LGB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C1 | sing | 1.55Å | 1.53Å | |
| C1 | N2 | sing | 1.46Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.37Å | 1.41Å | |
| C3 | N2 | sing | 1.49Å | 1.46Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C8 | sing | 1.54Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.56Å | 1.57Å | |
| C4 | O18 | sing | 1.43Å | 1.40Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N9 | C6 | doub | 1.31Å | 1.34Å | |
| C6 | O7 | sing | 1.36Å | 1.34Å | |
| O7 | C8 | sing | 1.44Å | 1.38Å | |
| C8 | C21 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | N9 | sing | 1.37Å | 1.36Å | |
| C15 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | CL17 | sing | 1.74Å | 1.70Å | |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C13 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| N20 | C19 | trip | 1.14Å | 1.14Å | |
| C21 | F22 | sing | 1.40Å | 1.33Å | |
| C21 | F24 | sing | 1.40Å | 1.31Å | |
| C21 | F23 | sing | 1.40Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | N2 | 108.1° | 107.3° |
| C5 | C1 | H1 | 109.9° | 109.9° |
| C5 | C1 | H1A | 110.2° | 110.0° |
| C1 | C5 | C4 | 102.7° | 103.1° |
| C1 | C5 | H5 | 111.8° | 110.6° |
| C1 | C5 | H5A | 113.2° | 110.7° |
| N2 | C1 | H1 | 109.9° | 109.9° |
| N2 | C1 | H1A | 110.2° | 109.9° |
| C1 | N2 | C6 | 122.4° | 147.9° |
| C1 | N2 | C3 | 108.9° | 107.6° |
| H1 | C1 | H1A | 108.4° | 109.8° |
| C6 | N2 | C3 | 102.4° | 104.4° |
| N2 | C6 | N9 | 124.1° | 126.3° |
| N2 | C6 | O7 | 111.6° | 107.5° |
| N2 | C3 | C4 | 105.8° | 103.2° |
| N2 | C3 | C8 | 107.1° | 102.1° |
| N2 | C3 | H3 | 117.0° | 113.1° |
| C4 | C3 | C8 | 118.6° | 111.6° |
| C4 | C3 | H3 | 105.2° | 113.2° |
| C3 | C4 | C5 | 103.1° | 100.6° |
| C3 | C4 | O18 | 112.0° | 111.2° |
| C3 | C4 | H4 | 112.5° | 111.2° |
| C8 | C3 | H3 | 103.8° | 112.7° |
| C3 | C8 | O7 | 103.1° | 103.7° |
| C3 | C8 | C21 | 111.2° | 110.6° |
| C3 | C8 | H8 | 111.0° | 110.5° |
| C5 | C4 | O18 | 110.7° | 111.2° |
| C5 | C4 | H4 | 113.7° | 111.2° |
| C4 | C5 | H5 | 111.8° | 110.7° |
| C4 | C5 | H5A | 113.2° | 110.7° |
| O18 | C4 | H4 | 105.1° | 111.0° |
| C4 | O18 | HO18 | 109.5° | 114.0° |
| H5 | C5 | H5A | 104.4° | 110.8° |
| N9 | C6 | O7 | 124.3° | 126.2° |
| C6 | N9 | C10 | 128.1° | 120.0° |
| C6 | O7 | C8 | 111.8° | 107.4° |
| O7 | C8 | C21 | 104.4° | 110.6° |
| O7 | C8 | H8 | 117.1° | 110.6° |
| C21 | C8 | H8 | 109.8° | 110.6° |
| C8 | C21 | F22 | 108.1° | 109.5° |
| C8 | C21 | F24 | 108.5° | 109.5° |
| C8 | C21 | F23 | 113.0° | 109.5° |
| N9 | C10 | C15 | 122.2° | 120.0° |
| N9 | C10 | C11 | 117.9° | 120.0° |
| C15 | C10 | C11 | 119.8° | 120.0° |
| C10 | C15 | C14 | 121.6° | 120.1° |
| C10 | C15 | H15 | 119.2° | 120.0° |
| C10 | C11 | C12 | 117.5° | 120.0° |
| C10 | C11 | C16 | 120.8° | 120.0° |
| C12 | C11 | C16 | 121.7° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C11 | C12 | CL17 | 118.7° | 120.0° |
| C11 | C16 | H16 | 109.5° | 109.5° |
| C11 | C16 | H16A | 109.5° | 109.5° |
| C11 | C16 | H16B | 109.5° | 109.5° |
