TLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | N08 | sing | 1.46Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| N08 | C09 | sing | 1.35Å | 1.45Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | O10 | doub | 1.22Å | 1.18Å | |
| C09 | C11 | sing | 1.48Å | 1.53Å | |
| C30 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| N18 | C11 | sing | 1.35Å | 1.45Å | |
| N18 | C17 | doub | 1.30Å | 1.49Å | |
| C19 | C17 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.39Å | 1.49Å | |
| C17 | N16 | sing | 1.36Å | 1.49Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | N32 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C12 | O13 | sing | 1.36Å | 1.40Å | |
| C12 | C14 | sing | 1.47Å | 1.49Å | |
| N16 | C14 | sing | 1.35Å | 1.45Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.18Å | |
| N32 | C03 | sing | 1.32Å | 1.32Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C26 | F29 | sing | 1.40Å | 1.37Å | |
| C26 | F27 | sing | 1.40Å | 1.37Å | |
| C26 | F28 | sing | 1.40Å | 1.36Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| N08 | H18 | sing | 0.97Å | 1.00Å | |
| N16 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 119.8° | 120.0° |
| C22 | C21 | C20 | 120.5° | 120.0° |
| C22 | C21 | H12 | 119.7° | 120.1° |
| C21 | C22 | H13 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | H13 | 120.1° | 120.0° |
| C22 | C23 | H14 | 120.0° | 120.0° |
| C21 | C20 | C19 | 118.2° | 120.0° |
| C21 | C20 | C25 | 119.7° | 120.0° |
| C20 | C21 | H12 | 119.7° | 119.9° |
| N08 | C07 | C06 | 109.5° | 109.5° |
| C07 | N08 | C09 | 120.5° | 120.0° |
| N08 | C07 | H8 | 109.5° | 109.5° |
| N08 | C07 | H9 | 109.4° | 109.5° |
| C07 | N08 | H18 | 119.8° | 120.0° |
| C07 | C06 | C05 | 112.2° | 109.5° |
| C07 | C06 | H6 | 108.8° | 109.5° |
| C07 | C06 | H7 | 108.8° | 109.5° |
| C06 | C07 | H8 | 109.5° | 109.5° |
| C06 | C07 | H9 | 109.5° | 109.5° |
| N08 | C09 | O10 | 120.0° | 120.0° |
| N08 | C09 | C11 | 119.4° | 120.0° |
| C09 | N08 | H18 | 119.7° | 120.0° |
| C23 | C24 | C25 | 120.6° | 120.0° |
| C24 | C23 | H14 | 120.1° | 120.0° |
| C23 | C24 | H15 | 119.7° | 120.0° |
| C06 | C05 | C30 | 121.4° | 120.7° |
| C06 | C05 | C04 | 121.6° | 120.8° |
| C05 | C06 | H6 | 108.8° | 109.4° |
| C05 | C06 | H7 | 108.8° | 109.4° |
| C19 | C20 | C25 | 122.1° | 120.0° |
| C20 | C19 | C17 | 108.9° | 109.5° |
| C20 | C19 | H10 | 109.6° | 109.5° |
| C20 | C19 | H11 | 109.6° | 109.5° |
| C20 | C25 | C24 | 119.5° | 120.0° |
| C20 | C25 | C26 | 122.7° | 120.0° |
| O10 | C09 | C11 | 120.6° | 120.0° |
| C09 | C11 | N18 | 119.3° | 120.3° |
| C09 | C11 | C12 | 121.0° | 120.3° |
