LSG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | I8 | sing | 2.09Å | 2.11Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | C5 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | F7 | sing | 1.35Å | 1.34Å | |
| C10 | N9 | sing | 1.37Å | 1.36Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C14 | C10 | doub | 1.40Å | 1.48Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.39Å | 1.36Å | Aromatic |
| N11 | C22 | sing | 1.47Å | 1.49Å | |
| C23 | C12 | sing | 1.41Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.47Å | 1.49Å | |
| N17 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | O16 | doub | 1.22Å | 1.21Å | |
| N17 | O18 | sing | 1.42Å | 1.45Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| O21 | C20 | sing | 1.43Å | 1.44Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C25 | C23 | sing | 1.51Å | 1.49Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.2° |
| C1 | C2 | I8 | 121.1° | 119.9° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C1 | C6 | C5 | 121.3° | 119.9° |
| C1 | C6 | F7 | 120.7° | 120.0° |
| C3 | C2 | I8 | 119.5° | 119.9° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.1° |
| C4 | C5 | N9 | 123.7° | 120.1° |
| C4 | C5 | C6 | 118.4° | 119.9° |
| N9 | C5 | C6 | 117.9° | 120.0° |
| C5 | N9 | C10 | 126.9° | 120.0° |
| C5 | N9 | HN9 | 116.6° | 120.0° |
| C5 | C6 | F7 | 118.0° | 120.1° |
| C10 | N9 | HN9 | 116.5° | 120.0° |
| N9 | C10 | C14 | 121.9° | 125.8° |
| N9 | C10 | N11 | 127.0° | 125.8° |
| C14 | C10 | N11 | 111.1° | 108.4° |
| C10 | C14 | C13 | 103.7° | 107.2° |
| C10 | C14 | C15 | 121.9° | 126.4° |
| C10 | N11 | C12 | 106.2° | 109.1° |
| C10 | N11 | C22 | 126.9° | 125.5° |
| C12 | N11 | C22 | 126.9° | 125.5° |
| N11 | C12 | C23 | 124.0° | 125.9° |
| N11 | C12 | C13 | 111.5° | 108.2° |
| N11 | C22 | H22 | 109.5° | 109.5° |
| N11 | C22 | H22A | 109.5° | 109.4° |
| N11 | C22 | H22B | 109.4° | 109.5° |
| C23 | C12 | C13 | 124.5° | 125.9° |
| C12 | C23 | C25 | 116.9° | 120.0° |
| C12 | C23 | O24 | 121.1° | 120.0° |
| C12 | C13 | C14 | 107.4° | 107.2° |
| C12 | C13 | H13 | 126.3° | 126.5° |
| C14 | C13 | H13 | 126.3° | 126.4° |
| C13 | C14 | C15 | 134.3° | 126.4° |
| C14 | C15 | N17 | 121.4° | 120.0° |
| C14 | C15 | O16 | 118.8° | 120.0° |
| N17 | C15 | O16 | 119.8° | 120.0° |
| C15 | N17 | O18 | 119.3° | 120.0° |
| C15 | N17 | HN17 | 120.3° | 120.0° |
| O18 | N17 | HN17 | 120.3° | 120.0° |
| N17 | O18 | C19 | 120.9° | 114.0° |
| O18 | C19 | C20 | 110.9° | 109.5° |
| O18 | C19 | H19 | 109.0° | 109.4° |
| O18 | C19 | H19A | 109.0° | 109.5° |
| C20 | C19 | H19 | 109.0° | 109.5° |
| C20 | C19 | H19A | 109.0° | 109.4° |
| C19 | C20 | O21 | 108.2° | 109.4° |
| C19 | C20 | H20 | 109.9° | 109.4° |
