LTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S7 | sing | 1.76Å | 1.77Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | S7 | sing | 1.76Å | 1.76Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.36Å | 1.35Å | |
| C20 | N21 | trip | 1.14Å | 1.13Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O29 | sing | 1.36Å | 1.36Å | |
| S7 | O8 | doub | 1.42Å | 1.42Å | |
| S7 | O9 | doub | 1.42Å | 1.41Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.46Å | 1.46Å | |
| N17 | C18 | sing | 1.37Å | 1.37Å | |
| C18 | N19 | doub | 1.32Å | 1.33Å | |
| C18 | N22 | sing | 1.37Å | 1.38Å | |
| N22 | C23 | sing | 1.39Å | 1.42Å | |
| C25 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| N26 | C27 | sing | 1.32Å | 1.33Å | Aromatic |
| O29 | C30 | sing | 1.43Å | 1.44Å | |
| C30 | F31 | sing | 1.40Å | 1.39Å | |
| C30 | F32 | sing | 1.40Å | 1.39Å | |
| C30 | F33 | sing | 1.40Å | 1.39Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.1° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | S7 | 118.4° | 120.0° |
| C5 | C4 | H4 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C4 | C3 | O29 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.5° | 120.1° |
| C6 | C5 | S7 | 121.4° | 120.0° |
| C5 | C6 | C1 | 120.8° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C5 | S7 | C10 | 99.9° | 107.2° |
| C5 | S7 | O8 | 107.1° | 106.4° |
| C5 | S7 | O9 | 106.0° | 106.4° |
| C6 | C1 | C2 | 118.7° | 120.1° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C15 | C10 | S7 | 118.9° | 120.0° |
| C15 | C10 | C11 | 120.7° | 120.0° |
| C10 | C15 | C14 | 119.3° | 120.0° |
| C10 | C15 | H15 | 120.3° | 120.0° |
| S7 | C10 | C11 | 120.3° | 120.0° |
| C10 | S7 | O8 | 107.3° | 106.4° |
| C10 | S7 | O9 | 110.2° | 106.4° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | C16 | 120.6° | 120.0° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C14 | C13 | C16 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C16 | N17 | 113.5° | 109.5° |
| C13 | C16 | H16 | 108.4° | 109.5° |
| C13 | C16 | H16A | 108.4° | 109.5° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| N19 | C20 | N21 | 178.1° | 180.0° |
| C20 | N19 | C18 | 130.8° | 120.0° |
| C23 | C24 | C25 | 121.4° | 119.1° |
| C24 | C23 | C28 | 115.9° | 118.2° |
| C24 | C23 | N22 | 119.7° | 120.9° |
| C23 | C24 | H24 | 119.3° | 120.4° |
| C24 | C25 | N26 | 120.2° | 120.9° |
| C25 | C24 | H24 | 119.3° | 120.5° |
| C24 | C25 | H25 | 119.9° | 119.6° |
| C23 | C28 | C27 | 119.8° | 119.1° |
| C28 | C23 | N22 | 124.3° | 120.9° |
| C23 | C28 | H28 | 120.1° | 120.4° |
| C28 | C27 | N26 | 121.8° | 120.8° |
| C27 | C28 | H28 | 120.1° | 120.5° |
| C28 | C27 | H27 | 119.1° | 119.6° |
| C1 | C2 | C3 | 120.7° | 119.9° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | O29 | 119.4° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C3 | O29 | C30 | 118.1° | 117.0° |
| O8 | S7 | O9 | 123.7° | 123.2° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C16 | N17 | C18 | 124.9° | 120.0° |
| N17 | C16 | H16 | 108.5° | 109.5° |
| N17 | C16 | H16A | 108.5° | 109.5° |
| C16 | N17 | HN17 | 117.5° | 120.0° |
| N17 | C18 | N19 | 123.8° | 120.0° |
| N17 | C18 | N22 | 117.0° | 120.0° |
