LQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| O2 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| O2 | C15 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.36Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N1 | 111.7° | 108.8° |
| C5 | C6 | C2 | 113.1° | 109.3° |
| C6 | C5 | H3 | 108.9° | 109.6° |
| C6 | C5 | H4 | 108.9° | 109.6° |
| C5 | C6 | H5 | 108.6° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | N1 | C7 | 120.9° | 120.6° |
| C5 | N1 | C4 | 115.9° | 118.7° |
| N1 | C5 | H3 | 108.9° | 109.6° |
| N1 | C5 | H4 | 108.9° | 109.6° |
| C6 | C2 | C1 | 110.7° | 109.5° |
| C6 | C2 | C3 | 111.1° | 109.5° |
| C2 | C6 | H5 | 108.5° | 109.4° |
| C2 | C6 | H6 | 108.5° | 109.5° |
| C6 | C2 | H11 | 107.6° | 109.5° |
| O1 | C7 | N1 | 120.2° | 120.0° |
| O1 | C7 | C8 | 118.6° | 120.0° |
| C1 | C2 | C3 | 112.0° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C1 | C2 | H11 | 107.6° | 109.5° |
| C2 | C3 | C4 | 113.0° | 109.3° |
| C3 | C2 | H11 | 107.5° | 109.4° |
| C2 | C3 | H12 | 108.5° | 109.5° |
| C2 | C3 | H13 | 108.6° | 109.5° |
| N1 | C7 | C8 | 121.1° | 120.0° |
| C7 | N1 | C4 | 123.1° | 120.7° |
| C7 | C8 | O2 | 116.4° | 125.1° |
| C7 | C8 | C9 | 132.3° | 125.1° |
| N1 | C4 | C3 | 111.3° | 108.8° |
| N1 | C4 | H1 | 109.0° | 109.5° |
| N1 | C4 | H2 | 109.0° | 109.6° |
| C8 | O2 | C15 | 106.1° | 110.9° |
| O2 | C8 | C9 | 110.7° | 109.8° |
| O2 | C15 | C14 | 125.3° | 133.3° |
| O2 | C15 | C10 | 110.4° | 107.6° |
| C3 | C4 | H1 | 109.0° | 109.6° |
| C3 | C4 | H2 | 109.0° | 109.7° |
| C4 | C3 | H12 | 108.6° | 109.5° |
| C4 | C3 | H13 | 108.6° | 109.5° |
| C8 | C9 | C10 | 107.0° | 106.0° |
| C8 | C9 | H14 | 126.5° | 126.9° |
| C14 | C15 | C10 | 124.3° | 119.2° |
| C15 | C14 | C13 | 115.8° | 119.9° |
| C15 | C14 | H17 | 122.1° | 120.1° |
| C15 | C10 | C9 | 105.6° | 105.8° |
| C15 | C10 | C11 | 118.7° | 120.1° |
| C9 | C10 | C11 | 135.7° | 134.2° |
| C10 | C9 | H14 | 126.5° | 127.0° |
| C14 | C13 | C12 | 121.7° | 120.7° |
| C14 | C13 | H7 | 119.1° | 119.6° |
| C13 | C14 | H17 | 122.1° | 120.1° |
| C10 | C11 | C12 | 117.9° | 119.7° |
| C10 | C11 | H15 | 121.0° | 120.2° |
| C13 | C12 | C11 | 121.6° | 120.4° |
| C12 | C13 | H7 | 119.1° | 119.6° |
| C13 | C12 | H16 | 119.2° | 119.7° |
| C12 | C11 | H15 | 121.0° | 120.1° |
| C11 | C12 | H16 | 119.2° | 119.8° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N1 | H3 | 120.4° | 119.8° |
| C6 | C5 | N1 | H4 | 120.3° | 119.8° |
| C5 | C6 | C2 | H5 | 120.5° | 119.9° |
| C5 | C6 | C2 | H6 | 120.6° | 120.0° |
