VRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | F | sing | 1.34Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C8 | sing | 1.49Å | 1.56Å | |
| C8 | N12 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.11Å | 1.10Å | |
| C9 | O10 | doub | 1.22Å | 1.36Å | |
| C9 | O11 | sing | 1.36Å | 1.23Å | |
| O11 | H11 | sing | 0.98Å | 0.95Å | |
| N12 | C13 | sing | 1.31Å | 1.43Å | |
| N12 | H12 | sing | 1.01Å | 1.00Å | |
| C13 | S14 | sing | 1.76Å | 1.73Å | |
| C13 | N17 | doub | 1.30Å | 1.34Å | |
| S14 | C15 | sing | 1.71Å | 1.71Å | |
| C15 | C19 | doub | 1.33Å | 1.52Å | |
| C15 | C16 | sing | 1.49Å | 1.49Å | |
| C16 | N17 | sing | 1.38Å | 1.39Å | |
| C16 | O18 | doub | 1.22Å | 1.22Å | |
| C19 | C20 | sing | 1.43Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C20 | O24 | sing | 1.35Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.42Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | sing | 1.47Å | 1.52Å | |
| C23 | O24 | sing | 1.36Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.11Å | 1.10Å | |
| C25 | H252 | sing | 1.11Å | 1.10Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.5° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | H1 | 119.9° | 120.5° |
| C1 | C6 | C5 | 118.9° | 120.0° |
| C1 | C6 | C8 | 120.7° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | F | 119.7° | 119.9° |
| C4 | C3 | F | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H5 | 119.8° | 119.5° |
| C6 | C5 | H5 | 119.9° | 120.5° |
| C5 | C6 | C8 | 120.3° | 119.9° |
| C6 | C8 | N12 | 113.3° | 113.0° |
| C6 | C8 | C9 | 108.9° | 111.9° |
| C6 | C8 | H8 | 107.8° | 110.2° |
| N12 | C8 | C9 | 111.2° | 107.9° |
| N12 | C8 | H8 | 105.4° | 107.3° |
| C8 | N12 | C13 | 124.3° | 121.6° |
| C8 | N12 | H12 | 117.9° | 118.2° |
| C9 | C8 | H8 | 110.1° | 106.2° |
| C8 | C9 | O10 | 113.5° | 124.8° |
| C8 | C9 | O11 | 123.6° | 112.9° |
| O10 | C9 | O11 | 122.8° | 122.2° |
| C9 | O11 | H11 | 109.5° | 115.1° |
| C13 | N12 | H12 | 117.8° | 120.2° |
| N12 | C13 | S14 | 123.5° | 117.1° |
| N12 | C13 | N17 | 119.7° | 127.6° |
| S14 | C13 | N17 | 116.8° | 115.3° |
| C13 | S14 | C15 | 89.2° | 89.7° |
| C13 | N17 | C16 | 111.8° | 113.7° |
| S14 | C15 | C19 | 122.0° | 126.0° |
| S14 | C15 | C16 | 111.7° | 110.0° |
| C19 | C15 | C16 | 126.2° | 123.9° |
| C15 | C19 | C20 | 127.2° | 124.8° |
| C15 | C19 | H19 | 116.4° | 117.6° |
| C15 | C16 | N17 | 110.4° | 111.2° |
| C15 | C16 | O18 | 124.7° | 123.3° |
| N17 | C16 | O18 | 124.9° | 125.5° |
| C20 | C19 | H19 | 116.4° | 117.6° |
| C19 | C20 | C21 | 127.0° | 126.6° |
| C19 | C20 | O24 | 125.1° | 121.4° |
| C21 | C20 | O24 | 107.9° | 112.0° |
| C20 | C21 | C22 | 107.6° | 105.4° |
| C20 | C21 | H21 | 126.2° | 127.5° |
| C20 | O24 | C23 | 108.8° | 105.9° |
| C22 | C21 | H21 | 126.2° | 127.1° |
| C21 | C22 | C23 | 108.0° | 106.1° |
