LGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C09 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | sing | 1.48Å | 1.47Å | |
| C04 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C14 | sing | 1.51Å | 1.50Å | |
| C11 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C17 | sing | 1.51Å | 1.50Å | |
| C08 | CL25 | sing | 1.74Å | 1.70Å | |
| CL26 | C09 | sing | 1.74Å | 1.70Å | |
| N19 | C10 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.48Å | |
| C15 | C11 | sing | 1.51Å | 1.48Å | |
| N19 | C11 | doub | 1.32Å | 1.38Å | Aromatic |
| O22 | C12 | doub | 1.22Å | 1.21Å | |
| C12 | N20 | sing | 1.34Å | 1.40Å | |
| O23 | C13 | doub | 1.21Å | 1.22Å | |
| O24 | C13 | sing | 1.34Å | 1.36Å | |
| C13 | C18 | sing | 1.51Å | 1.54Å | |
| N20 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | O24 | sing | 1.45Å | 1.44Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | N21 | sing | 1.47Å | 1.44Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | N20 | sing | 1.47Å | 1.43Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å | |
| N21 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C01 | C02 | 118.8° | 119.9° |
| C04 | C01 | H01 | 120.6° | 120.1° |
| C01 | C04 | C05 | 119.9° | 120.1° |
| C01 | C04 | C09 | 119.6° | 119.8° |
| C02 | C01 | H01 | 120.6° | 120.0° |
| C01 | C02 | C08 | 118.6° | 120.1° |
| C01 | C02 | H02 | 120.7° | 119.9° |
| C08 | C02 | H02 | 120.7° | 120.0° |
| C02 | C08 | C03 | 123.5° | 120.2° |
| C02 | C08 | CL25 | 119.7° | 119.9° |
| C09 | C03 | C08 | 116.9° | 120.1° |
| C09 | C03 | H03 | 121.5° | 120.0° |
| C03 | C09 | C04 | 122.5° | 119.9° |
| C03 | C09 | CL26 | 116.8° | 120.0° |
| C08 | C03 | H03 | 121.6° | 119.9° |
| C03 | C08 | CL25 | 116.8° | 119.9° |
| C05 | C04 | C09 | 120.4° | 120.1° |
| C04 | C05 | C07 | 123.7° | 121.0° |
| C04 | C05 | C06 | 118.9° | 121.0° |
| C04 | C09 | CL26 | 120.7° | 120.1° |
| C07 | C05 | C06 | 117.3° | 118.0° |
| C05 | C07 | C11 | 119.1° | 119.0° |
| C05 | C07 | C17 | 120.8° | 120.5° |
| C05 | C06 | C10 | 119.1° | 119.7° |
| C05 | C06 | C14 | 130.0° | 133.5° |
| C10 | C06 | C14 | 110.9° | 106.7° |
| C06 | C10 | N19 | 126.6° | 119.9° |
| C06 | C10 | C12 | 108.7° | 108.1° |
| C06 | C14 | N20 | 100.5° | 106.2° |
| C06 | C14 | H14 | 111.7° | 110.1° |
| C06 | C14 | H14A | 111.7° | 110.1° |
| C11 | C07 | C17 | 120.1° | 120.5° |
| C07 | C11 | C15 | 122.5° | 119.3° |
| C07 | C11 | N19 | 124.4° | 121.3° |
| C07 | C17 | N21 | 107.5° | 109.5° |
| C07 | C17 | H17 | 110.0° | 109.5° |
