LTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | N1 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | C1 | sing | 1.39Å | 1.45Å | |
| N2 | C7 | sing | 1.35Å | 1.45Å | |
| N4 | C13 | sing | 1.47Å | 1.46Å | |
| N4 | C15 | sing | 1.35Å | 1.44Å | |
| C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.53Å | |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | C15 | sing | 1.47Å | 1.53Å | |
| C18 | C19 | doub | 1.33Å | 1.32Å | |
| C15 | O2 | doub | 1.22Å | 1.19Å | |
| C7 | O1 | doub | 1.22Å | 1.19Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C9 | sing | 1.46Å | 1.33Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.51Å | 1.55Å | |
| C9 | C8 | doub | 1.34Å | 1.31Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.53Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 115.6° | 119.7° |
| F1 | C2 | C1 | 120.7° | 119.8° |
| C11 | C10 | N1 | 110.2° | 109.5° |
| C10 | C11 | C12 | 111.3° | 109.3° |
| C10 | C11 | H13 | 109.0° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C11 | C10 | H21 | 109.3° | 109.5° |
| C11 | C10 | H22 | 109.3° | 109.4° |
| C10 | N1 | C14 | 118.2° | 111.2° |
| C10 | N1 | C1 | 118.6° | 111.0° |
| N1 | C10 | H21 | 109.3° | 109.5° |
| N1 | C10 | H22 | 109.3° | 109.4° |
| C11 | C12 | C13 | 110.6° | 109.1° |
| C12 | C11 | H13 | 109.0° | 109.6° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C11 | C12 | H15 | 109.2° | 109.5° |
| C11 | C12 | H16 | 109.2° | 109.5° |
| C12 | C13 | C14 | 110.5° | 109.3° |
| C12 | C13 | N4 | 109.3° | 109.5° |
| C12 | C13 | H1 | 107.7° | 109.5° |
| C13 | C12 | H15 | 109.2° | 109.5° |
| C13 | C12 | H16 | 109.2° | 109.6° |
| C3 | C2 | C1 | 123.7° | 120.5° |
| C2 | C3 | C4 | 117.9° | 120.5° |
| C2 | C3 | H17 | 121.1° | 119.7° |
| C2 | C1 | N1 | 119.4° | 120.0° |
| C2 | C1 | C6 | 119.7° | 119.9° |
| C3 | C4 | C7 | 121.1° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.8° |
| C4 | C3 | H17 | 121.0° | 119.8° |
| N1 | C14 | C13 | 109.4° | 109.5° |
| C14 | N1 | C1 | 116.0° | 111.0° |
| N1 | C14 | H23 | 109.5° | 109.5° |
| N1 | C14 | H24 | 109.5° | 109.4° |
| C14 | C13 | N4 | 112.7° | 109.5° |
| C14 | C13 | H1 | 107.7° | 109.5° |
| C13 | C14 | H23 | 109.5° | 109.4° |
| C13 | C14 | H24 | 109.5° | 109.5° |
| N1 | C1 | C6 | 120.7° | 120.1° |
| N2 | C7 | C4 | 119.4° | 120.0° |
| N2 | C7 | O1 | 121.2° | 120.0° |
| C7 | N2 | H18 | 120.0° | 120.0° |
| C7 | N2 | H19 | 120.0° | 120.0° |
| C13 | N4 | C15 | 123.1° | 119.9° |
| N4 | C13 | H1 | 108.7° | 109.5° |
| C13 | N4 | H25 | 118.4° | 120.1° |
| N4 | C15 | C18 | 116.6° | 119.9° |
| N4 | C15 | O2 | 120.8° | 120.0° |
| C15 | N4 | H25 | 118.5° | 120.0° |
| C1 | C6 | C5 | 115.2° | 120.0° |
| C1 | C6 | C9 | 140.9° | 133.9° |
| C7 | C4 | C5 | 119.5° | 120.1° |
| C4 | C7 | O1 | 119.4° | 120.0° |
| C4 | C5 | C6 | 123.9° | 119.4° |
| C4 | C5 | N3 | 129.8° | 133.3° |
| C15 | C18 | C19 | 125.0° | 120.0° |
