LE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.38Å | 1.35Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C12 | C6 | sing | 1.54Å | 1.53Å | |
| C12 | C11 | sing | 1.50Å | 1.52Å | |
| C6 | C7 | sing | 1.46Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C10 | C9 | sing | 1.54Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| 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 | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.0° | 109.5° |
| O1 | C1 | H9 | 108.8° | 109.4° |
| O1 | C1 | H10 | 108.8° | 109.5° |
| C1 | O1 | H19 | 109.5° | 114.0° |
| C1 | C2 | C3 | 123.5° | 120.4° |
| C1 | C2 | N3 | 115.2° | 120.4° |
| C2 | C1 | H9 | 108.8° | 109.5° |
| C2 | C1 | H10 | 108.9° | 109.5° |
| C2 | C3 | C4 | 117.7° | 118.6° |
| C3 | C2 | N3 | 121.3° | 119.2° |
| C2 | C3 | H15 | 121.2° | 120.7° |
| C3 | C4 | N1 | 122.6° | 119.2° |
| C3 | C4 | H1 | 118.7° | 120.4° |
| C4 | C3 | H15 | 121.1° | 120.7° |
| C2 | N3 | C5 | 117.9° | 120.8° |
| C4 | N1 | C5 | 116.3° | 120.8° |
| N1 | C4 | H1 | 118.7° | 120.4° |
| N3 | C5 | N1 | 124.2° | 121.5° |
| N3 | C5 | N2 | 117.5° | 119.2° |
| N1 | C5 | N2 | 118.3° | 119.3° |
| C5 | N2 | C6 | 124.2° | 119.9° |
| C5 | N2 | H18 | 105.7° | 120.1° |
| N2 | C6 | C12 | 110.1° | 108.9° |
| N2 | C6 | C7 | 111.2° | 108.9° |
| N2 | C6 | H2 | 107.6° | 108.9° |
| C6 | N2 | H18 | 105.7° | 120.0° |
| C6 | C12 | C11 | 115.2° | 108.6° |
| C12 | C6 | C7 | 113.7° | 112.3° |
| C12 | C6 | H2 | 106.9° | 108.9° |
| C6 | C12 | H13 | 108.0° | 109.7° |
| C6 | C12 | H14 | 108.0° | 109.6° |
| C12 | C11 | C10 | 115.9° | 112.5° |
| C12 | C11 | H11 | 107.8° | 108.9° |
| C12 | C11 | H12 | 107.8° | 108.8° |
| C11 | C12 | H13 | 108.0° | 109.6° |
| C11 | C12 | H14 | 108.0° | 109.6° |
| C6 | C7 | C8 | 117.6° | 112.4° |
| C7 | C6 | H2 | 106.9° | 108.9° |
| C6 | C7 | H3 | 107.4° | 108.8° |
| C6 | C7 | H4 | 107.4° | 108.9° |
| C11 | C10 | C9 | 116.3° | 112.8° |
| C11 | C10 | H7 | 107.7° | 108.8° |
| C11 | C10 | H8 | 107.7° | 108.8° |
| C10 | C11 | H11 | 107.8° | 108.9° |
| C10 | C11 | H12 | 107.8° | 108.8° |
| C7 | C8 | C9 | 117.0° | 108.5° |
| C8 | C7 | H3 | 107.4° | 108.9° |
| C8 | C7 | H4 | 107.4° | 108.9° |
| C7 | C8 | H5 | 107.6° | 109.6° |
| C7 | C8 | H6 | 107.5° | 109.6° |
| C10 | C9 | C8 | 116.5° | 112.5° |
| C9 | C10 | H7 | 107.8° | 108.8° |
| C9 | C10 | H8 | 107.8° | 108.8° |
| C10 | C9 | H16 | 107.7° | 108.9° |
| C10 | C9 | H17 | 107.7° | 108.9° |
| C9 | C8 | H5 | 107.6° | 109.7° |
| C9 | C8 | H6 | 107.6° | 109.6° |
| C8 | C9 | H16 | 107.7° | 108.9° |
| C8 | C9 | H17 | 107.7° | 108.9° |
| H3 | C7 | H4 | 109.4° | 108.8° |
| H5 | C8 | H6 | 109.5° | 109.8° |
| H7 | C10 | H8 | 109.5° | 108.8° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 108.8° |
| H13 | C12 | H14 | 109.5° | 109.7° |
