94G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | S1 | doub | 1.42Å | 1.43Å | |
| C12 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.75Å | |
| S1 | O7 | doub | 1.42Å | 1.43Å | |
| S1 | N2 | sing | 1.66Å | 1.65Å | |
| C6 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | CL21 | sing | 1.74Å | 1.76Å | |
| C16 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.39Å | |
| C3 | O11 | doub | 1.22Å | 1.22Å | |
| C3 | N4 | sing | 1.35Å | 1.37Å | |
| N4 | C5 | sing | 1.39Å | 1.40Å | |
| C5 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N10 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | BR20 | sing | 1.89Å | 1.91Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | S1 | C6 | 108.1° | 106.4° |
| O8 | S1 | O7 | 119.8° | 123.2° |
| O8 | S1 | N2 | 104.7° | 106.4° |
| C19 | C12 | C6 | 119.4° | 120.0° |
| C12 | C19 | C16 | 119.4° | 120.0° |
| C19 | C12 | H4 | 120.3° | 120.0° |
| C12 | C19 | H7 | 120.3° | 120.0° |
| C12 | C6 | S1 | 119.5° | 120.0° |
| C12 | C6 | C13 | 120.9° | 120.0° |
| C6 | C12 | H4 | 120.3° | 120.0° |
| C19 | C16 | CL21 | 119.2° | 120.0° |
| C19 | C16 | C18 | 121.5° | 120.0° |
| C16 | C19 | H7 | 120.3° | 120.0° |
| C6 | S1 | O7 | 108.0° | 106.4° |
| C6 | S1 | N2 | 107.5° | 107.2° |
| S1 | C6 | C13 | 119.5° | 120.0° |
| O7 | S1 | N2 | 108.2° | 106.4° |
| S1 | N2 | C3 | 125.6° | 120.0° |
| S1 | N2 | H8 | 117.2° | 120.0° |
| C6 | C13 | C18 | 119.4° | 120.0° |
| C6 | C13 | H3 | 120.3° | 120.0° |
| CL21 | C16 | C18 | 119.3° | 120.0° |
| C16 | C18 | C13 | 119.4° | 119.9° |
| C16 | C18 | H6 | 120.3° | 120.0° |
| C18 | C13 | H3 | 120.3° | 120.0° |
| C13 | C18 | H6 | 120.3° | 120.0° |
| N2 | C3 | O11 | 120.7° | 120.0° |
| N2 | C3 | N4 | 115.6° | 119.9° |
| C3 | N2 | H8 | 117.2° | 120.0° |
| O11 | C3 | N4 | 123.6° | 120.1° |
| C3 | N4 | C5 | 129.8° | 120.0° |
| C3 | N4 | H9 | 115.1° | 120.0° |
| N4 | C5 | N10 | 114.9° | 119.7° |
| N4 | C5 | C9 | 122.0° | 119.7° |
| C5 | N4 | H9 | 115.1° | 120.0° |
| N10 | C5 | C9 | 123.1° | 120.6° |
| C5 | N10 | C15 | 117.3° | 121.7° |
| C5 | C9 | C14 | 117.2° | 119.1° |
| C5 | C9 | H1 | 121.4° | 120.5° |
| N10 | C15 | C17 | 124.1° | 120.9° |
| N10 | C15 | H2 | 118.0° | 119.6° |
| C9 | C14 | C17 | 121.5° | 118.5° |
| C9 | C14 | BR20 | 119.0° | 120.8° |
| C14 | C9 | H1 | 121.4° | 120.5° |
| C15 | C17 | C14 | 116.8° | 119.3° |
| C17 | C15 | H2 | 117.9° | 119.5° |
| C15 | C17 | H5 | 121.6° | 120.4° |
| C17 | C14 | BR20 | 119.5° | 120.8° |
| C14 | C17 | H5 | 121.6° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | S1 | C6 | C12 | 23.1° | 156.2° |
| O8 | S1 | C6 | O7 | 130.9° | 132.9° |
| O8 | S1 | C6 | N2 | 112.5° | 113.5° |
| O8 | S1 | O7 | N2 | 119.7° | 122.9° |
| O8 | S1 | C6 | C13 | 154.5° | 23.6° |
| O8 | S1 | N2 | C3 | 151.1° | 178.6° |
| O8 | S1 | N2 | H8 | 28.9° | 1.4° |
| C19 | C12 | C6 | H4 | 180.0° | 180.0° |
| C12 | C19 | C16 | H7 | 180.0° | 179.9° |
| C19 | C12 | C6 | S1 | 179.0° | 179.7° |
| C19 | C12 | C6 | C13 | 1.5° | 0.0° |
| C12 | C19 | C16 | CL21 | 180.0° | 180.0° |
