407
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S8 | doub | 1.42Å | 1.44Å | |
| C6 | C2 | sing | 1.53Å | 1.52Å | |
| O9 | S8 | doub | 1.42Å | 1.44Å | |
| C2 | N7 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| S8 | N7 | sing | 1.66Å | 1.60Å | |
| S8 | C18 | sing | 1.76Å | 1.60Å | |
| N3 | C1 | sing | 1.35Å | 1.33Å | |
| N3 | O5 | sing | 1.42Å | 1.39Å | |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.51Å | 1.51Å | |
| C21 | F24 | sing | 1.35Å | 1.34Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| O5 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S8 | O9 | 109.1° | 123.1° |
| O10 | S8 | N7 | 110.2° | 106.4° |
| O10 | S8 | C18 | 109.5° | 106.4° |
| C6 | C2 | N7 | 110.7° | 109.5° |
| C6 | C2 | C1 | 109.5° | 109.5° |
| C6 | C2 | H1 | 108.2° | 109.5° |
| C2 | C6 | H4 | 109.5° | 109.5° |
| C2 | C6 | H5 | 109.4° | 109.5° |
| C2 | C6 | H6 | 109.5° | 109.5° |
| O9 | S8 | N7 | 109.4° | 106.4° |
| O9 | S8 | C18 | 109.1° | 106.4° |
| N7 | C2 | C1 | 110.8° | 109.5° |
| C2 | N7 | S8 | 119.4° | 120.0° |
| N7 | C2 | H1 | 109.1° | 109.5° |
| C2 | N7 | H7 | 107.0° | 120.0° |
| C2 | C1 | N3 | 117.2° | 120.0° |
| C2 | C1 | O4 | 120.4° | 120.0° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| N7 | S8 | C18 | 109.5° | 107.2° |
| S8 | N7 | H7 | 107.0° | 120.0° |
| S8 | C18 | C23 | 119.2° | 120.0° |
| S8 | C18 | C19 | 120.8° | 120.0° |
| C1 | N3 | O5 | 119.0° | 120.0° |
| N3 | C1 | O4 | 122.4° | 120.0° |
| C1 | N3 | H2 | 120.5° | 120.0° |
| O5 | N3 | H2 | 120.5° | 120.0° |
| N3 | O5 | H3 | 109.5° | 114.1° |
| C23 | C18 | C19 | 120.0° | 120.0° |
| C18 | C23 | C22 | 120.1° | 120.0° |
| C18 | C23 | H10 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C18 | C19 | H8 | 120.2° | 120.0° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C23 | C22 | H9 | 120.2° | 120.0° |
| C22 | C23 | H10 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C19 | C20 | C25 | 120.4° | 120.1° |
| C20 | C19 | H8 | 120.2° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C22 | C21 | F24 | 120.0° | 120.0° |
| C21 | C22 | H9 | 120.1° | 120.0° |
| C21 | C20 | C25 | 119.4° | 120.0° |
| C20 | C21 | F24 | 119.7° | 120.0° |
| C20 | C25 | H11 | 109.5° | 109.5° |
| C20 | C25 | H12 | 109.5° | 109.5° |
| C20 | C25 | H13 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H13 | 109.4° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S8 | O9 | N7 | 120.7° | 122.9° |
| O10 | S8 | O9 | C18 | 119.6° | 123.0° |
| O10 | S8 | N7 | C2 | 23.3° | 48.5° |
| O10 | S8 | N7 | C18 | 120.5° | 113.5° |
| O10 | S8 | C18 | C23 | 21.8° | 156.5° |
| O10 | S8 | C18 | C19 | 157.2° | 23.8° |
| O10 | S8 | N7 | H7 | 98.1° | 131.4° |
| C6 | C2 | N7 | C1 | 121.7° | 120.0° |
| C6 | C2 | N7 | H1 | 118.9° | 120.0° |
| C6 | C2 | C1 | H1 | 117.8° | 120.0° |
| C6 | C2 | N7 | S8 | 144.4° | 95.0° |
| C6 | C2 | C1 | N3 | 90.4° | 60.3° |
| C6 | C2 | C1 | O4 | 89.4° | 120.0° |
| C2 | C6 | H4 | H5 | 120.0° | 120.0° |
| C2 | C6 | H4 | H6 | 120.0° | 120.0° |
| C2 | C6 | H5 | H6 | 120.0° | 120.0° |
| C6 | C2 | N7 | H7 | 23.0° | 85.0° |