| C18 | N17 | HN17 | 117.6° | 120.0° |
| N19 | C18 | N22 | 119.2° | 119.9° |
| C18 | N22 | C23 | 125.7° | 120.0° |
| C18 | N22 | HN22 | 117.1° | 120.0° |
| C23 | N22 | HN22 | 117.1° | 120.0° |
| C25 | N26 | C27 | 120.9° | 121.9° |
| N26 | C25 | H25 | 119.9° | 119.5° |
| N26 | C27 | H27 | 119.1° | 119.6° |
| O29 | C30 | F31 | 110.6° | 109.5° |
| O29 | C30 | F32 | 109.3° | 109.5° |
| O29 | C30 | F33 | 111.1° | 109.5° |
| F31 | C30 | F32 | 109.0° | 109.5° |
| F31 | C30 | F33 | 109.4° | 109.5° |
| F32 | C30 | F33 | 107.4° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | S7 | 179.1° | 179.9° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C4 | C5 | S7 | C10 | 79.6° | 90.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C5 | C4 | C3 | O29 | 178.9° | 180.0° |
| C4 | C5 | S7 | O8 | 168.6° | 156.4° |
| C4 | C5 | S7 | O9 | 34.9° | 23.5° |
| C4 | C5 | C6 | H6 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | S7 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | O29 | 179.3° | 180.0° |
| C4 | C3 | O29 | C30 | 68.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | S7 | C10 | 99.5° | 90.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.0° |
| C6 | C5 | S7 | O8 | 12.3° | 23.5° |
| C6 | C5 | S7 | O9 | 146.0° | 156.4° |
| C6 | C5 | C4 | H4 | 179.2° | 179.7° |
| C5 | C6 | C1 | H1 | 179.3° | 180.0° |
| S7 | C5 | C6 | C1 | 180.0° | 180.0° |
| C5 | S7 | C10 | C15 | 77.0° | 90.0° |
| C5 | S7 | C10 | O8 | 111.6° | 113.5° |
| C5 | S7 | C10 | O9 | 111.3° | 113.6° |
| C5 | S7 | C10 | C11 | 100.6° | 89.7° |
| C5 | S7 | O8 | O9 | 123.5° | 123.0° |
| S7 | C5 | C4 | H4 | 0.1° | 0.3° |
| S7 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C15 | C10 | S7 | C11 | 177.6° | 179.7° |
| C10 | C15 | C14 | C13 | 1.7° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | S7 | O8 | 34.5° | 23.6° |
| C15 | C10 | S7 | O9 | 171.7° | 156.5° |
| C15 | C10 | C11 | C12 | 0.8° | 0.1° |
| C15 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C15 | C14 | H14 | 178.3° | 180.0° |
| S7 | C10 | C15 | C14 | 179.0° | 180.0° |
| C10 | S7 | O8 | O9 | 129.9° | 122.9° |
| S7 | C10 | C11 | C12 | 178.3° | 179.7° |
| S7 | C10 | C15 | H15 | 1.0° | 0.0° |
| S7 | C10 | C11 | H11 | 1.7° | 0.3° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C15 | C14 | 1.4° | 0.3° |
| C11 | C10 | S7 | O8 | 147.9° | 156.8° |
| C11 | C10 | S7 | O9 | 10.7° | 23.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C15 | H15 | 178.6° | 179.7° |
| C10 | C11 | C12 | H12 | 179.6° | 179.7° |
| C12 | C13 | C14 | C16 | 179.7° | 179.7° |
| C12 | C13 | C14 | C15 | 1.4° | 0.6° |
| C13 | C12 | C11 | H12 | 180.0° | 179.6° |
| C12 | C13 | C16 | N17 | 29.7° | 90.0° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C12 | C13 | C14 | H14 | 178.7° | 180.0° |
| C12 | C13 | C16 | H16 | 90.9° | 150.0° |
| C12 | C13 | C16 | H16A | 150.3° | 30.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.7° | 0.3° |
| C14 | C13 | C16 | N17 | 150.6° | 90.3° |
| C13 | C14 | C15 | H15 | 178.3° | 179.4° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C14 | C13 | C16 | H16 | 88.8° | 29.8° |
| C14 | C13 | C16 | H16A | 30.0° | 149.7° |
| C16 | C13 | C14 | C15 | 178.4° | 179.7° |