| C5 | C6 | C2 | C1 | 171.1° | 178.6° |
| C5 | C6 | C2 | C3 | 46.0° | 61.4° |
| C6 | C5 | N1 | C7 | 176.3° | 126.6° |
| C6 | C5 | N1 | C4 | 5.7° | 53.7° |
| C6 | C5 | H3 | H4 | 119.0° | 120.3° |
| C5 | C6 | H5 | H6 | 118.4° | 120.1° |
| C5 | C6 | C2 | H11 | 71.5° | 58.6° |
| N1 | C5 | C6 | C2 | 54.2° | 54.7° |
| C5 | N1 | C7 | O1 | 23.4° | 7.9° |
| C5 | N1 | C7 | C4 | 177.9° | 179.7° |
| C5 | N1 | C7 | C8 | 155.7° | 172.1° |
| C5 | N1 | C4 | C3 | 47.6° | 53.6° |
| C5 | N1 | C4 | H1 | 72.7° | 173.4° |
| C5 | N1 | C4 | H2 | 167.9° | 66.3° |
| N1 | C5 | H3 | H4 | 119.0° | 120.4° |
| N1 | C5 | C6 | H5 | 174.7° | 174.6° |
| N1 | C5 | C6 | H6 | 66.3° | 65.3° |
| C6 | C2 | C1 | C3 | 124.6° | 120.0° |
| C6 | C2 | C1 | H11 | 117.4° | 120.0° |
| C6 | C2 | C3 | H11 | 117.6° | 120.0° |
| C6 | C2 | C3 | C4 | 7.5° | 61.4° |
| C2 | C6 | C5 | H3 | 174.5° | 65.1° |
| C2 | C6 | C5 | H4 | 66.1° | 174.5° |
| C2 | C6 | H5 | H6 | 118.3° | 120.1° |
| C6 | C2 | C1 | H8 | 180.0° | 59.9° |
| C6 | C2 | C1 | H9 | 60.0° | 180.0° |
| C6 | C2 | C1 | H10 | 60.0° | 60.0° |
| C6 | C2 | C3 | H12 | 113.1° | 58.6° |
| C6 | C2 | C3 | H13 | 128.0° | 178.7° |
| O1 | C7 | N1 | C8 | 179.1° | 180.0° |
| O1 | C7 | N1 | C4 | 158.7° | 172.4° |
| O1 | C7 | C8 | O2 | 120.6° | 171.8° |
| O1 | C7 | C8 | C9 | 49.4° | 7.8° |
| C1 | C2 | C3 | H11 | 118.0° | 120.0° |
| C1 | C2 | C3 | C4 | 116.9° | 178.6° |
| C1 | C2 | C6 | H5 | 68.3° | 58.7° |
| C1 | C2 | C6 | H6 | 50.6° | 61.4° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 122.5° | 61.4° |
| C1 | C2 | C3 | H13 | 3.6° | 58.7° |
| C2 | C3 | C4 | N1 | 54.4° | 54.7° |
| C2 | C3 | C4 | H12 | 120.5° | 119.9° |
| C2 | C3 | C4 | H13 | 120.5° | 119.9° |
| C2 | C3 | C4 | H1 | 65.8° | 174.4° |
| C2 | C3 | C4 | H2 | 174.7° | 65.2° |
| C3 | C2 | C6 | H5 | 166.6° | 178.7° |
| C3 | C2 | C6 | H6 | 74.5° | 58.6° |
| C3 | C2 | C1 | H8 | 55.4° | 60.1° |
| C3 | C2 | C1 | H9 | 175.4° | 60.0° |
| C3 | C2 | C1 | H10 | 64.7° | 179.9° |
| C2 | C3 | H12 | H13 | 118.4° | 120.0° |
| N1 | C7 | C8 | O2 | 58.6° | 8.2° |
| C7 | N1 | C4 | C3 | 130.4° | 126.7° |
| N1 | C7 | C8 | C9 | 131.4° | 172.2° |
| C7 | N1 | C4 | H1 | 109.3° | 6.9° |
| C7 | N1 | C4 | H2 | 10.1° | 113.4° |
| C7 | N1 | C5 | H3 | 55.9° | 113.5° |
| C7 | N1 | C5 | H4 | 63.4° | 6.9° |
| C8 | C7 | N1 | C4 | 22.1° | 7.6° |
| C7 | C8 | O2 | C9 | 172.1° | 179.7° |
| C7 | C8 | O2 | C15 | 176.6° | 180.0° |
| C7 | C8 | C9 | C10 | 175.3° | 180.0° |
| C7 | C8 | C9 | H14 | 4.7° | 0.0° |
| N1 | C4 | C3 | H1 | 120.3° | 119.7° |