| O9 | S8 | N7 | C2 | 143.3° | 178.6° |
| O9 | S8 | N7 | C18 | 119.5° | 113.6° |
| O9 | S8 | C18 | C23 | 141.1° | 23.6° |
| O9 | S8 | C18 | C19 | 37.9° | 156.7° |
| O9 | S8 | N7 | H7 | 21.9° | 1.5° |
| N7 | C2 | C1 | H1 | 119.7° | 120.0° |
| C2 | N7 | S8 | H7 | 121.4° | 180.0° |
| C2 | N7 | S8 | C18 | 97.2° | 65.0° |
| N7 | C2 | C1 | N3 | 147.1° | 179.7° |
| N7 | C2 | C1 | O4 | 33.1° | 0.0° |
| N7 | C2 | C6 | H4 | 180.0° | 60.0° |
| N7 | C2 | C6 | H5 | 60.0° | 60.0° |
| N7 | C2 | C6 | H6 | 60.0° | 180.0° |
| C1 | C2 | N7 | S8 | 93.9° | 145.0° |
| C2 | C1 | N3 | O4 | 179.8° | 179.7° |
| C2 | C1 | N3 | O5 | 179.3° | 179.7° |
| C2 | C1 | N3 | H2 | 0.7° | 0.4° |
| C1 | C2 | C6 | H4 | 57.5° | 60.0° |
| C1 | C2 | C6 | H5 | 62.5° | 180.0° |
| C1 | C2 | C6 | H6 | 177.5° | 60.0° |
| C1 | C2 | N7 | H7 | 144.7° | 34.9° |
| N7 | S8 | C18 | C23 | 99.2° | 90.0° |
| N7 | S8 | C18 | C19 | 81.8° | 89.7° |
| S8 | N7 | C2 | H1 | 25.5° | 25.0° |
| S8 | C18 | C23 | C19 | 179.0° | 179.8° |
| S8 | C18 | C23 | C22 | 179.8° | 179.8° |
| S8 | C18 | C19 | C20 | 179.6° | 180.0° |
| C18 | S8 | N7 | H7 | 141.4° | 115.0° |
| S8 | C18 | C19 | H8 | 0.4° | 0.0° |
| S8 | C18 | C23 | H10 | 0.2° | 0.0° |
| C1 | N3 | O5 | H2 | 180.0° | 179.9° |
| N3 | C1 | C2 | H1 | 27.4° | 59.7° |
| C1 | N3 | O5 | H3 | 0.4° | 180.0° |
| O5 | N3 | C1 | O4 | 0.9° | 0.0° |
| O4 | C1 | C2 | H1 | 152.8° | 120.0° |
| O4 | C1 | N3 | H2 | 179.1° | 180.0° |
| C18 | C23 | C22 | H10 | 180.0° | 179.7° |
| C23 | C18 | C19 | C20 | 0.6° | 0.2° |
| C18 | C23 | C22 | C21 | 0.5° | 0.5° |
| C23 | C18 | C19 | H8 | 179.4° | 179.7° |
| C18 | C23 | C22 | H9 | 179.5° | 179.7° |
| C19 | C18 | C23 | C22 | 0.8° | 0.5° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | C25 | 179.7° | 180.0° |
| C19 | C18 | C23 | H10 | 179.2° | 179.8° |
| C23 | C22 | C21 | H9 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C23 | C22 | C21 | F24 | 179.8° | 179.8° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | C25 | 179.9° | 180.0° |
| C19 | C20 | C21 | F24 | 179.9° | 179.9° |
| C19 | C20 | C25 | H11 | 89.9° | 90.0° |
| C19 | C20 | C25 | H12 | 150.0° | 150.0° |
| C19 | C20 | C25 | H13 | 30.0° | 30.0° |
| C22 | C21 | C20 | F24 | 179.9° | 179.9° |
| C22 | C21 | C20 | C25 | 180.0° | 180.0° |
| C21 | C22 | C23 | H10 | 179.4° | 179.7° |
| C21 | C20 | C19 | H8 | 179.8° | 180.0° |
| C20 | C21 | C22 | H9 | 179.9° | 179.9° |
| C21 | C20 | C25 | H11 | 90.0° | 90.0° |
| C21 | C20 | C25 | H12 | 30.0° | 30.0° |
| C21 | C20 | C25 | H13 | 150.0° | 150.0° |
| C25 | C20 | C21 | F24 | 0.2° | 0.0° |
| C25 | C20 | C19 | H8 | 0.3° | 0.0° |
| C20 | C25 | H11 | H12 | 120.0° | 120.0° |
| C20 | C25 | H11 | H13 | 120.0° | 120.0° |
| C20 | C25 | H12 | H13 | 120.0° | 120.0° |
| F24 | C21 | C22 | H9 | 0.2° | 0.0° |
| H1 | C2 | C6 | H4 | 60.5° | 180.0° |
| H1 | C2 | C6 | H5 | 179.5° | 60.0° |
| H1 | C2 | C6 | H6 | 59.5° | 60.0° |
| H1 | C2 | N7 | H7 | 96.0° | 155.0° |
| H2 | N3 | O5 | H3 | 179.6° | 0.1° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H9 | C22 | C23 | H10 | 0.6° | 0.0° |
| H11 | C25 | H12 | H13 | 119.9° | 120.0° |