| C16 | C13 | C12 | C11 | 179.0° | 179.9° |
| C13 | C16 | N17 | H16 | 120.6° | 120.0° |
| C13 | C16 | N17 | H16A | 120.6° | 120.0° |
| C13 | C16 | N17 | C18 | 106.8° | 180.0° |
| C16 | C13 | C12 | H12 | 1.0° | 0.3° |
| C16 | C13 | C14 | H14 | 1.6° | 0.3° |
| C13 | C16 | H16 | H16A | 118.1° | 120.0° |
| C13 | C16 | N17 | HN17 | 73.2° | 0.0° |
| C20 | N19 | C18 | N17 | 8.1° | 5.8° |
| C20 | N19 | C18 | N22 | 174.0° | 174.2° |
| N21 | C20 | N19 | C18 | 143.1° | 93.5° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C24 | C23 | C28 | N22 | 176.8° | 179.9° |
| C24 | C23 | C28 | C27 | 2.3° | 0.0° |
| C24 | C23 | N22 | C18 | 155.9° | 145.3° |
| C23 | C24 | C25 | N26 | 1.6° | 0.1° |
| C24 | C23 | C28 | H28 | 177.7° | 179.9° |
| C24 | C23 | N22 | HN22 | 24.1° | 34.8° |
| C23 | C24 | C25 | H25 | 178.4° | 180.0° |
| C25 | C24 | C23 | C28 | 2.4° | 0.0° |
| C25 | C24 | C23 | N22 | 179.3° | 180.0° |
| C24 | C25 | N26 | H25 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.7° | 0.1° |
| C23 | C28 | C27 | H28 | 180.0° | 179.9° |
| C28 | C23 | N22 | C18 | 27.4° | 34.8° |
| C23 | C28 | C27 | N26 | 1.5° | 0.0° |
| C28 | C23 | C24 | H24 | 177.6° | 179.7° |
| C28 | C23 | N22 | HN22 | 152.6° | 145.2° |
| C23 | C28 | C27 | H27 | 178.5° | 180.0° |
| C27 | C28 | C23 | N22 | 179.1° | 180.0° |
| C28 | C27 | N26 | C25 | 0.7° | 0.0° |
| C28 | C27 | N26 | H27 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O29 | 179.1° | 180.0° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C2 | C3 | O29 | C30 | 112.7° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 179.8° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | O29 | C30 | F31 | 70.6° | 60.0° |
| C3 | O29 | C30 | F32 | 169.3° | 180.0° |
| C3 | O29 | C30 | F33 | 51.0° | 60.0° |
| O29 | C3 | C4 | H4 | 1.1° | 0.3° |
| O29 | C3 | C2 | H2 | 0.9° | 0.0° |
| C16 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C16 | N17 | C18 | N19 | 31.5° | 174.4° |
| C16 | N17 | C18 | N22 | 146.4° | 5.6° |
| N17 | C16 | H16 | H16A | 118.2° | 120.0° |
| N17 | C18 | N19 | N22 | 177.9° | 180.0° |
| N17 | C18 | N22 | C23 | 151.3° | 174.2° |
| C18 | N17 | C16 | H16 | 132.6° | 60.0° |
| C18 | N17 | C16 | H16A | 13.8° | 59.9° |
| N17 | C18 | N22 | HN22 | 28.8° | 5.7° |
| N19 | C18 | N22 | C23 | 30.7° | 5.8° |
| N19 | C18 | N17 | HN17 | 148.5° | 5.5° |
| N19 | C18 | N22 | HN22 | 149.3° | 174.2° |
| C18 | N22 | C23 | HN22 | 180.0° | 180.0° |
| N22 | C18 | N17 | HN17 | 33.6° | 174.5° |
| N22 | C23 | C24 | H24 | 0.7° | 0.3° |
| N22 | C23 | C28 | H28 | 0.9° | 0.0° |
| N26 | C25 | C24 | H24 | 178.4° | 179.8° |
| C25 | N26 | C27 | H27 | 179.3° | 180.0° |
| N26 | C27 | C28 | H28 | 178.5° | 179.9° |
| C27 | N26 | C25 | H25 | 179.3° | 180.0° |
| O29 | C30 | F31 | F32 | 120.2° | 120.0° |
| O29 | C30 | F31 | F33 | 122.7° | 120.0° |
| O29 | C30 | F32 | F33 | 120.7° | 120.0° |
| F31 | C30 | F32 | F33 | 118.4° | 120.0° |
| H6 | C6 | C1 | H1 | 0.7° | 0.0° |
| H15 | C15 | C14 | H14 | 1.7° | 0.0° |
| H24 | C24 | C25 | H25 | 1.6° | 0.3° |
| H28 | C28 | C27 | H27 | 1.5° | 0.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.4° |
| H16 | C16 | N17 | HN17 | 47.4° | 120.0° |
| H16A | C16 | N17 | HN17 | 166.2° | 120.0° |
