LQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O22 | sing | 1.44Å | 1.46Å | |
| C25 | O21 | sing | 1.44Å | 1.47Å | |
| O22 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| O21 | C13 | sing | 1.36Å | 1.38Å | |
| C18 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C24 | sing | 1.51Å | 1.55Å | |
| C12 | N3 | sing | 1.45Å | 1.47Å | |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C24 | sing | 1.50Å | 1.53Å | |
| C9 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| N16 | C4 | doub | 1.31Å | 1.28Å | |
| C11 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.33Å | |
| N3 | C2 | sing | 1.37Å | 1.34Å | |
| C7 | C2 | sing | 1.48Å | 1.52Å | |
| C4 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C6 | doub | 1.37Å | 1.35Å | |
| C1 | C10 | sing | 1.43Å | 1.44Å | |
| C1 | C5 | doub | 1.41Å | 1.35Å | |
| C6 | C5 | sing | 1.40Å | 1.47Å | |
| C10 | N15 | trip | 1.14Å | 1.15Å | |
| C5 | C8 | sing | 1.48Å | 1.52Å | |
| C26 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O23 | sing | 1.36Å | 1.41Å | |
| C20 | O28 | sing | 1.36Å | 1.41Å | |
| O23 | C29 | sing | 1.43Å | 1.44Å | |
| C29 | C32 | sing | 1.53Å | 1.55Å | |
| C29 | C31 | sing | 1.53Å | 1.55Å | |
| O28 | C30 | sing | 1.43Å | 1.44Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C25 | O21 | 112.2° | 103.8° |
| C25 | O22 | C14 | 100.1° | 105.5° |
| O22 | C25 | H8 | 108.8° | 110.6° |
| O22 | C25 | H9 | 108.8° | 110.5° |
| C25 | O21 | C13 | 99.8° | 105.4° |
| O21 | C25 | H8 | 108.8° | 110.6° |
| O21 | C25 | H9 | 108.8° | 110.5° |
| O22 | C14 | C18 | 126.1° | 131.3° |
| O22 | C14 | C13 | 112.4° | 108.5° |
| C18 | C14 | C13 | 121.5° | 120.2° |
| C14 | C18 | C9 | 117.4° | 120.4° |
| C14 | C18 | H4 | 121.3° | 119.8° |
| C14 | C13 | O21 | 112.8° | 108.7° |
| C14 | C13 | C11 | 121.8° | 119.8° |
| O21 | C13 | C11 | 125.3° | 131.5° |
| C18 | C9 | C24 | 119.4° | 119.3° |
| C18 | C9 | C7 | 121.7° | 119.4° |
| C9 | C18 | H4 | 121.3° | 119.8° |
| C24 | C12 | N3 | 114.7° | 113.2° |
| C12 | C24 | C9 | 110.4° | 113.3° |
| C24 | C12 | H2 | 108.2° | 108.8° |
| C24 | C12 | H3 | 108.2° | 108.8° |
| C12 | C24 | H6 | 109.3° | 108.8° |
| C12 | C24 | H7 | 109.2° | 108.8° |
| C12 | N3 | C4 | 117.7° | 120.2° |
| C12 | N3 | C2 | 120.5° | 121.4° |
| N3 | C12 | H2 | 108.2° | 109.1° |
| N3 | C12 | H3 | 108.1° | 108.3° |
| C13 | C11 | C7 | 118.6° | 119.9° |
| C13 | C11 | H1 | 120.7° | 120.1° |
| C24 | C9 | C7 | 118.6° | 121.3° |
| C9 | C24 | H6 | 109.2° | 109.1° |
| C9 | C24 | H7 | 109.2° | 108.1° |
| C9 | C7 | C11 | 118.8° | 120.3° |
| C9 | C7 | C2 | 118.0° | 119.5° |
