RO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C17 | sing | 1.74Å | 1.80Å | |
| S1 | C2 | sing | 1.72Å | 1.73Å | |
| S1 | C5 | sing | 1.77Å | 1.71Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| C2 | N7 | doub | 1.33Å | 1.34Å | |
| N3 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.33Å | 1.35Å | |
| C5 | BR6 | sing | 1.89Å | 1.91Å | |
| N7 | C10 | sing | 1.34Å | 1.34Å | |
| S8 | N9 | sing | 1.66Å | 1.52Å | |
| S8 | O12 | doub | 1.42Å | 1.43Å | |
| S8 | O13 | doub | 1.42Å | 1.43Å | |
| S8 | C14 | sing | 1.76Å | 1.72Å | |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C17 | C15 | 119.9° | 120.0° |
| CL | C17 | C19 | 119.8° | 120.0° |
| C2 | S1 | C5 | 86.4° | 94.9° |
| S1 | C2 | N3 | 115.2° | 105.8° |
| S1 | C2 | N7 | 120.0° | 127.0° |
| S1 | C5 | C4 | 115.0° | 105.5° |
| S1 | C5 | BR6 | 120.9° | 127.3° |
| N3 | C2 | N7 | 124.6° | 127.1° |
| C2 | N3 | C4 | 110.6° | 117.0° |
| C2 | N3 | HN3 | 124.7° | 121.5° |
| C2 | N7 | C10 | 128.1° | 120.0° |
| N3 | C4 | C5 | 112.7° | 116.7° |
| C4 | N3 | HN3 | 124.7° | 121.5° |
| N3 | C4 | H4 | 123.7° | 121.7° |
| C4 | C5 | BR6 | 124.1° | 127.2° |
| C5 | C4 | H4 | 123.6° | 121.6° |
| N7 | C10 | N9 | 115.3° | 120.0° |
| N7 | C10 | O11 | 123.5° | 120.0° |
| N9 | S8 | O12 | 108.3° | 106.4° |
| N9 | S8 | O13 | 108.7° | 106.4° |
| N9 | S8 | C14 | 114.3° | 107.2° |
| S8 | N9 | C10 | 125.4° | 120.0° |
| S8 | N9 | HN9 | 117.3° | 120.0° |
| O12 | S8 | O13 | 107.5° | 123.2° |
| O12 | S8 | C14 | 108.7° | 106.4° |
| O13 | S8 | C14 | 109.0° | 106.4° |
| S8 | C14 | C15 | 119.6° | 120.0° |
| S8 | C14 | C16 | 120.3° | 119.9° |
| N9 | C10 | O11 | 121.1° | 120.0° |
| C10 | N9 | HN9 | 117.3° | 120.0° |
| C15 | C14 | C16 | 120.1° | 120.0° |
| C14 | C15 | C17 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | C16 | C18 | 120.4° | 120.0° |
| C14 | C16 | H16 | 119.8° | 120.0° |
| C15 | C17 | C19 | 120.4° | 120.0° |
| C17 | C15 | H15 | 120.1° | 120.1° |
| C16 | C18 | C19 | 119.7° | 120.0° |
| C18 | C16 | H16 | 119.8° | 120.0° |
| C16 | C18 | H18 | 120.2° | 120.0° |
| C17 | C19 | C18 | 119.7° | 120.0° |
| C17 | C19 | H19 | 120.1° | 120.0° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C17 | C15 | C14 | 179.6° | 180.0° |
| CL | C17 | C15 | C19 | 179.3° | 180.0° |
| CL | C17 | C19 | C18 | 179.5° | 179.7° |
| CL | C17 | C15 | H15 | 0.4° | 0.0° |
| CL | C17 | C19 | H19 | 0.5° | 0.0° |
| S1 | C2 | N3 | N7 | 175.1° | 180.0° |
| S1 | C2 | N3 | C4 | 2.5° | 0.0° |
| C2 | S1 | C5 | C4 | 1.3° | 0.0° |
| C2 | S1 | C5 | BR6 | 179.2° | 180.0° |
| S1 | C2 | N7 | C10 | 3.2° | 0.0° |
| S1 | C2 | N3 | HN3 | 177.5° | 180.0° |
