96J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S1 | doub | 1.42Å | 1.43Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.75Å | |
| S1 | O11 | doub | 1.42Å | 1.43Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| C10 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.51Å | 1.51Å | |
| N4 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | O13 | doub | 1.22Å | 1.23Å | |
| C6 | N5 | sing | 1.35Å | 1.39Å | |
| N5 | C2 | sing | 1.40Å | 1.39Å | |
| BR15 | C3 | sing | 1.89Å | 1.88Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | S7 | sing | 1.72Å | 1.72Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| S7 | N8 | sing | 1.70Å | 1.65Å | Aromatic |
| C9 | N8 | doub | 1.30Å | 1.33Å | Aromatic |
| C9 | C17 | sing | 1.51Å | 1.49Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S1 | C10 | 107.9° | 106.4° |
| O12 | S1 | O11 | 119.6° | 123.1° |
| O12 | S1 | N4 | 104.5° | 106.4° |
| C19 | C18 | C10 | 118.8° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | H5 | 120.6° | 120.0° |
| C18 | C19 | H6 | 119.8° | 120.0° |
| C18 | C10 | S1 | 119.9° | 120.0° |
| C18 | C10 | C14 | 121.1° | 120.0° |
| C10 | C18 | H5 | 120.6° | 120.0° |
| C19 | C20 | C16 | 121.2° | 120.0° |
| C20 | C19 | H6 | 119.8° | 120.0° |
| C19 | C20 | H7 | 119.4° | 120.0° |
| C10 | S1 | O11 | 107.7° | 106.4° |
| C10 | S1 | N4 | 108.2° | 107.2° |
| S1 | C10 | C14 | 118.8° | 120.0° |
| O11 | S1 | N4 | 108.4° | 106.4° |
| S1 | N4 | C6 | 129.1° | 120.0° |
| S1 | N4 | H11 | 115.5° | 120.0° |
| C10 | C14 | C16 | 120.1° | 120.0° |
| C10 | C14 | H1 | 119.9° | 120.0° |
| C20 | C16 | C14 | 118.3° | 120.0° |
| C20 | C16 | C21 | 120.9° | 120.0° |
| C16 | C20 | H7 | 119.4° | 120.0° |
| C14 | C16 | C21 | 120.8° | 120.0° |
| C16 | C14 | H1 | 119.9° | 120.0° |
| C16 | C21 | H8 | 109.5° | 109.4° |
| C16 | C21 | H9 | 109.5° | 109.5° |
| C16 | C21 | H10 | 109.5° | 109.5° |
| N4 | C6 | O13 | 121.2° | 120.0° |
| N4 | C6 | N5 | 115.8° | 120.0° |
| C6 | N4 | H11 | 115.5° | 120.0° |
| O13 | C6 | N5 | 123.0° | 120.0° |
| C6 | N5 | C2 | 121.0° | 120.0° |
| C6 | N5 | H12 | 119.5° | 120.0° |
| N5 | C2 | C3 | 123.5° | 127.2° |
| N5 | C2 | S7 | 128.6° | 127.3° |
| C2 | N5 | H12 | 119.5° | 120.1° |
| BR15 | C3 | C2 | 122.7° | 122.8° |
| BR15 | C3 | C9 | 125.1° | 122.7° |
| C3 | C2 | S7 | 108.0° | 105.5° |
| C2 | C3 | C9 | 112.3° | 114.6° |
| C2 | S7 | N8 | 94.7° | 95.7° |
| C3 | C9 | N8 | 114.8° | 117.0° |
| C3 | C9 | C17 | 128.4° | 121.5° |
| S7 | N8 | C9 | 110.3° | 107.2° |
| N8 | C9 | C17 | 116.8° | 121.5° |
| C9 | C17 | H2 | 109.5° | 109.5° |
| C9 | C17 | H3 | 109.5° | 109.5° |
| C9 | C17 | H4 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.4° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H8 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S1 | C10 | C18 | 35.4° | 156.2° |
| O12 | S1 | C10 | O11 | 130.4° | 132.9° |
| O12 | S1 | C10 | N4 | 112.5° | 113.5° |
| O12 | S1 | O11 | N4 | 119.5° | 122.9° |
| O12 | S1 | C10 | C14 | 140.8° | 23.5° |
| O12 | S1 | N4 | C6 | 172.4° | 178.5° |
| O12 | S1 | N4 | H11 | 7.6° | 1.4° |
| C19 | C18 | C10 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C19 | C18 | C10 | S1 | 178.5° | 179.7° |
| C19 | C18 | C10 | C14 | 2.3° | 0.0° |
| C18 | C19 | C20 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | H7 | 179.8° | 179.9° |
| C10 | C18 | C19 | C20 | 1.3° | 0.0° |
