TLF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C2 | sing | 1.74Å | 1.54Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | C17 | sing | 1.51Å | 1.51Å | |
| C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.38Å | |
| N7 | C8 | sing | 1.39Å | 1.36Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.28Å | |
| O16 | C14 | sing | 1.35Å | 1.27Å | |
| C14 | C13 | sing | 1.47Å | 1.51Å | |
| C13 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| O16 | H7 | sing | 0.97Å | 0.95Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C2 | C3 | 125.1° | 120.0° |
| CL | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | C1 | 115.0° | 120.0° |
| C2 | C3 | C4 | 123.1° | 120.1° |
| C2 | C3 | H12 | 118.4° | 119.9° |
| C2 | C1 | C17 | 117.5° | 120.1° |
| C2 | C1 | C6 | 121.4° | 119.9° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H1 | 119.5° | 120.0° |
| C4 | C3 | H12 | 118.4° | 120.0° |
| C17 | C1 | C6 | 121.1° | 120.0° |
| C1 | C17 | H9 | 109.5° | 109.5° |
| C1 | C17 | H10 | 109.5° | 109.5° |
| C1 | C17 | H11 | 109.5° | 109.5° |
| C1 | C6 | C5 | 122.2° | 119.8° |
| C1 | C6 | N7 | 118.1° | 120.1° |
| C4 | C5 | C6 | 116.9° | 119.9° |
| C5 | C4 | H1 | 119.5° | 119.9° |
| C4 | C5 | H2 | 121.6° | 120.1° |
| C5 | C6 | N7 | 119.6° | 120.1° |
| C6 | C5 | H2 | 121.5° | 120.0° |
| C6 | N7 | C8 | 128.5° | 120.0° |
| C6 | N7 | H8 | 115.8° | 120.0° |
| N7 | C8 | C9 | 123.4° | 120.2° |
| N7 | C8 | C13 | 115.2° | 120.2° |
| C8 | N7 | H8 | 115.8° | 120.0° |
| C9 | C8 | C13 | 121.4° | 119.6° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C8 | C9 | H3 | 120.5° | 119.9° |
| C8 | C13 | C14 | 120.7° | 120.2° |
| C8 | C13 | C12 | 117.6° | 119.6° |
| C9 | C10 | C11 | 119.0° | 120.5° |
| C10 | C9 | H3 | 120.5° | 120.0° |
| C9 | C10 | H4 | 120.5° | 119.7° |
| O15 | C14 | O16 | 121.5° | 120.0° |
| O15 | C14 | C13 | 119.7° | 120.1° |
| O16 | C14 | C13 | 118.9° | 120.0° |
| C14 | O16 | H7 | 109.5° | 117.0° |
| C14 | C13 | C12 | 121.7° | 120.3° |
| C13 | C12 | C11 | 118.8° | 119.9° |
| C13 | C12 | H6 | 120.6° | 120.0° |
| C10 | C11 | C12 | 124.2° | 120.3° |
| C11 | C10 | H4 | 120.5° | 119.8° |
| C10 | C11 | H5 | 117.9° | 119.9° |
| C12 | C11 | H5 | 117.9° | 119.8° |
| C11 | C12 | H6 | 120.6° | 120.0° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H11 | 109.4° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C2 | C3 | C1 | 174.6° | 179.5° |
| CL | C2 | C3 | C4 | 178.4° | 179.9° |
| CL | C2 | C1 | C17 | 4.2° | 0.2° |
| CL | C2 | C1 | C6 | 178.3° | 179.7° |
| CL | C2 | C3 | H12 | 1.5° | 0.5° |
| C2 | C3 | C4 | H12 | 180.0° | 179.6° |
| C3 | C2 | C1 | C17 | 179.1° | 179.7° |
| C3 | C2 | C1 | C6 | 3.4° | 0.2° |
| C2 | C3 | C4 | C5 | 0.9° | 0.5° |
| C2 | C3 | C4 | H1 | 179.1° | 179.8° |
| C1 | C2 | C3 | C4 | 3.9° | 0.4° |
| C2 | C1 | C17 | C6 | 177.5° | 179.9° |
| C2 | C1 | C6 | C5 | 1.6° | 0.0° |