| C5 | S1 | C2 | N3 | 2.2° | 0.0° |
| C5 | S1 | C2 | N7 | 177.5° | 180.0° |
| S1 | C5 | C4 | N3 | 0.1° | 0.0° |
| S1 | C5 | C4 | BR6 | 179.5° | 179.9° |
| S1 | C5 | C4 | H4 | 179.9° | 180.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 1.5° | 0.0° |
| N3 | C2 | N7 | C10 | 178.0° | 180.0° |
| C2 | N3 | C4 | H4 | 178.5° | 179.9° |
| N7 | C2 | N3 | C4 | 177.6° | 180.0° |
| C2 | N7 | C10 | N9 | 177.4° | 180.0° |
| C2 | N7 | C10 | O11 | 4.1° | 0.0° |
| N7 | C2 | N3 | HN3 | 2.5° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | BR6 | 179.7° | 180.0° |
| C5 | C4 | N3 | HN3 | 178.5° | 179.9° |
| BR6 | C5 | C4 | H4 | 0.3° | 0.1° |
| N7 | C10 | N9 | S8 | 178.5° | 180.0° |
| N7 | C10 | N9 | O11 | 178.6° | 180.0° |
| N7 | C10 | N9 | HN9 | 1.5° | 0.0° |
| N9 | S8 | O12 | O13 | 117.3° | 122.9° |
| N9 | S8 | O12 | C14 | 124.8° | 114.1° |
| N9 | S8 | O13 | C14 | 125.2° | 114.1° |
| S8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| S8 | N9 | C10 | O11 | 2.9° | 0.0° |
| N9 | S8 | C14 | C15 | 100.4° | 90.0° |
| N9 | S8 | C14 | C16 | 82.0° | 90.3° |
| O12 | S8 | O13 | C14 | 117.7° | 123.0° |
| O12 | S8 | N9 | C10 | 47.4° | 178.5° |
| O12 | S8 | C14 | C15 | 20.8° | 23.5° |
| O12 | S8 | C14 | C16 | 156.9° | 156.2° |
| O12 | S8 | N9 | HN9 | 132.6° | 1.5° |
| O13 | S8 | N9 | C10 | 163.9° | 48.6° |
| O13 | S8 | C14 | C15 | 137.8° | 156.4° |
| O13 | S8 | C14 | C16 | 39.9° | 23.3° |
| O13 | S8 | N9 | HN9 | 16.1° | 131.4° |
| C14 | S8 | N9 | C10 | 74.0° | 65.0° |
| S8 | C14 | C15 | C16 | 177.7° | 179.7° |
| S8 | C14 | C15 | C17 | 179.6° | 180.0° |
| S8 | C14 | C16 | C18 | 179.4° | 180.0° |
| C14 | S8 | N9 | HN9 | 106.0° | 115.0° |
| S8 | C14 | C15 | H15 | 0.5° | 0.0° |
| S8 | C14 | C16 | H16 | 0.7° | 0.0° |
| O11 | C10 | N9 | HN9 | 177.1° | 180.0° |
| C14 | C15 | C17 | H15 | 180.0° | 179.9° |
| C15 | C14 | C16 | C18 | 1.7° | 0.3° |
| C14 | C15 | C17 | C19 | 1.2° | 0.1° |
| C15 | C14 | C16 | H16 | 178.3° | 179.7° |
| C16 | C14 | C15 | C17 | 1.9° | 0.3° |
| C14 | C16 | C18 | H16 | 180.0° | 180.0° |
| C14 | C16 | C18 | C19 | 0.8° | 0.0° |
| C16 | C14 | C15 | H15 | 178.1° | 179.7° |
| C14 | C16 | C18 | H18 | 179.3° | 180.0° |
| C15 | C17 | C19 | C18 | 0.2° | 0.3° |
| C15 | C17 | C19 | H19 | 179.8° | 180.0° |
| C16 | C18 | C19 | C17 | 0.0° | 0.3° |
| C16 | C18 | C19 | H18 | 180.0° | 180.0° |
| C16 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C17 | C15 | H15 | 178.9° | 180.0° |
| C17 | C19 | C18 | H18 | 180.0° | 179.7° |
| C19 | C18 | C16 | H16 | 179.3° | 179.9° |
| HN3 | N3 | C4 | H4 | 1.5° | 0.0° |
| H16 | C16 | C18 | H18 | 0.7° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
