LGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.44Å | |
| C11 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| F1 | C18 | sing | 1.40Å | 1.35Å | |
| N4 | C10 | sing | 1.33Å | 1.37Å | Aromatic |
| F2 | C18 | sing | 1.40Å | 1.36Å | |
| N5 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C5 | sing | 1.51Å | 1.48Å | |
| C18 | F3 | sing | 1.40Å | 1.35Å | |
| C10 | N6 | sing | 1.38Å | 1.38Å | |
| C10 | C8 | doub | 1.41Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.33Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.24Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.39Å | |
| C2 | N1 | sing | 1.40Å | 1.39Å | |
| C2 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C15 | 120.1° | 120.3° |
| C17 | C16 | C14 | 119.7° | 120.1° |
| C16 | C17 | H6 | 120.0° | 119.8° |
| C17 | C16 | H12 | 120.1° | 120.0° |
| C17 | C15 | C13 | 120.1° | 120.1° |
| C17 | C15 | H5 | 120.0° | 119.9° |
| C15 | C17 | H6 | 120.0° | 119.9° |
| C16 | C14 | C12 | 119.9° | 119.8° |
| C16 | C14 | H11 | 120.0° | 120.1° |
| C14 | C16 | H12 | 120.1° | 119.9° |
| C15 | C13 | C12 | 119.7° | 119.9° |
| C15 | C13 | H4 | 120.2° | 120.1° |
| C13 | C15 | H5 | 119.9° | 119.9° |
| C14 | C12 | C13 | 120.5° | 119.8° |
| C14 | C12 | C11 | 118.9° | 120.1° |
| C12 | C14 | H11 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C12 | C13 | H4 | 120.2° | 120.0° |
| C12 | C11 | N4 | 121.6° | 118.7° |
| C12 | C11 | N5 | 117.7° | 118.8° |
| N4 | C11 | N5 | 120.7° | 122.5° |
| C11 | N4 | C10 | 120.3° | 121.0° |
| C11 | N5 | C9 | 117.2° | 120.6° |
| F1 | C18 | F2 | 109.7° | 109.5° |
| F1 | C18 | C5 | 110.2° | 109.4° |
| F1 | C18 | F3 | 109.4° | 109.5° |
| N4 | C10 | N6 | 121.1° | 120.8° |
| N4 | C10 | C8 | 117.7° | 118.5° |
| F2 | C18 | C5 | 108.7° | 109.5° |
| F2 | C18 | F3 | 109.9° | 109.5° |
| N5 | C9 | C8 | 122.4° | 118.8° |
| N5 | C9 | N3 | 128.8° | 134.5° |
| C1 | C3 | C5 | 119.8° | 120.1° |
| C3 | C1 | C2 | 119.8° | 120.0° |
| C3 | C1 | H7 | 120.1° | 120.0° |
| C1 | C3 | H8 | 120.1° | 120.0° |
| C3 | C5 | C18 | 120.2° | 120.0° |
| C3 | C5 | C6 | 120.6° | 120.2° |
| C5 | C3 | H8 | 120.1° | 120.0° |
| C5 | C18 | F3 | 109.0° | 109.5° |
| C18 | C5 | C6 | 119.2° | 119.9° |
| N6 | C10 | C8 | 121.3° | 120.8° |
| C10 | N6 | H9 | 109.5° | 120.0° |
| C10 | N6 | H10 | 109.5° | 120.0° |
| C10 | C8 | C9 | 121.7° | 118.6° |
| C10 | C8 | C7 | 133.2° | 134.9° |
| C1 | C2 | N1 | 120.5° | 120.1° |
| C1 | C2 | C4 | 119.9° | 119.8° |
| C2 | C1 | H7 | 120.1° | 120.1° |
| C8 | C9 | N3 | 108.7° | 106.8° |
| C9 | C8 | C7 | 105.1° | 106.4° |
| C9 | N3 | N2 | 109.1° | 109.3° |
| C9 | N3 | H1 | 125.5° | 125.3° |
| C5 | C6 | C4 | 119.8° | 120.1° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C8 | C7 | N2 | 107.2° | 107.5° |
