LBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O5 | sing | 1.45Å | 1.42Å | |
| O4 | C18 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | O5 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C20 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.43Å | |
| F2 | C7 | sing | 1.35Å | 1.34Å | |
| C16 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.71Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C8 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.76Å | |
| C15 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| C5 | F1 | sing | 1.35Å | 1.34Å | |
| S1 | N1 | sing | 1.66Å | 1.71Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O5 | C18 | 108.5° | 117.0° |
| O5 | C19 | H8 | 109.5° | 109.5° |
| O5 | C19 | H9 | 109.4° | 109.5° |
| O5 | C19 | H10 | 109.5° | 109.5° |
| O4 | C18 | O5 | 127.7° | 120.0° |
| O4 | C18 | C17 | 123.9° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.4° | 120.3° |
| C13 | C12 | H3 | 119.8° | 119.9° |
| C12 | C13 | H4 | 120.2° | 119.9° |
| C13 | C14 | C9 | 120.3° | 119.9° |
| C14 | C13 | H4 | 120.2° | 119.9° |
| C13 | C14 | H5 | 119.8° | 120.1° |
| O5 | C18 | C17 | 108.5° | 120.0° |
| C18 | C17 | C20 | 116.8° | 120.0° |
| C18 | C17 | C16 | 119.2° | 120.1° |
| C12 | C11 | C10 | 119.5° | 120.1° |
| C12 | C11 | H2 | 120.2° | 120.0° |
| C11 | C12 | H3 | 119.8° | 119.8° |
| C14 | C9 | C10 | 119.8° | 119.7° |
| C14 | C9 | C8 | 119.3° | 120.1° |
| C9 | C14 | H5 | 119.8° | 120.0° |
| C11 | C10 | C9 | 120.4° | 119.9° |
| C11 | C10 | H1 | 119.8° | 120.0° |
| C10 | C11 | H2 | 120.2° | 119.9° |
| C20 | C17 | C16 | 124.0° | 119.9° |
| C17 | C20 | C1 | 118.1° | 119.9° |
| C17 | C20 | H11 | 121.0° | 120.1° |
| C17 | C16 | C3 | 115.8° | 119.9° |
| C17 | C16 | H7 | 122.1° | 120.1° |
| C20 | C1 | CL1 | 121.7° | 120.0° |
| C20 | C1 | C2 | 119.1° | 120.0° |
| C1 | C20 | H11 | 120.9° | 120.0° |
| C10 | C9 | C8 | 120.9° | 120.1° |
| C9 | C10 | H1 | 119.8° | 120.1° |
| C9 | C8 | C7 | 119.4° | 120.1° |
| C9 | C8 | C15 | 121.1° | 120.1° |
| F2 | C7 | C8 | 120.1° | 120.0° |
| F2 | C7 | C6 | 117.7° | 120.0° |
| C16 | C3 | C2 | 121.5° | 120.1° |
| C16 | C3 | S1 | 121.1° | 119.9° |
| C3 | C16 | H7 | 122.1° | 120.0° |
| CL1 | C1 | C2 | 119.3° | 120.0° |
| C1 | C2 | C3 | 121.4° | 120.2° |
| C1 | C2 | O1 | 119.1° | 119.9° |
| C7 | C8 | C15 | 119.4° | 119.9° |
| C8 | C7 | C6 | 122.1° | 120.0° |
| C8 | C15 | C4 | 119.3° | 119.8° |
| C8 | C15 | H6 | 120.3° | 120.1° |
| C7 | C6 | C5 | 117.3° | 120.2° |
| C7 | C6 | H12 | 121.3° | 119.9° |
| C2 | C3 | S1 | 117.3° | 120.0° |
| C3 | C2 | O1 | 119.5° | 119.9° |
| C3 | S1 | O2 | 107.0° | 106.4° |
| C3 | S1 | N1 | 104.0° | 107.2° |
| C3 | S1 | O3 | 104.2° | 106.4° |
| C15 | C4 | C5 | 119.7° | 120.0° |
| C15 | C4 | N1 | 123.1° | 119.9° |
| C4 | C15 | H6 | 120.4° | 120.1° |
| C2 | O1 | H14 | 109.5° | 114.0° |
