V49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S15 | C16 | sing | 1.76Å | 1.75Å | |
| S15 | C2 | sing | 1.76Å | 1.83Å | |
| N20 | C16 | doub | 1.29Å | 1.36Å | Aromatic |
| N20 | C19 | sing | 1.35Å | 1.36Å | Aromatic |
| C21 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.37Å | 1.43Å | Aromatic |
| F13 | C3 | sing | 1.35Å | 1.32Å | |
| C16 | S17 | sing | 1.76Å | 1.68Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.66Å | Aromatic |
| C18 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | F11 | sing | 1.35Å | 1.34Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| F14 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | F12 | sing | 1.35Å | 1.35Å | |
| C5 | S7 | sing | 1.76Å | 1.79Å | |
| N10 | S7 | sing | 1.66Å | 1.76Å | |
| O8 | S7 | doub | 1.42Å | 1.55Å | |
| S7 | O9 | doub | 1.42Å | 1.50Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | S15 | C2 | 99.9° | 100.0° |
| S15 | C16 | N20 | 118.4° | 124.8° |
| S15 | C16 | S17 | 127.3° | 124.8° |
| S15 | C2 | C3 | 113.9° | 120.1° |
| S15 | C2 | C1 | 127.1° | 120.1° |
| C16 | N20 | C19 | 108.7° | 117.9° |
| N20 | C16 | S17 | 114.3° | 110.4° |
| N20 | C19 | C21 | 121.4° | 128.8° |
| N20 | C19 | C18 | 116.0° | 112.9° |
| C19 | C21 | C22 | 116.6° | 120.5° |
| C21 | C19 | C18 | 122.5° | 118.4° |
| C19 | C21 | H3 | 121.7° | 119.8° |
| C21 | C22 | C23 | 120.5° | 120.5° |
| C22 | C21 | H3 | 121.7° | 119.8° |
| C21 | C22 | H4 | 119.8° | 119.7° |
| F13 | C3 | C2 | 117.2° | 120.0° |
| F13 | C3 | C4 | 120.6° | 120.1° |
| C16 | S17 | C18 | 92.9° | 90.5° |
| C19 | C18 | S17 | 108.1° | 108.4° |
| C19 | C18 | C24 | 121.3° | 120.4° |
| C22 | C23 | C24 | 121.0° | 120.0° |
| C23 | C22 | H4 | 119.7° | 119.7° |
| C22 | C23 | H5 | 119.5° | 120.0° |
| C3 | C2 | C1 | 119.0° | 119.8° |
| C2 | C3 | C4 | 122.1° | 119.9° |
| C2 | C1 | F11 | 122.6° | 120.0° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C3 | C4 | F14 | 118.4° | 119.9° |
| C3 | C4 | C5 | 118.0° | 120.1° |
| S17 | C18 | C24 | 130.6° | 131.2° |
| C18 | C24 | C23 | 118.0° | 120.2° |
| C18 | C24 | H6 | 121.0° | 119.9° |
| F11 | C1 | C6 | 116.8° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | F12 | 118.6° | 120.0° |
| F14 | C4 | C5 | 123.6° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C4 | C5 | S7 | 121.5° | 119.9° |
| C24 | C23 | H5 | 119.5° | 120.0° |
| C23 | C24 | H6 | 121.0° | 119.9° |
| C5 | C6 | F12 | 121.2° | 119.9° |
| C6 | C5 | S7 | 118.3° | 120.0° |
| C5 | S7 | N10 | 110.1° | 107.2° |
| C5 | S7 | O8 | 101.3° | 106.4° |
| C5 | S7 | O9 | 116.5° | 106.4° |
| N10 | S7 | O8 | 111.9° | 106.4° |
| N10 | S7 | O9 | 107.0° | 106.4° |
| S7 | N10 | H1 | 109.5° | 120.0° |
| S7 | N10 | H2 | 109.5° | 120.0° |
| O8 | S7 | O9 | 110.0° | 123.2° |
| H1 | N10 | H2 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S15 | C16 | N20 | S17 | 178.9° | 179.7° |
| S15 | C16 | N20 | C19 | 179.6° | 180.0° |
| C16 | S15 | C2 | C3 | 109.3° | 90.0° |
| C16 | S15 | C2 | C1 | 69.1° | 90.6° |
| S15 | C16 | S17 | C18 | 179.1° | 180.0° |
| C2 | S15 | C16 | N20 | 172.9° | 0.3° |
| S15 | C2 | C3 | F13 | 2.3° | 0.3° |
| C2 | S15 | C16 | S17 | 8.4° | 180.0° |
| S15 | C2 | C3 | C1 | 178.6° | 179.4° |
| S15 | C2 | C3 | C4 | 178.7° | 180.0° |