| C8 | C7 | N1 | 128.6° | 126.3° |
| N3 | N2 | C7 | 109.8° | 110.0° |
| N2 | N3 | H1 | 125.5° | 125.3° |
| N2 | C7 | N1 | 124.1° | 126.2° |
| C7 | N1 | C2 | 119.5° | 120.0° |
| C7 | N1 | HN1 | 120.2° | 120.0° |
| N1 | C2 | C4 | 119.6° | 120.1° |
| C2 | N1 | HN1 | 120.2° | 120.0° |
| C2 | C4 | C6 | 120.0° | 119.9° |
| C2 | C4 | H2 | 120.0° | 120.0° |
| C6 | C4 | H2 | 120.0° | 120.1° |
| C4 | C6 | H3 | 120.1° | 119.9° |
| H9 | N6 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C14 | H12 | 180.0° | 179.7° |
| C16 | C17 | C15 | C13 | 0.3° | 0.1° |
| C17 | C16 | C14 | C12 | 0.0° | 0.5° |
| C16 | C17 | C15 | H5 | 179.8° | 180.0° |
| C17 | C16 | C14 | H11 | 180.0° | 180.0° |
| C15 | C17 | C16 | C14 | 0.4° | 0.3° |
| C17 | C15 | C13 | H5 | 180.0° | 179.9° |
| C17 | C15 | C13 | C12 | 0.2° | 0.0° |
| C17 | C15 | C13 | H4 | 179.8° | 179.8° |
| C15 | C17 | C16 | H12 | 179.6° | 180.0° |
| C16 | C14 | C12 | H11 | 180.0° | 179.5° |
| C16 | C14 | C12 | C13 | 0.5° | 0.5° |
| C16 | C14 | C12 | C11 | 178.1° | 179.5° |
| C14 | C16 | C17 | H6 | 179.6° | 179.7° |
| C15 | C13 | C12 | C14 | 0.6° | 0.2° |
| C15 | C13 | C12 | H4 | 180.0° | 179.7° |
| C15 | C13 | C12 | C11 | 178.0° | 179.8° |
| C13 | C15 | C17 | H6 | 179.7° | 180.0° |
| C14 | C12 | C13 | C11 | 178.6° | 180.0° |
| C14 | C12 | C11 | N4 | 15.8° | 180.0° |
| C14 | C12 | C11 | N5 | 162.5° | 0.8° |
| C14 | C12 | C13 | H4 | 179.4° | 180.0° |
| C12 | C14 | C16 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | N4 | 165.6° | 0.0° |
| C13 | C12 | C11 | N5 | 16.1° | 179.2° |
| C12 | C13 | C15 | H5 | 179.7° | 180.0° |
| C13 | C12 | C14 | H11 | 179.5° | 180.0° |
| C12 | C11 | N4 | N5 | 178.3° | 179.2° |
| C12 | C11 | N4 | C10 | 176.4° | 179.9° |
| C12 | C11 | N5 | C9 | 176.5° | 179.6° |
| C11 | C12 | C13 | H4 | 2.0° | 0.0° |
| C11 | C12 | C14 | H11 | 1.9° | 0.0° |
| N4 | C11 | N5 | C9 | 1.9° | 1.2° |
| C11 | N4 | C10 | N6 | 179.5° | 180.0° |
| C11 | N4 | C10 | C8 | 0.4° | 0.1° |
| N5 | C11 | N4 | C10 | 1.9° | 0.8° |
| C11 | N5 | C9 | C8 | 0.4° | 0.8° |
| C11 | N5 | C9 | N3 | 179.5° | 179.3° |
| F1 | C18 | F2 | C5 | 120.5° | 119.9° |
| F1 | C18 | F2 | F3 | 120.3° | 120.0° |
| F1 | C18 | C5 | C3 | 24.6° | 30.0° |
| F1 | C18 | C5 | F3 | 120.0° | 120.0° |
| F1 | C18 | C5 | C6 | 155.6° | 150.0° |
| N4 | C10 | N6 | C8 | 179.9° | 179.9° |
| N4 | C10 | C8 | C9 | 1.0° | 0.5° |
| N4 | C10 | C8 | C7 | 178.5° | 180.0° |
| N4 | C10 | N6 | H9 | 0.0° | 180.0° |
| N4 | C10 | N6 | H10 | 120.0° | 0.1° |
| F2 | C18 | C5 | C3 | 95.6° | 150.0° |
| F2 | C18 | C5 | F3 | 119.8° | 120.1° |
| F2 | C18 | C5 | C6 | 84.2° | 30.0° |
| N5 | C9 | C8 | C10 | 1.0° | 0.0° |