| C13 | C12 | CL17 | 119.1° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | C19 | 123.1° | 120.0° |
| C14 | C13 | C19 | 116.2° | 120.0° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| C13 | C14 | H14 | 120.9° | 120.0° |
| C13 | C19 | N20 | 173.4° | 180.0° |
| C15 | C14 | H14 | 120.8° | 120.0° |
| C14 | C15 | H15 | 119.2° | 119.9° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| F22 | C21 | F24 | 110.2° | 109.5° |
| F22 | C21 | F23 | 109.4° | 109.5° |
| F24 | C21 | F23 | 107.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | N2 | H1 | 120.0° | 119.4° |
| C5 | C1 | N2 | H1A | 120.5° | 119.6° |
| C5 | C1 | H1 | H1A | 120.5° | 121.2° |
| C5 | C1 | N2 | C6 | 120.0° | 163.7° |
| C5 | C1 | N2 | C3 | 0.9° | 10.0° |
| C1 | C5 | C4 | C3 | 31.9° | 35.9° |
| C1 | C5 | C4 | H5 | 120.0° | 118.4° |
| C1 | C5 | C4 | H5A | 122.4° | 118.4° |
| C1 | C5 | C4 | O18 | 151.8° | 153.7° |
| C1 | C5 | C4 | H4 | 90.1° | 82.0° |
| C1 | C5 | H5 | H5A | 122.8° | 123.2° |
| N2 | C1 | H1 | H1A | 120.5° | 121.0° |
| C1 | N2 | C6 | C3 | 122.2° | 173.8° |
| C1 | N2 | C3 | C4 | 20.0° | 33.3° |
| C1 | N2 | C3 | C8 | 147.4° | 149.2° |
| C1 | N2 | C3 | H3 | 96.7° | 89.4° |
| N2 | C1 | C5 | C4 | 20.8° | 17.0° |
| N2 | C1 | C5 | H5 | 99.2° | 101.4° |
| N2 | C1 | C5 | H5A | 143.3° | 135.4° |
| C1 | N2 | C6 | N9 | 37.2° | 46.0° |
| C1 | N2 | C6 | O7 | 142.9° | 134.0° |
| H1 | C1 | N2 | C6 | 0.0° | 76.8° |
| H1 | C1 | N2 | C3 | 119.1° | 109.5° |
| H1 | C1 | C5 | C4 | 99.2° | 136.4° |
| H1 | C1 | C5 | H5 | 140.8° | 18.0° |
| H1 | C1 | C5 | H5A | 23.2° | 105.2° |
| H1A | C1 | N2 | C6 | 119.4° | 44.1° |
| H1A | C1 | N2 | C3 | 121.5° | 129.6° |
| H1A | C1 | C5 | C4 | 141.4° | 102.5° |
| H1A | C1 | C5 | H5 | 21.4° | 139.1° |
| H1A | C1 | C5 | H5A | 96.2° | 15.9° |
| C6 | N2 | C3 | C4 | 110.9° | 143.3° |
| C6 | N2 | C3 | C8 | 16.4° | 27.3° |
| C6 | N2 | C3 | H3 | 132.3° | 94.0° |
| N2 | C6 | N9 | O7 | 179.9° | 180.0° |
| N2 | C6 | O7 | C8 | 17.2° | 35.9° |
| N2 | C6 | N9 | C10 | 171.5° | 174.4° |
| N2 | C3 | C4 | C8 | 120.1° | 109.0° |
| N2 | C3 | C4 | H3 | 124.5° | 122.6° |
| N2 | C3 | C8 | H3 | 124.4° | 121.7° |
| N2 | C3 | C4 | C5 | 32.4° | 42.5° |
| N2 | C3 | C4 | O18 | 151.3° | 160.3° |
| N2 | C3 | C4 | H4 | 90.5° | 75.4° |
| C3 | N2 | C6 | N9 | 159.4° | 140.2° |
| C3 | N2 | C6 | O7 | 20.7° | 39.8° |
| N2 | C3 | C8 | O7 | 7.5° | 6.8° |
| N2 | C3 | C8 | C21 | 103.9° | 125.4° |
| N2 | C3 | C8 | H8 | 133.6° | 111.7° |
| C4 | C3 | C8 | H3 | 116.1° | 128.7° |
| C3 | C4 | C5 | O18 | 119.9° | 117.8° |
| C3 | C4 | C5 | H4 | 122.0° | 117.9° |
| C3 | C4 | O18 | H4 | 122.4° | 124.4° |
| C3 | C4 | C5 | H5 | 88.1° | 82.5° |
| C3 | C4 | C5 | H5A | 154.3° | 154.3° |
| C4 | C3 | C8 | O7 | 112.0° | 116.5° |
| C4 | C3 | C8 | C21 | 136.6° | 124.9° |
| C4 | C3 | C8 | H8 | 14.1° | 2.1° |
| C3 | C4 | O18 | HO18 | 159.7° | 180.0° |
| C8 | C3 | C4 | C5 | 152.5° | 151.4° |
| C8 | C3 | C4 | O18 | 88.5° | 90.7° |
| C8 | C3 | C4 | H4 | 29.6° | 33.5° |
| C3 | C8 | O7 | C6 | 5.4° | 16.2° |
