LQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | N4 | sing | 1.22Å | 1.40Å | |
| O16 | N4 | doub | 1.22Å | 1.21Å | |
| N4 | C3 | sing | 1.48Å | 1.36Å | |
| C13 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.37Å | |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| N5 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| N5 | C11 | doub | 1.31Å | 1.27Å | Aromatic |
| C22 | C11 | sing | 1.51Å | 1.50Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | Aromatic |
| C11 | C9 | sing | 1.40Å | 1.47Å | Aromatic |
| C6 | C9 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C21 | sing | 1.51Å | 1.51Å | |
| C10 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | N8 | sing | 1.40Å | 1.38Å | |
| C23 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N8 | sing | 1.47Å | 1.47Å | |
| C12 | C14 | sing | 1.51Å | 1.54Å | |
| N8 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C17 | C20 | sing | 1.53Å | 1.55Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | N4 | O16 | 118.8° | 120.0° |
| O15 | N4 | C3 | 119.6° | 120.0° |
| O16 | N4 | C3 | 121.6° | 120.0° |
| N4 | C3 | C13 | 117.9° | 120.0° |
| N4 | C3 | C2 | 122.7° | 120.0° |
| C3 | C13 | C18 | 120.8° | 120.2° |
| C13 | C3 | C2 | 119.3° | 120.1° |
| C3 | C13 | H3 | 119.6° | 119.9° |
| C13 | C18 | C10 | 121.4° | 120.1° |
| C18 | C13 | H3 | 119.6° | 119.9° |
| C13 | C18 | H6 | 119.3° | 120.0° |
| C3 | C2 | N1 | 119.6° | 120.1° |
| C3 | C2 | C7 | 119.1° | 120.0° |
| C18 | C10 | C7 | 117.5° | 119.9° |
| C18 | C10 | N8 | 119.9° | 120.1° |
| C10 | C18 | H6 | 119.3° | 119.9° |
| N1 | C2 | C7 | 121.2° | 120.0° |
| C2 | N1 | N5 | 122.7° | 126.1° |
| C2 | N1 | C6 | 129.3° | 126.0° |
| C2 | C7 | C10 | 121.7° | 119.8° |
| C2 | C7 | H19 | 119.1° | 120.1° |
| N1 | N5 | C11 | 111.2° | 108.3° |
| N5 | N1 | C6 | 107.9° | 107.9° |
| N5 | C11 | C22 | 125.5° | 125.9° |
| N5 | C11 | C9 | 106.5° | 108.2° |
| C22 | C11 | C9 | 128.0° | 125.9° |
| C11 | C22 | H12 | 109.5° | 109.4° |
| C11 | C22 | H13 | 109.4° | 109.5° |
| C11 | C22 | H14 | 109.5° | 109.4° |
| N1 | C6 | C9 | 109.8° | 107.7° |
| N1 | C6 | C21 | 128.0° | 126.2° |
| C11 | C9 | C6 | 104.6° | 107.9° |
| C11 | C9 | H20 | 127.7° | 126.0° |
| C9 | C6 | C21 | 122.2° | 126.1° |
| C6 | C9 | H20 | 127.7° | 126.0° |
| C6 | C21 | H9 | 109.5° | 109.4° |
| C6 | C21 | H10 | 109.5° | 109.5° |
| C6 | C21 | H11 | 109.5° | 109.4° |
| C7 | C10 | N8 | 122.3° | 120.0° |
| C10 | C7 | H19 | 119.1° | 120.1° |
| C10 | N8 | C12 | 121.1° | 111.0° |
| C10 | N8 | C17 | 122.6° | 111.0° |
| C25 | C23 | C14 | 120.4° | 120.4° |
| C23 | C25 | C26 | 119.8° | 119.9° |
| C25 | C23 | H15 | 119.8° | 119.8° |