| H16 | C9 | H17 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H9 | 120.4° | 120.0° |
| O1 | C1 | C2 | H10 | 120.4° | 120.0° |
| O1 | C1 | C2 | C3 | 137.7° | 0.0° |
| O1 | C1 | C2 | N3 | 41.0° | 179.9° |
| O1 | C1 | H9 | H10 | 118.8° | 119.9° |
| C1 | C2 | C3 | N3 | 178.7° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N3 | C5 | 179.9° | 180.0° |
| C2 | C1 | H9 | H10 | 118.9° | 120.1° |
| C1 | C2 | C3 | H15 | 0.1° | 0.1° |
| C2 | C1 | O1 | H19 | 180.0° | 180.0° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.7° | 0.0° |
| C3 | C2 | N3 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | H1 | 179.3° | 180.0° |
| C3 | C2 | C1 | H9 | 101.9° | 120.0° |
| C3 | C2 | C1 | H10 | 17.3° | 120.0° |
| C4 | C3 | C2 | N3 | 1.2° | 0.0° |
| C3 | C4 | N1 | H1 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 0.3° | 0.1° |
| C2 | N3 | C5 | N1 | 0.9° | 0.0° |
| C2 | N3 | C5 | N2 | 179.7° | 180.0° |
| N3 | C2 | C1 | H9 | 79.4° | 60.0° |
| N3 | C2 | C1 | H10 | 161.4° | 60.0° |
| N3 | C2 | C3 | H15 | 178.8° | 180.0° |
| C4 | N1 | C5 | N3 | 0.4° | 0.0° |
| C4 | N1 | C5 | N2 | 179.8° | 179.9° |
| N1 | C4 | C3 | H15 | 179.3° | 179.9° |
| N3 | C5 | N1 | N2 | 179.4° | 180.0° |
| N3 | C5 | N2 | C6 | 2.9° | 179.9° |
| N3 | C5 | N2 | H18 | 124.9° | 0.1° |
| N1 | C5 | N2 | C6 | 177.7° | 0.0° |
| C5 | N1 | C4 | H1 | 179.7° | 180.0° |
| N1 | C5 | N2 | H18 | 55.6° | 180.0° |
| C5 | N2 | C6 | H18 | 122.0° | 180.0° |
| C5 | N2 | C6 | C12 | 97.7° | 82.2° |
| C5 | N2 | C6 | C7 | 135.3° | 155.0° |
| C5 | N2 | C6 | H2 | 18.5° | 36.4° |
| N2 | C6 | C12 | C7 | 125.5° | 120.7° |
| N2 | C6 | C12 | H2 | 116.6° | 118.6° |
| N2 | C6 | C12 | C11 | 73.4° | 159.3° |
| N2 | C6 | C7 | H2 | 117.3° | 118.6° |
| N2 | C6 | C7 | C8 | 59.8° | 177.4° |
| N2 | C6 | C7 | H3 | 179.0° | 56.6° |
| N2 | C6 | C7 | H4 | 61.3° | 61.8° |
| N2 | C6 | C12 | H13 | 47.4° | 80.9° |
| N2 | C6 | C12 | H14 | 165.7° | 39.6° |
| C6 | C12 | C11 | H13 | 120.8° | 119.8° |
| C6 | C12 | C11 | H14 | 120.8° | 119.7° |
| C12 | C6 | C7 | H2 | 117.8° | 120.7° |
| C6 | C12 | C11 | C10 | 76.4° | 94.2° |
| C12 | C6 | C7 | C8 | 65.1° | 62.0° |
| C12 | C6 | C7 | H3 | 56.1° | 177.3° |
| C12 | C6 | C7 | H4 | 173.8° | 58.9° |
| C6 | C12 | C11 | H11 | 44.6° | 26.6° |
| C6 | C12 | C11 | H12 | 162.7° | 145.1° |
| C6 | C12 | H13 | H14 | 117.4° | 120.5° |
| C12 | C6 | N2 | H18 | 140.2° | 97.8° |
| C11 | C12 | C6 | C7 | 52.1° | 80.0° |
| C12 | C11 | C10 | H11 | 120.9° | 120.8° |
| C12 | C11 | C10 | H12 | 120.9° | 120.7° |
| C12 | C11 | C10 | C9 | 83.5° | 41.7° |
| C11 | C12 | C6 | H2 | 169.9° | 40.7° |
| C12 | C11 | C10 | H7 | 155.5° | 79.1° |
| C12 | C11 | C10 | H8 | 37.4° | 162.5° |
| C12 | C11 | H11 | H12 | 117.0° | 118.5° |
| C11 | C12 | H13 | H14 | 117.4° | 120.4° |
