L9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| O2 | C7 | sing | 1.43Å | 1.42Å | |
| C3 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | S | sing | 1.76Å | 1.78Å | |
| N | S | sing | 1.66Å | 1.60Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 109.6° | 109.5° |
| C6 | C5 | C4 | 114.9° | 109.5° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C6 | C5 | H4 | 108.1° | 109.4° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.4° |
| C6 | C7 | O2 | 111.9° | 109.5° |
| C7 | C6 | H5 | 109.4° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C5 | C4 | C3 | 113.7° | 109.5° |
| C5 | C4 | H1 | 108.4° | 109.4° |
| C5 | C4 | H2 | 108.4° | 109.4° |
| C4 | C5 | H3 | 108.1° | 109.5° |
| C4 | C5 | H4 | 108.1° | 109.5° |
| C4 | C3 | C8 | 120.9° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C3 | C4 | H1 | 108.4° | 109.5° |
| C3 | C4 | H2 | 108.4° | 109.5° |
| O2 | C7 | H7 | 108.9° | 109.5° |
| O2 | C7 | H8 | 108.8° | 109.4° |
| C7 | O2 | H15 | 109.5° | 114.0° |
| C8 | C3 | C2 | 118.5° | 120.0° |
| C3 | C8 | C9 | 121.5° | 120.0° |
| C3 | C8 | H9 | 119.2° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C3 | C2 | H14 | 119.5° | 120.0° |
| C8 | C9 | C | 118.8° | 119.9° |
| C9 | C8 | H9 | 119.2° | 120.0° |
| C8 | C9 | H10 | 120.6° | 120.0° |
| C2 | C1 | C | 119.4° | 120.0° |
| C2 | C1 | H13 | 120.3° | 120.0° |
| C1 | C2 | H14 | 119.4° | 120.0° |
| C9 | C | C1 | 120.7° | 120.0° |
| C9 | C | S | 119.2° | 119.9° |
| C | C9 | H10 | 120.6° | 120.1° |
| C1 | C | S | 120.1° | 120.0° |
| C | C1 | H13 | 120.3° | 120.0° |
| C | S | N | 108.6° | 107.2° |
| C | S | O1 | 105.6° | 106.4° |
| C | S | O | 106.8° | 106.5° |
| N | S | O1 | 109.0° | 106.4° |
| N | S | O | 109.5° | 106.4° |
| S | N | H11 | 109.5° | 120.0° |
| S | N | H12 | 109.5° | 120.0° |
| O1 | S | O | 117.0° | 123.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | N | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 119.9° |
| C6 | C5 | C4 | H3 | 120.8° | 120.0° |
| C6 | C5 | C4 | H4 | 120.8° | 120.0° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | C6 | C7 | O2 | 168.2° | 180.0° |
| C6 | C5 | C4 | H1 | 59.4° | 60.0° |
| C6 | C5 | C4 | H2 | 59.4° | 60.0° |
| C6 | C5 | H3 | H4 | 117.6° | 119.9° |
| C5 | C6 | H5 | H6 | 119.9° | 119.9° |
| C5 | C6 | C7 | H7 | 47.8° | 60.0° |
| C5 | C6 | C7 | H8 | 71.5° | 60.1° |
| C7 | C6 | C5 | C4 | 178.0° | 180.0° |
| C6 | C7 | O2 | H7 | 120.4° | 120.1° |
| C6 | C7 | O2 | H8 | 120.4° | 120.0° |
| C7 | C6 | C5 | H3 | 61.2° | 59.9° |
| C7 | C6 | C5 | H4 | 57.2° | 60.0° |
| C7 | C6 | H5 | H6 | 120.0° | 120.1° |
| C6 | C7 | H7 | H8 | 118.9° | 120.1° |
| C6 | C7 | O2 | H15 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 120.6° | 119.9° |
| C5 | C4 | C3 | H2 | 120.6° | 119.9° |
| C5 | C4 | C3 | C8 | 70.1° | 90.0° |
| C5 | C4 | C3 | C2 | 111.3° | 89.5° |
| C5 | C4 | H1 | H2 | 118.1° | 119.9° |