| C23 | C25 | H17 | 120.1° | 120.1° |
| C23 | C14 | C12 | 119.5° | 118.5° |
| C23 | C14 | C19 | 119.9° | 119.7° |
| C14 | C23 | H15 | 119.8° | 119.8° |
| C25 | C26 | C24 | 120.3° | 119.9° |
| C26 | C25 | H17 | 120.1° | 120.1° |
| C25 | C26 | H18 | 119.8° | 120.1° |
| N8 | C12 | C14 | 108.1° | 110.5° |
| C12 | N8 | C17 | 115.8° | 110.3° |
| N8 | C12 | H1 | 109.8° | 109.3° |
| N8 | C12 | H2 | 109.8° | 109.3° |
| C12 | C14 | C19 | 120.4° | 121.8° |
| C14 | C12 | H1 | 109.8° | 109.3° |
| C14 | C12 | H2 | 109.8° | 109.3° |
| N8 | C17 | C20 | 112.7° | 108.5° |
| N8 | C17 | H4 | 108.6° | 109.6° |
| N8 | C17 | H5 | 108.7° | 109.8° |
| C14 | C19 | C24 | 119.0° | 119.9° |
| C14 | C19 | C20 | 122.5° | 121.6° |
| C26 | C24 | C19 | 120.5° | 120.3° |
| C26 | C24 | H16 | 119.8° | 119.9° |
| C24 | C26 | H18 | 119.8° | 120.0° |
| C24 | C19 | C20 | 118.5° | 118.5° |
| C19 | C24 | H16 | 119.8° | 119.8° |
| C19 | C20 | C17 | 112.9° | 110.0° |
| C19 | C20 | H7 | 108.6° | 109.4° |
| C19 | C20 | H8 | 108.6° | 109.4° |
| C20 | C17 | H4 | 108.7° | 109.7° |
| C20 | C17 | H5 | 108.7° | 109.6° |
| C17 | C20 | H7 | 108.6° | 109.4° |
| C17 | C20 | H8 | 108.6° | 109.4° |
| H1 | C12 | H2 | 109.4° | 109.1° |
| H4 | C17 | H5 | 109.5° | 109.6° |
| H7 | C20 | H8 | 109.5° | 109.3° |
| H9 | C21 | H10 | 109.4° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H14 | 109.4° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | N4 | O16 | C3 | 179.8° | 180.0° |
| O15 | N4 | C3 | C13 | 101.7° | 6.0° |
| O15 | N4 | C3 | C2 | 75.3° | 174.0° |
| O16 | N4 | C3 | C13 | 78.1° | 173.9° |
| O16 | N4 | C3 | C2 | 104.9° | 6.1° |
| N4 | C3 | C13 | C2 | 177.1° | 180.0° |
| N4 | C3 | C13 | C18 | 179.2° | 180.0° |
| N4 | C3 | C2 | N1 | 3.9° | 0.1° |
| N4 | C3 | C2 | C7 | 179.9° | 179.7° |
| N4 | C3 | C13 | H3 | 0.8° | 0.0° |
| C3 | C13 | C18 | H3 | 180.0° | 180.0° |
| C3 | C13 | C18 | C10 | 1.2° | 0.0° |
| C13 | C3 | C2 | N1 | 179.2° | 180.0° |
| C13 | C3 | C2 | C7 | 3.0° | 0.3° |
| C3 | C13 | C18 | H6 | 178.8° | 180.0° |
| C18 | C13 | C3 | C2 | 2.1° | 0.0° |
| C13 | C18 | C10 | H6 | 180.0° | 180.0° |
| C13 | C18 | C10 | C7 | 3.3° | 0.3° |
| C13 | C18 | C10 | N8 | 177.4° | 179.9° |
| C3 | C2 | N1 | C7 | 176.1° | 179.7° |
| C3 | C2 | N1 | N5 | 61.0° | 58.8° |
| C3 | C2 | N1 | C6 | 114.3° | 121.6° |
| C3 | C2 | C7 | C10 | 0.7° | 0.6° |
| C2 | C3 | C13 | H3 | 177.9° | 180.0° |
| C3 | C2 | C7 | H19 | 179.2° | 179.7° |
| C18 | C10 | C7 | C2 | 2.4° | 0.6° |
| C18 | C10 | C7 | N8 | 173.9° | 179.6° |
| C18 | C10 | N8 | C12 | 13.0° | 124.0° |
| C18 | C10 | N8 | C17 | 175.6° | 1.0° |
| C10 | C18 | C13 | H3 | 178.8° | 180.0° |
| C18 | C10 | C7 | H19 | 177.6° | 179.7° |
