94V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C16 | sing | 1.74Å | 1.72Å | |
| N3 | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C2 | sing | 1.39Å | 1.37Å | |
| N7 | C10 | sing | 1.35Å | 1.38Å | |
| C16 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.38Å | |
| N9 | S8 | sing | 1.66Å | 1.64Å | |
| C2 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| O13 | S8 | doub | 1.42Å | 1.43Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C14 | S8 | sing | 1.76Å | 1.78Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| S8 | O12 | doub | 1.42Å | 1.43Å | |
| C19 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C5 | BR6 | sing | 1.89Å | 1.87Å | |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C16 | C18 | 118.0° | 120.0° |
| CL20 | C16 | C14 | 121.4° | 120.1° |
| C4 | N3 | C2 | 109.7° | 117.0° |
| N3 | C4 | C5 | 114.8° | 114.5° |
| N3 | C4 | H1 | 122.6° | 122.8° |
| N3 | C2 | N7 | 121.0° | 125.0° |
| N3 | C2 | S1 | 115.6° | 110.1° |
| C2 | N7 | C10 | 123.5° | 120.0° |
| N7 | C2 | S1 | 123.3° | 124.9° |
| C2 | N7 | H6 | 118.2° | 120.0° |
| N7 | C10 | N9 | 116.9° | 120.0° |
| N7 | C10 | O11 | 122.5° | 120.0° |
| C10 | N7 | H6 | 118.3° | 120.0° |
| C18 | C16 | C14 | 120.6° | 120.0° |
| C16 | C18 | C19 | 119.5° | 120.0° |
| C16 | C18 | H4 | 120.2° | 120.0° |
| C16 | C14 | S8 | 123.3° | 120.0° |
| C16 | C14 | C15 | 119.2° | 120.0° |
| C18 | C19 | C17 | 120.3° | 120.0° |
| C19 | C18 | H4 | 120.2° | 120.0° |
| C18 | C19 | H5 | 119.8° | 120.0° |
| C4 | C5 | S1 | 112.0° | 108.0° |
| C4 | C5 | BR6 | 128.4° | 126.0° |
| C5 | C4 | H1 | 122.6° | 122.7° |
| C10 | N9 | S8 | 122.7° | 120.0° |
| N9 | C10 | O11 | 120.6° | 120.0° |
| C10 | N9 | H7 | 118.6° | 119.9° |
| N9 | S8 | O13 | 105.5° | 106.4° |
| N9 | S8 | C14 | 107.2° | 107.3° |
| N9 | S8 | O12 | 107.0° | 106.4° |
| S8 | N9 | H7 | 118.7° | 120.1° |
| C2 | S1 | C5 | 87.7° | 90.4° |
| O13 | S8 | C14 | 109.3° | 106.4° |
| O13 | S8 | O12 | 119.1° | 123.1° |
| S8 | C14 | C15 | 117.5° | 120.0° |
| C14 | S8 | O12 | 108.1° | 106.4° |
| C14 | C15 | C17 | 119.9° | 120.0° |
| C14 | C15 | H2 | 120.0° | 120.0° |
| C19 | C17 | C15 | 120.5° | 120.0° |
| C19 | C17 | H3 | 119.8° | 120.0° |
| C17 | C19 | H5 | 119.8° | 120.0° |
| S1 | C5 | BR6 | 119.6° | 126.0° |
| C17 | C15 | H2 | 120.1° | 120.0° |
| C15 | C17 | H3 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C16 | C18 | C14 | 179.5° | 179.9° |
| CL20 | C16 | C18 | C19 | 179.9° | 179.6° |
| CL20 | C16 | C14 | S8 | 1.1° | 0.0° |
| CL20 | C16 | C14 | C15 | 179.7° | 180.0° |
| CL20 | C16 | C18 | H4 | 0.0° | 0.0° |
| C4 | N3 | C2 | N7 | 178.9° | 180.0° |
| N3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | N3 | C2 | S1 | 1.7° | 0.1° |
| N3 | C4 | C5 | S1 | 0.0° | 0.0° |