| C07 | C17 | H17A | 110.0° | 109.5° |
| N19 | C10 | C12 | 124.7° | 132.0° |
| C10 | N19 | C11 | 113.5° | 122.0° |
| C10 | C12 | O22 | 130.2° | 124.9° |
| C10 | C12 | N20 | 104.3° | 110.3° |
| C15 | C11 | N19 | 113.1° | 119.4° |
| C11 | C15 | H15 | 109.5° | 109.5° |
| C11 | C15 | H15A | 109.5° | 109.5° |
| C11 | C15 | H15B | 109.5° | 109.5° |
| O22 | C12 | N20 | 125.5° | 124.8° |
| C12 | N20 | C14 | 114.7° | 108.7° |
| C12 | N20 | C18 | 122.2° | 125.7° |
| O23 | C13 | O24 | 120.6° | 120.0° |
| O23 | C13 | C18 | 125.3° | 120.0° |
| O24 | C13 | C18 | 114.0° | 120.0° |
| C13 | O24 | C16 | 115.4° | 117.0° |
| C13 | C18 | N20 | 113.0° | 109.5° |
| C13 | C18 | H18 | 108.6° | 109.5° |
| C13 | C18 | H18A | 108.6° | 109.5° |
| N20 | C14 | H14 | 111.7° | 110.1° |
| N20 | C14 | H14A | 111.7° | 110.2° |
| C14 | N20 | C18 | 123.0° | 125.7° |
| H14 | C14 | H14A | 109.5° | 110.0° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| O24 | C16 | H16 | 109.5° | 109.5° |
| O24 | C16 | H16A | 109.5° | 109.5° |
| O24 | C16 | H16B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| N21 | C17 | H17 | 110.0° | 109.4° |
| N21 | C17 | H17A | 110.0° | 109.5° |
| C17 | N21 | HN21 | 109.5° | 111.0° |
| C17 | N21 | HN2A | 109.5° | 111.0° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| N20 | C18 | H18 | 108.6° | 109.5° |
| N20 | C18 | H18A | 108.6° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| HN21 | N21 | HN2A | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C01 | C02 | H01 | 180.0° | 179.7° |
| C04 | C01 | C02 | C08 | 0.4° | 0.2° |
| C04 | C01 | C02 | H02 | 179.6° | 179.8° |
| C01 | C04 | C09 | C03 | 1.2° | 0.6° |
| C01 | C04 | C05 | C09 | 178.2° | 179.9° |
| C01 | C04 | C05 | C07 | 86.7° | 90.3° |
| C01 | C04 | C05 | C06 | 95.7° | 90.0° |
| C01 | C04 | C09 | CL26 | 179.7° | 180.0° |
| C01 | C02 | C08 | H02 | 180.0° | 180.0° |
| C01 | C02 | C08 | C03 | 0.1° | 0.0° |
| C02 | C01 | C04 | C05 | 179.1° | 180.0° |
| C02 | C01 | C04 | C09 | 0.9° | 0.1° |
| C01 | C02 | C08 | CL25 | 180.0° | 180.0° |
| H01 | C01 | C02 | C08 | 179.7° | 180.0° |
| H01 | C01 | C02 | H02 | 0.3° | 0.0° |
| H01 | C01 | C04 | C05 | 1.0° | 0.3° |
| H01 | C01 | C04 | C09 | 179.1° | 179.7° |
| C02 | C08 | C03 | C09 | 0.4° | 0.6° |
| C02 | C08 | C03 | CL25 | 179.9° | 180.0° |
| C02 | C08 | C03 | H03 | 179.6° | 180.0° |
| H02 | C02 | C08 | C03 | 179.9° | 180.0° |
| H02 | C02 | C08 | CL25 | 0.0° | 0.0° |
| C09 | C03 | C08 | H03 | 180.0° | 179.5° |