| C18 | C15 | O2 | 122.6° | 120.0° |
| C15 | C18 | H2 | 117.5° | 120.0° |
| C18 | C19 | C20 | 118.1° | 120.0° |
| C19 | C18 | H2 | 117.5° | 120.0° |
| C18 | C19 | H9 | 120.9° | 120.0° |
| C20 | C19 | H9 | 121.0° | 120.0° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.4° | 109.4° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C5 | C6 | C9 | 103.8° | 106.1° |
| C6 | C5 | N3 | 106.2° | 107.3° |
| C6 | C9 | C17 | 124.0° | 126.6° |
| C6 | C9 | C8 | 113.5° | 106.9° |
| C5 | N3 | C8 | 108.3° | 109.9° |
| C5 | N3 | H20 | 125.8° | 125.0° |
| C17 | C9 | C8 | 122.5° | 126.5° |
| C9 | C17 | H3 | 109.5° | 109.4° |
| C9 | C17 | H4 | 109.4° | 109.4° |
| C9 | C17 | H5 | 109.5° | 109.5° |
| C9 | C8 | N3 | 108.1° | 109.8° |
| C9 | C8 | C16 | 130.5° | 125.1° |
| N3 | C8 | C16 | 121.5° | 125.1° |
| C8 | N3 | H20 | 125.9° | 125.0° |
| C8 | C16 | H6 | 109.5° | 109.5° |
| C8 | C16 | H7 | 109.4° | 109.5° |
| C8 | C16 | H8 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H8 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.6° |
| H18 | N2 | H19 | 120.0° | 120.0° |
| H21 | C10 | H22 | 109.5° | 109.4° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C1 | 179.9° | 180.0° |
| F1 | C2 | C3 | C4 | 178.2° | 180.0° |
| F1 | C2 | C1 | N1 | 0.6° | 0.2° |
| F1 | C2 | C1 | C6 | 176.8° | 180.0° |
| F1 | C2 | C3 | H17 | 1.8° | 0.0° |
| C11 | C10 | N1 | H21 | 120.1° | 120.1° |
| C11 | C10 | N1 | H22 | 120.1° | 120.0° |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 54.4° | 57.7° |
| C11 | C10 | N1 | C14 | 52.9° | 61.7° |
| C11 | C10 | N1 | C1 | 158.0° | 174.2° |
| C10 | C11 | H13 | H14 | 119.1° | 120.0° |
| C10 | C11 | C12 | H15 | 65.7° | 177.6° |
| C10 | C11 | C12 | H16 | 174.6° | 62.3° |
| C11 | C10 | H21 | H22 | 119.6° | 120.0° |
| N1 | C10 | C11 | C12 | 50.3° | 59.1° |
| C10 | N1 | C1 | C2 | 60.2° | 64.3° |
| C10 | N1 | C14 | C1 | 149.9° | 124.1° |
| C10 | N1 | C14 | C13 | 55.1° | 61.7° |
| C10 | N1 | C1 | C6 | 123.6° | 116.0° |
| N1 | C10 | C11 | H13 | 170.6° | 60.9° |
| N1 | C10 | C11 | H14 | 70.0° | 179.1° |
| N1 | C10 | H21 | H22 | 119.7° | 119.9° |
| C10 | N1 | C14 | H23 | 175.1° | 58.3° |
| C10 | N1 | C14 | H24 | 64.9° | 178.3° |
| C11 | C12 | C13 | H15 | 120.1° | 119.9° |
| C11 | C12 | C13 | H16 | 120.2° | 119.9° |
| C11 | C12 | C13 | C14 | 56.7° | 57.7° |
| C11 | C12 | C13 | N4 | 178.7° | 177.6° |
| C11 | C12 | C13 | H1 | 60.8° | 62.3° |
| C12 | C11 | H13 | H14 | 119.1° | 120.1° |
| C11 | C12 | H15 | H16 | 119.5° | 120.1° |
| C12 | C11 | C10 | H21 | 170.4° | 179.2° |
| C12 | C11 | C10 | H22 | 69.8° | 60.8° |
| C12 | C13 | C14 | N1 | 54.8° | 59.2° |
| C12 | C13 | C14 | N4 | 122.7° | 119.9° |
| C12 | C13 | C14 | H1 | 117.4° | 120.0° |
| C12 | C13 | N4 | H1 | 117.3° | 120.1° |
| C12 | C13 | N4 | C15 | 164.9° | 85.1° |
| C13 | C12 | C11 | H13 | 174.7° | 62.3° |
| C13 | C12 | C11 | H14 | 65.9° | 177.6° |