| C21 | C22 | H22 | 126.0° | 127.4° |
| C23 | C22 | H22 | 126.0° | 126.5° |
| C22 | C23 | C25 | 127.7° | 133.2° |
| C22 | C23 | O24 | 107.7° | 110.6° |
| C25 | C23 | O24 | 124.6° | 116.3° |
| C23 | C25 | C26 | 113.0° | 113.1° |
| C23 | C25 | H251 | 108.3° | 111.5° |
| C23 | C25 | H252 | 107.5° | 111.4° |
| C26 | C25 | H251 | 108.3° | 108.1° |
| C26 | C25 | H252 | 107.5° | 108.0° |
| C25 | C26 | H261 | 109.5° | 110.7° |
| C25 | C26 | H262 | 109.5° | 111.5° |
| C25 | C26 | H263 | 109.4° | 110.7° |
| H251 | C25 | H252 | 112.3° | 104.3° |
| H261 | C26 | H262 | 109.5° | 108.0° |
| H261 | C26 | H263 | 109.5° | 107.8° |
| H262 | C26 | H263 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.6° | 0.0° |
| C1 | C2 | C3 | F | 176.5° | 180.0° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | C6 | C8 | 176.8° | 180.0° |
| C6 | C1 | C2 | C3 | 3.8° | 0.0° |
| C6 | C1 | C2 | H2 | 176.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.0° |
| C1 | C6 | C5 | C8 | 178.7° | 180.0° |
| C1 | C6 | C5 | H5 | 178.8° | 180.0° |
| C1 | C6 | C8 | N12 | 124.3° | 148.0° |
| C1 | C6 | C8 | C9 | 111.4° | 90.0° |
| C1 | C6 | C8 | H8 | 8.1° | 28.0° |
| H1 | C1 | C2 | C3 | 176.2° | 180.0° |
| H1 | C1 | C2 | H2 | 3.8° | 0.0° |
| H1 | C1 | C6 | C5 | 178.1° | 180.0° |
| H1 | C1 | C6 | C8 | 3.2° | 0.0° |
| C2 | C3 | C4 | F | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| H2 | C2 | C3 | C4 | 177.4° | 180.0° |
| H2 | C2 | C3 | F | 3.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.0° |
| C3 | C4 | C5 | H5 | 177.6° | 180.0° |
| F | C3 | C4 | C5 | 179.6° | 180.0° |
| F | C3 | C4 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 177.7° | 180.0° |
| H4 | C4 | C5 | H5 | 2.4° | 0.0° |
| C5 | C6 | C8 | N12 | 54.4° | 32.0° |
| C5 | C6 | C8 | C9 | 70.0° | 90.0° |
| C5 | C6 | C8 | H8 | 170.6° | 152.1° |
| H5 | C5 | C6 | C8 | 0.2° | 0.1° |
| C6 | C8 | N12 | C9 | 123.1° | 124.3° |
| C6 | C8 | N12 | H8 | 117.7° | 121.7° |
| C6 | C8 | C9 | H8 | 118.0° | 120.3° |
| C6 | C8 | C9 | O10 | 91.8° | 0.3° |
| C6 | C8 | C9 | O11 | 87.7° | 179.0° |
| C6 | C8 | N12 | C13 | 68.8° | 91.7° |
| C6 | C8 | N12 | H12 | 111.2° | 88.2° |
| N12 | C8 | C9 | H8 | 116.4° | 114.8° |
| N12 | C8 | C9 | O10 | 142.6° | 125.2° |
| N12 | C8 | C9 | O11 | 37.9° | 56.1° |
| C8 | N12 | C13 | H12 | 180.0° | 180.0° |
| C8 | N12 | C13 | S14 | 0.9° | 180.0° |
| C8 | N12 | C13 | N17 | 178.9° | 0.0° |
| C8 | C9 | O10 | O11 | 179.5° | 178.6° |
| C8 | C9 | O11 | H11 | 179.5° | 178.8° |
| C9 | C8 | N12 | C13 | 168.1° | 144.0° |
| C9 | C8 | N12 | H12 | 11.9° | 36.0° |
| H8 | C8 | C9 | O10 | 26.2° | 120.0° |
| H8 | C8 | C9 | O11 | 154.3° | 58.7° |
| H8 | C8 | N12 | C13 | 48.8° | 30.0° |
| H8 | C8 | N12 | H12 | 131.2° | 150.1° |
| O10 | C9 | O11 | H11 | 0.0° | 0.1° |
| N12 | C13 | S14 | N17 | 179.8° | 180.0° |
| N12 | C13 | S14 | C15 | 179.1° | 180.0° |
