67H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C23 | sing | 1.35Å | 1.36Å | |
| C23 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | N3 | sing | 1.40Å | 1.40Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | C2 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.47Å | |
| N14 | C5 | sing | 1.33Å | 1.41Å | |
| N14 | C13 | doub | 1.32Å | 1.30Å | |
| C5 | C6 | doub | 1.37Å | 1.38Å | |
| S12 | C13 | sing | 1.77Å | 1.73Å | |
| S12 | C11 | sing | 1.77Å | 1.74Å | |
| C13 | N9 | sing | 1.36Å | 1.43Å | |
| C6 | C7 | sing | 1.40Å | 1.43Å | |
| N9 | C7 | sing | 1.37Å | 1.41Å | |
| N9 | C10 | sing | 1.38Å | 1.41Å | |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | doub | 1.34Å | 1.37Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C10 | C16 | sing | 1.47Å | 1.47Å | |
| N18 | C19 | sing | 1.47Å | 1.45Å | |
| N18 | C16 | sing | 1.35Å | 1.33Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C23 | C22 | 118.5° | 119.9° |
| F26 | C23 | C24 | 118.3° | 120.0° |
| C22 | C23 | C24 | 123.2° | 120.1° |
| C23 | C22 | C21 | 118.3° | 120.1° |
| C23 | C22 | H18 | 120.8° | 120.0° |
| C23 | C24 | C25 | 118.4° | 120.1° |
| C23 | C24 | H19 | 120.8° | 119.9° |
| C22 | C21 | C20 | 120.8° | 120.0° |
| C22 | C21 | H17 | 119.6° | 120.1° |
| C21 | C22 | H18 | 120.8° | 120.0° |
| C24 | C25 | C20 | 120.9° | 119.9° |
| C25 | C24 | H19 | 120.8° | 120.0° |
| C24 | C25 | H20 | 119.6° | 120.0° |
| C21 | C20 | C25 | 118.5° | 119.9° |
| C21 | C20 | N3 | 121.2° | 120.1° |
| C20 | C21 | H17 | 119.6° | 120.0° |
| C25 | C20 | N3 | 120.3° | 120.1° |
| C20 | C25 | H20 | 119.6° | 120.1° |
| C20 | N3 | C4 | 119.4° | 120.0° |
| C20 | N3 | C2 | 120.7° | 120.0° |
| C4 | N3 | C2 | 119.9° | 120.0° |
| N3 | C4 | C5 | 116.5° | 109.5° |
| N3 | C4 | H1 | 107.7° | 109.4° |
| N3 | C4 | H2 | 107.7° | 109.5° |
| N3 | C2 | C1 | 116.9° | 109.5° |
| N3 | C2 | H8 | 107.6° | 109.5° |
| N3 | C2 | H9 | 107.6° | 109.5° |
| C4 | C5 | N14 | 114.1° | 120.3° |
| C4 | C5 | C6 | 124.7° | 120.4° |
| C5 | C4 | H1 | 107.7° | 109.5° |
| C5 | C4 | H2 | 107.7° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 107.6° | 109.4° |
| C1 | C2 | H9 | 107.6° | 109.5° |
| C5 | N14 | C13 | 115.7° | 121.5° |
| N14 | C5 | C6 | 121.1° | 119.3° |
| N14 | C13 | S12 | 121.8° | 131.2° |
| N14 | C13 | N9 | 127.1° | 122.5° |
| C5 | C6 | C7 | 122.5° | 119.4° |
| C5 | C6 | H3 | 118.7° | 120.3° |
| C13 | S12 | C11 | 90.9° | 94.6° |
| S12 | C13 | N9 | 111.0° | 106.3° |
| S12 | C11 | C15 | 118.0° | 127.3° |
| S12 | C11 | C10 | 113.3° | 105.5° |
| C13 | N9 | C7 | 118.0° | 117.5° |
| C13 | N9 | C10 | 112.4° | 115.5° |
| C6 | C7 | N9 | 115.4° | 119.7° |
| C6 | C7 | O8 | 125.3° | 120.2° |
| C7 | C6 | H3 | 118.7° | 120.3° |
| C7 | N9 | C10 | 129.5° | 126.9° |
| N9 | C7 | O8 | 119.2° | 120.1° |
| N9 | C10 | C11 | 112.3° | 118.2° |
| N9 | C10 | C16 | 123.0° | 120.9° |
| C15 | C11 | C10 | 128.7° | 127.3° |
| C11 | C15 | H10 | 109.5° | 109.5° |
| C11 | C15 | H11 | 109.5° | 109.5° |
| C11 | C15 | H12 | 109.5° | 109.4° |
| C11 | C10 | C16 | 124.6° | 120.9° |