| C2 | C1 | C6 | N7 | 178.2° | 179.9° |
| C2 | C1 | C17 | H9 | 88.8° | 90.0° |
| C2 | C1 | C17 | H10 | 151.1° | 30.1° |
| C2 | C1 | C17 | H11 | 31.2° | 150.1° |
| C1 | C2 | C3 | H12 | 176.1° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 5.9° | 0.2° |
| C3 | C4 | C5 | H2 | 174.1° | 179.8° |
| C17 | C1 | C6 | C5 | 175.8° | 179.9° |
| C17 | C1 | C6 | N7 | 0.8° | 0.0° |
| C1 | C17 | H9 | H10 | 120.0° | 120.0° |
| C1 | C17 | H9 | H11 | 120.0° | 120.0° |
| C1 | C17 | H10 | H11 | 120.0° | 120.0° |
| C1 | C6 | C5 | C4 | 6.4° | 0.0° |
| C1 | C6 | C5 | N7 | 176.6° | 179.9° |
| C1 | C6 | N7 | C8 | 178.6° | 175.7° |
| C1 | C6 | C5 | H2 | 173.7° | 180.0° |
| C1 | C6 | N7 | H8 | 1.4° | 4.3° |
| C6 | C1 | C17 | H9 | 88.7° | 90.0° |
| C6 | C1 | C17 | H10 | 31.4° | 150.0° |
| C6 | C1 | C17 | H11 | 151.3° | 30.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 177.1° | 180.0° |
| C5 | C4 | C3 | H12 | 179.1° | 179.9° |
| C5 | C6 | N7 | C8 | 1.9° | 4.3° |
| C6 | C5 | C4 | H1 | 174.1° | 180.0° |
| C5 | C6 | N7 | H8 | 178.1° | 175.6° |
| C6 | N7 | C8 | H8 | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 9.9° | 102.4° |
| C6 | N7 | C8 | C13 | 169.3° | 77.2° |
| N7 | C6 | C5 | H2 | 2.9° | 0.1° |
| N7 | C8 | C9 | C13 | 179.2° | 179.6° |
| N7 | C8 | C9 | C10 | 178.6° | 179.7° |
| N7 | C8 | C13 | C14 | 0.1° | 0.3° |
| N7 | C8 | C13 | C12 | 179.9° | 179.7° |
| N7 | C8 | C9 | H3 | 1.4° | 0.3° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C9 | C8 | C13 | C14 | 179.1° | 180.0° |
| C9 | C8 | C13 | C12 | 0.8° | 0.1° |
| C8 | C9 | C10 | C11 | 2.1° | 0.0° |
| C8 | C9 | C10 | H4 | 177.9° | 179.9° |
| C9 | C8 | N7 | H8 | 170.1° | 77.6° |
| C13 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C13 | C14 | O15 | 77.5° | 6.4° |
| C8 | C13 | C14 | O16 | 102.4° | 173.6° |
| C8 | C13 | C14 | C12 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C8 | C9 | H3 | 179.4° | 179.9° |
| C8 | C13 | C12 | H6 | 179.3° | 180.0° |
| C13 | C8 | N7 | H8 | 10.6° | 102.7° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.4° | 0.1° |
| C9 | C10 | C11 | H5 | 177.6° | 180.0° |
| O15 | C14 | O16 | C13 | 179.9° | 180.0° |
| O15 | C14 | C13 | C12 | 102.5° | 173.6° |
| O15 | C14 | O16 | H7 | 0.0° | 0.0° |
| O16 | C14 | C13 | C12 | 77.5° | 6.4° |
| C14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C14 | C13 | C12 | H6 | 0.7° | 0.0° |
| C13 | C14 | O16 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 179.1° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | H3 | 177.9° | 180.0° |
| C10 | C11 | C12 | H6 | 179.1° | 180.0° |
| C12 | C11 | C10 | H4 | 177.6° | 180.0° |
| H1 | C4 | C5 | H2 | 5.9° | 0.0° |
| H1 | C4 | C3 | H12 | 0.9° | 0.1° |
| H3 | C9 | C10 | H4 | 2.2° | 0.1° |
| H4 | C10 | C11 | H5 | 2.4° | 0.1° |
| H5 | C11 | C12 | H6 | 0.9° | 0.0° |
| H9 | C17 | H10 | H11 | 119.9° | 119.9° |