| N5 | C9 | C8 | N3 | 179.9° | 179.9° |
| N5 | C9 | C8 | C7 | 178.6° | 179.7° |
| N5 | C9 | N3 | N2 | 179.0° | 179.9° |
| N5 | C9 | N3 | H1 | 1.0° | 0.3° |
| C1 | C3 | C5 | H8 | 180.0° | 179.7° |
| C1 | C3 | C5 | C18 | 179.6° | 179.8° |
| C3 | C1 | C2 | H7 | 180.0° | 179.9° |
| C1 | C3 | C5 | C6 | 0.2° | 0.2° |
| C3 | C1 | C2 | N1 | 179.9° | 180.0° |
| C3 | C1 | C2 | C4 | 0.1° | 0.1° |
| C3 | C5 | C18 | C6 | 179.8° | 180.0° |
| C3 | C5 | C18 | F3 | 144.6° | 90.0° |
| C5 | C3 | C1 | C2 | 0.0° | 0.2° |
| C3 | C5 | C6 | C4 | 0.2° | 0.0° |
| C3 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C3 | C1 | H7 | 180.0° | 179.7° |
| C18 | C5 | C6 | C4 | 179.6° | 180.0° |
| C18 | C5 | C6 | H3 | 0.3° | 0.0° |
| C18 | C5 | C3 | H8 | 0.4° | 0.0° |
| F3 | C18 | C5 | C6 | 35.6° | 90.0° |
| N6 | C10 | C8 | C9 | 179.1° | 179.6° |
| N6 | C10 | C8 | C7 | 1.4° | 0.0° |
| C10 | N6 | H9 | H10 | 120.0° | 180.0° |
| C10 | C8 | C9 | C7 | 179.7° | 179.7° |
| C10 | C8 | C9 | N3 | 179.0° | 179.9° |
| C10 | C8 | C7 | N2 | 179.2° | 179.9° |
| C10 | C8 | C7 | N1 | 1.2° | 0.4° |
| C8 | C10 | N6 | H9 | 179.9° | 0.0° |
| C8 | C10 | N6 | H10 | 60.1° | 180.0° |
| C1 | C2 | N1 | C7 | 8.5° | 152.2° |
| C1 | C2 | N1 | C4 | 180.0° | 180.0° |
| C1 | C2 | C4 | C6 | 0.1° | 0.3° |
| C1 | C2 | N1 | HN1 | 171.5° | 27.4° |
| C1 | C2 | C4 | H2 | 179.9° | 180.0° |
| C2 | C1 | C3 | H8 | 180.0° | 180.0° |
| C8 | C9 | N3 | N2 | 0.9° | 0.0° |
| C9 | C8 | C7 | N2 | 1.2° | 0.3° |
| C9 | C8 | C7 | N1 | 178.4° | 180.0° |
| C8 | C9 | N3 | H1 | 179.1° | 179.7° |
| N3 | C9 | C8 | C7 | 1.3° | 0.2° |
| C9 | N3 | N2 | H1 | 180.0° | 179.7° |
| C9 | N3 | N2 | C7 | 0.1° | 0.2° |
| C5 | C6 | C4 | C2 | 0.0° | 0.3° |
| C5 | C6 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C3 | H8 | 179.8° | 180.0° |
| C8 | C7 | N2 | N3 | 0.7° | 0.4° |
| C8 | C7 | N2 | N1 | 179.7° | 179.7° |
| C8 | C7 | N1 | C2 | 87.8° | 174.8° |
| C8 | C7 | N1 | HN1 | 92.2° | 5.6° |
| N3 | N2 | C7 | N1 | 178.9° | 180.0° |
| N2 | C7 | N1 | C2 | 92.6° | 5.6° |
| N2 | C7 | N1 | HN1 | 87.4° | 174.0° |
| C7 | N2 | N3 | H1 | 179.9° | 180.0° |
| C7 | N1 | C2 | HN1 | 180.0° | 179.7° |
| C7 | N1 | C2 | C4 | 171.5° | 27.8° |
| N1 | C2 | C4 | C6 | 179.9° | 179.7° |
| N1 | C2 | C4 | H2 | 0.2° | 0.1° |
| N1 | C2 | C1 | H7 | 0.2° | 0.1° |
| C2 | C4 | C6 | H2 | 180.0° | 179.7° |
| C4 | C2 | N1 | HN1 | 8.5° | 152.5° |
| C2 | C4 | C6 | H3 | 180.0° | 179.7° |
| C4 | C2 | C1 | H7 | 179.9° | 180.0° |
| H2 | C4 | C6 | H3 | 0.0° | 0.0° |
| H4 | C13 | C15 | H5 | 0.3° | 0.3° |
| H5 | C15 | C17 | H6 | 0.2° | 0.0° |
| H6 | C17 | C16 | H12 | 0.4° | 0.1° |
| H7 | C1 | C3 | H8 | 0.0° | 0.0° |
| H11 | C14 | C16 | H12 | 0.0° | 0.3° |