| C19 | C20 | H20A | 109.9° | 109.5° |
| H19 | C19 | H19A | 109.9° | 109.5° |
| O21 | C20 | H20 | 109.9° | 109.5° |
| O21 | C20 | H20A | 109.9° | 109.4° |
| C20 | O21 | HO21 | 109.5° | 114.0° |
| H20 | C20 | H20A | 109.0° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
| C25 | C23 | O24 | 122.0° | 120.0° |
| C23 | C25 | H25 | 109.5° | 109.4° |
| C23 | C25 | H25A | 109.4° | 109.5° |
| C23 | C25 | H25B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | I8 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.6° |
| C2 | C1 | C6 | F7 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | I8 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.6° |
| C1 | C6 | C5 | N9 | 178.8° | 179.6° |
| C1 | C6 | C5 | F7 | 179.9° | 179.4° |
| H1 | C1 | C2 | C3 | 179.5° | 180.0° |
| H1 | C1 | C2 | I8 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| H1 | C1 | C6 | F7 | 0.3° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| I8 | C2 | C3 | C4 | 179.9° | 180.0° |
| I8 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N9 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| H3 | C3 | C4 | C5 | 179.5° | 179.9° |
| H3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C5 | N9 | C6 | 179.0° | 179.8° |
| C4 | C5 | C6 | F7 | 179.8° | 180.0° |
| C4 | C5 | N9 | C10 | 1.6° | 5.9° |
| C4 | C5 | N9 | HN9 | 178.4° | 174.2° |
| H4 | C4 | C5 | N9 | 1.3° | 0.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.8° |
| N9 | C5 | C6 | F7 | 1.1° | 0.2° |
| C5 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C5 | N9 | C10 | C14 | 130.6° | 111.3° |
| C5 | N9 | C10 | N11 | 51.0° | 68.4° |
| C6 | C5 | N9 | C10 | 179.3° | 173.9° |
| C6 | C5 | N9 | HN9 | 0.7° | 6.0° |
| N9 | C10 | C14 | N11 | 178.7° | 179.7° |
| N9 | C10 | N11 | C12 | 179.8° | 180.0° |
| N9 | C10 | N11 | C22 | 1.7° | 0.0° |
| N9 | C10 | C14 | C13 | 179.7° | 179.9° |
| N9 | C10 | C14 | C15 | 0.3° | 0.2° |
| HN9 | N9 | C10 | C14 | 49.4° | 68.6° |
| HN9 | N9 | C10 | N11 | 129.0° | 111.7° |
| C14 | C10 | N11 | C12 | 1.2° | 0.3° |
| C14 | C10 | N11 | C22 | 179.7° | 179.7° |
| C10 | C14 | C13 | C12 | 0.5° | 0.4° |
| C10 | C14 | C13 | C15 | 179.3° | 179.7° |
| C10 | C14 | C13 | H13 | 179.5° | 179.8° |
| C10 | C14 | C15 | N17 | 179.3° | 179.5° |
| C10 | C14 | C15 | O16 | 2.3° | 0.4° |
| C10 | N11 | C12 | C22 | 178.5° | 180.0° |
| C10 | N11 | C12 | C23 | 178.9° | 180.0° |
| C10 | N11 | C12 | C13 | 0.9° | 0.0° |
| N11 | C10 | C14 | C13 | 1.1° | 0.4° |
| N11 | C10 | C14 | C15 | 178.4° | 180.0° |
| C10 | N11 | C22 | H22 | 180.0° | 90.0° |
| C10 | N11 | C22 | H22A | 60.0° | 150.0° |
| C10 | N11 | C22 | H22B | 60.0° | 30.1° |
| N11 | C12 | C23 | C13 | 179.8° | 180.0° |
| N11 | C12 | C13 | C14 | 0.2° | 0.2° |