| C2 | N1 | N5 | C6 | 176.2° | 179.7° |
| C2 | N1 | N5 | C11 | 177.8° | 179.9° |
| C2 | N1 | C6 | C9 | 176.9° | 179.9° |
| C2 | N1 | C6 | C21 | 4.6° | 0.1° |
| N1 | C2 | C7 | C10 | 176.9° | 179.8° |
| N1 | C2 | C7 | H19 | 3.1° | 0.0° |
| C7 | C2 | N1 | N5 | 115.1° | 120.9° |
| C7 | C2 | N1 | C6 | 69.6° | 58.7° |
| C2 | C7 | C10 | H19 | 180.0° | 179.7° |
| C2 | C7 | C10 | N8 | 176.3° | 179.8° |
| N1 | N5 | C11 | C22 | 179.9° | 179.8° |
| N1 | N5 | C11 | C9 | 1.4° | 0.0° |
| N5 | N1 | C6 | C9 | 1.0° | 0.4° |
| N5 | N1 | C6 | C21 | 179.5° | 179.5° |
| N5 | C11 | C22 | C9 | 178.5° | 179.7° |
| C11 | N5 | N1 | C6 | 1.6° | 0.2° |
| N5 | C11 | C9 | C6 | 0.7° | 0.3° |
| N5 | C11 | C22 | H12 | 0.0° | 89.7° |
| N5 | C11 | C22 | H13 | 120.0° | 30.3° |
| N5 | C11 | C22 | H14 | 120.0° | 150.3° |
| N5 | C11 | C9 | H20 | 179.3° | 179.7° |
| C22 | C11 | C9 | C6 | 179.4° | 180.0° |
| C11 | C22 | H12 | H13 | 120.0° | 120.0° |
| C11 | C22 | H12 | H14 | 120.0° | 119.9° |
| C11 | C22 | H13 | H14 | 120.0° | 120.0° |
| C22 | C11 | C9 | H20 | 0.6° | 0.0° |
| N1 | C6 | C9 | C11 | 0.2° | 0.4° |
| N1 | C6 | C9 | C21 | 178.5° | 179.9° |
| N1 | C6 | C21 | H9 | 89.0° | 89.9° |
| N1 | C6 | C21 | H10 | 151.0° | 150.1° |
| N1 | C6 | C21 | H11 | 31.0° | 30.1° |
| N1 | C6 | C9 | H20 | 179.8° | 179.6° |
| C11 | C9 | C6 | H20 | 180.0° | 180.0° |
| C11 | C9 | C6 | C21 | 178.8° | 179.5° |
| C9 | C11 | C22 | H12 | 178.5° | 90.0° |
| C9 | C11 | C22 | H13 | 58.5° | 150.0° |
| C9 | C11 | C22 | H14 | 61.5° | 30.0° |
| C9 | C6 | C21 | H9 | 89.2° | 90.2° |
| C9 | C6 | C21 | H10 | 30.8° | 29.8° |
| C9 | C6 | C21 | H11 | 150.8° | 149.8° |
| C6 | C21 | H9 | H10 | 120.0° | 120.0° |
| C6 | C21 | H9 | H11 | 120.0° | 119.9° |
| C6 | C21 | H10 | H11 | 120.0° | 120.0° |
| C21 | C6 | C9 | H20 | 1.2° | 0.5° |
| C7 | C10 | N8 | C12 | 160.7° | 56.4° |
| C7 | C10 | N8 | C17 | 10.7° | 179.4° |
| C7 | C10 | C18 | H6 | 176.7° | 179.7° |
| C10 | N8 | C12 | C17 | 172.0° | 123.4° |
| C10 | N8 | C12 | C14 | 113.8° | 176.0° |
| C10 | N8 | C17 | C20 | 112.4° | 165.3° |
| C10 | N8 | C12 | H1 | 6.0° | 63.7° |
| C10 | N8 | C12 | H2 | 126.4° | 55.7° |
| C10 | N8 | C17 | H4 | 127.1° | 74.9° |
| C10 | N8 | C17 | H5 | 8.0° | 45.5° |
| N8 | C10 | C18 | H6 | 2.6° | 0.1° |
| N8 | C10 | C7 | H19 | 3.8° | 0.0° |
| C25 | C23 | C14 | H15 | 180.0° | 180.0° |
| C23 | C25 | C26 | H17 | 180.0° | 179.9° |
| C25 | C23 | C14 | C12 | 179.5° | 179.9° |
| C25 | C23 | C14 | C19 | 3.4° | 0.2° |
| C23 | C25 | C26 | C24 | 0.9° | 0.1° |
| C23 | C25 | C26 | H18 | 179.1° | 179.9° |
| C14 | C23 | C25 | C26 | 2.8° | 0.0° |
| C23 | C14 | C12 | N8 | 148.2° | 162.4° |
| C23 | C14 | C12 | C19 | 176.1° | 180.0° |