| C6 | C7 | C8 | H3 | 121.2° | 120.7° |
| C6 | C7 | C8 | H4 | 121.2° | 120.8° |
| C6 | C7 | C8 | C9 | 85.0° | 80.1° |
| C6 | C7 | H3 | H4 | 116.3° | 118.5° |
| C6 | C7 | C8 | H5 | 153.9° | 39.7° |
| C6 | C7 | C8 | H6 | 36.1° | 160.3° |
| C7 | C6 | C12 | H13 | 172.9° | 39.8° |
| C7 | C6 | C12 | H14 | 68.8° | 160.3° |
| C7 | C6 | N2 | H18 | 13.3° | 25.0° |
| C11 | C10 | C9 | H7 | 121.0° | 120.8° |
| C11 | C10 | C9 | H8 | 121.0° | 120.8° |
| C11 | C10 | C9 | C8 | 27.7° | 41.7° |
| C11 | C10 | H7 | H8 | 116.9° | 118.4° |
| C10 | C11 | H11 | H12 | 117.1° | 118.5° |
| C10 | C11 | C12 | H13 | 162.8° | 25.6° |
| C10 | C11 | C12 | H14 | 44.5° | 146.1° |
| C11 | C10 | C9 | H16 | 93.3° | 162.5° |
| C11 | C10 | C9 | H17 | 148.7° | 79.0° |
| C7 | C8 | C9 | C10 | 45.0° | 94.2° |
| C7 | C8 | C9 | H5 | 121.1° | 119.7° |
| C7 | C8 | C9 | H6 | 121.1° | 119.7° |
| C8 | C7 | C6 | H2 | 177.1° | 58.8° |
| C8 | C7 | H3 | H4 | 116.3° | 118.6° |
| C7 | C8 | H5 | H6 | 116.6° | 120.5° |
| C7 | C8 | C9 | H16 | 166.0° | 145.0° |
| C7 | C8 | C9 | H17 | 76.0° | 26.6° |
| C10 | C9 | C8 | H16 | 121.0° | 120.8° |
| C10 | C9 | C8 | H17 | 121.0° | 120.8° |
| C10 | C9 | C8 | H5 | 166.1° | 25.5° |
| C10 | C9 | C8 | H6 | 76.1° | 146.1° |
| C9 | C10 | H7 | H8 | 116.9° | 118.4° |
| C9 | C10 | C11 | H11 | 37.4° | 79.1° |
| C9 | C10 | C11 | H12 | 155.5° | 162.4° |
| C10 | C9 | H16 | H17 | 116.8° | 118.6° |
| C9 | C8 | C7 | H3 | 36.2° | 159.2° |
| C9 | C8 | C7 | H4 | 153.9° | 40.7° |
| C9 | C8 | H5 | H6 | 116.6° | 120.5° |
| C8 | C9 | C10 | H7 | 148.7° | 162.6° |
| C8 | C9 | C10 | H8 | 93.3° | 79.0° |
| C8 | C9 | H16 | H17 | 116.8° | 118.5° |
| H1 | C4 | C3 | H15 | 0.7° | 0.0° |
| H2 | C6 | C7 | H3 | 61.7° | 62.0° |
| H2 | C6 | C7 | H4 | 55.9° | 179.6° |
| H2 | C6 | C12 | H13 | 69.2° | 160.5° |
| H2 | C6 | C12 | H14 | 49.1° | 79.0° |
| H2 | C6 | N2 | H18 | 103.6° | 143.6° |
| H3 | C7 | C8 | H5 | 84.9° | 81.0° |
| H3 | C7 | C8 | H6 | 157.3° | 39.5° |
| H4 | C7 | C8 | H5 | 32.8° | 160.5° |
| H4 | C7 | C8 | H6 | 85.1° | 78.9° |
| H5 | C8 | C9 | H16 | 72.9° | 95.2° |
| H5 | C8 | C9 | H17 | 45.0° | 146.3° |
| H6 | C8 | C9 | H16 | 45.0° | 25.4° |
| H6 | C8 | C9 | H17 | 162.9° | 93.1° |
| H7 | C10 | C11 | H11 | 83.6° | 160.1° |
| H7 | C10 | C11 | H12 | 34.6° | 41.6° |
| H7 | C10 | C9 | H16 | 27.6° | 76.7° |
| H7 | C10 | C9 | H17 | 90.3° | 41.8° |
| H8 | C10 | C11 | H11 | 158.4° | 41.7° |
| H8 | C10 | C11 | H12 | 83.5° | 76.8° |
| H8 | C10 | C9 | H16 | 145.7° | 41.7° |
| H8 | C10 | C9 | H17 | 27.8° | 160.2° |
| H9 | C1 | O1 | H19 | 59.6° | 60.0° |
| H10 | C1 | O1 | H19 | 59.6° | 59.9° |
| H11 | C11 | C12 | H13 | 76.3° | 146.4° |
| H11 | C11 | C12 | H14 | 165.4° | 93.1° |
| H12 | C11 | C12 | H13 | 41.9° | 95.1° |
| H12 | C11 | C12 | H14 | 76.5° | 25.4° |