| N1 | C4 | C3 | H2 | 120.3° | 119.9° |
| N1 | C4 | H1 | H2 | 119.1° | 120.3° |
| C4 | N1 | C5 | H3 | 126.1° | 66.2° |
| C4 | N1 | C5 | H4 | 114.6° | 173.4° |
| N1 | C4 | C3 | H12 | 66.1° | 65.3° |
| N1 | C4 | C3 | H13 | 174.9° | 174.6° |
| C8 | O2 | C15 | C14 | 177.7° | 179.8° |
| C8 | O2 | C15 | C10 | 2.3° | 0.2° |
| O2 | C8 | C9 | C10 | 4.9° | 0.3° |
| O2 | C8 | C9 | H14 | 175.1° | 179.8° |
| C15 | O2 | C8 | C9 | 4.5° | 0.3° |
| O2 | C15 | C14 | C10 | 180.0° | 180.0° |
| O2 | C15 | C10 | C9 | 0.6° | 0.0° |
| O2 | C15 | C14 | C13 | 179.4° | 179.9° |
| O2 | C15 | C10 | C11 | 179.2° | 180.0° |
| O2 | C15 | C14 | H17 | 0.6° | 0.0° |
| C3 | C4 | H1 | H2 | 119.2° | 120.4° |
| C4 | C3 | C2 | H11 | 125.0° | 58.7° |
| C4 | C3 | H12 | H13 | 118.4° | 120.1° |
| C8 | C9 | C10 | C15 | 3.3° | 0.2° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 176.5° | 179.8° |
| C14 | C15 | C10 | C9 | 179.4° | 180.0° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.8° | 0.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H7 | 179.5° | 180.0° |
| C15 | C10 | C9 | C11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.6° | 0.1° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C9 | H14 | 176.7° | 179.9° |
| C15 | C10 | C11 | H15 | 179.8° | 180.0° |
| C10 | C15 | C14 | H17 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H15 | 0.4° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.4° | 0.1° |
| C14 | C13 | C12 | H16 | 178.6° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | H14 | 3.5° | 0.2° |
| C10 | C11 | C12 | H16 | 178.8° | 179.9° |
| C13 | C12 | C11 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | H15 | 178.7° | 180.0° |
| C12 | C13 | C14 | H17 | 179.5° | 179.9° |
| C11 | C12 | C13 | H7 | 178.6° | 180.0° |
| H1 | C4 | C3 | H12 | 173.6° | 54.5° |
| H1 | C4 | C3 | H13 | 54.7° | 65.7° |
| H2 | C4 | C3 | H12 | 54.2° | 174.9° |
| H2 | C4 | C3 | H13 | 64.8° | 54.7° |
| H3 | C5 | C6 | H5 | 64.9° | 54.8° |
| H3 | C5 | C6 | H6 | 54.0° | 174.9° |
| H4 | C5 | C6 | H5 | 54.4° | 65.6° |
| H4 | C5 | C6 | H6 | 173.4° | 54.4° |
| H5 | C6 | C2 | H11 | 49.1° | 61.3° |
| H6 | C6 | C2 | H11 | 168.0° | 178.6° |
| H7 | C13 | C12 | H16 | 1.4° | 0.1° |
| H7 | C13 | C14 | H17 | 0.5° | 0.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 62.6° | 180.0° |
| H9 | C1 | C2 | H11 | 57.4° | 60.0° |
| H10 | C1 | C2 | H11 | 177.4° | 60.0° |
| H11 | C2 | C3 | H12 | 4.5° | 178.6° |
| H11 | C2 | C3 | H13 | 114.5° | 61.3° |
| H15 | C11 | C12 | H16 | 1.2° | 0.0° |