| C18 | C10 | S1 | C14 | 176.2° | 179.7° |
| C18 | C10 | S1 | O11 | 165.8° | 23.3° |
| C18 | C10 | S1 | N4 | 77.1° | 90.3° |
| C18 | C10 | C14 | C16 | 1.9° | 0.0° |
| C18 | C10 | C14 | H1 | 178.1° | 180.0° |
| C10 | C18 | C19 | H6 | 178.7° | 180.0° |
| C19 | C20 | C16 | H7 | 180.0° | 179.9° |
| C19 | C20 | C16 | C14 | 0.7° | 0.0° |
| C19 | C20 | C16 | C21 | 179.7° | 180.0° |
| C20 | C19 | C18 | H5 | 178.8° | 179.9° |
| C10 | S1 | O11 | N4 | 116.9° | 114.1° |
| S1 | C10 | C14 | C16 | 178.1° | 179.7° |
| C10 | S1 | N4 | C6 | 72.8° | 65.0° |
| S1 | C10 | C14 | H1 | 1.9° | 0.3° |
| S1 | C10 | C18 | H5 | 1.5° | 0.2° |
| C10 | S1 | N4 | H11 | 107.2° | 114.9° |
| O11 | S1 | C10 | C14 | 10.4° | 156.4° |
| O11 | S1 | N4 | C6 | 43.8° | 48.6° |
| O11 | S1 | N4 | H11 | 136.2° | 131.5° |
| N4 | S1 | C10 | C14 | 106.6° | 90.0° |
| S1 | N4 | C6 | H11 | 180.0° | 179.9° |
| S1 | N4 | C6 | O13 | 3.1° | 0.1° |
| S1 | N4 | C6 | N5 | 177.9° | 179.7° |
| C10 | C14 | C16 | C20 | 0.4° | 0.0° |
| C10 | C14 | C16 | H1 | 180.0° | 180.0° |
| C10 | C14 | C16 | C21 | 179.2° | 180.0° |
| C14 | C10 | C18 | H5 | 177.7° | 179.9° |
| C20 | C16 | C14 | C21 | 179.6° | 180.0° |
| C20 | C16 | C14 | H1 | 179.6° | 180.0° |
| C16 | C20 | C19 | H6 | 179.8° | 180.0° |
| C20 | C16 | C21 | H8 | 89.8° | 90.0° |
| C20 | C16 | C21 | H9 | 150.2° | 30.0° |
| C20 | C16 | C21 | H10 | 30.2° | 150.0° |
| C14 | C16 | C20 | H7 | 179.4° | 179.9° |
| C14 | C16 | C21 | H8 | 89.8° | 90.0° |
| C14 | C16 | C21 | H9 | 30.2° | 150.0° |
| C14 | C16 | C21 | H10 | 150.2° | 30.0° |
| C21 | C16 | C14 | H1 | 0.8° | 0.0° |
| C21 | C16 | C20 | H7 | 0.2° | 0.1° |
| C16 | C21 | H8 | H9 | 120.0° | 120.0° |
| C16 | C21 | H8 | H10 | 120.0° | 120.0° |
| C16 | C21 | H9 | H10 | 120.0° | 120.0° |
| N4 | C6 | O13 | N5 | 179.0° | 179.8° |
| N4 | C6 | N5 | C2 | 179.6° | 179.8° |
| N4 | C6 | N5 | H12 | 0.4° | 0.2° |
| O13 | C6 | N5 | C2 | 0.6° | 0.1° |
| O13 | C6 | N4 | H11 | 176.9° | 180.0° |
| O13 | C6 | N5 | H12 | 179.4° | 180.0° |
| C6 | N5 | C2 | H12 | 180.0° | 180.0° |
| C6 | N5 | C2 | C3 | 178.3° | 180.0° |
| C6 | N5 | C2 | S7 | 0.9° | 0.0° |
| N5 | C6 | N4 | H11 | 2.1° | 0.1° |
| N5 | C2 | C3 | BR15 | 1.1° | 0.0° |
| N5 | C2 | C3 | S7 | 179.3° | 180.0° |
| N5 | C2 | C3 | C9 | 179.5° | 180.0° |
| N5 | C2 | S7 | N8 | 179.2° | 180.0° |
| BR15 | C3 | C2 | C9 | 179.4° | 179.9° |
| BR15 | C3 | C2 | S7 | 179.5° | 180.0° |
| BR15 | C3 | C9 | N8 | 179.8° | 180.0° |
| BR15 | C3 | C9 | C17 | 0.4° | 0.2° |
| C3 | C2 | S7 | N8 | 0.1° | 0.0° |
| C2 | C3 | C9 | N8 | 0.4° | 0.1° |
| C2 | C3 | C9 | C17 | 179.8° | 179.8° |
| C3 | C2 | N5 | H12 | 1.7° | 0.0° |
| S7 | C2 | C3 | C9 | 0.2° | 0.0° |
| C2 | S7 | N8 | C9 | 0.3° | 0.0° |
| S7 | C2 | N5 | H12 | 179.1° | 180.0° |
| C3 | C9 | N8 | S7 | 0.5° | 0.1° |
| C3 | C9 | N8 | C17 | 179.8° | 179.8° |
| C3 | C9 | C17 | H2 | 179.8° | 90.2° |
| C3 | C9 | C17 | H3 | 60.2° | 29.8° |
| C3 | C9 | C17 | H4 | 59.8° | 149.7° |
| S7 | N8 | C9 | C17 | 179.7° | 179.8° |
| N8 | C9 | C17 | H2 | 0.0° | 90.0° |
| N8 | C9 | C17 | H3 | 120.0° | 150.0° |
| N8 | C9 | C17 | H4 | 120.0° | 30.1° |
| C9 | C17 | H2 | H3 | 120.0° | 120.0° |
| C9 | C17 | H2 | H4 | 120.0° | 120.1° |
| C9 | C17 | H3 | H4 | 120.0° | 120.0° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H5 | C18 | C19 | H6 | 1.3° | 0.0° |
| H6 | C19 | C20 | H7 | 0.2° | 0.0° |
| H8 | C21 | H9 | H10 | 120.0° | 120.0° |