| C6 | C5 | C4 | 122.1° | 120.2° |
| C6 | C5 | F1 | 118.1° | 119.9° |
| C5 | C6 | H12 | 121.3° | 119.9° |
| C5 | C4 | N1 | 117.3° | 120.1° |
| C4 | C5 | F1 | 119.8° | 119.9° |
| C4 | N1 | S1 | 119.1° | 120.0° |
| C4 | N1 | H13 | 107.0° | 120.0° |
| O2 | S1 | N1 | 110.9° | 106.4° |
| O2 | S1 | O3 | 121.0° | 123.1° |
| N1 | S1 | O3 | 108.3° | 106.4° |
| S1 | N1 | H13 | 107.0° | 120.0° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.4° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O5 | C18 | O4 | 19.8° | 0.0° |
| C19 | O5 | C18 | C17 | 158.4° | 180.0° |
| O5 | C19 | H8 | H9 | 120.0° | 120.0° |
| O5 | C19 | H8 | H10 | 120.0° | 120.0° |
| O5 | C19 | H9 | H10 | 120.0° | 120.0° |
| O4 | C18 | O5 | C17 | 178.2° | 179.9° |
| O4 | C18 | C17 | C20 | 2.1° | 180.0° |
| O4 | C18 | C17 | C16 | 178.2° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.3° | 0.2° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H2 | 179.5° | 180.0° |
| C12 | C13 | C14 | H5 | 179.6° | 179.9° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C14 | C9 | H5 | 180.0° | 179.8° |
| C13 | C14 | C9 | C10 | 0.4° | 0.5° |
| C13 | C14 | C9 | C8 | 179.6° | 180.0° |
| C14 | C13 | C12 | H3 | 179.2° | 180.0° |
| O5 | C18 | C17 | C20 | 176.2° | 0.0° |
| O5 | C18 | C17 | C16 | 3.5° | 180.0° |
| C18 | O5 | C19 | H8 | 180.0° | 60.1° |
| C18 | O5 | C19 | H9 | 60.0° | 180.0° |
| C18 | O5 | C19 | H10 | 60.0° | 60.0° |
| C18 | C17 | C20 | C16 | 179.7° | 180.0° |
| C18 | C17 | C20 | C1 | 179.7° | 180.0° |
| C18 | C17 | C16 | C3 | 179.6° | 179.7° |
| C18 | C17 | C16 | H7 | 0.4° | 0.0° |
| C18 | C17 | C20 | H11 | 0.3° | 0.0° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.3° | 0.2° |
| C12 | C11 | C10 | H1 | 179.7° | 179.9° |
| C11 | C12 | C13 | H4 | 179.2° | 179.9° |
| C14 | C9 | C10 | C11 | 0.8° | 0.5° |
| C14 | C9 | C10 | C8 | 179.1° | 179.5° |
| C14 | C9 | C8 | C7 | 73.3° | 55.1° |
| C14 | C9 | C8 | C15 | 105.8° | 124.3° |
| C14 | C9 | C10 | H1 | 179.2° | 179.8° |
| C9 | C14 | C13 | H4 | 179.7° | 179.8° |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H3 | 179.6° | 180.0° |
| C17 | C20 | C1 | H11 | 180.0° | 180.0° |
| C20 | C17 | C16 | C3 | 0.7° | 0.3° |
| C17 | C20 | C1 | CL1 | 180.0° | 180.0° |
| C17 | C20 | C1 | C2 | 0.3° | 0.3° |
| C20 | C17 | C16 | H7 | 179.3° | 180.0° |
| C16 | C17 | C20 | C1 | 0.0° | 0.0° |
| C17 | C16 | C3 | H7 | 180.0° | 179.7° |
| C17 | C16 | C3 | C2 | 1.3° | 0.2° |
| C17 | C16 | C3 | S1 | 179.8° | 180.0° |
| C16 | C17 | C20 | H11 | 180.0° | 180.0° |
| C20 | C1 | CL1 | C2 | 179.7° | 179.7° |
| C20 | C1 | C2 | C3 | 0.3° | 0.3° |
| C20 | C1 | C2 | O1 | 179.9° | 179.7° |
| C10 | C9 | C8 | C7 | 107.6° | 124.4° |
| C10 | C9 | C8 | C15 | 73.4° | 56.2° |
| C9 | C10 | C11 | H2 | 179.7° | 179.7° |
| C10 | C9 | C14 | H5 | 179.6° | 179.7° |