| C13 | C12 | H15 | H16 | 119.5° | 120.2° |
| C12 | C13 | C14 | H23 | 174.8° | 60.8° |
| C12 | C13 | C14 | H24 | 65.1° | 179.2° |
| C12 | C13 | N4 | H25 | 15.1° | 94.9° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 179.5° | 179.7° |
| C3 | C2 | C1 | C6 | 3.3° | 0.0° |
| C2 | C3 | C4 | C7 | 179.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | C4 | 1.9° | 0.0° |
| C2 | C1 | N1 | C14 | 89.5° | 60.0° |
| C2 | C1 | N1 | C6 | 176.2° | 179.7° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C2 | C1 | C6 | C9 | 180.0° | 179.7° |
| C1 | C2 | C3 | H17 | 178.1° | 180.0° |
| C3 | C4 | C7 | N2 | 18.1° | 0.1° |
| C3 | C4 | C7 | C5 | 179.9° | 179.9° |
| C3 | C4 | C7 | O1 | 162.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | N3 | 178.0° | 180.0° |
| N1 | C14 | C13 | H23 | 120.0° | 120.0° |
| N1 | C14 | C13 | H24 | 120.0° | 120.0° |
| N1 | C14 | C13 | N4 | 177.5° | 179.1° |
| C14 | N1 | C1 | C6 | 86.7° | 119.7° |
| N1 | C14 | C13 | H1 | 62.6° | 60.8° |
| C14 | N1 | C10 | H21 | 173.0° | 178.2° |
| C14 | N1 | C10 | H22 | 67.2° | 58.3° |
| N1 | C14 | H23 | H24 | 120.0° | 120.0° |
| C13 | C14 | N1 | C1 | 155.0° | 174.2° |
| C14 | C13 | N4 | H1 | 119.3° | 120.1° |
| C14 | C13 | N4 | C15 | 71.7° | 155.1° |
| C14 | C13 | C12 | H15 | 63.5° | 177.5° |
| C14 | C13 | C12 | H16 | 176.8° | 62.2° |
| C13 | C14 | H23 | H24 | 120.0° | 120.0° |
| C14 | C13 | N4 | H25 | 108.3° | 24.9° |
| N1 | C1 | C6 | C5 | 179.6° | 179.7° |
| N1 | C1 | C6 | C9 | 3.8° | 0.0° |
| C1 | N1 | C10 | H21 | 37.9° | 54.1° |
| C1 | N1 | C10 | H22 | 81.9° | 65.9° |
| C1 | N1 | C14 | H23 | 35.0° | 65.9° |
| C1 | N1 | C14 | H24 | 85.0° | 54.1° |
| N2 | C7 | C4 | O1 | 179.1° | 179.9° |
| N2 | C7 | C4 | C5 | 162.0° | 180.0° |
| C7 | N2 | H18 | H19 | 180.0° | 180.0° |
| C13 | N4 | C15 | H25 | 180.0° | 180.0° |
| C13 | N4 | C15 | C18 | 176.7° | 180.0° |
| C13 | N4 | C15 | O2 | 3.2° | 0.0° |
| N4 | C13 | C12 | H15 | 61.2° | 62.5° |
| N4 | C13 | C12 | H16 | 58.5° | 57.7° |
| N4 | C13 | C14 | H23 | 62.5° | 59.1° |
| N4 | C13 | C14 | H24 | 57.6° | 60.9° |
| N4 | C15 | C18 | O2 | 179.9° | 180.0° |
| N4 | C15 | C18 | C19 | 165.5° | 180.0° |
| C15 | N4 | C13 | H1 | 47.6° | 35.0° |
| N4 | C15 | C18 | H2 | 14.5° | 0.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.0° |
| C1 | C6 | C5 | C9 | 177.8° | 179.8° |
| C1 | C6 | C5 | N3 | 179.9° | 180.0° |
| C1 | C6 | C9 | C17 | 1.8° | 0.0° |
| C1 | C6 | C9 | C8 | 176.3° | 179.9° |
| C7 | C4 | C5 | C6 | 178.8° | 179.9° |
| C7 | C4 | C5 | N3 | 2.1° | 0.1° |
| C7 | C4 | C3 | H17 | 0.8° | 0.1° |
| C4 | C7 | N2 | H18 | 179.1° | 0.0° |
| C4 | C7 | N2 | H19 | 0.9° | 180.0° |
| C5 | C4 | C7 | O1 | 17.2° | 0.1° |
| C4 | C5 | C6 | N3 | 177.4° | 180.0° |
| C4 | C5 | C6 | C9 | 179.7° | 179.8° |
| C4 | C5 | N3 | C8 | 178.5° | 180.0° |
| C5 | C4 | C3 | H17 | 179.1° | 180.0° |
| C4 | C5 | N3 | H20 | 1.5° | 0.1° |