| C10 | C16 | N18 | 115.9° | 120.0° |
| C10 | C16 | O17 | 120.8° | 120.0° |
| C19 | N18 | C16 | 122.1° | 120.1° |
| C19 | N18 | H13 | 118.9° | 119.9° |
| N18 | C19 | H14 | 109.5° | 109.4° |
| N18 | C19 | H15 | 109.5° | 109.5° |
| N18 | C19 | H16 | 109.4° | 109.5° |
| N18 | C16 | O17 | 123.3° | 119.9° |
| C16 | N18 | H13 | 119.0° | 120.0° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C23 | C22 | C24 | 177.8° | 180.0° |
| F26 | C23 | C22 | C21 | 177.6° | 180.0° |
| F26 | C23 | C24 | C25 | 177.1° | 179.8° |
| F26 | C23 | C22 | H18 | 2.4° | 0.0° |
| F26 | C23 | C24 | H19 | 2.9° | 0.0° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.2° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H17 | 179.7° | 180.0° |
| C22 | C23 | C24 | H19 | 179.3° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C23 | C24 | C25 | H19 | 180.0° | 179.8° |
| C23 | C24 | C25 | C20 | 0.6° | 0.5° |
| C24 | C23 | C22 | H18 | 179.8° | 180.0° |
| C23 | C24 | C25 | H20 | 179.4° | 180.0° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.4° | 0.3° |
| C22 | C21 | C20 | N3 | 177.8° | 180.0° |
| C24 | C25 | C20 | C21 | 0.1° | 0.5° |
| C24 | C25 | C20 | H20 | 180.0° | 179.6° |
| C24 | C25 | C20 | N3 | 177.3° | 179.8° |
| C21 | C20 | C25 | N3 | 177.4° | 179.7° |
| C21 | C20 | N3 | C4 | 6.6° | 180.0° |
| C21 | C20 | N3 | C2 | 176.7° | 0.0° |
| C20 | C21 | C22 | H18 | 179.7° | 180.0° |
| C21 | C20 | C25 | H20 | 179.9° | 179.9° |
| C25 | C20 | N3 | C4 | 170.7° | 0.3° |
| C25 | C20 | N3 | C2 | 6.0° | 179.7° |
| C25 | C20 | C21 | H17 | 179.6° | 179.7° |
| C20 | C25 | C24 | H19 | 179.4° | 179.7° |
| C20 | N3 | C4 | C2 | 176.7° | 180.0° |
| C20 | N3 | C4 | C5 | 80.1° | 90.0° |
| C20 | N3 | C2 | C1 | 172.4° | 90.0° |
| C20 | N3 | C4 | H1 | 40.9° | 150.0° |
| C20 | N3 | C4 | H2 | 158.8° | 30.0° |
| C20 | N3 | C2 | H8 | 51.4° | 29.9° |
| C20 | N3 | C2 | H9 | 66.5° | 150.0° |
| N3 | C20 | C21 | H17 | 2.2° | 0.0° |
| N3 | C20 | C25 | H20 | 2.7° | 0.2° |
| N3 | C4 | C5 | H1 | 121.0° | 120.0° |
| N3 | C4 | C5 | H2 | 121.0° | 120.0° |
| C4 | N3 | C2 | C1 | 4.2° | 90.0° |
| N3 | C4 | C5 | N14 | 156.6° | 65.2° |
| N3 | C4 | C5 | C6 | 20.1° | 115.0° |
| N3 | C4 | H1 | H2 | 116.8° | 120.0° |
| C4 | N3 | C2 | H8 | 125.3° | 150.0° |
| C4 | N3 | C2 | H9 | 116.9° | 30.0° |
| C2 | N3 | C4 | C5 | 103.2° | 90.0° |
| N3 | C2 | C1 | H8 | 121.1° | 120.0° |
| N3 | C2 | C1 | H9 | 121.1° | 120.0° |
| C2 | N3 | C4 | H1 | 135.8° | 30.0° |
| C2 | N3 | C4 | H2 | 17.8° | 150.0° |
| N3 | C2 | C1 | H5 | 180.0° | 60.0° |
| N3 | C2 | C1 | H6 | 60.0° | 60.0° |
| N3 | C2 | C1 | H7 | 60.0° | 180.0° |
| N3 | C2 | H8 | H9 | 116.6° | 120.0° |
| C4 | C5 | N14 | C6 | 176.9° | 179.8° |
| C4 | C5 | N14 | C13 | 174.7° | 179.7° |
| C4 | C5 | C6 | C7 | 173.9° | 180.0° |
| C5 | C4 | H1 | H2 | 116.8° | 120.0° |
| C4 | C5 | C6 | H3 | 6.1° | 0.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H8 | H9 | 116.6° | 120.0° |
| C5 | N14 | C13 | S12 | 178.5° | 179.8° |
| C5 | N14 | C13 | N9 | 0.7° | 0.6° |
| N14 | C5 | C6 | C7 | 2.6° | 0.2° |
| N14 | C5 | C4 | H1 | 35.6° | 54.7° |