| C12 | C19 | C16 | C18 | 0.2° | 0.0° |
| C6 | C12 | C19 | C16 | 0.5° | 0.0° |
| C12 | C6 | S1 | C13 | 177.5° | 179.8° |
| C12 | C6 | S1 | O7 | 154.0° | 23.3° |
| C12 | C6 | S1 | N2 | 89.5° | 90.3° |
| C12 | C6 | C13 | C18 | 1.7° | 0.1° |
| C12 | C6 | C13 | H3 | 178.3° | 180.0° |
| C6 | C12 | C19 | H7 | 179.4° | 179.9° |
| C19 | C16 | CL21 | C18 | 179.8° | 180.0° |
| C19 | C16 | C18 | C13 | 0.0° | 0.0° |
| C16 | C19 | C12 | H4 | 179.5° | 179.9° |
| C19 | C16 | C18 | H6 | 179.9° | 179.9° |
| C6 | S1 | O7 | N2 | 116.1° | 114.1° |
| S1 | C6 | C13 | C18 | 179.2° | 179.7° |
| C6 | S1 | N2 | C3 | 94.0° | 65.0° |
| S1 | C6 | C13 | H3 | 0.8° | 0.3° |
| S1 | C6 | C12 | H4 | 1.0° | 0.2° |
| C6 | S1 | N2 | H8 | 86.0° | 115.0° |
| O7 | S1 | C6 | C13 | 23.5° | 156.5° |
| O7 | S1 | N2 | C3 | 22.4° | 48.5° |
| O7 | S1 | N2 | H8 | 157.6° | 131.5° |
| N2 | S1 | C6 | C13 | 93.0° | 90.0° |
| S1 | N2 | C3 | H8 | 180.0° | 180.0° |
| S1 | N2 | C3 | O11 | 3.1° | 0.0° |
| S1 | N2 | C3 | N4 | 179.1° | 180.0° |
| C6 | C13 | C18 | C16 | 0.9° | 0.1° |
| C6 | C13 | C18 | H3 | 180.0° | 180.0° |
| C13 | C6 | C12 | H4 | 178.5° | 180.0° |
| C6 | C13 | C18 | H6 | 179.1° | 180.0° |
| CL21 | C16 | C18 | C13 | 179.8° | 180.0° |
| CL21 | C16 | C18 | H6 | 0.2° | 0.0° |
| CL21 | C16 | C19 | H7 | 0.0° | 0.1° |
| C16 | C18 | C13 | H6 | 180.0° | 179.9° |
| C16 | C18 | C13 | H3 | 179.1° | 180.0° |
| C18 | C16 | C19 | H7 | 179.8° | 180.0° |
| N2 | C3 | O11 | N4 | 177.7° | 180.0° |
| N2 | C3 | N4 | C5 | 178.7° | 174.9° |
| N2 | C3 | N4 | H9 | 1.3° | 5.1° |
| O11 | C3 | N4 | C5 | 3.6° | 5.1° |
| O11 | C3 | N2 | H8 | 176.9° | 180.0° |
| O11 | C3 | N4 | H9 | 176.5° | 174.9° |
| C3 | N4 | C5 | H9 | 180.0° | 180.0° |
| C3 | N4 | C5 | N10 | 167.4° | 5.4° |
| C3 | N4 | C5 | C9 | 9.1° | 174.9° |
| N4 | C3 | N2 | H8 | 1.0° | 0.0° |
| N4 | C5 | N10 | C9 | 176.5° | 179.8° |
| N4 | C5 | N10 | C15 | 178.3° | 179.8° |
| N4 | C5 | C9 | C14 | 178.1° | 179.8° |
| N4 | C5 | C9 | H1 | 1.9° | 0.2° |
| N10 | C5 | C9 | C14 | 1.8° | 0.0° |
| C5 | N10 | C15 | C17 | 0.7° | 0.0° |
| N10 | C5 | C9 | H1 | 178.2° | 180.0° |
| C5 | N10 | C15 | H2 | 179.3° | 180.0° |
| N10 | C5 | N4 | H9 | 12.6° | 174.6° |
| C9 | C5 | N10 | C15 | 1.8° | 0.0° |
| C5 | C9 | C14 | H1 | 180.0° | 180.0° |
| C5 | C9 | C14 | C17 | 0.8° | 0.0° |
| C5 | C9 | C14 | BR20 | 179.2° | 180.0° |
| C9 | C5 | N4 | H9 | 170.9° | 5.2° |
| N10 | C15 | C17 | H2 | 180.0° | 180.0° |
| N10 | C15 | C17 | C14 | 0.2° | 0.0° |
| N10 | C15 | C17 | H5 | 179.8° | 179.9° |
| C9 | C14 | C17 | C15 | 0.1° | 0.0° |
| C9 | C14 | C17 | BR20 | 180.0° | 180.0° |
| C9 | C14 | C17 | H5 | 179.9° | 179.9° |
| C15 | C17 | C14 | H5 | 180.0° | 180.0° |
| C15 | C17 | C14 | BR20 | 179.9° | 180.0° |
| C17 | C14 | C9 | H1 | 179.2° | 180.0° |
| C14 | C17 | C15 | H2 | 179.8° | 180.0° |
| BR20 | C14 | C9 | H1 | 0.8° | 0.0° |
| BR20 | C14 | C17 | H5 | 0.2° | 0.0° |
| H2 | C15 | C17 | H5 | 0.2° | 0.0° |
| H3 | C13 | C18 | H6 | 0.9° | 0.1° |
| H4 | C12 | C19 | H7 | 0.6° | 0.0° |