| C23 | C14 | C19 | C24 | 2.0° | 0.3° |
| C23 | C14 | C19 | C20 | 175.3° | 179.4° |
| C23 | C14 | C12 | H1 | 28.4° | 42.0° |
| C23 | C14 | C12 | H2 | 92.0° | 77.3° |
| C14 | C23 | C25 | H17 | 177.2° | 179.9° |
| C25 | C26 | C24 | H18 | 180.0° | 180.0° |
| C25 | C26 | C24 | C19 | 0.5° | 0.0° |
| C26 | C25 | C23 | H15 | 177.2° | 179.9° |
| C25 | C26 | C24 | H16 | 179.6° | 180.0° |
| N8 | C12 | C14 | H1 | 119.8° | 120.4° |
| N8 | C12 | C14 | H2 | 119.8° | 120.3° |
| N8 | C12 | C14 | C19 | 27.9° | 17.6° |
| C12 | N8 | C17 | C20 | 59.4° | 71.2° |
| N8 | C12 | H1 | H2 | 120.6° | 119.5° |
| C12 | N8 | C17 | H4 | 61.0° | 48.5° |
| C12 | N8 | C17 | H5 | 179.9° | 168.9° |
| C14 | C12 | N8 | C17 | 58.2° | 52.5° |
| C12 | C14 | C19 | C24 | 178.1° | 179.7° |
| C12 | C14 | C19 | C20 | 0.8° | 0.5° |
| C14 | C12 | H1 | H2 | 120.6° | 119.4° |
| C12 | C14 | C23 | H15 | 0.5° | 0.1° |
| N8 | C17 | C20 | C19 | 26.5° | 50.3° |
| N8 | C17 | C20 | H4 | 120.5° | 119.7° |
| N8 | C17 | C20 | H5 | 120.5° | 119.9° |
| C17 | N8 | C12 | H1 | 178.0° | 172.9° |
| C17 | N8 | C12 | H2 | 61.6° | 67.8° |
| N8 | C17 | H4 | H5 | 118.5° | 120.6° |
| N8 | C17 | C20 | H7 | 94.0° | 69.8° |
| N8 | C17 | C20 | H8 | 147.0° | 170.5° |
| C14 | C19 | C24 | C26 | 0.1° | 0.2° |
| C14 | C19 | C24 | C20 | 177.4° | 179.8° |
| C14 | C19 | C20 | C17 | 0.3° | 16.9° |
| C19 | C14 | C12 | H1 | 147.7° | 138.0° |
| C19 | C14 | C12 | H2 | 91.9° | 102.7° |
| C14 | C19 | C20 | H7 | 120.8° | 103.2° |
| C14 | C19 | C20 | H8 | 120.2° | 137.1° |
| C19 | C14 | C23 | H15 | 176.7° | 179.8° |
| C14 | C19 | C24 | H16 | 179.9° | 179.8° |
| C26 | C24 | C19 | H16 | 180.0° | 180.0° |
| C26 | C24 | C19 | C20 | 177.3° | 179.5° |
| C24 | C26 | C25 | H17 | 179.1° | 180.0° |
| C24 | C19 | C20 | C17 | 177.0° | 163.3° |
| C24 | C19 | C20 | H7 | 56.5° | 76.5° |
| C24 | C19 | C20 | H8 | 62.5° | 43.2° |
| C19 | C24 | C26 | H18 | 179.5° | 180.0° |
| C19 | C20 | C17 | H7 | 120.5° | 120.1° |
| C19 | C20 | C17 | H8 | 120.5° | 120.1° |
| C19 | C20 | C17 | H4 | 94.0° | 69.3° |
| C19 | C20 | C17 | H5 | 147.0° | 170.3° |
| C19 | C20 | H7 | H8 | 118.4° | 119.7° |
| C20 | C19 | C24 | H16 | 2.7° | 0.5° |
| C20 | C17 | H4 | H5 | 118.6° | 120.4° |
| C17 | C20 | H7 | H8 | 118.4° | 119.8° |
| H3 | C13 | C18 | H6 | 1.2° | 0.0° |
| H4 | C17 | C20 | H7 | 145.5° | 170.5° |
| H4 | C17 | C20 | H8 | 26.5° | 50.8° |
| H5 | C17 | C20 | H7 | 26.4° | 50.1° |
| H5 | C17 | C20 | H8 | 92.5° | 69.6° |
| H9 | C21 | H10 | H11 | 120.0° | 120.0° |
| H12 | C22 | H13 | H14 | 120.0° | 120.0° |
| H15 | C23 | C25 | H17 | 2.8° | 0.1° |
| H16 | C24 | C26 | H18 | 0.5° | 0.0° |
| H17 | C25 | C26 | H18 | 0.8° | 0.0° |
