LOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.21Å | 1.20Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C10 | N | sing | 1.34Å | 1.42Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C7 | sing | 1.34Å | 1.42Å | |
| N | C4 | sing | 1.40Å | 1.42Å | |
| C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | O | doub | 1.21Å | 1.22Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.48Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | C9 | 127.2° | 125.4° |
| O1 | C10 | N | 123.7° | 125.4° |
| C10 | C9 | C8 | 105.0° | 103.5° |
| C9 | C10 | N | 109.1° | 109.2° |
| C10 | C9 | H9 | 110.6° | 110.6° |
| C10 | C9 | H11 | 110.6° | 110.6° |
| C9 | C8 | C7 | 106.0° | 103.5° |
| C9 | C8 | H3 | 110.4° | 110.6° |
| C8 | C9 | H9 | 110.6° | 110.6° |
| C9 | C8 | H10 | 110.3° | 110.7° |
| C8 | C9 | H11 | 110.6° | 110.6° |
| C10 | N | C7 | 111.6° | 114.5° |
| C10 | N | C4 | 125.1° | 122.8° |
| C8 | C7 | N | 108.4° | 109.2° |
| C8 | C7 | O | 127.4° | 125.3° |
| C7 | C8 | H3 | 110.3° | 110.6° |
| C7 | C8 | H10 | 110.3° | 110.6° |
| C6 | C5 | C4 | 119.1° | 120.0° |
| C5 | C6 | C1 | 119.7° | 120.0° |
| C6 | C5 | H1 | 120.5° | 120.0° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C5 | C4 | N | 120.3° | 120.1° |
| C5 | C4 | C3 | 121.5° | 119.8° |
| C4 | C5 | H1 | 120.5° | 120.0° |
| C7 | N | C4 | 123.3° | 122.7° |
| N | C7 | O | 124.2° | 125.5° |
| N | C4 | C3 | 118.3° | 120.1° |
| C6 | C1 | C | 119.8° | 119.9° |
| C6 | C1 | C2 | 120.3° | 120.1° |
| C1 | C6 | H2 | 120.1° | 120.0° |
| C4 | C3 | C2 | 118.9° | 120.0° |
| C4 | C3 | H8 | 120.5° | 120.0° |
| C | C1 | C2 | 119.8° | 119.9° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C1 | C2 | H7 | 119.7° | 119.9° |
| C3 | C2 | H7 | 119.7° | 120.0° |
| C2 | C3 | H8 | 120.6° | 120.0° |
| H3 | C8 | H10 | 109.5° | 110.6° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.4° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | C9 | N | 179.7° | 179.9° |
| O1 | C10 | C9 | C8 | 179.0° | 179.9° |
| O1 | C10 | N | C7 | 179.8° | 180.0° |
| O1 | C10 | N | C4 | 0.5° | 0.1° |
| O1 | C10 | C9 | H9 | 61.6° | 61.6° |
| O1 | C10 | C9 | H11 | 59.8° | 61.4° |
| C10 | C9 | C8 | H9 | 119.3° | 118.5° |
| C10 | C9 | C8 | H11 | 119.3° | 118.5° |
| C10 | C9 | C8 | C7 | 1.1° | 0.2° |
| C9 | C10 | N | C7 | 0.1° | 0.1° |
| C9 | C10 | N | C4 | 179.8° | 180.0° |
| C10 | C9 | C8 | H3 | 120.6° | 118.7° |
| C10 | C9 | H9 | H11 | 122.1° | 123.0° |
| C10 | C9 | C8 | H10 | 118.3° | 118.4° |
| C8 | C9 | C10 | N | 0.7° | 0.1° |
| C9 | C8 | C7 | H3 | 119.5° | 118.5° |
| C9 | C8 | C7 | H10 | 119.4° | 118.6° |
| C9 | C8 | C7 | N | 1.2° | 0.3° |
| C9 | C8 | C7 | O | 178.1° | 180.0° |
| C9 | C8 | H3 | H10 | 121.6° | 123.0° |
| C8 | C9 | H9 | H11 | 122.1° | 122.9° |
| C10 | N | C7 | C8 | 0.8° | 0.3° |
| C10 | N | C4 | C5 | 47.3° | 67.6° |
| C10 | N | C7 | C4 | 179.7° | 179.9° |
| C10 | N | C7 | O | 178.5° | 180.0° |
| C10 | N | C4 | C3 | 133.4° | 112.7° |
| N | C10 | C9 | H9 | 118.6° | 118.5° |
| N | C10 | C9 | H11 | 119.9° | 118.5° |
| C8 | C7 | N | O | 179.4° | 179.7° |
| C8 | C7 | N | C4 | 179.5° | 179.9° |
| C7 | C8 | H3 | H10 | 121.6° | 122.9° |
| C7 | C8 | C9 | H9 | 118.2° | 118.3° |
| C7 | C8 | C9 | H11 | 120.4° | 118.7° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N | 179.5° | 179.7° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C1 | C | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C4 | N | C7 | 133.1° | 112.3° |
| C5 | C4 | N | C3 | 179.4° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.1° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H8 | 179.9° | 179.9° |
| C7 | N | C4 | C3 | 46.3° | 67.4° |
| N | C7 | C8 | H3 | 120.7° | 118.8° |
| N | C7 | C8 | H10 | 118.2° | 118.4° |
| C4 | N | C7 | O | 1.1° | 0.2° |
| N | C4 | C3 | C2 | 179.2° | 179.7° |
| N | C4 | C5 | H1 | 0.5° | 0.3° |
| N | C4 | C3 | H8 | 0.8° | 0.3° |
| C6 | C1 | C | C2 | 178.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | H1 | 179.7° | 179.9° |
| C6 | C1 | C | H4 | 90.5° | 90.0° |
| C6 | C1 | C | H5 | 149.4° | 150.1° |
| C6 | C1 | C | H6 | 29.4° | 30.0° |
| C6 | C1 | C2 | H7 | 179.9° | 180.0° |
| O | C7 | C8 | H3 | 58.7° | 61.6° |
| O | C7 | C8 | H10 | 62.5° | 61.3° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 179.8° | 179.9° |
| C4 | C3 | C2 | H7 | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 179.0° | 180.0° |
| C | C1 | C6 | H2 | 1.3° | 0.1° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | C2 | H7 | 1.0° | 0.1° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C2 | C1 | C6 | H2 | 179.8° | 180.0° |
| C2 | C1 | C | H4 | 90.5° | 89.9° |
| C2 | C1 | C | H5 | 29.5° | 30.1° |
| C2 | C1 | C | H6 | 149.5° | 150.1° |
| C1 | C2 | C3 | H8 | 179.7° | 179.9° |
| H1 | C5 | C6 | H2 | 0.4° | 0.0° |
| H3 | C8 | C9 | H9 | 1.3° | 0.2° |
| H3 | C8 | C9 | H11 | 120.1° | 122.8° |
| H4 | C | H5 | H6 | 120.0° | 119.9° |
| H7 | C2 | C3 | H8 | 0.3° | 0.0° |
| H9 | C9 | C8 | H10 | 122.4° | 123.1° |
| H10 | C8 | C9 | H11 | 1.0° | 0.1° |
