LDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| F | C14 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C14 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H14 | 118.2° | 119.5° |
| N | C4 | C5 | 123.8° | 120.7° |
| N | C4 | H2 | 118.1° | 119.6° |
| C3 | C2 | C1 | 119.7° | 119.2° |
| C2 | C3 | H14 | 118.2° | 119.6° |
| C3 | C2 | H15 | 120.1° | 120.4° |
| C4 | C5 | C1 | 118.1° | 119.0° |
| C4 | C5 | N1 | 121.8° | 120.5° |
| C5 | C4 | H2 | 118.1° | 119.7° |
| C2 | C1 | C5 | 117.5° | 118.3° |
| C2 | C1 | C | 120.5° | 120.8° |
| C1 | C2 | H15 | 120.2° | 120.4° |
| C1 | C5 | N1 | 120.0° | 120.5° |
| C5 | C1 | C | 121.9° | 120.9° |
| C5 | N1 | C6 | 122.2° | 120.0° |
| C5 | N1 | H1 | 118.9° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| O | C6 | N1 | 123.0° | 119.9° |
| O | C6 | C7 | 121.7° | 120.0° |
| N1 | C6 | C7 | 115.3° | 120.0° |
| C6 | N1 | H1 | 118.9° | 119.9° |
| C6 | C7 | C8 | 112.1° | 109.4° |
| C6 | C7 | H3 | 108.8° | 109.4° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| F | C14 | C9 | 117.8° | 120.0° |
| F | C14 | C13 | 118.6° | 120.0° |
| C7 | C8 | C9 | 114.0° | 109.4° |
| C8 | C7 | H3 | 108.8° | 109.5° |
| C8 | C7 | H4 | 108.8° | 109.5° |
| C7 | C8 | H5 | 108.3° | 109.5° |
| C7 | C8 | H6 | 108.3° | 109.5° |
| C8 | C9 | C14 | 123.5° | 120.1° |
| C8 | C9 | C10 | 119.7° | 120.0° |
| C9 | C8 | H5 | 108.3° | 109.4° |
| C9 | C8 | H6 | 108.3° | 109.5° |
| C9 | C14 | C13 | 123.6° | 120.0° |
| C14 | C9 | C10 | 116.8° | 119.9° |
| C14 | C13 | C12 | 118.5° | 120.0° |
| C14 | C13 | H8 | 120.8° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.1° |
| C9 | C10 | H7 | 119.6° | 119.9° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | H8 | 120.8° | 120.0° |
| C13 | C12 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C11 | C12 | H9 | 120.0° | 120.0° |
| C12 | C11 | H10 | 119.9° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H14 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 0.6° | 0.1° |
| N | C3 | C2 | C1 | 0.1° | 0.9° |
| C3 | N | C4 | H2 | 179.4° | 179.7° |
| N | C3 | C2 | H15 | 179.9° | 180.0° |
| C4 | N | C3 | C2 | 1.0° | 0.6° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 0.6° | 0.2° |
| N | C4 | C5 | N1 | 179.0° | 179.8° |
| C4 | N | C3 | H14 | 179.0° | 180.0° |
| C3 | C2 | C1 | H15 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 1.2° | 0.5° |
| C3 | C2 | C1 | C | 175.9° | 179.5° |
| C4 | C5 | C1 | C2 | 1.5° | 0.0° |
| C4 | C5 | C1 | N1 | 178.4° | 180.0° |
| C4 | C5 | C1 | C | 175.6° | 180.0° |
| C4 | C5 | N1 | C6 | 76.2° | 24.8° |
| C4 | C5 | N1 | H1 | 103.8° | 155.0° |
| C2 | C1 | C5 | C | 177.1° | 180.0° |
| C2 | C1 | C5 | N1 | 179.9° | 179.9° |
| C2 | C1 | C | H11 | 91.5° | 90.0° |
| C2 | C1 | C | H12 | 148.5° | 30.0° |
| C2 | C1 | C | H13 | 28.5° | 150.0° |
| C1 | C2 | C3 | H14 | 179.9° | 179.7° |
| C1 | C5 | N1 | C6 | 102.1° | 155.2° |
| C1 | C5 | N1 | H1 | 77.9° | 25.1° |