| C9 | C8 | C7 | F2 | 1.5° | 0.3° |
| C9 | C8 | C7 | C15 | 179.1° | 179.4° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C9 | C8 | C15 | C4 | 178.7° | 180.0° |
| C8 | C9 | C10 | H1 | 0.1° | 0.3° |
| C8 | C9 | C14 | H5 | 0.4° | 0.2° |
| C9 | C8 | C15 | H6 | 1.3° | 0.3° |
| F2 | C7 | C8 | C6 | 178.3° | 179.7° |
| F2 | C7 | C8 | C15 | 179.5° | 179.7° |
| F2 | C7 | C6 | C5 | 179.8° | 180.0° |
| F2 | C7 | C6 | H12 | 0.2° | 0.0° |
| C16 | C3 | C2 | C1 | 1.1° | 0.1° |
| C16 | C3 | C2 | S1 | 178.6° | 179.8° |
| C16 | C3 | C2 | O1 | 179.2° | 180.0° |
| C16 | C3 | S1 | O2 | 9.7° | 133.8° |
| C16 | C3 | S1 | N1 | 107.7° | 112.6° |
| C16 | C3 | S1 | O3 | 138.9° | 1.0° |
| CL1 | C1 | C2 | C3 | 179.4° | 180.0° |
| CL1 | C1 | C2 | O1 | 0.2° | 0.0° |
| CL1 | C1 | C20 | H11 | 0.0° | 0.0° |
| C1 | C2 | C3 | O1 | 179.6° | 179.9° |
| C1 | C2 | C3 | S1 | 179.7° | 179.7° |
| C2 | C1 | C20 | H11 | 179.7° | 179.7° |
| C1 | C2 | O1 | H14 | 158.9° | 85.0° |
| C7 | C8 | C15 | C4 | 0.4° | 0.5° |
| C8 | C7 | C6 | C5 | 1.4° | 0.3° |
| C7 | C8 | C15 | H6 | 179.6° | 179.7° |
| C8 | C7 | C6 | H12 | 178.6° | 179.7° |
| C15 | C8 | C7 | C6 | 1.2° | 0.6° |
| C8 | C15 | C4 | H6 | 180.0° | 179.7° |
| C8 | C15 | C4 | C5 | 1.6° | 0.3° |
| C8 | C15 | C4 | N1 | 179.6° | 179.8° |
| C7 | C6 | C5 | H12 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | F1 | 179.4° | 179.9° |
| C2 | C3 | S1 | O2 | 168.9° | 46.3° |
| C2 | C3 | S1 | N1 | 73.7° | 67.2° |
| C2 | C3 | S1 | O3 | 39.7° | 179.2° |
| C2 | C3 | C16 | H7 | 178.7° | 179.9° |
| C3 | C2 | O1 | H14 | 21.4° | 95.1° |
| S1 | C3 | C2 | O1 | 0.7° | 0.2° |
| C3 | S1 | N1 | C4 | 48.2° | 66.3° |
| C3 | S1 | O2 | N1 | 112.8° | 114.1° |
| C3 | S1 | O2 | O3 | 118.9° | 122.9° |
| C3 | S1 | N1 | O3 | 110.4° | 113.6° |
| S1 | C3 | C16 | H7 | 0.2° | 0.3° |
| C3 | S1 | N1 | H13 | 73.1° | 113.6° |
| C15 | C4 | C5 | C6 | 1.3° | 0.0° |
| C15 | C4 | C5 | N1 | 178.2° | 180.0° |
| C15 | C4 | C5 | F1 | 179.1° | 180.0° |
| C15 | C4 | N1 | S1 | 44.1° | 66.0° |
| C15 | C4 | N1 | H13 | 165.5° | 114.1° |
| C6 | C5 | C4 | F1 | 179.6° | 180.0° |
| C6 | C5 | C4 | N1 | 179.5° | 180.0° |
| C5 | C4 | N1 | S1 | 137.8° | 114.1° |
| C5 | C4 | C15 | H6 | 178.4° | 180.0° |
| C4 | C5 | C6 | H12 | 179.9° | 180.0° |
| C5 | C4 | N1 | H13 | 16.4° | 65.8° |
| C4 | N1 | S1 | O2 | 66.5° | 47.2° |
| N1 | C4 | C5 | F1 | 1.0° | 0.0° |
| C4 | N1 | S1 | H13 | 121.4° | 179.9° |
| C4 | N1 | S1 | O3 | 158.7° | 179.9° |
| N1 | C4 | C15 | H6 | 0.4° | 0.0° |
| O2 | S1 | N1 | O3 | 134.9° | 132.9° |
| O2 | S1 | N1 | H13 | 172.2° | 132.8° |
| F1 | C5 | C6 | H12 | 0.6° | 0.1° |
| O3 | S1 | N1 | H13 | 37.3° | 0.1° |
| H1 | C10 | C11 | H2 | 0.3° | 0.0° |
| H2 | C11 | C12 | H3 | 0.5° | 0.1° |
| H3 | C12 | C13 | H4 | 0.8° | 0.0° |
| H4 | C13 | C14 | H5 | 0.3° | 0.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
