OLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.20Å | |
| O | C9 | sing | 1.34Å | 1.30Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| O2 | C10 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.47Å | 1.46Å | |
| C10 | N | sing | 1.34Å | 1.37Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N | C5 | sing | 1.40Å | 1.40Å | |
| C11 | C4 | sing | 1.51Å | 1.51Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | O | 123.6° | 120.0° |
| O1 | C9 | C8 | 124.5° | 120.0° |
| O | C9 | C8 | 111.9° | 120.0° |
| C9 | O | H6 | 109.5° | 117.0° |
| C9 | C8 | N | 114.1° | 109.5° |
| C9 | C8 | H3 | 108.3° | 109.4° |
| C9 | C8 | H4 | 108.3° | 109.5° |
| O2 | C10 | N | 125.8° | 126.4° |
| O2 | C10 | C11 | 126.8° | 126.4° |
| C8 | N | C10 | 123.1° | 123.9° |
| C8 | N | C5 | 125.6° | 123.9° |
| N | C8 | H3 | 108.3° | 109.4° |
| N | C8 | H4 | 108.3° | 109.5° |
| N | C10 | C11 | 107.4° | 107.1° |
| C10 | N | C5 | 111.3° | 112.2° |
| C10 | C11 | C4 | 102.5° | 104.1° |
| C10 | C11 | O3 | 111.2° | 110.5° |
| C10 | C11 | H8 | 108.9° | 110.5° |
| N | C5 | C4 | 109.6° | 110.2° |
| N | C5 | C6 | 129.6° | 130.8° |
| C4 | C11 | O3 | 114.4° | 110.8° |
| C11 | C4 | C5 | 108.2° | 106.3° |
| C11 | C4 | C3 | 132.2° | 132.8° |
| C4 | C11 | H8 | 109.2° | 110.2° |
| C11 | O3 | H5 | 109.5° | 114.0° |
| O3 | C11 | H8 | 110.3° | 110.5° |
| C4 | C5 | C6 | 120.8° | 118.9° |
| C5 | C4 | C3 | 119.5° | 120.8° |
| C5 | C6 | C7 | 118.6° | 120.2° |
| C5 | C6 | H1 | 120.7° | 119.9° |
| C4 | C3 | C2 | 121.2° | 119.9° |
| C4 | C3 | H7 | 119.4° | 120.1° |
| C6 | C7 | C2 | 121.6° | 120.4° |
| C7 | C6 | H1 | 120.7° | 120.0° |
| C6 | C7 | H2 | 119.2° | 119.8° |
| C3 | C2 | C7 | 118.3° | 119.8° |
| C3 | C2 | C1 | 120.5° | 120.1° |
| C2 | C3 | H7 | 119.4° | 120.0° |
| C7 | C2 | C1 | 121.2° | 120.1° |
| C2 | C7 | H2 | 119.2° | 119.8° |
| C2 | C1 | C | 112.8° | 109.5° |
| C2 | C1 | H9 | 108.6° | 109.5° |
| C2 | C1 | H10 | 108.6° | 109.4° |
| C | C1 | H9 | 108.6° | 109.5° |
| C | C1 | H10 | 108.6° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | O | C8 | 178.9° | 180.0° |
| O1 | C9 | C8 | N | 8.4° | 0.0° |
| O1 | C9 | C8 | H3 | 129.1° | 119.9° |
| O1 | C9 | C8 | H4 | 112.2° | 120.0° |
| O1 | C9 | O | H6 | 0.0° | 0.1° |
| O | C9 | C8 | N | 170.4° | 180.0° |
| O | C9 | C8 | H3 | 49.7° | 60.0° |
| O | C9 | C8 | H4 | 68.9° | 60.0° |
| C9 | C8 | N | H3 | 120.7° | 119.9° |
| C9 | C8 | N | H4 | 120.7° | 120.0° |
| C9 | C8 | N | C10 | 104.2° | 90.0° |
| C9 | C8 | N | C5 | 77.6° | 90.0° |
| C9 | C8 | H3 | H4 | 117.9° | 120.0° |
| C8 | C9 | O | H6 | 178.8° | 180.0° |
| O2 | C10 | N | C8 | 5.0° | 0.0° |
| O2 | C10 | N | C11 | 179.0° | 179.8° |
| O2 | C10 | N | C5 | 173.4° | 180.0° |
| O2 | C10 | C11 | C4 | 169.7° | 179.9° |
| O2 | C10 | C11 | O3 | 47.0° | 61.1° |
| O2 | C10 | C11 | H8 | 74.8° | 61.6° |
| C8 | N | C10 | C5 | 178.4° | 180.0° |
| C8 | N | C10 | C11 | 176.0° | 179.7° |
| C8 | N | C5 | C4 | 177.3° | 180.0° |