| C3 | C8 | O7 | C21 | 116.3° | 118.6° |
| C3 | C8 | O7 | H8 | 122.1° | 118.5° |
| C3 | C8 | C21 | H8 | 123.2° | 122.8° |
| C3 | C8 | C21 | F22 | 66.8° | 60.0° |
| C3 | C8 | C21 | F24 | 173.7° | 60.1° |
| C3 | C8 | C21 | F23 | 54.4° | 180.0° |
| H3 | C3 | C4 | C5 | 92.1° | 80.1° |
| H3 | C3 | C4 | O18 | 26.9° | 37.7° |
| H3 | C3 | C4 | H4 | 145.0° | 161.9° |
| H3 | C3 | C8 | O7 | 131.9° | 114.8° |
| H3 | C3 | C8 | C21 | 20.5° | 3.8° |
| H3 | C3 | C8 | H8 | 102.0° | 126.6° |
| C5 | C4 | O18 | H4 | 123.2° | 124.4° |
| C4 | C5 | H5 | H5A | 122.7° | 123.2° |
| C5 | C4 | O18 | HO18 | 85.9° | 68.8° |
| O18 | C4 | C5 | H5 | 31.8° | 35.4° |
| O18 | C4 | C5 | H5A | 85.8° | 87.9° |
| H4 | C4 | C5 | H5 | 149.8° | 159.6° |
| H4 | C4 | C5 | H5A | 32.3° | 36.4° |
| H4 | C4 | O18 | HO18 | 37.3° | 55.6° |
| N9 | C6 | O7 | C8 | 162.8° | 144.1° |
| C6 | N9 | C10 | C15 | 30.8° | 48.9° |
| C6 | N9 | C10 | C11 | 149.1° | 130.8° |
| C6 | O7 | C8 | C21 | 121.7° | 102.3° |
| C6 | O7 | C8 | H8 | 116.7° | 134.7° |
| O7 | C6 | N9 | C10 | 8.4° | 5.6° |
| O7 | C8 | C21 | H8 | 126.3° | 122.9° |
| O7 | C8 | C21 | F22 | 177.3° | 174.3° |
| O7 | C8 | C21 | F24 | 63.2° | 54.2° |
| O7 | C8 | C21 | F23 | 56.1° | 65.7° |
| C8 | C21 | F22 | F24 | 118.4° | 120.0° |
| C8 | C21 | F22 | F23 | 123.4° | 120.0° |
| C8 | C21 | F24 | F23 | 122.6° | 120.0° |
| H8 | C8 | C21 | F22 | 56.4° | 62.8° |
| H8 | C8 | C21 | F24 | 63.1° | 177.1° |
| H8 | C8 | C21 | F23 | 177.6° | 57.2° |
| N9 | C10 | C15 | C11 | 179.9° | 179.7° |
| N9 | C10 | C11 | C12 | 180.0° | 180.0° |
| N9 | C10 | C11 | C16 | 0.0° | 0.1° |
| N9 | C10 | C15 | C14 | 179.9° | 179.8° |
| N9 | C10 | C15 | H15 | 0.1° | 0.2° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | C16 | 179.9° | 179.8° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C10 | C11 | C12 | C16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | CL17 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.5° |
| C11 | C10 | C15 | H15 | 179.9° | 180.0° |
| C10 | C11 | C16 | H16 | 85.4° | 90.0° |
| C10 | C11 | C16 | H16A | 154.6° | 150.0° |
| C10 | C11 | C16 | H16B | 34.7° | 30.0° |
| C11 | C12 | C13 | CL17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | C19 | 179.9° | 180.0° |
| C12 | C11 | C16 | H16 | 94.7° | 90.0° |
| C12 | C11 | C16 | H16A | 25.3° | 30.0° |
| C12 | C11 | C16 | H16B | 145.3° | 149.9° |
| C16 | C11 | C12 | C13 | 180.0° | 180.0° |
| C16 | C11 | C12 | CL17 | 0.0° | 0.0° |
| C11 | C16 | H16 | H16A | 120.0° | 120.0° |
| C11 | C16 | H16 | H16B | 120.0° | 120.0° |
| C11 | C16 | H16A | H16B | 120.0° | 120.0° |
| C12 | C13 | C14 | C19 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C12 | C13 | C19 | N20 | 0.4° | 101.5° |
| CL17 | C12 | C13 | C14 | 180.0° | 180.0° |
| CL17 | C12 | C13 | C19 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C19 | N20 | 179.8° | 78.5° |
| C19 | C13 | C14 | C15 | 179.9° | 179.8° |
| C19 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.2° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| F22 | C21 | F24 | F23 | 119.3° | 120.0° |