| N16 | C4 | N3 | 124.8° | 121.5° |
| N16 | C4 | C1 | 115.2° | 121.4° |
| C4 | N16 | H17 | 112.0° | 120.1° |
| C11 | C7 | C2 | 122.8° | 120.1° |
| C7 | C11 | H1 | 120.7° | 120.1° |
| C4 | N3 | C2 | 121.7° | 118.4° |
| N3 | C4 | C1 | 119.9° | 117.1° |
| N3 | C2 | C7 | 121.2° | 118.8° |
| N3 | C2 | C6 | 120.7° | 121.1° |
| C7 | C2 | C6 | 118.1° | 120.2° |
| C4 | C1 | C10 | 118.7° | 121.4° |
| C4 | C1 | C5 | 118.9° | 117.3° |
| C2 | C6 | C5 | 121.3° | 120.7° |
| C2 | C6 | H16 | 119.3° | 119.6° |
| C10 | C1 | C5 | 122.4° | 121.3° |
| C1 | C10 | N15 | 178.7° | 179.9° |
| C1 | C5 | C6 | 117.1° | 119.0° |
| C1 | C5 | C8 | 123.1° | 120.5° |
| C6 | C5 | C8 | 119.4° | 120.5° |
| C5 | C6 | H16 | 119.4° | 119.6° |
| C5 | C8 | C26 | 124.4° | 120.1° |
| C5 | C8 | C19 | 115.9° | 120.1° |
| C8 | C26 | C27 | 118.6° | 120.0° |
| C26 | C8 | C19 | 119.6° | 119.9° |
| C8 | C26 | H10 | 120.7° | 119.9° |
| C26 | C27 | C17 | 120.8° | 120.2° |
| C27 | C26 | H10 | 120.7° | 120.1° |
| C26 | C27 | H11 | 119.6° | 119.9° |
| C8 | C19 | C20 | 122.4° | 119.8° |
| C8 | C19 | H5 | 118.8° | 120.1° |
| C27 | C17 | C20 | 120.0° | 120.1° |
| C27 | C17 | O23 | 125.8° | 120.0° |
| C17 | C27 | H11 | 119.6° | 119.9° |
| C19 | C20 | C17 | 118.3° | 120.0° |
| C19 | C20 | O28 | 122.6° | 120.0° |
| C20 | C19 | H5 | 118.8° | 120.1° |
| C20 | C17 | O23 | 114.1° | 119.9° |
| C17 | C20 | O28 | 119.1° | 120.0° |
| C17 | O23 | C29 | 128.3° | 117.0° |
| C20 | O28 | C30 | 124.7° | 117.0° |
| O23 | C29 | C32 | 104.4° | 109.4° |
| O23 | C29 | C31 | 109.7° | 109.4° |
| O23 | C29 | H12 | 112.5° | 109.5° |
| C32 | C29 | C31 | 108.3° | 109.5° |
| C32 | C29 | H12 | 110.8° | 109.5° |
| C29 | C32 | H22 | 109.5° | 109.5° |
| C29 | C32 | H23 | 109.4° | 109.4° |
| C29 | C32 | H24 | 109.4° | 109.5° |
| C31 | C29 | H12 | 110.9° | 109.5° |
| C29 | C31 | H19 | 109.5° | 109.4° |
| C29 | C31 | H20 | 109.5° | 109.5° |
| C29 | C31 | H21 | 109.4° | 109.5° |
| O28 | C30 | H13 | 109.5° | 109.5° |
| O28 | C30 | H14 | 109.5° | 109.5° |
| O28 | C30 | H15 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 108.6° |
| H6 | C24 | H7 | 109.4° | 108.7° |
| H8 | C25 | H9 | 109.5° | 110.6° |
| H13 | C30 | H14 | 109.4° | 109.5° |
| H13 | C30 | H15 | 109.5° | 109.4° |
| H14 | C30 | H15 | 109.4° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.4° |
| H19 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.5° | 109.5° |
| H22 | C32 | H24 | 109.5° | 109.5° |
| H23 | C32 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C25 | O21 | H8 | 120.4° | 118.6° |
| O22 | C25 | O21 | H9 | 120.4° | 118.6° |