| C05 | C30 | C31 | 119.9° | 119.3° |
| C30 | C05 | C04 | 117.0° | 118.5° |
| C05 | C30 | H16 | 120.0° | 120.4° |
| C30 | C31 | N32 | 121.1° | 120.8° |
| C31 | C30 | H16 | 120.1° | 120.3° |
| C30 | C31 | H17 | 119.5° | 119.6° |
| C11 | N18 | C17 | 120.4° | 122.2° |
| N18 | C11 | C12 | 119.7° | 119.4° |
| N18 | C17 | C19 | 119.4° | 118.7° |
| N18 | C17 | N16 | 120.2° | 122.5° |
| C19 | C17 | N16 | 120.4° | 118.8° |
| C17 | C19 | H10 | 109.6° | 109.5° |
| C17 | C19 | H11 | 109.6° | 109.5° |
| C11 | C12 | O13 | 120.1° | 121.1° |
| C11 | C12 | C14 | 119.9° | 117.7° |
| C17 | N16 | C14 | 119.9° | 120.1° |
| C17 | N16 | H19 | 120.1° | 119.9° |
| C05 | C04 | C03 | 120.4° | 119.1° |
| C05 | C04 | H5 | 119.8° | 120.4° |
| C31 | N32 | C03 | 120.9° | 121.7° |
| N32 | C31 | H17 | 119.4° | 119.5° |
| C24 | C25 | C26 | 117.9° | 120.0° |
| C25 | C24 | H15 | 119.7° | 120.0° |
| C25 | C26 | F29 | 110.5° | 109.5° |
| C25 | C26 | F27 | 110.4° | 109.5° |
| C25 | C26 | F28 | 108.6° | 109.5° |
| O13 | C12 | C14 | 119.9° | 121.2° |
| C12 | O13 | H1 | 109.5° | 114.0° |
| C12 | C14 | N16 | 120.0° | 117.9° |
| C12 | C14 | O15 | 120.0° | 121.1° |
| N16 | C14 | O15 | 120.0° | 121.0° |
| C14 | N16 | H19 | 120.1° | 119.9° |
| C04 | C03 | N32 | 120.7° | 120.6° |
| C04 | C03 | O02 | 119.6° | 119.7° |
| C03 | C04 | H5 | 119.8° | 120.4° |
| N32 | C03 | O02 | 119.7° | 119.7° |
| C03 | O02 | C01 | 114.1° | 117.0° |
| F29 | C26 | F27 | 110.1° | 109.5° |
| F29 | C26 | F28 | 108.6° | 109.5° |
| F27 | C26 | F28 | 108.6° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.4° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | C19 | 179.9° | 180.0° |
| C22 | C21 | C20 | C25 | 0.3° | 0.3° |
| C21 | C22 | C23 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| C23 | C22 | C21 | H12 | 179.9° | 180.0° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C21 | C20 | C19 | C25 | 179.6° | 179.7° |
| C21 | C20 | C19 | C17 | 95.0° | 94.7° |
| C21 | C20 | C25 | C24 | 0.3° | 0.5° |
| C21 | C20 | C25 | C26 | 179.9° | 179.8° |
| C21 | C20 | C19 | H10 | 24.9° | 145.2° |
| C21 | C20 | C19 | H11 | 145.1° | 25.3° |
| C20 | C21 | C22 | H13 | 179.8° | 180.0° |
| N08 | C07 | C06 | H8 | 120.0° | 120.0° |
| N08 | C07 | C06 | H9 | 120.0° | 120.1° |
| C07 | N08 | C09 | H18 | 180.0° | 179.9° |
| N08 | C07 | C06 | C05 | 44.8° | 180.0° |
| C07 | N08 | C09 | O10 | 0.4° | 0.1° |
| C07 | N08 | C09 | C11 | 179.3° | 180.0° |
| N08 | C07 | C06 | H6 | 165.2° | 60.1° |
| N08 | C07 | C06 | H7 | 75.6° | 60.0° |
| N08 | C07 | H8 | H9 | 120.0° | 120.0° |
| C06 | C07 | N08 | C09 | 83.2° | 180.0° |
| C07 | C06 | C05 | H6 | 120.4° | 120.0° |