| C15 | C18 | C19 | H2 | 180.0° | 180.0° |
| C15 | C18 | C19 | C20 | 178.3° | 180.0° |
| C15 | C18 | C19 | H9 | 1.8° | 0.0° |
| C18 | C15 | N4 | H25 | 3.4° | 0.0° |
| C19 | C18 | C15 | O2 | 14.6° | 0.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 60.0° | 60.0° |
| C18 | C19 | C20 | H12 | 60.0° | 60.0° |
| O2 | C15 | C18 | H2 | 165.4° | 180.0° |
| O2 | C15 | N4 | H25 | 176.7° | 180.0° |
| O1 | C7 | N2 | H18 | 0.0° | 180.0° |
| O1 | C7 | N2 | H19 | 180.0° | 0.0° |
| C20 | C19 | C18 | H2 | 1.8° | 0.0° |
| C19 | C20 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H12 | 120.0° | 119.9° |
| C19 | C20 | H11 | H12 | 120.0° | 119.9° |
| C5 | C6 | C9 | C17 | 178.6° | 179.8° |
| C5 | C6 | C9 | C8 | 0.6° | 0.3° |
| C6 | C5 | N3 | C8 | 4.3° | 0.0° |
| C6 | C5 | N3 | H20 | 175.6° | 179.9° |
| C9 | C6 | C5 | N3 | 2.3° | 0.2° |
| C6 | C9 | C17 | C8 | 177.9° | 179.9° |
| C6 | C9 | C8 | N3 | 3.3° | 0.3° |
| C6 | C9 | C8 | C16 | 178.6° | 179.9° |
| C6 | C9 | C17 | H3 | 88.9° | 90.0° |
| C6 | C9 | C17 | H4 | 151.1° | 150.0° |
| C6 | C9 | C17 | H5 | 31.1° | 30.0° |
| C5 | N3 | C8 | C9 | 4.7° | 0.2° |
| C5 | N3 | C8 | H20 | 180.0° | 179.9° |
| C5 | N3 | C8 | C16 | 177.0° | 180.0° |
| C17 | C9 | C8 | N3 | 178.6° | 179.8° |
| C17 | C9 | C8 | C16 | 0.5° | 0.0° |
| C9 | C17 | H3 | H4 | 120.0° | 120.0° |
| C9 | C17 | H3 | H5 | 120.0° | 120.0° |
| C9 | C17 | H4 | H5 | 120.0° | 120.0° |
| C9 | C8 | N3 | C16 | 178.3° | 179.8° |
| C8 | C9 | C17 | H3 | 89.0° | 89.9° |
| C8 | C9 | C17 | H4 | 31.0° | 30.1° |
| C8 | C9 | C17 | H5 | 151.1° | 150.1° |
| C9 | C8 | C16 | H6 | 91.2° | 89.8° |
| C9 | C8 | C16 | H7 | 148.7° | 30.2° |
| C9 | C8 | C16 | H8 | 28.7° | 150.2° |
| C9 | C8 | N3 | H20 | 175.3° | 179.9° |
| N3 | C8 | C16 | H6 | 90.9° | 90.0° |
| N3 | C8 | C16 | H7 | 29.1° | 150.0° |
| N3 | C8 | C16 | H8 | 149.1° | 30.0° |
| C8 | C16 | H6 | H7 | 120.0° | 120.0° |
| C8 | C16 | H6 | H8 | 120.0° | 120.0° |
| C8 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C8 | N3 | H20 | 3.0° | 0.0° |
| H1 | C13 | C12 | H15 | 179.1° | 57.6° |
| H1 | C13 | C12 | H16 | 59.4° | 177.8° |
| H1 | C13 | C14 | H23 | 57.4° | 179.2° |
| H1 | C13 | C14 | H24 | 177.4° | 59.2° |
| H1 | C13 | N4 | H25 | 132.4° | 145.0° |
| H2 | C18 | C19 | H9 | 178.2° | 180.0° |
| H3 | C17 | H4 | H5 | 120.0° | 120.1° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C19 | C20 | H10 | 0.0° | 0.0° |
| H9 | C19 | C20 | H11 | 120.0° | 120.0° |
| H9 | C19 | C20 | H12 | 120.0° | 120.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.1° |
| H13 | C11 | C12 | H15 | 54.5° | 57.6° |
| H13 | C11 | C12 | H16 | 65.2° | 177.8° |
| H13 | C11 | C10 | H21 | 69.3° | 59.2° |
| H13 | C11 | C10 | H22 | 50.5° | 179.2° |
| H14 | C11 | C12 | H15 | 174.0° | 62.5° |
| H14 | C11 | C12 | H16 | 54.3° | 57.7° |
| H14 | C11 | C10 | H21 | 50.2° | 60.8° |
| H14 | C11 | C10 | H22 | 169.9° | 59.2° |