| C25 | O22 | C14 | C18 | 172.9° | 162.8° |
| C25 | O22 | C14 | C13 | 10.2° | 17.1° |
| O22 | C25 | O21 | C13 | 15.8° | 27.2° |
| O22 | C25 | H8 | H9 | 118.7° | 122.8° |
| O21 | C25 | O22 | C14 | 16.3° | 27.1° |
| C25 | O21 | C13 | C14 | 9.0° | 17.5° |
| C25 | O21 | C13 | C11 | 172.3° | 162.5° |
| O21 | C25 | H8 | H9 | 118.7° | 122.8° |
| O22 | C14 | C18 | C13 | 176.6° | 180.0° |
| O22 | C14 | C13 | O21 | 0.8° | 0.2° |
| O22 | C14 | C18 | C9 | 179.2° | 180.0° |
| O22 | C14 | C13 | C11 | 178.0° | 179.8° |
| O22 | C14 | C18 | H4 | 0.8° | 0.1° |
| C14 | O22 | C25 | H8 | 104.2° | 145.8° |
| C14 | O22 | C25 | H9 | 136.7° | 91.4° |
| C18 | C14 | C13 | O21 | 177.8° | 179.8° |
| C14 | C18 | C9 | H4 | 180.0° | 180.0° |
| C18 | C14 | C13 | C11 | 1.0° | 0.2° |
| C14 | C18 | C9 | C24 | 178.6° | 179.3° |
| C14 | C18 | C9 | C7 | 4.8° | 0.4° |
| C14 | C13 | O21 | C11 | 178.7° | 180.0° |
| C13 | C14 | C18 | C9 | 2.6° | 0.0° |
| C14 | C13 | C11 | C7 | 1.5° | 0.0° |
| C14 | C13 | C11 | H1 | 178.5° | 179.9° |
| C13 | C14 | C18 | H4 | 177.4° | 180.0° |
| O21 | C13 | C11 | C7 | 177.2° | 180.0° |
| O21 | C13 | C11 | H1 | 2.8° | 0.0° |
| C13 | O21 | C25 | H8 | 104.6° | 145.9° |
| C13 | O21 | C25 | H9 | 136.2° | 91.3° |
| C18 | C9 | C24 | C12 | 148.8° | 158.5° |
| C18 | C9 | C24 | C7 | 174.0° | 179.6° |
| C18 | C9 | C7 | C11 | 5.4° | 0.6° |
| C18 | C9 | C7 | C2 | 178.2° | 179.1° |
| C18 | C9 | C24 | H6 | 28.7° | 37.2° |
| C18 | C9 | C24 | H7 | 91.0° | 80.8° |
| C24 | C12 | N3 | H2 | 120.8° | 121.2° |
| C24 | C12 | N3 | H3 | 120.8° | 120.7° |
| C12 | C24 | C9 | H6 | 120.2° | 121.3° |
| C12 | C24 | C9 | H7 | 120.2° | 120.6° |
| C12 | C24 | C9 | C7 | 37.2° | 21.8° |
| C24 | C12 | N3 | C4 | 154.3° | 139.8° |
| C24 | C12 | N3 | C2 | 25.2° | 39.1° |
| C24 | C12 | H2 | H3 | 117.7° | 118.3° |
| C12 | C24 | H6 | H7 | 119.6° | 118.3° |
| N3 | C12 | C24 | C9 | 45.6° | 38.8° |
| C12 | N3 | C4 | N16 | 5.5° | 29.3° |
| C12 | N3 | C4 | C2 | 179.5° | 179.0° |
| C12 | N3 | C2 | C7 | 6.7° | 18.4° |
| C12 | N3 | C4 | C1 | 172.7° | 150.8° |
| C12 | N3 | C2 | C6 | 176.3° | 162.7° |
| N3 | C12 | H2 | H3 | 117.6° | 117.8° |
| N3 | C12 | C24 | H6 | 165.8° | 160.3° |
| N3 | C12 | C24 | H7 | 74.5° | 81.4° |
| C13 | C11 | C7 | C9 | 3.6° | 0.4° |
| C13 | C11 | C7 | H1 | 180.0° | 179.9° |
| C13 | C11 | C7 | C2 | 176.0° | 179.3° |
| C24 | C9 | C7 | C11 | 179.3° | 179.1° |
| C24 | C9 | C7 | C2 | 8.0° | 1.2° |
| C9 | C24 | C12 | H2 | 166.4° | 160.3° |
| C9 | C24 | C12 | H3 | 75.1° | 81.6° |
| C24 | C9 | C18 | H4 | 1.4° | 0.7° |
| C9 | C24 | H6 | H7 | 119.5° | 117.6° |
| C9 | C7 | C11 | C2 | 172.4° | 179.7° |