| N12 | C13 | N17 | C16 | 178.8° | 180.0° |
| H12 | N12 | C13 | S14 | 179.1° | 0.0° |
| H12 | N12 | C13 | N17 | 1.1° | 180.0° |
| C13 | S14 | C15 | C19 | 179.7° | 180.0° |
| C13 | S14 | C15 | C16 | 0.1° | 0.0° |
| S14 | C13 | N17 | C16 | 1.0° | 0.0° |
| N17 | C13 | S14 | C15 | 0.6° | 0.0° |
| C13 | N17 | C16 | C15 | 0.9° | 0.0° |
| C13 | N17 | C16 | O18 | 178.9° | 179.9° |
| S14 | C15 | C19 | C16 | 179.7° | 180.0° |
| S14 | C15 | C16 | N17 | 0.5° | 0.0° |
| S14 | C15 | C16 | O18 | 179.3° | 180.0° |
| S14 | C15 | C19 | C20 | 0.1° | 0.1° |
| S14 | C15 | C19 | H19 | 179.8° | 178.3° |
| C19 | C15 | C16 | N17 | 179.8° | 180.0° |
| C19 | C15 | C16 | O18 | 0.4° | 0.1° |
| C15 | C19 | C20 | H19 | 180.0° | 178.2° |
| C15 | C19 | C20 | C21 | 60.6° | 148.3° |
| C15 | C19 | C20 | O24 | 120.8° | 31.8° |
| C15 | C16 | N17 | O18 | 179.8° | 179.9° |
| C16 | C15 | C19 | C20 | 179.9° | 180.0° |
| C16 | C15 | C19 | H19 | 0.1° | 1.7° |
| C19 | C20 | C21 | O24 | 178.7° | 180.0° |
| C19 | C20 | C21 | C22 | 178.9° | 180.0° |
| C19 | C20 | C21 | H21 | 1.1° | 0.1° |
| C19 | C20 | O24 | C23 | 179.2° | 180.0° |
| H19 | C19 | C20 | C21 | 119.3° | 30.0° |
| H19 | C19 | C20 | O24 | 59.2° | 150.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| C21 | C20 | O24 | C23 | 0.4° | 0.0° |
| O24 | C20 | C21 | C22 | 0.2° | 0.0° |
| O24 | C20 | C21 | H21 | 179.8° | 179.9° |
| C20 | O24 | C23 | C22 | 0.5° | 0.0° |
| C20 | O24 | C23 | C25 | 179.2° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C25 | 179.3° | 180.0° |
| C21 | C22 | C23 | O24 | 0.4° | 0.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.9° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| C22 | C23 | C25 | O24 | 179.7° | 180.0° |
| C22 | C23 | C25 | C26 | 131.4° | 90.0° |
| C22 | C23 | C25 | H251 | 108.6° | 148.0° |
| C22 | C23 | C25 | H252 | 13.0° | 32.0° |
| H22 | C22 | C23 | C25 | 0.7° | 0.0° |
| H22 | C22 | C23 | O24 | 179.5° | 180.0° |
| C23 | C25 | C26 | H251 | 120.0° | 123.9° |
| C23 | C25 | C26 | H252 | 118.4° | 123.8° |
| C23 | C25 | H251 | H252 | 118.6° | 120.3° |
| C23 | C25 | C26 | H261 | 66.2° | 59.8° |
| C23 | C25 | C26 | H262 | 53.8° | 179.9° |
| C23 | C25 | C26 | H263 | 173.8° | 59.7° |
| O24 | C23 | C25 | C26 | 48.9° | 90.0° |
| O24 | C23 | C25 | H251 | 71.1° | 32.0° |
| O24 | C23 | C25 | H252 | 167.3° | 148.0° |
| C26 | C25 | H251 | H252 | 118.5° | 114.8° |
| C25 | C26 | H261 | H262 | 120.0° | 122.4° |
| C25 | C26 | H261 | H263 | 120.0° | 121.1° |
| C25 | C26 | H262 | H263 | 120.0° | 121.8° |
| H251 | C25 | C26 | H261 | 173.7° | 176.3° |
| H251 | C25 | C26 | H262 | 66.2° | 56.0° |
| H251 | C25 | C26 | H263 | 53.8° | 64.2° |
| H252 | C25 | C26 | H261 | 52.2° | 64.1° |
| H252 | C25 | C26 | H262 | 172.2° | 56.2° |
| H252 | C25 | C26 | H263 | 67.8° | 176.5° |
| H261 | C26 | H262 | H263 | 120.0° | 116.4° |
