LXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C07 | sing | 1.51Å | 1.56Å | |
| C03 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C09 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.51Å | 1.56Å | |
| C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| O01 | C08 | doub | 1.21Å | 1.20Å | |
| C08 | O02 | sing | 1.34Å | 1.44Å | |
| O02 | C10 | sing | 1.45Å | 1.43Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 121.0° | 120.0° |
| C05 | C04 | C03 | 119.9° | 120.0° |
| C05 | C04 | H6 | 120.0° | 120.0° |
| C04 | C05 | H7 | 119.5° | 120.0° |
| C05 | C06 | C01 | 119.5° | 120.0° |
| C06 | C05 | H7 | 119.5° | 120.1° |
| C05 | C06 | H8 | 120.3° | 120.0° |
| C04 | C03 | C07 | 120.4° | 120.0° |
| C04 | C03 | C02 | 118.4° | 120.0° |
| C03 | C04 | H6 | 120.0° | 120.0° |
| C06 | C01 | C02 | 119.3° | 120.0° |
| C06 | C01 | H4 | 120.4° | 119.9° |
| C01 | C06 | H8 | 120.2° | 120.0° |
| C07 | C03 | C02 | 121.1° | 120.0° |
| C03 | C07 | C09 | 111.9° | 109.5° |
| C03 | C07 | C08 | 113.2° | 109.5° |
| C03 | C07 | H9 | 107.4° | 109.5° |
| C03 | C02 | C01 | 121.8° | 120.0° |
| C03 | C02 | H5 | 119.1° | 120.0° |
| C09 | C07 | C08 | 108.8° | 109.5° |
| C09 | C07 | H9 | 107.7° | 109.5° |
| C07 | C09 | H10 | 109.5° | 109.4° |
| C07 | C09 | H11 | 109.5° | 109.5° |
| C07 | C09 | H12 | 109.5° | 109.5° |
| C07 | C08 | O01 | 125.0° | 120.0° |
| C07 | C08 | O02 | 110.4° | 120.0° |
| C08 | C07 | H9 | 107.6° | 109.5° |
| C02 | C01 | H4 | 120.4° | 120.0° |
| C01 | C02 | H5 | 119.1° | 120.0° |
| O01 | C08 | O02 | 124.6° | 120.0° |
| C08 | O02 | C10 | 116.1° | 117.0° |
| O02 | C10 | H1 | 109.5° | 109.5° |
| O02 | C10 | H2 | 109.4° | 109.5° |
| O02 | C10 | H3 | 109.5° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.4° |
| H10 | C09 | H12 | 109.4° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H7 | 180.0° | 179.7° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.3° | 0.6° |
| C05 | C04 | C03 | C07 | 179.4° | 180.0° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C04 | C05 | C06 | H8 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.3° |
| C05 | C06 | C01 | H8 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 0.3° | 0.5° |
| C05 | C06 | C01 | H4 | 179.7° | 179.7° |
| C06 | C05 | C04 | H6 | 179.7° | 179.7° |
| C04 | C03 | C07 | C02 | 178.6° | 180.0° |
| C04 | C03 | C07 | C09 | 41.0° | 59.9° |
| C04 | C03 | C07 | C08 | 164.4° | 60.0° |
| C04 | C03 | C02 | C01 | 0.8° | 0.0° |
| C04 | C03 | C02 | H5 | 179.2° | 179.9° |
| C03 | C04 | C05 | H7 | 179.7° | 180.0° |
| C04 | C03 | C07 | H9 | 77.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.2° |
| C06 | C01 | C02 | H4 | 180.0° | 179.8° |
| C06 | C01 | C02 | H5 | 179.8° | 179.8° |
| C01 | C06 | C05 | H7 | 179.7° | 179.7° |
| C03 | C07 | C09 | C08 | 125.8° | 120.0° |
| C03 | C07 | C09 | H9 | 117.9° | 120.0° |
| C03 | C07 | C08 | H9 | 118.5° | 120.0° |
| C07 | C03 | C02 | C01 | 179.4° | 180.0° |
| C03 | C07 | C08 | O01 | 113.1° | 0.0° |
| C03 | C07 | C08 | O02 | 68.3° | 180.0° |
| C07 | C03 | C02 | H5 | 0.6° | 0.0° |
| C07 | C03 | C04 | H6 | 0.6° | 0.0° |
| C03 | C07 | C09 | H10 | 180.0° | 60.0° |
| C03 | C07 | C09 | H11 | 60.0° | 180.0° |
| C03 | C07 | C09 | H12 | 60.0° | 60.0° |
| C02 | C03 | C07 | C09 | 140.4° | 120.0° |
| C02 | C03 | C07 | C08 | 17.1° | 120.0° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C03 | C02 | C01 | H4 | 179.8° | 180.0° |
| C02 | C03 | C04 | H6 | 179.2° | 180.0° |
| C02 | C03 | C07 | H9 | 101.5° | 0.0° |
| C09 | C07 | C08 | H9 | 116.4° | 120.0° |
| C09 | C07 | C08 | O01 | 121.8° | 120.0° |
| C09 | C07 | C08 | O02 | 56.8° | 60.0° |
| C07 | C09 | H10 | H11 | 120.0° | 120.0° |
| C07 | C09 | H10 | H12 | 120.0° | 120.0° |
| C07 | C09 | H11 | H12 | 120.0° | 120.0° |
| C07 | C08 | O01 | O02 | 178.4° | 180.0° |
| C07 | C08 | O02 | C10 | 119.9° | 180.0° |
| C08 | C07 | C09 | H10 | 54.2° | 180.0° |
| C08 | C07 | C09 | H11 | 65.9° | 60.1° |
| C08 | C07 | C09 | H12 | 174.1° | 60.0° |
| C02 | C01 | C06 | H8 | 179.7° | 180.0° |
| O01 | C08 | O02 | C10 | 61.6° | 0.0° |
| O01 | C08 | C07 | H9 | 5.4° | 120.0° |
| C08 | O02 | C10 | H1 | 180.0° | 180.0° |
| C08 | O02 | C10 | H2 | 60.0° | 60.0° |
| C08 | O02 | C10 | H3 | 60.0° | 60.0° |
| O02 | C08 | C07 | H9 | 173.1° | 60.0° |
| O02 | C10 | H1 | H2 | 120.0° | 120.0° |
| O02 | C10 | H1 | H3 | 120.0° | 120.0° |
| O02 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C01 | C02 | H5 | 0.2° | 0.0° |
| H4 | C01 | C06 | H8 | 0.3° | 0.2° |
| H6 | C04 | C05 | H7 | 0.3° | 0.0° |
| H7 | C05 | C06 | H8 | 0.3° | 0.3° |
| H9 | C07 | C09 | H10 | 62.1° | 60.0° |
| H9 | C07 | C09 | H11 | 177.8° | 59.9° |
| H9 | C07 | C09 | H12 | 57.9° | NaN° |
| H10 | C09 | H11 | H12 | 119.9° | 120.0° |