| N3 | C4 | C5 | BR6 | 180.0° | 179.7° |
| N3 | C2 | N7 | S1 | 177.0° | 179.9° |
| N3 | C2 | N7 | C10 | 159.2° | 0.1° |
| C2 | N3 | C4 | C5 | 1.1° | 0.0° |
| N3 | C2 | S1 | C5 | 1.5° | 0.0° |
| C2 | N3 | C4 | H1 | 178.9° | 180.0° |
| N3 | C2 | N7 | H6 | 20.8° | 180.0° |
| C2 | N7 | C10 | H6 | 180.0° | 179.9° |
| C2 | N7 | C10 | N9 | 179.4° | 180.0° |
| C2 | N7 | C10 | O11 | 0.6° | 0.1° |
| N7 | C2 | S1 | C5 | 178.6° | 180.0° |
| N7 | C10 | N9 | O11 | 180.0° | 180.0° |
| N7 | C10 | N9 | S8 | 177.6° | 174.9° |
| C10 | N7 | C2 | S1 | 17.7° | 180.0° |
| N7 | C10 | N9 | H7 | 2.4° | 5.0° |
| C16 | C18 | C19 | H4 | 180.0° | 179.6° |
| C18 | C16 | C14 | S8 | 179.4° | 180.0° |
| C18 | C16 | C14 | C15 | 0.8° | 0.0° |
| C16 | C18 | C19 | C17 | 0.1° | 0.6° |
| C16 | C18 | C19 | H5 | 179.9° | 179.9° |
| C14 | C16 | C18 | C19 | 0.4° | 0.3° |
| C16 | C14 | S8 | N9 | 81.7° | 64.1° |
| C16 | C14 | S8 | O13 | 32.2° | 177.7° |
| C16 | C14 | S8 | C15 | 178.6° | 180.0° |
| C16 | C14 | S8 | O12 | 163.2° | 49.4° |
| C16 | C14 | C15 | C17 | 0.9° | 0.0° |
| C16 | C14 | C15 | H2 | 179.1° | 179.7° |
| C14 | C16 | C18 | H4 | 179.6° | 179.9° |
| C18 | C19 | C17 | H5 | 180.0° | 179.4° |
| C18 | C19 | C17 | C15 | 0.1° | 0.6° |
| C18 | C19 | C17 | H3 | 179.9° | 179.4° |
| C4 | C5 | S1 | C2 | 0.8° | 0.0° |
| C4 | C5 | S1 | BR6 | 180.0° | 179.7° |
| C10 | N9 | S8 | H7 | 180.0° | 179.9° |
| C10 | N9 | S8 | O13 | 160.7° | 50.5° |
| C10 | N9 | S8 | C14 | 82.9° | 63.1° |
| C10 | N9 | S8 | O12 | 32.9° | 176.6° |
| N9 | C10 | N7 | H6 | 0.6° | 0.1° |
| N9 | S8 | O13 | C14 | 115.0° | 114.1° |
| N9 | S8 | O13 | O12 | 120.1° | 122.9° |
| S8 | N9 | C10 | O11 | 2.4° | 5.0° |
| N9 | S8 | C14 | O12 | 115.1° | 113.6° |
| N9 | S8 | C14 | C15 | 99.7° | 115.9° |
| C2 | S1 | C5 | BR6 | 179.2° | 179.7° |
| S1 | C2 | N7 | H6 | 162.3° | 0.1° |
| O13 | S8 | C14 | O12 | 131.0° | 132.9° |
| O13 | S8 | C14 | C15 | 146.4° | 2.3° |
| O13 | S8 | N9 | H7 | 19.3° | 129.6° |
| O11 | C10 | N7 | H6 | 179.4° | 180.0° |
| O11 | C10 | N9 | H7 | 177.6° | 175.0° |
| S8 | C14 | C15 | C17 | 179.5° | 180.0° |
| S8 | C14 | C15 | H2 | 0.5° | 0.3° |
| C14 | S8 | N9 | H7 | 97.1° | 116.9° |
| C15 | C14 | S8 | O12 | 15.4° | 130.6° |
| C14 | C15 | C17 | C19 | 0.5° | 0.3° |
| C14 | C15 | C17 | H2 | 180.0° | 179.8° |
| C14 | C15 | C17 | H3 | 179.4° | 179.7° |
| O12 | S8 | N9 | H7 | 147.1° | 3.3° |
| C19 | C17 | C15 | H3 | 180.0° | 180.0° |
| C19 | C17 | C15 | H2 | 179.5° | 180.0° |
| C17 | C19 | C18 | H4 | 179.9° | 179.8° |
| S1 | C5 | C4 | H1 | 180.0° | 180.0° |
| BR6 | C5 | C4 | H1 | 0.0° | 0.2° |
| C15 | C17 | C19 | H5 | 179.9° | 179.9° |
| H2 | C15 | C17 | H3 | 0.5° | 0.1° |
| H3 | C17 | C19 | H5 | 0.1° | 0.0° |
| H4 | C18 | C19 | H5 | 0.1° | 0.4° |