| S15 | C2 | C1 | F11 | 1.8° | 0.3° |
| S15 | C2 | C1 | C6 | 179.4° | 179.7° |
| C16 | N20 | C19 | C21 | 177.3° | 180.0° |
| C16 | N20 | C19 | C18 | 0.0° | 0.1° |
| N20 | C16 | S17 | C18 | 2.1° | 0.3° |
| N20 | C19 | C21 | C18 | 177.1° | 179.9° |
| N20 | C19 | C21 | C22 | 179.9° | 180.0° |
| C19 | N20 | C16 | S17 | 1.5° | 0.3° |
| N20 | C19 | C18 | S17 | 1.5° | 0.2° |
| N20 | C19 | C18 | C24 | 179.9° | 180.0° |
| N20 | C19 | C21 | H3 | 0.0° | 0.1° |
| C19 | C21 | C22 | H3 | 180.0° | 179.9° |
| C19 | C21 | C22 | C23 | 1.1° | 0.1° |
| C21 | C19 | C18 | S17 | 178.7° | 179.7° |
| C21 | C19 | C18 | C24 | 2.9° | 0.1° |
| C19 | C21 | C22 | H4 | 178.9° | 180.0° |
| C22 | C21 | C19 | C18 | 3.0° | 0.1° |
| C21 | C22 | C23 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.0° | 0.0° |
| C21 | C22 | C23 | H5 | 179.0° | 180.0° |
| F13 | C3 | C2 | C4 | 176.4° | 179.7° |
| F13 | C3 | C2 | C1 | 179.2° | 179.7° |
| F13 | C3 | C4 | F14 | 1.5° | 0.0° |
| F13 | C3 | C4 | C5 | 179.8° | 179.7° |
| C16 | S17 | C18 | C19 | 1.9° | 0.3° |
| C16 | S17 | C18 | C24 | 179.9° | 179.9° |
| C19 | C18 | S17 | C24 | 178.2° | 179.9° |
| C19 | C18 | C24 | C23 | 0.6° | 0.1° |
| C18 | C19 | C21 | H3 | 177.0° | 179.9° |
| C19 | C18 | C24 | H6 | 179.4° | 179.9° |
| C22 | C23 | C24 | C18 | 1.2° | 0.1° |
| C22 | C23 | C24 | H5 | 180.0° | 179.9° |
| C23 | C22 | C21 | H3 | 179.0° | 180.0° |
| C22 | C23 | C24 | H6 | 178.8° | 180.0° |
| C3 | C2 | C1 | F11 | 176.5° | 179.7° |
| C3 | C2 | C1 | C6 | 2.3° | 0.3° |
| C2 | C3 | C4 | F14 | 177.8° | 179.7° |
| C2 | C3 | C4 | C5 | 3.5° | 0.6° |
| C1 | C2 | C3 | C4 | 2.7° | 0.6° |
| C2 | C1 | F11 | C6 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | F12 | 178.9° | 180.0° |
| C3 | C4 | F14 | C5 | 178.6° | 179.7° |
| C3 | C4 | C5 | C6 | 3.8° | 0.3° |
| C3 | C4 | C5 | S7 | 178.7° | 179.7° |
| S17 | C18 | C24 | C23 | 178.7° | 179.7° |
| S17 | C18 | C24 | H6 | 1.4° | 0.2° |
| C18 | C24 | C23 | H6 | 180.0° | 180.0° |
| C18 | C24 | C23 | H5 | 178.8° | 180.0° |
| F11 | C1 | C6 | C5 | 176.2° | 180.0° |
| F11 | C1 | C6 | F12 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 3.4° | 0.0° |
| C1 | C6 | C5 | F12 | 176.1° | 180.0° |
| C1 | C6 | C5 | S7 | 178.5° | 180.0° |
| F14 | C4 | C5 | C6 | 177.6° | 180.0° |
| F14 | C4 | C5 | S7 | 2.7° | 0.0° |
| C4 | C5 | C6 | S7 | 175.1° | 179.9° |
| C4 | C5 | C6 | F12 | 179.6° | 180.0° |
| C4 | C5 | S7 | N10 | 10.0° | 90.0° |
| C4 | C5 | S7 | O8 | 128.6° | 156.5° |
| C4 | C5 | S7 | O9 | 112.0° | 23.6° |
| C24 | C23 | C22 | H4 | 179.0° | 180.0° |
| C6 | C5 | S7 | N10 | 165.0° | 90.0° |
| C6 | C5 | S7 | O8 | 46.4° | 23.6° |
| C6 | C5 | S7 | O9 | 73.0° | 156.5° |
| F12 | C6 | C5 | S7 | 5.4° | 0.0° |
| C5 | S7 | N10 | O8 | 111.9° | 113.5° |
| C5 | S7 | N10 | O9 | 127.5° | 113.5° |
| C5 | S7 | O8 | O9 | 123.9° | 122.9° |
| C5 | S7 | N10 | H1 | 180.0° | 0.0° |
| C5 | S7 | N10 | H2 | 60.0° | 180.0° |
| N10 | S7 | O8 | O9 | 118.9° | 123.0° |
| S7 | N10 | H1 | H2 | 120.0° | 180.0° |
| O8 | S7 | N10 | H1 | 68.1° | 113.5° |
| O8 | S7 | N10 | H2 | 51.9° | 66.5° |
| O9 | S7 | N10 | H1 | 52.5° | 113.5° |
| O9 | S7 | N10 | H2 | 172.6° | 66.5° |
| H3 | C21 | C22 | H4 | 1.1° | 0.0° |
| H4 | C22 | C23 | H5 | 1.0° | 0.1° |
| H5 | C23 | C24 | H6 | 1.2° | 0.1° |