| C4 | C5 | H3 | H4 | 117.5° | 120.0° |
| C4 | C5 | C6 | H5 | 62.0° | 60.0° |
| C4 | C5 | C6 | H6 | 58.0° | 60.0° |
| C4 | C3 | C8 | C2 | 178.6° | 179.5° |
| C4 | C3 | C8 | C9 | 178.0° | 180.0° |
| C4 | C3 | C2 | C1 | 177.5° | 180.0° |
| C3 | C4 | H1 | H2 | 118.1° | 120.1° |
| C3 | C4 | C5 | H3 | 59.2° | 60.0° |
| C3 | C4 | C5 | H4 | 59.2° | 60.0° |
| C4 | C3 | C8 | H9 | 2.0° | 0.3° |
| C4 | C3 | C2 | H14 | 2.5° | 0.2° |
| O2 | C7 | C6 | H5 | 71.8° | 60.0° |
| O2 | C7 | C6 | H6 | 48.2° | 60.1° |
| O2 | C7 | H7 | H8 | 118.9° | 119.9° |
| C3 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C3 | C2 | C1 | 1.1° | 0.5° |
| C3 | C8 | C9 | C | 0.6° | 0.2° |
| C8 | C3 | C4 | H1 | 169.2° | 29.9° |
| C8 | C3 | C4 | H2 | 50.5° | 150.0° |
| C3 | C8 | C9 | H10 | 179.4° | 179.8° |
| C8 | C3 | C2 | H14 | 178.9° | 179.7° |
| C2 | C3 | C8 | C9 | 0.6° | 0.5° |
| C3 | C2 | C1 | H14 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 0.5° | 0.3° |
| C2 | C3 | C4 | H1 | 9.4° | 150.6° |
| C2 | C3 | C4 | H2 | 128.1° | 30.5° |
| C2 | C3 | C8 | H9 | 179.4° | 179.7° |
| C3 | C2 | C1 | H13 | 179.5° | 179.7° |
| C8 | C9 | C | H10 | 180.0° | 180.0° |
| C8 | C9 | C | C1 | 1.2° | 0.0° |
| C8 | C9 | C | S | 179.7° | 180.0° |
| C2 | C1 | C | C9 | 0.7° | 0.0° |
| C2 | C1 | C | H13 | 180.0° | 180.0° |
| C2 | C1 | C | S | 179.2° | 180.0° |
| C9 | C | C1 | S | 178.5° | 180.0° |
| C9 | C | S | N | 46.9° | 90.0° |
| C9 | C | S | O1 | 163.8° | 156.4° |
| C9 | C | S | O | 71.1° | 23.5° |
| C | C9 | C8 | H9 | 179.4° | 180.0° |
| C9 | C | C1 | H13 | 179.4° | 180.0° |
| C1 | C | S | N | 134.5° | 90.0° |
| C1 | C | S | O1 | 17.7° | 23.5° |
| C1 | C | S | O | 107.4° | 156.4° |
| C1 | C | C9 | H10 | 178.8° | 180.0° |
| C | C1 | C2 | H14 | 179.5° | 179.9° |
| C | S | N | O1 | 114.6° | 113.5° |
| C | S | N | O | 116.3° | 113.6° |
| C | S | O1 | O | 118.5° | 123.0° |
| S | C | C9 | H10 | 0.3° | 0.0° |
| C | S | N | H11 | 180.0° | 149.9° |
| C | S | N | H12 | 60.0° | 30.0° |
| S | C | C1 | H13 | 0.9° | 0.0° |
| N | S | O1 | O | 124.9° | 122.9° |
| S | N | H11 | H12 | 120.0° | 179.9° |
| O1 | S | N | H11 | 65.4° | 36.4° |
| O1 | S | N | H12 | 54.6° | 143.5° |
| O | S | N | H11 | 63.7° | 96.5° |
| O | S | N | H12 | 176.3° | 83.6° |
| H1 | C4 | C5 | H3 | 179.8° | 60.0° |
| H1 | C4 | C5 | H4 | 61.5° | 180.0° |
| H2 | C4 | C5 | H3 | 61.4° | 180.0° |
| H2 | C4 | C5 | H4 | 179.8° | 60.0° |
| H3 | C5 | C6 | H5 | 58.8° | 180.0° |
| H3 | C5 | C6 | H6 | 178.8° | 60.0° |
| H4 | C5 | C6 | H5 | 177.2° | 60.1° |
| H4 | C5 | C6 | H6 | 62.8° | 180.0° |
| H5 | C6 | C7 | H7 | 167.8° | 180.0° |
| H5 | C6 | C7 | H8 | 48.5° | 60.0° |
| H6 | C6 | C7 | H7 | 72.2° | 60.0° |
| H6 | C6 | C7 | H8 | 168.5° | 180.0° |
| H7 | C7 | O2 | H15 | 59.6° | 60.0° |
| H8 | C7 | O2 | H15 | 59.6° | 60.0° |
| H9 | C8 | C9 | H10 | 0.6° | 0.0° |
| H13 | C1 | C2 | H14 | 0.5° | 0.0° |