| N11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | N11 | C22 | H22 | 1.8° | 90.0° |
| C12 | N11 | C22 | H22A | 118.2° | 30.0° |
| C12 | N11 | C22 | H22B | 121.8° | 149.9° |
| N11 | C12 | C23 | C25 | 176.5° | 180.0° |
| N11 | C12 | C23 | O24 | 3.5° | 0.0° |
| C22 | N11 | C12 | C23 | 0.4° | 0.1° |
| C22 | N11 | C12 | C13 | 179.4° | 180.0° |
| N11 | C22 | H22 | H22A | 120.0° | 120.0° |
| N11 | C22 | H22 | H22B | 120.0° | 120.0° |
| N11 | C22 | H22A | H22B | 120.0° | 119.9° |
| C23 | C12 | C13 | C14 | 179.6° | 179.8° |
| C23 | C12 | C13 | H13 | 0.4° | 0.0° |
| C12 | C23 | C25 | O24 | 180.0° | 179.9° |
| C12 | C23 | C25 | H25 | 180.0° | 90.0° |
| C12 | C23 | C25 | H25A | 59.9° | 150.0° |
| C12 | C23 | C25 | H25B | 60.1° | 30.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 178.8° | 180.0° |
| C13 | C12 | C23 | C25 | 3.7° | 0.0° |
| C13 | C12 | C23 | O24 | 176.3° | 180.0° |
| C13 | C14 | C15 | N17 | 1.4° | 0.0° |
| C13 | C14 | C15 | O16 | 176.9° | 180.0° |
| H13 | C13 | C14 | C15 | 1.1° | 0.2° |
| C14 | C15 | N17 | O16 | 178.3° | 180.0° |
| C14 | C15 | N17 | O18 | 179.3° | 180.0° |
| C14 | C15 | N17 | HN17 | 0.8° | 0.1° |
| C15 | N17 | O18 | HN17 | 180.0° | 179.9° |
| C15 | N17 | O18 | C19 | 161.2° | 180.0° |
| O16 | C15 | N17 | O18 | 0.9° | 0.0° |
| O16 | C15 | N17 | HN17 | 179.1° | 180.0° |
| N17 | O18 | C19 | C20 | 156.0° | 180.0° |
| N17 | O18 | C19 | H19 | 84.0° | 60.0° |
| N17 | O18 | C19 | H19A | 36.0° | 60.0° |
| HN17 | N17 | O18 | C19 | 18.8° | 0.0° |
| O18 | C19 | C20 | H19 | 120.0° | 119.9° |
| O18 | C19 | C20 | H19A | 120.0° | 120.0° |
| O18 | C19 | H19 | H19A | 119.4° | 120.0° |
| O18 | C19 | C20 | O21 | 170.4° | 65.0° |
| O18 | C19 | C20 | H20 | 69.6° | 175.0° |
| O18 | C19 | C20 | H20A | 50.4° | 55.0° |
| C20 | C19 | H19 | H19A | 119.4° | 120.0° |
| C19 | C20 | O21 | H20 | 120.0° | 119.9° |
| C19 | C20 | O21 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 120.5° | 120.0° |
| C19 | C20 | O21 | HO21 | 180.0° | 180.0° |
| H19 | C19 | C20 | O21 | 50.4° | 55.0° |
| H19 | C19 | C20 | H20 | 170.4° | 65.0° |
| H19 | C19 | C20 | H20A | 69.6° | 174.9° |
| H19A | C19 | C20 | O21 | 69.6° | 175.0° |
| H19A | C19 | C20 | H20 | 50.4° | 55.1° |
| H19A | C19 | C20 | H20A | 170.4° | 65.0° |
| O21 | C20 | H20 | H20A | 120.5° | 120.0° |
| H20 | C20 | O21 | HO21 | 60.0° | 60.0° |
| H20A | C20 | O21 | HO21 | 60.0° | 60.1° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| C23 | C25 | H25 | H25A | 120.0° | 119.9° |
| C23 | C25 | H25 | H25B | 120.0° | 120.0° |
| C23 | C25 | H25A | H25B | 120.0° | 120.1° |
| O24 | C23 | C25 | H25 | 0.0° | 90.0° |
| O24 | C23 | C25 | H25A | 120.0° | 29.9° |
| O24 | C23 | C25 | H25B | 120.0° | 150.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