| C07 | C06 | C05 | H7 | 120.4° | 120.0° |
| C07 | C06 | C05 | C30 | 88.2° | 90.0° |
| C07 | C06 | C05 | C04 | 91.7° | 90.0° |
| C07 | C06 | H6 | H7 | 118.8° | 120.1° |
| C06 | C07 | H8 | H9 | 120.0° | 120.0° |
| C06 | C07 | N08 | H18 | 96.9° | 0.1° |
| N08 | C09 | O10 | C11 | 179.7° | 179.9° |
| N08 | C09 | C11 | N18 | 0.0° | 0.3° |
| N08 | C09 | C11 | C12 | 179.7° | 180.0° |
| C09 | N08 | C07 | H8 | 156.8° | 60.0° |
| C09 | N08 | C07 | H9 | 36.8° | 59.9° |
| C23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C23 | C24 | C25 | H15 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 179.9° | 179.8° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| C06 | C05 | C30 | C04 | 179.9° | 180.0° |
| C06 | C05 | C30 | C31 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | H5 | 0.1° | 0.1° |
| C05 | C06 | H6 | H7 | 118.8° | 120.0° |
| C05 | C06 | C07 | H8 | 75.2° | 60.0° |
| C05 | C06 | C07 | H9 | 164.7° | 59.9° |
| C06 | C05 | C30 | H16 | 0.1° | 0.0° |
| C20 | C19 | C17 | N18 | 27.9° | 0.3° |
| C20 | C19 | C17 | H10 | 119.9° | 120.0° |
| C20 | C19 | C17 | H11 | 119.9° | 120.0° |
| C20 | C19 | C17 | N16 | 151.6° | 180.0° |
| C19 | C20 | C25 | C24 | 179.9° | 179.8° |
| C19 | C20 | C25 | C26 | 0.4° | 0.0° |
| C20 | C19 | H10 | H11 | 120.3° | 119.9° |
| C19 | C20 | C21 | H12 | 0.1° | 0.0° |
| C25 | C20 | C19 | C17 | 84.6° | 85.0° |
| C20 | C25 | C24 | C26 | 179.8° | 179.7° |
| C20 | C25 | C26 | F29 | 58.9° | 180.0° |
| C20 | C25 | C26 | F27 | 63.2° | 60.0° |
| C20 | C25 | C26 | F28 | 177.9° | 60.0° |
| C25 | C20 | C19 | H10 | 155.5° | 35.1° |
| C25 | C20 | C19 | H11 | 35.4° | 155.0° |
| C25 | C20 | C21 | H12 | 179.7° | 179.7° |
| C20 | C25 | C24 | H15 | 179.8° | 179.7° |
| O10 | C09 | C11 | N18 | 179.7° | 179.7° |
| O10 | C09 | C11 | C12 | 0.1° | 0.0° |
| O10 | C09 | N08 | H18 | 179.6° | 180.0° |
| C09 | C11 | N18 | C12 | 179.7° | 179.7° |
| C09 | C11 | N18 | C17 | 179.9° | 179.7° |
| C09 | C11 | C12 | O13 | 0.2° | 0.0° |
| C09 | C11 | C12 | C14 | 179.7° | 180.0° |
| C11 | C09 | N08 | H18 | 0.7° | 0.1° |
| C05 | C30 | C31 | H16 | 180.0° | 180.0° |
| C05 | C30 | C31 | N32 | 0.1° | 0.2° |
| C30 | C05 | C04 | C03 | 0.1° | 0.0° |
| C30 | C05 | C04 | H5 | 179.9° | 179.9° |
| C30 | C05 | C06 | H6 | 32.2° | 30.0° |
| C30 | C05 | C06 | H7 | 151.4° | 150.0° |
| C05 | C30 | C31 | H17 | 179.9° | 180.0° |
| C31 | C30 | C05 | C04 | 0.0° | 0.0° |
| C30 | C31 | N32 | H17 | 180.0° | 179.8° |
| C30 | C31 | N32 | C03 | 0.0° | 0.5° |
| C11 | N18 | C17 | C19 | 179.8° | 179.7° |
| C11 | N18 | C17 | N16 | 0.3° | 0.6° |
| N18 | C11 | C12 | O13 | 179.8° | 179.8° |
| N18 | C11 | C12 | C14 | 0.1° | 0.3° |