| C03 | C09 | C04 | C05 | 179.4° | 179.5° |
| C03 | C09 | C04 | CL26 | 179.1° | 179.4° |
| C09 | C03 | C08 | CL25 | 179.7° | 179.4° |
| C08 | C03 | C09 | C04 | 1.0° | 0.9° |
| C08 | C03 | C09 | CL26 | 179.9° | 179.7° |
| H03 | C03 | C09 | C04 | 179.0° | 179.7° |
| H03 | C03 | C08 | CL25 | 0.3° | 0.0° |
| H03 | C03 | C09 | CL26 | 0.1° | 0.3° |
| C04 | C05 | C07 | C06 | 177.6° | 179.7° |
| C04 | C05 | C06 | C10 | 178.8° | 180.0° |
| C04 | C05 | C06 | C14 | 1.5° | 0.1° |
| C04 | C05 | C07 | C11 | 178.8° | 180.0° |
| C04 | C05 | C07 | C17 | 2.8° | 0.0° |
| C05 | C04 | C09 | CL26 | 1.5° | 0.1° |
| C09 | C04 | C05 | C07 | 95.2° | 89.7° |
| C09 | C04 | C05 | C06 | 82.4° | 90.1° |
| C07 | C05 | C06 | C10 | 1.0° | 0.3° |
| C07 | C05 | C06 | C14 | 179.3° | 179.6° |
| C05 | C07 | C11 | C17 | 178.4° | 180.0° |
| C05 | C07 | C11 | C15 | 179.5° | 180.0° |
| C05 | C07 | C11 | N19 | 0.8° | 0.0° |
| C05 | C07 | C17 | N21 | 68.6° | 90.0° |
| C05 | C07 | C17 | H17 | 171.7° | 150.1° |
| C05 | C07 | C17 | H17A | 51.1° | 30.0° |
| C05 | C06 | C10 | C14 | 179.7° | 179.9° |
| C06 | C05 | C07 | C11 | 1.2° | 0.3° |
| C06 | C05 | C07 | C17 | 179.6° | 179.7° |
| C05 | C06 | C10 | N19 | 0.4° | 0.1° |
| C05 | C06 | C10 | C12 | 179.8° | 179.9° |
| C05 | C06 | C14 | N20 | 174.7° | 179.9° |
| C05 | C06 | C14 | H14 | 66.8° | 60.9° |
| C05 | C06 | C14 | H14A | 56.2° | 60.6° |
| C06 | C10 | N19 | C12 | 179.3° | 180.0° |
| C06 | C10 | N19 | C11 | 0.1° | 0.4° |
| C06 | C10 | C12 | O22 | 173.4° | 180.0° |
| C06 | C10 | C12 | N20 | 6.0° | 0.0° |
| C10 | C06 | C14 | N20 | 5.0° | 0.0° |
| C10 | C06 | C14 | H14 | 113.5° | 119.2° |
| C10 | C06 | C14 | H14A | 123.5° | 119.3° |
| C14 | C06 | C10 | N19 | 179.8° | 180.0° |
| C14 | C06 | C10 | C12 | 0.4° | 0.0° |
| C06 | C14 | N20 | C12 | 9.4° | 0.0° |
| C06 | C14 | N20 | H14 | 118.5° | 119.2° |
| C06 | C14 | N20 | H14A | 118.5° | 119.3° |
| C06 | C14 | H14 | H14A | 124.2° | 121.5° |
| C06 | C14 | N20 | C18 | 167.8° | 180.0° |
| C07 | C11 | N19 | C10 | 0.1° | 0.4° |
| C07 | C11 | C15 | N19 | 179.7° | 180.0° |
| C07 | C11 | C15 | H15 | 179.8° | 90.1° |
| C07 | C11 | C15 | H15A | 60.3° | 150.0° |
| C07 | C11 | C15 | H15B | 59.8° | 29.9° |
| C11 | C07 | C17 | N21 | 113.0° | 90.0° |
| C11 | C07 | C17 | H17 | 6.7° | 30.0° |
| C11 | C07 | C17 | H17A | 127.3° | 150.0° |
| C17 | C07 | C11 | C15 | 1.1° | 0.0° |
| C17 | C07 | C11 | N19 | 179.2° | 179.9° |
| C07 | C17 | N21 | H17 | 119.7° | 120.0° |
| C07 | C17 | N21 | H17A | 119.7° | 120.0° |