| C8 | N | C5 | C6 | 0.6° | 0.0° |
| N | C8 | H3 | H4 | 117.9° | 120.0° |
| N | C10 | C11 | C4 | 9.4° | 0.4° |
| N | C10 | C11 | O3 | 132.0° | 118.7° |
| C10 | N | C5 | C4 | 1.0° | 0.0° |
| C10 | N | C5 | C6 | 179.0° | 180.0° |
| C10 | N | C8 | H3 | 135.1° | 30.0° |
| C10 | N | C8 | H4 | 16.5° | 150.0° |
| N | C10 | C11 | H8 | 106.2° | 118.6° |
| C11 | C10 | N | C5 | 5.6° | 0.2° |
| C10 | C11 | C4 | O3 | 120.4° | 118.8° |
| C10 | C11 | C4 | H8 | 115.4° | 118.5° |
| C10 | C11 | O3 | H8 | 120.9° | 122.7° |
| C10 | C11 | C4 | C5 | 10.0° | 0.4° |
| C10 | C11 | C4 | C3 | 173.2° | 179.9° |
| C10 | C11 | O3 | H5 | 17.0° | 61.5° |
| N | C5 | C4 | C11 | 7.3° | 0.3° |
| N | C5 | C4 | C6 | 178.2° | 180.0° |
| N | C5 | C4 | C3 | 175.5° | 180.0° |
| N | C5 | C6 | C7 | 177.1° | 180.0° |
| N | C5 | C6 | H1 | 2.9° | 0.0° |
| C5 | N | C8 | H3 | 43.1° | 150.1° |
| C5 | N | C8 | H4 | 161.7° | 30.0° |
| C4 | C11 | O3 | H8 | 123.5° | 122.5° |
| C11 | C4 | C5 | C3 | 177.2° | 179.7° |
| C11 | C4 | C5 | C6 | 174.6° | 179.7° |
| C11 | C4 | C3 | C2 | 173.2° | 179.7° |
| C4 | C11 | O3 | H5 | 132.5° | 176.3° |
| C11 | C4 | C3 | H7 | 6.9° | 0.3° |
| O3 | C11 | C4 | C5 | 130.5° | 118.4° |
| O3 | C11 | C4 | C3 | 52.8° | 61.2° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | C2 | 3.3° | 0.0° |
| C4 | C5 | C6 | H1 | 179.3° | 180.0° |
| C5 | C4 | C3 | H7 | 176.7° | 180.0° |
| C5 | C4 | C11 | H8 | 105.4° | 118.9° |
| C6 | C5 | C4 | C3 | 2.7° | 0.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.8° | 0.0° |
| C5 | C6 | C7 | H2 | 179.1° | 179.9° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.8° | 0.0° |
| C4 | C3 | C2 | C1 | 176.2° | 179.9° |
| C3 | C4 | C11 | H8 | 71.4° | 61.5° |
| C6 | C7 | C2 | C3 | 0.3° | 0.0° |
| C6 | C7 | C2 | H2 | 180.0° | 180.0° |
| C6 | C7 | C2 | C1 | 178.2° | 179.9° |
| C3 | C2 | C7 | C1 | 178.0° | 180.0° |
| C3 | C2 | C1 | C | 40.2° | 90.0° |
| C3 | C2 | C7 | H2 | 179.7° | 180.0° |
| C3 | C2 | C1 | H9 | 160.7° | 30.0° |
| C3 | C2 | C1 | H10 | 80.3° | 150.0° |
| C7 | C2 | C1 | C | 137.8° | 90.0° |
| C2 | C7 | C6 | H1 | 179.2° | 180.0° |
| C7 | C2 | C3 | H7 | 178.2° | 180.0° |
| C7 | C2 | C1 | H9 | 17.2° | 150.0° |
| C7 | C2 | C1 | H10 | 101.7° | 30.0° |
| C2 | C1 | C | H9 | 120.5° | 120.1° |
| C2 | C1 | C | H10 | 120.5° | 120.0° |
| C1 | C2 | C7 | H2 | 1.8° | 0.0° |
| C1 | C2 | C3 | H7 | 3.9° | 0.1° |
| C2 | C1 | H9 | H10 | 118.4° | 120.0° |
| C2 | C1 | C | H11 | 180.0° | 180.0° |
| C2 | C1 | C | H12 | 60.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 60.0° |
| C | C1 | H9 | H10 | 118.5° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H1 | C6 | C7 | H2 | 0.8° | 0.0° |
| H5 | O3 | C11 | H8 | 104.0° | 61.2° |
| H9 | C1 | C | H11 | 59.5° | 60.0° |
| H9 | C1 | C | H12 | 179.5° | 180.0° |
| H9 | C1 | C | H13 | 60.5° | 60.0° |
| H10 | C1 | C | H11 | 59.5° | 60.0° |
| H10 | C1 | C | H12 | 60.5° | 60.0° |
| H10 | C1 | C | H13 | 179.5° | 180.0° |
| H11 | C | H12 | H13 | 119.9° | 120.0° |
