LWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C10 | sing | 1.51Å | 1.52Å | |
| C2 | C19 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C13 | sing | 1.48Å | 1.45Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | F12 | sing | 1.35Å | 1.35Å | |
| C8 | N9 | sing | 1.40Å | 1.39Å | |
| N9 | C10 | sing | 1.34Å | 1.38Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.9° | 110.5° |
| C1 | C2 | C10 | 110.2° | 110.5° |
| C1 | C2 | C19 | 112.6° | 110.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C3 | C2 | C10 | 101.9° | 104.1° |
| C3 | C2 | C19 | 108.3° | 110.5° |
| C2 | C3 | C4 | 130.0° | 132.7° |
| C2 | C3 | C8 | 109.4° | 106.3° |
| C10 | C2 | C19 | 110.5° | 110.6° |
| C2 | C10 | N9 | 108.1° | 107.1° |
| C2 | C10 | O11 | 126.5° | 126.4° |
| C2 | C19 | H19 | 109.5° | 109.5° |
| C2 | C19 | H19A | 109.5° | 109.4° |
| C2 | C19 | H19B | 109.5° | 109.5° |
| C4 | C3 | C8 | 120.5° | 121.0° |
| C3 | C4 | C5 | 118.3° | 119.9° |
| C3 | C4 | H4 | 120.8° | 120.1° |
| C3 | C8 | C7 | 122.3° | 119.2° |
| C3 | C8 | N9 | 110.4° | 110.2° |
| C4 | C5 | C6 | 120.2° | 119.5° |
| C4 | C5 | C13 | 118.4° | 120.2° |
| C5 | C4 | H4 | 120.8° | 120.1° |
| C6 | C5 | C13 | 121.3° | 120.2° |
| C5 | C6 | C7 | 120.9° | 120.2° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C5 | C13 | C14 | 129.2° | 126.1° |
| C5 | C13 | N17 | 124.9° | 126.0° |
| C6 | C7 | C8 | 117.7° | 120.3° |
| C6 | C7 | F12 | 122.0° | 119.9° |
| C7 | C6 | H6 | 119.6° | 119.9° |
| C8 | C7 | F12 | 120.3° | 119.8° |
| C7 | C8 | N9 | 127.3° | 130.7° |
| C8 | N9 | C10 | 110.0° | 112.3° |
| C8 | N9 | HN9 | 125.0° | 123.9° |
| N9 | C10 | O11 | 125.3° | 126.5° |
| C10 | N9 | HN9 | 125.0° | 123.8° |
| C14 | C13 | N17 | 106.0° | 107.9° |
| C13 | C14 | C15 | 108.6° | 107.3° |
| C13 | C14 | H14 | 125.7° | 126.4° |
| C13 | N17 | C16 | 111.0° | 108.6° |
| C13 | N17 | C18 | 126.4° | 125.7° |
| C14 | C15 | C16 | 106.8° | 107.7° |
| C15 | C14 | H14 | 125.7° | 126.3° |
| C14 | C15 | H15 | 126.6° | 126.1° |
| C15 | C16 | N17 | 107.6° | 108.5° |
| C16 | C15 | H15 | 126.6° | 126.2° |
| C15 | C16 | H16 | 126.2° | 125.8° |
| C16 | N17 | C18 | 122.6° | 125.7° |
| N17 | C16 | H16 | 126.2° | 125.8° |
| N17 | C18 | H18 | 109.5° | 109.5° |
| N17 | C18 | H18A | 109.5° | 109.5° |
| N17 | C18 | H18B | 109.4° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C10 | 118.2° | 118.7° |
| C1 | C2 | C3 | C19 | 125.3° | 122.6° |
| C1 | C2 | C10 | C19 | 125.0° | 122.6° |
| C1 | C2 | C3 | C4 | 60.7° | 61.3° |
| C1 | C2 | C3 | C8 | 120.4° | 118.7° |
| C1 | C2 | C10 | N9 | 123.0° | 118.7° |
| C1 | C2 | C10 | O11 | 55.1° | 61.2° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C19 | H19 | 180.0° | 60.7° |
| C1 | C2 | C19 | H19A | 60.0° | 179.3° |
| C1 | C2 | C19 | H19B | 60.0° | 59.3° |
| C3 | C2 | C10 | C19 | 114.9° | 118.7° |
| C2 | C3 | C4 | C8 | 178.8° | 179.9° |
| C2 | C3 | C4 | C5 | 179.4° | 180.0° |
| C2 | C3 | C8 | C7 | 179.9° | 179.9° |
| C2 | C3 | C8 | N9 | 0.7° | 0.0° |
| C3 | C2 | C10 | N9 | 2.9° | 0.0° |
| C3 | C2 | C10 | O11 | 175.2° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1A | 60.0° | 180.0° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C2 | C3 | C4 | H4 | 0.6° | 0.1° |
| C3 | C2 | C19 | H19 | 54.6° | 61.9° |
| C3 | C2 | C19 | H19A | 174.5° | 58.1° |
| C3 | C2 | C19 | H19B | 65.5° | 178.1° |
| C10 | C2 | C3 | C4 | 178.9° | 180.0° |
| C10 | C2 | C3 | C8 | 2.2° | 0.0° |
| C2 | C10 | N9 | C8 | 2.7° | 0.0° |
| C2 | C10 | N9 | O11 | 178.1° | 179.9° |
| C10 | C2 | C1 | H1 | 66.7° | 174.7° |
