LBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C5 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.39Å | |
| C8 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.77Å | |
| N | S | sing | 1.66Å | 1.60Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 106.9° | 106.9° |
| C6 | C7 | C8 | 106.5° | 106.8° |
| C7 | C6 | H3 | 126.6° | 126.5° |
| C6 | C7 | H5 | 126.7° | 126.6° |
| C6 | C5 | C4 | 133.4° | 125.8° |
| C6 | C5 | O2 | 109.6° | 108.4° |
| C5 | C6 | H3 | 126.5° | 126.6° |
| C7 | C8 | O2 | 110.5° | 108.4° |
| C8 | C7 | H5 | 126.7° | 126.6° |
| C7 | C8 | H6 | 124.8° | 125.8° |
| C5 | C4 | N1 | 114.3° | 109.5° |
| C4 | C5 | O2 | 117.0° | 125.8° |
| C5 | C4 | H1 | 108.2° | 109.5° |
| C5 | C4 | H2 | 108.3° | 109.5° |
| C4 | N1 | C3 | 123.1° | 120.0° |
| N1 | C4 | H1 | 108.2° | 109.5° |
| N1 | C4 | H2 | 108.3° | 109.4° |
| C4 | N1 | H4 | 106.0° | 120.0° |
| C5 | O2 | C8 | 106.5° | 109.5° |
| N1 | C3 | C9 | 120.4° | 120.1° |
| N1 | C3 | C2 | 120.4° | 120.1° |
| C3 | N1 | H4 | 105.9° | 120.0° |
| O2 | C8 | H6 | 124.8° | 125.8° |
| C9 | C3 | C2 | 119.2° | 119.9° |
| C3 | C9 | C10 | 120.1° | 119.9° |
| C3 | C9 | H7 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.7° | 119.9° |
| C3 | C2 | H12 | 119.7° | 120.1° |
| C9 | C10 | C | 120.3° | 120.0° |
| C10 | C9 | H7 | 119.9° | 120.0° |
| C9 | C10 | H8 | 119.9° | 120.0° |
| C2 | C1 | C | 119.8° | 120.1° |
| C2 | C1 | H11 | 120.1° | 120.0° |
| C1 | C2 | H12 | 119.7° | 120.0° |
| C10 | C | C1 | 119.9° | 120.2° |
| C10 | C | S | 120.6° | 119.9° |
| C | C10 | H8 | 119.9° | 120.0° |
| C1 | C | S | 119.5° | 119.9° |
| C | C1 | H11 | 120.1° | 119.9° |
| C | S | N | 107.7° | 107.2° |
| C | S | O | 105.9° | 106.4° |
| C | S | O1 | 106.4° | 106.4° |
| N | S | O | 108.9° | 106.4° |
| N | S | O1 | 109.7° | 106.4° |
| S | N | H9 | 109.5° | 120.0° |
| S | N | H10 | 109.5° | 120.0° |
| O | S | O1 | 117.8° | 123.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H9 | N | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 177.5° | 180.0° |
| C7 | C6 | C5 | O2 | 0.4° | 0.2° |
| C6 | C7 | C8 | O2 | 0.1° | 0.3° |
| C6 | C7 | C8 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | O2 | 177.8° | 179.7° |
| C6 | C5 | C4 | N1 | 97.1° | 90.2° |
| C6 | C5 | O2 | C8 | 0.5° | 0.4° |
| C6 | C5 | C4 | H1 | 23.6° | 149.7° |
| C6 | C5 | C4 | H2 | 142.2° | 29.7° |
| C5 | C6 | C7 | H5 | 179.8° | 180.0° |
| C7 | C8 | O2 | C5 | 0.4° | 0.4° |
| C7 | C8 | O2 | H6 | 180.0° | 179.8° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | N1 | H1 | 120.7° | 120.1° |
| C5 | C4 | N1 | H2 | 120.7° | 120.0° |
| C5 | C4 | N1 | C3 | 147.0° | 180.0° |