| C07 | C17 | H17 | H17A | 120.9° | 120.0° |
| C07 | C17 | N21 | HN21 | 180.0° | 56.0° |
| C07 | C17 | N21 | HN2A | 60.0° | 180.0° |
| C10 | N19 | C11 | C15 | 179.9° | 179.7° |
| N19 | C10 | C12 | O22 | 6.0° | 0.0° |
| N19 | C10 | C12 | N20 | 174.6° | 180.0° |
| C12 | C10 | N19 | C11 | 179.3° | 179.6° |
| C10 | C12 | O22 | N20 | 179.4° | 180.0° |
| C10 | C12 | N20 | C14 | 9.9° | 0.0° |
| C10 | C12 | N20 | C18 | 167.3° | 180.0° |
| C11 | C15 | H15 | H15A | 120.0° | 120.0° |
| C11 | C15 | H15 | H15B | 120.0° | 120.0° |
| C11 | C15 | H15A | H15B | 120.0° | 120.1° |
| N19 | C11 | C15 | H15 | 0.0° | 89.9° |
| N19 | C11 | C15 | H15A | 120.0° | 30.0° |
| N19 | C11 | C15 | H15B | 120.0° | 150.1° |
| O22 | C12 | N20 | C14 | 169.6° | 180.0° |
| O22 | C12 | N20 | C18 | 13.2° | 0.0° |
| C12 | N20 | C18 | C13 | 86.2° | 90.0° |
| C12 | N20 | C14 | C18 | 177.2° | 180.0° |
| C12 | N20 | C14 | H14 | 109.2° | 119.2° |
| C12 | N20 | C14 | H14A | 127.9° | 119.2° |
| C12 | N20 | C18 | H18 | 153.2° | 30.0° |
| C12 | N20 | C18 | H18A | 34.3° | 150.0° |
| O23 | C13 | O24 | C18 | 177.2° | 180.0° |
| O23 | C13 | O24 | C16 | 2.8° | 0.0° |
| O23 | C13 | C18 | N20 | 4.5° | 0.0° |
| O23 | C13 | C18 | H18 | 125.0° | 120.0° |
| O23 | C13 | C18 | H18A | 116.0° | 120.0° |
| C13 | O24 | C16 | H16 | 180.0° | 60.0° |
| C13 | O24 | C16 | H16A | 60.0° | 60.1° |
| C13 | O24 | C16 | H16B | 60.0° | 180.0° |
| O24 | C13 | C18 | N20 | 172.5° | 180.0° |
| O24 | C13 | C18 | H18 | 52.0° | 60.0° |
| O24 | C13 | C18 | H18A | 67.0° | 60.0° |
| C13 | C18 | N20 | C14 | 90.7° | 90.0° |
| C18 | C13 | O24 | C16 | 180.0° | 180.0° |
| C13 | C18 | N20 | H18 | 120.5° | 120.0° |
| C13 | C18 | N20 | H18A | 120.5° | 120.0° |
| C13 | C18 | H18 | H18A | 118.4° | 120.0° |
| N20 | C14 | H14 | H14A | 124.2° | 121.7° |
| C14 | N20 | C18 | H18 | 29.8° | 150.0° |
| C14 | N20 | C18 | H18A | 148.8° | 30.0° |
| H14 | C14 | N20 | C18 | 73.7° | 60.8° |
| H14A | C14 | N20 | C18 | 49.2° | 60.8° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| O24 | C16 | H16 | H16A | 120.0° | 120.1° |
| O24 | C16 | H16 | H16B | 120.0° | 120.0° |
| O24 | C16 | H16A | H16B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| N21 | C17 | H17 | H17A | 120.9° | 120.0° |
| C17 | N21 | HN21 | HN2A | 120.0° | 124.0° |
| H17 | C17 | N21 | HN21 | 60.3° | 64.0° |
| H17 | C17 | N21 | HN2A | 179.7° | 60.1° |
| H17A | C17 | N21 | HN21 | 60.3° | 176.0° |
| H17A | C17 | N21 | HN2A | 59.7° | 60.0° |
| N20 | C18 | H18 | H18A | 118.4° | 120.0° |