| C9 | C7 | C2 | N3 | 16.2° | 1.7° |
| C9 | C7 | C2 | C6 | 166.7° | 177.2° |
| C9 | C7 | C11 | H1 | 176.4° | 179.7° |
| C7 | C9 | C18 | H4 | 175.2° | 179.7° |
| C7 | C9 | C24 | H6 | 157.4° | 143.2° |
| C7 | C9 | C24 | H7 | 83.0° | 98.8° |
| N16 | C4 | N3 | C1 | 178.2° | 180.0° |
| N16 | C4 | N3 | C2 | 175.0° | 149.7° |
| N16 | C4 | C1 | C10 | 2.0° | 23.9° |
| N16 | C4 | C1 | C5 | 175.4° | 155.9° |
| C11 | C7 | C2 | N3 | 156.2° | 178.1° |
| C11 | C7 | C2 | C6 | 20.8° | 3.1° |
| C4 | N3 | C2 | C7 | 173.8° | 160.5° |
| C4 | N3 | C2 | C6 | 3.2° | 18.3° |
| N3 | C4 | C1 | C10 | 176.4° | 156.2° |
| N3 | C4 | C1 | C5 | 6.2° | 24.1° |
| C4 | N3 | C12 | H2 | 33.6° | 18.6° |
| C4 | N3 | C12 | H3 | 84.9° | 99.5° |
| N3 | C4 | N16 | H17 | 178.3° | 180.0° |
| N3 | C2 | C7 | C6 | 177.1° | 178.8° |
| C2 | N3 | C4 | C1 | 6.8° | 30.3° |
| N3 | C2 | C6 | C5 | 1.1° | 0.6° |
| C2 | N3 | C12 | H2 | 145.9° | 160.4° |
| C2 | N3 | C12 | H3 | 95.6° | 81.6° |
| N3 | C2 | C6 | H16 | 178.9° | 179.7° |
| C7 | C2 | C6 | C5 | 178.2° | 179.4° |
| C2 | C7 | C11 | H1 | 4.0° | 0.6° |
| C7 | C2 | C6 | H16 | 1.8° | 0.9° |
| C4 | C1 | C10 | C5 | 177.3° | 179.7° |
| C4 | C1 | C5 | C6 | 2.0° | 5.9° |
| C4 | C1 | C10 | N15 | 63.9° | 38.6° |
| C4 | C1 | C5 | C8 | 175.0° | 174.0° |
| C1 | C4 | N16 | H17 | 0.0° | 0.0° |
| C2 | C6 | C5 | C1 | 1.5° | 6.4° |
| C2 | C6 | C5 | H16 | 180.0° | 179.7° |
| C2 | C6 | C5 | C8 | 171.7° | 173.6° |
| C10 | C1 | C5 | C6 | 179.3° | 174.3° |
| C10 | C1 | C5 | C8 | 7.8° | 5.7° |
| C1 | C5 | C6 | C8 | 173.2° | 180.0° |
| C5 | C1 | C10 | N15 | 113.4° | 141.7° |
| C1 | C5 | C8 | C26 | 131.9° | 115.0° |
| C1 | C5 | C8 | C19 | 52.8° | 65.9° |
| C1 | C5 | C6 | H16 | 178.5° | 173.9° |
| C6 | C5 | C8 | C26 | 55.4° | 65.0° |
| C6 | C5 | C8 | C19 | 120.0° | 114.1° |
| C5 | C8 | C26 | C19 | 175.2° | 179.1° |
| C5 | C8 | C26 | C27 | 177.8° | 180.0° |
| C5 | C8 | C19 | C20 | 178.3° | 179.7° |
| C5 | C8 | C19 | H5 | 1.7° | 0.4° |
| C5 | C8 | C26 | H10 | 2.3° | 0.9° |
| C8 | C5 | C6 | H16 | 8.3° | 6.0° |
| C8 | C26 | C27 | H10 | 180.0° | 179.2° |
| C8 | C26 | C27 | C17 | 0.1° | 0.6° |
| C26 | C8 | C19 | C20 | 6.1° | 0.6° |
| C26 | C8 | C19 | H5 | 173.9° | 179.5° |
| C8 | C26 | C27 | H11 | 179.9° | 179.5° |
| C27 | C26 | C8 | C19 | 2.6° | 0.9° |
| C26 | C27 | C17 | H11 | 180.0° | 179.9° |
| C26 | C27 | C17 | C20 | 0.7° | 0.0° |
| C26 | C27 | C17 | O23 | 177.9° | 179.7° |
| C8 | C19 | C20 | H5 | 180.0° | 179.9° |
| C8 | C19 | C20 | C17 | 6.8° | 0.1° |
| C8 | C19 | C20 | O28 | 175.9° | 180.0° |
| C19 | C8 | C26 | H10 | 177.5° | 180.0° |
