | H221 | 19.9° | 171.2° |
| H211 | C21 | C22 | H222 | 89.5° | 51.1° |
| H212 | C21 | C22 | H221 | 140.1° | 50.6° |
| H212 | C21 | C22 | H222 | 30.7° | 69.4° |
| F2 | C23 | C24 | H24 | 0.1° | 0.3° |