| C4 | C5 | O2 | C8 | 177.8° | 179.8° |
| C5 | C4 | H1 | H2 | 117.8° | 120.0° |
| C4 | C5 | C6 | H3 | 2.5° | 0.0° |
| C5 | C4 | N1 | H4 | 25.2° | 0.0° |
| N1 | C4 | C5 | O2 | 85.1° | 90.0° |
| C4 | N1 | C3 | H4 | 121.8° | 180.0° |
| C4 | N1 | C3 | C9 | 0.4° | 179.9° |
| C4 | N1 | C3 | C2 | 178.4° | 0.5° |
| N1 | C4 | H1 | H2 | 117.8° | 119.9° |
| O2 | C5 | C4 | H1 | 154.2° | 30.0° |
| O2 | C5 | C4 | H2 | 35.6° | 150.0° |
| O2 | C5 | C6 | H3 | 179.6° | 179.8° |
| C5 | O2 | C8 | H6 | 179.6° | 179.8° |
| N1 | C3 | C9 | C2 | 178.9° | 179.6° |
| N1 | C3 | C9 | C10 | 178.8° | 180.0° |
| N1 | C3 | C2 | C1 | 178.5° | 179.9° |
| C3 | N1 | C4 | H1 | 92.3° | 59.9° |
| C3 | N1 | C4 | H2 | 26.3° | 60.0° |
| N1 | C3 | C9 | H7 | 1.2° | 0.2° |
| N1 | C3 | C2 | H12 | 1.5° | 0.2° |
| O2 | C8 | C7 | H5 | 179.9° | 179.8° |
| C3 | C9 | C10 | H7 | 180.0° | 179.8° |
| C9 | C3 | C2 | C1 | 0.3° | 0.4° |
| C3 | C9 | C10 | C | 0.1° | 0.2° |
| C9 | C3 | N1 | H4 | 122.3° | 0.0° |
| C3 | C9 | C10 | H8 | 179.9° | 179.8° |
| C9 | C3 | C2 | H12 | 179.7° | 179.8° |
| C2 | C3 | C9 | C10 | 0.1° | 0.4° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.4° | 0.1° |
| C2 | C3 | N1 | H4 | 56.6° | 179.5° |
| C2 | C3 | C9 | H7 | 179.9° | 179.8° |
| C3 | C2 | C1 | H11 | 179.6° | 179.8° |
| C9 | C10 | C | H8 | 180.0° | 179.9° |
| C9 | C10 | C | C1 | 0.0° | 0.0° |
| C9 | C10 | C | S | 177.8° | 180.0° |
| C2 | C1 | C | C10 | 0.3° | 0.1° |
| C2 | C1 | C | H11 | 180.0° | 180.0° |
| C2 | C1 | C | S | 178.1° | 180.0° |
| C10 | C | C1 | S | 177.8° | 180.0° |
| C10 | C | S | N | 48.0° | 90.0° |
| C10 | C | S | O | 164.4° | 23.6° |
| C10 | C | S | O1 | 69.6° | 156.5° |
| C | C10 | C9 | H7 | 179.9° | 179.9° |
| C10 | C | C1 | H11 | 179.7° | 180.0° |
| C1 | C | S | N | 134.3° | 90.0° |
| C1 | C | S | O | 17.9° | 156.4° |
| C1 | C | S | O1 | 108.2° | 23.5° |
| C1 | C | C10 | H8 | 180.0° | 179.9° |
| C | C1 | C2 | H12 | 179.6° | 180.0° |
| C | S | N | O | 114.4° | 113.6° |
| C | S | N | O1 | 115.3° | 113.6° |
| C | S | O | O1 | 118.8° | 123.0° |
| S | C | C10 | H8 | 2.2° | 0.1° |
| C | S | N | H9 | 180.0° | 150.0° |
| C | S | N | H10 | 60.0° | 30.0° |
| S | C | C1 | H11 | 2.0° | 0.0° |
| N | S | O | O1 | 125.7° | 122.9° |
| S | N | H9 | H10 | 120.0° | 180.0° |
| O | S | N | H9 | 65.6° | 96.5° |
| O | S | N | H10 | 54.4° | 83.5° |
| O1 | S | N | H9 | 64.6° | 36.4° |
| O1 | S | N | H10 | 175.3° | 143.6° |
| H1 | C4 | N1 | H4 | 145.9° | 120.0° |
| H2 | C4 | N1 | H4 | 95.5° | 120.0° |
| H3 | C6 | C7 | H5 | 0.2° | 0.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H7 | C9 | C10 | H8 | 0.0° | 0.0° |
| H11 | C1 | C2 | H12 | 0.4° | 0.0° |