| C1 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C1 | C | H11 | 91.6° | 90.0° |
| C5 | C1 | C | H12 | 28.5° | 150.0° |
| C5 | C1 | C | H13 | 148.5° | 30.0° |
| C5 | C1 | C2 | H15 | 178.8° | 179.7° |
| N1 | C5 | C1 | C | 2.8° | 0.1° |
| C5 | N1 | C6 | O | 4.8° | 5.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 174.1° | 174.4° |
| N1 | C5 | C4 | H2 | 1.0° | 0.1° |
| C1 | C | H11 | H12 | 120.1° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | C2 | H15 | 4.1° | 0.3° |
| O | C6 | N1 | C7 | 178.9° | 179.9° |
| O | C6 | C7 | C8 | 10.9° | 0.1° |
| O | C6 | N1 | H1 | 175.2° | 174.6° |
| O | C6 | C7 | H3 | 131.3° | 120.0° |
| O | C6 | C7 | H4 | 109.5° | 120.0° |
| N1 | C6 | C7 | C8 | 170.2° | 180.0° |
| N1 | C6 | C7 | H3 | 49.8° | 60.0° |
| N1 | C6 | C7 | H4 | 69.4° | 60.0° |
| C6 | C7 | C8 | H3 | 120.4° | 119.9° |
| C6 | C7 | C8 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 175.0° | 180.0° |
| C7 | C6 | N1 | H1 | 5.9° | 5.4° |
| C6 | C7 | H3 | H4 | 118.8° | 120.0° |
| C6 | C7 | C8 | H5 | 54.3° | 60.1° |
| C6 | C7 | C8 | H6 | 64.3° | 60.0° |
| F | C14 | C9 | C8 | 5.2° | 0.0° |
| F | C14 | C9 | C13 | 178.6° | 180.0° |
| F | C14 | C9 | C10 | 176.3° | 180.0° |
| F | C14 | C13 | C12 | 177.7° | 179.8° |
| F | C14 | C13 | H8 | 2.3° | 0.2° |
| C7 | C8 | C9 | H5 | 120.7° | 120.0° |
| C7 | C8 | C9 | H6 | 120.7° | 120.0° |
| C7 | C8 | C9 | C14 | 76.6° | 85.0° |
| C7 | C8 | C9 | C10 | 101.9° | 95.0° |
| C8 | C7 | H3 | H4 | 118.8° | 120.1° |
| C7 | C8 | H5 | H6 | 117.9° | 120.1° |
| C8 | C9 | C14 | C10 | 178.5° | 180.0° |
| C8 | C9 | C14 | C13 | 176.2° | 180.0° |
| C8 | C9 | C10 | C11 | 176.6° | 180.0° |
| C9 | C8 | C7 | H3 | 64.6° | 60.1° |
| C9 | C8 | C7 | H4 | 54.6° | 60.0° |
| C9 | C8 | H5 | H6 | 117.9° | 120.0° |
| C8 | C9 | C10 | H7 | 3.4° | 0.3° |
| C9 | C14 | C13 | C12 | 0.9° | 0.2° |
| C14 | C9 | C10 | C11 | 2.0° | 0.0° |
| C14 | C9 | C8 | H5 | 44.0° | 35.0° |
| C14 | C9 | C8 | H6 | 162.7° | 155.0° |
| C14 | C9 | C10 | H7 | 178.0° | 179.7° |
| C9 | C14 | C13 | H8 | 179.1° | 179.8° |
| C13 | C14 | C9 | C10 | 2.3° | 0.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.9° | 0.5° |
| C14 | C13 | C12 | H9 | 179.0° | 179.9° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H5 | 137.5° | 145.0° |
| C10 | C9 | C8 | H6 | 18.8° | 25.0° |
| C9 | C10 | C11 | H10 | 179.7° | 179.8° |
| C13 | C12 | C11 | C10 | 1.2° | 0.5° |
| C13 | C12 | C11 | H9 | 180.0° | 179.4° |
| C13 | C12 | C11 | H10 | 178.8° | 179.5° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | H9 | 178.8° | 180.0° |
| C12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C11 | C12 | C13 | H8 | 179.0° | 179.9° |
| H3 | C7 | C8 | H5 | 174.7° | 180.0° |
| H3 | C7 | C8 | H6 | 56.1° | 59.9° |
| H4 | C7 | C8 | H5 | 66.0° | 59.9° |
| H4 | C7 | C8 | H6 | 175.3° | 180.0° |
| H7 | C10 | C11 | H10 | 0.3° | 0.0° |
| H8 | C13 | C12 | H9 | 1.0° | 0.5° |
| H9 | C12 | C11 | H10 | 1.2° | 0.1° |
| H11 | C | H12 | H13 | 119.9° | 119.9° |
| H14 | C3 | C2 | H15 | 0.1° | 0.6° |