| C10 | C2 | C1 | H1A | 53.2° | 65.3° |
| C10 | C2 | C1 | H1B | 173.3° | 54.7° |
| C2 | C10 | N9 | HN9 | 177.4° | 179.9° |
| C10 | C2 | C19 | H19 | 56.3° | 176.6° |
| C10 | C2 | C19 | H19A | 63.7° | 56.6° |
| C10 | C2 | C19 | H19B | 176.3° | 63.4° |
| C19 | C2 | C3 | C4 | 64.6° | 61.3° |
| C19 | C2 | C3 | C8 | 114.3° | 118.8° |
| C19 | C2 | C10 | N9 | 112.0° | 118.7° |
| C19 | C2 | C10 | O11 | 69.9° | 61.4° |
| C19 | C2 | C1 | H1 | 57.1° | 62.6° |
| C19 | C2 | C1 | H1A | 177.0° | 57.4° |
| C19 | C2 | C1 | H1B | 62.9° | 177.4° |
| C2 | C19 | H19 | H19A | 120.0° | 120.0° |
| C2 | C19 | H19 | H19B | 120.0° | 120.0° |
| C2 | C19 | H19A | H19B | 120.0° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | C13 | 179.3° | 179.9° |
| C4 | C3 | C8 | C7 | 1.0° | 0.0° |
| C4 | C3 | C8 | N9 | 179.8° | 180.0° |
| C8 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C8 | C7 | C6 | 1.4° | 0.0° |
| C3 | C8 | C7 | N9 | 179.1° | 179.9° |
| C3 | C8 | C7 | F12 | 179.4° | 180.0° |
| C3 | C8 | N9 | C10 | 1.3° | 0.0° |
| C8 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C8 | N9 | HN9 | 178.8° | 180.0° |
| C4 | C5 | C6 | C13 | 178.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C13 | C14 | 40.8° | 21.1° |
| C4 | C5 | C13 | N17 | 139.1° | 158.5° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C5 | C6 | C7 | F12 | 179.5° | 180.0° |
| C6 | C5 | C13 | C14 | 138.0° | 158.9° |
| C6 | C5 | C13 | N17 | 42.2° | 21.5° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C13 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C13 | C14 | N17 | 179.9° | 179.7° |
| C5 | C13 | C14 | C15 | 179.5° | 180.0° |
| C5 | C13 | N17 | C16 | 179.7° | 179.9° |
| C5 | C13 | N17 | C18 | 1.9° | 0.0° |
| C13 | C5 | C4 | H4 | 0.7° | 0.0° |
| C13 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | C13 | C14 | H14 | 0.6° | 0.1° |
| C6 | C7 | C8 | F12 | 179.2° | 180.0° |
| C6 | C7 | C8 | N9 | 179.6° | 179.9° |
| C7 | C8 | N9 | C10 | 177.9° | 179.9° |
| C8 | C7 | C6 | H6 | 178.7° | 180.0° |
| C7 | C8 | N9 | HN9 | 2.1° | 0.0° |
| F12 | C7 | C8 | N9 | 0.3° | 0.1° |
| F12 | C7 | C6 | H6 | 0.5° | 0.0° |
| C8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C10 | O11 | 175.4° | 179.9° |
| O11 | C10 | N9 | HN9 | 4.5° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | N17 | C16 | 0.4° | 0.4° |
| C14 | C13 | N17 | C18 | 178.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| N17 | C13 | C14 | C15 | 0.7° | 0.3° |
| C13 | N17 | C16 | C15 | 0.1° | 0.4° |
| C13 | N17 | C16 | C18 | 178.5° | 179.8° |
| N17 | C13 | C14 | H14 | 179.3° | 179.8° |
| C13 | N17 | C16 | H16 | 179.9° | 179.8° |
| C13 | N17 | C18 | H18 | 180.0° | 84.1° |
| C13 | N17 | C18 | H18A | 60.0° | 155.9° |
| C13 | N17 | C18 | H18B | 60.0° | 35.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 0.5° | 0.2° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | C16 | N17 | H16 | 180.0° | 179.8° |
| C15 | C16 | N17 | C18 | 178.5° | 179.8° |
| C16 | C15 | C14 | H14 | 179.3° | 180.0° |
| N17 | C16 | C15 | H15 | 179.5° | 179.8° |
| C16 | N17 | C18 | H18 | 1.8° | 95.7° |
| C16 | N17 | C18 | H18A | 118.2° | 24.3° |
| C16 | N17 | C18 | H18B | 121.8° | 144.2° |
| C18 | N17 | C16 | H16 | 1.4° | 0.1° |
| N17 | C18 | H18 | H18A | 120.0° | 120.0° |
| N17 | C18 | H18 | H18B | 120.0° | 120.1° |
| N17 | C18 | H18A | H18B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H14 | C14 | C15 | H15 | 0.7° | 0.0° |
| H15 | C15 | C16 | H16 | 0.5° | 0.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