| C27 | C17 | C20 | C19 | 4.0° | 0.2° |
| C27 | C17 | C20 | O23 | 177.5° | 179.8° |
| C27 | C17 | C20 | O28 | 178.7° | 179.7° |
| C27 | C17 | O23 | C29 | 26.4° | 5.5° |
| C17 | C27 | C26 | H10 | 179.9° | 179.8° |
| C19 | C20 | C17 | O28 | 177.4° | 180.0° |
| C19 | C20 | C17 | O23 | 178.5° | 180.0° |
| C19 | C20 | O28 | C30 | 16.2° | 0.0° |
| C20 | C17 | O23 | C29 | 156.3° | 174.3° |
| C17 | C20 | O28 | C30 | 166.6° | 180.0° |
| C17 | C20 | C19 | H5 | 173.2° | 180.0° |
| C20 | C17 | C27 | H11 | 179.3° | 180.0° |
| O23 | C17 | C20 | O28 | 1.1° | 0.0° |
| C17 | O23 | C29 | C32 | 160.1° | 85.0° |
| C17 | O23 | C29 | C31 | 84.1° | 155.0° |
| O23 | C17 | C27 | H11 | 2.1° | 0.2° |
| C17 | O23 | C29 | H12 | 39.9° | 35.0° |
| O28 | C20 | C19 | H5 | 4.1° | 0.0° |
| C20 | O28 | C30 | H13 | 180.0° | 179.9° |
| C20 | O28 | C30 | H14 | 60.0° | 60.0° |
| C20 | O28 | C30 | H15 | 60.0° | 60.0° |
| O23 | C29 | C32 | C31 | 116.8° | 119.9° |
| O23 | C29 | C32 | H12 | 121.4° | 120.0° |
| O23 | C29 | C31 | H12 | 124.9° | 120.0° |
| O23 | C29 | C31 | H19 | 180.0° | 180.0° |
| O23 | C29 | C31 | H20 | 60.0° | 60.1° |
| O23 | C29 | C31 | H21 | 60.0° | 60.0° |
| O23 | C29 | C32 | H22 | 180.0° | 60.0° |
| O23 | C29 | C32 | H23 | 60.0° | 180.0° |
| O23 | C29 | C32 | H24 | 60.0° | 60.0° |
| C32 | C29 | C31 | H12 | 121.8° | 120.1° |
| C32 | C29 | C31 | H19 | 66.6° | 60.1° |
| C32 | C29 | C31 | H20 | 173.4° | 180.0° |
| C32 | C29 | C31 | H21 | 53.4° | 59.9° |
| C29 | C32 | H22 | H23 | 120.0° | 119.9° |
| C29 | C32 | H22 | H24 | 120.0° | 120.0° |
| C29 | C32 | H23 | H24 | 119.9° | 120.0° |
| C29 | C31 | H19 | H20 | 120.0° | 120.0° |
| C29 | C31 | H19 | H21 | 120.0° | 120.0° |
| C29 | C31 | H20 | H21 | 120.0° | 120.1° |
| C31 | C29 | C32 | H22 | 63.2° | 180.0° |
| C31 | C29 | C32 | H23 | 56.8° | 60.1° |
| C31 | C29 | C32 | H24 | 176.8° | 59.9° |
| O28 | C30 | H13 | H14 | 120.0° | 120.1° |
| O28 | C30 | H13 | H15 | 120.0° | 119.9° |
| O28 | C30 | H14 | H15 | 120.0° | 120.0° |
| H2 | C12 | C24 | H6 | 73.5° | 78.2° |
| H2 | C12 | C24 | H7 | 46.2° | 40.0° |
| H3 | C12 | C24 | H6 | 45.0° | 39.9° |
| H3 | C12 | C24 | H7 | 164.7° | 158.2° |
| H10 | C26 | C27 | H11 | 0.1° | 0.3° |
| H12 | C29 | C31 | H19 | 55.1° | 60.0° |
| H12 | C29 | C31 | H20 | 64.8° | 59.9° |
| H12 | C29 | C31 | H21 | 175.2° | 180.0° |
| H12 | C29 | C32 | H22 | 58.6° | 60.0° |
| H12 | C29 | C32 | H23 | 178.7° | 60.0° |
| H12 | C29 | C32 | H24 | 61.4° | NaN° |
| H13 | C30 | H14 | H15 | 119.9° | 119.9° |
| H19 | C31 | H20 | H21 | 120.0° | 120.0° |
| H22 | C32 | H23 | H24 | 120.0° | 120.0° |