| N14 | C5 | C4 | H2 | 82.3° | 174.7° |
| N14 | C5 | C6 | H3 | 177.4° | 179.8° |
| C13 | N14 | C5 | C6 | 2.2° | 0.5° |
| N14 | C13 | S12 | N9 | 179.4° | 179.6° |
| N14 | C13 | S12 | C11 | 179.2° | 179.9° |
| N14 | C13 | N9 | C7 | 3.3° | 0.3° |
| N14 | C13 | N9 | C10 | 179.1° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N9 | 0.0° | 0.1° |
| C5 | C6 | C7 | O8 | 176.9° | 180.0° |
| C6 | C5 | C4 | H1 | 141.2° | 125.0° |
| C6 | C5 | C4 | H2 | 100.9° | 5.0° |
| S12 | C13 | N9 | C7 | 176.1° | 180.0° |
| S12 | C13 | N9 | C10 | 1.6° | 0.3° |
| C13 | S12 | C11 | C15 | 179.9° | 179.9° |
| C13 | S12 | C11 | C10 | 1.0° | 0.4° |
| C11 | S12 | C13 | N9 | 1.5° | 0.4° |
| S12 | C11 | C10 | N9 | 0.3° | 0.4° |
| S12 | C11 | C15 | C10 | 178.9° | 179.6° |
| S12 | C11 | C10 | C16 | 174.9° | 179.7° |
| S12 | C11 | C15 | H10 | 0.0° | 94.8° |
| S12 | C11 | C15 | H11 | 120.0° | 25.3° |
| S12 | C11 | C15 | H12 | 120.0° | 145.2° |
| C13 | N9 | C7 | C6 | 2.7° | 0.0° |
| C13 | N9 | C7 | C10 | 177.2° | 179.7° |
| C13 | N9 | C10 | C11 | 0.8° | 0.0° |
| C13 | N9 | C7 | O8 | 174.4° | 180.0° |
| C13 | N9 | C10 | C16 | 176.1° | 180.0° |
| C6 | C7 | N9 | O8 | 177.1° | 179.9° |
| C6 | C7 | N9 | C10 | 179.8° | 179.7° |
| C7 | N9 | C10 | C11 | 176.5° | 179.7° |
| C7 | N9 | C10 | C16 | 1.2° | 0.3° |
| N9 | C7 | C6 | H3 | 180.0° | 180.0° |
| N9 | C10 | C11 | C15 | 179.3° | 180.0° |
| N9 | C10 | C11 | C16 | 175.2° | 179.9° |
| C10 | N9 | C7 | O8 | 2.8° | 0.3° |
| N9 | C10 | C16 | N18 | 93.6° | 93.2° |
| N9 | C10 | C16 | O17 | 87.5° | 86.9° |
| C15 | C11 | C10 | C16 | 4.1° | 0.1° |
| C11 | C15 | H10 | H11 | 120.0° | 120.0° |
| C11 | C15 | H10 | H12 | 120.0° | 120.0° |
| C11 | C15 | H11 | H12 | 120.0° | 119.9° |
| C11 | C10 | C16 | N18 | 91.7° | 86.8° |
| C11 | C10 | C16 | O17 | 87.2° | 93.2° |
| C10 | C11 | C15 | H10 | 178.9° | 84.8° |
| C10 | C11 | C15 | H11 | 58.9° | 155.2° |
| C10 | C11 | C15 | H12 | 61.1° | 35.2° |
| O8 | C7 | C6 | H3 | 3.1° | 0.0° |
| C10 | C16 | N18 | C19 | 166.4° | 175.0° |
| C10 | C16 | N18 | O17 | 178.8° | 180.0° |
| C10 | C16 | N18 | H13 | 13.7° | 5.0° |
| C19 | N18 | C16 | H13 | 180.0° | 180.0° |
| C19 | N18 | C16 | O17 | 12.4° | 5.0° |
| N18 | C19 | H14 | H15 | 120.0° | 120.0° |
| N18 | C19 | H14 | H16 | 120.0° | 119.9° |
| N18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C16 | N18 | C19 | H14 | 180.0° | 60.0° |
| C16 | N18 | C19 | H15 | 60.0° | 180.0° |
| C16 | N18 | C19 | H16 | 60.0° | 60.0° |
| O17 | C16 | N18 | H13 | 167.5° | 175.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 58.9° | 180.0° |
| H5 | C1 | C2 | H9 | 58.9° | 60.0° |
| H6 | C1 | C2 | H8 | 179.0° | 60.0° |
| H6 | C1 | C2 | H9 | 61.1° | 180.0° |
| H7 | C1 | C2 | H8 | 61.1° | 60.0° |
| H7 | C1 | C2 | H9 | 178.9° | 60.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H13 | N18 | C19 | H14 | 0.0° | 120.0° |
| H13 | N18 | C19 | H15 | 120.0° | 0.1° |
| H13 | N18 | C19 | H16 | 120.0° | 120.1° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C21 | C22 | H18 | 0.3° | 0.0° |
| H19 | C24 | C25 | H20 | 0.6° | 0.1° |