| N18 | C17 | C19 | N16 | 179.5° | 179.7° |
| C17 | N18 | C11 | C12 | 0.3° | 0.6° |
| N18 | C17 | N16 | C14 | 0.2° | 0.3° |
| N18 | C17 | C19 | H10 | 92.0° | 120.3° |
| N18 | C17 | C19 | H11 | 147.8° | 119.8° |
| N18 | C17 | N16 | H19 | 179.8° | 180.0° |
| C19 | C17 | N16 | C14 | 179.7° | 180.0° |
| C17 | C19 | H10 | H11 | 120.3° | 120.0° |
| C19 | C17 | N16 | H19 | 0.3° | 0.3° |
| C11 | C12 | O13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C14 | N16 | 0.0° | 0.0° |
| C11 | C12 | C14 | O15 | 180.0° | 180.0° |
| C11 | C12 | O13 | H1 | 0.1° | 180.0° |
| C17 | N16 | C14 | C12 | 0.1° | 0.0° |
| C17 | N16 | C14 | H19 | 180.0° | 179.7° |
| C17 | N16 | C14 | O15 | 179.9° | 180.0° |
| N16 | C17 | C19 | H10 | 88.5° | 60.0° |
| N16 | C17 | C19 | H11 | 31.7° | 60.0° |
| C05 | C04 | C03 | H5 | 180.0° | 179.9° |
| C05 | C04 | C03 | N32 | 0.1° | 0.3° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C04 | C05 | C06 | H6 | 147.8° | 150.0° |
| C04 | C05 | C06 | H7 | 28.7° | 30.0° |
| C04 | C05 | C30 | H16 | 180.0° | 180.0° |
| C31 | N32 | C03 | C04 | 0.0° | 0.6° |
| C31 | N32 | C03 | O02 | 180.0° | 179.8° |
| N32 | C31 | C30 | H16 | 179.9° | 179.8° |
| C24 | C25 | C26 | F29 | 120.9° | 0.2° |
| C24 | C25 | C26 | F27 | 117.0° | 120.3° |
| C24 | C25 | C26 | F28 | 1.9° | 119.8° |
| C25 | C24 | C23 | H14 | 180.0° | 179.8° |
| C25 | C26 | F29 | F27 | 122.2° | 120.0° |
| C25 | C26 | F29 | F28 | 119.0° | 120.0° |
| C25 | C26 | F27 | F28 | 118.9° | 120.0° |
| C26 | C25 | C24 | H15 | 0.0° | 0.0° |
| O13 | C12 | C14 | N16 | 179.9° | 180.0° |
| O13 | C12 | C14 | O15 | 0.1° | 0.0° |
| C12 | C14 | N16 | O15 | 180.0° | 180.0° |
| C14 | C12 | O13 | H1 | 179.8° | 0.0° |
| C12 | C14 | N16 | H19 | 179.9° | 179.7° |
| C04 | C03 | N32 | O02 | 180.0° | 179.7° |
| C04 | C03 | O02 | C01 | 124.6° | 179.9° |
| O15 | C14 | N16 | H19 | 0.1° | 0.2° |
| N32 | C03 | O02 | C01 | 55.4° | 0.3° |
| N32 | C03 | C04 | H5 | 179.9° | 179.8° |
| C03 | N32 | C31 | H17 | 180.0° | 179.7° |
| C03 | O02 | C01 | H2 | 180.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 180.0° |
| O02 | C03 | C04 | H5 | 0.1° | 0.1° |
| F29 | C26 | F27 | F28 | 118.8° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H6 | C06 | C07 | H8 | 45.2° | 179.9° |
| H6 | C06 | C07 | H9 | 74.8° | 60.0° |
| H7 | C06 | C07 | H8 | 164.4° | 60.0° |
| H7 | C06 | C07 | H9 | 44.4° | 179.9° |
| H8 | C07 | N08 | H18 | 23.2° | 120.1° |
| H9 | C07 | N08 | H18 | 143.1° | 120.0° |
| H12 | C21 | C22 | H13 | 0.1° | 0.1° |
| H13 | C22 | C23 | H14 | 0.0° | 0.0° |
| H14 | C23 | C24 | H15 | 0.0° | 0.0° |
| H16 | C30 | C31 | H17 | 0.1° | 0.0° |
