LXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C08 | doub | 1.21Å | 1.26Å | |
| C06 | C05 | sing | 1.54Å | 1.37Å | |
| C06 | C07 | sing | 1.55Å | 1.56Å | |
| C05 | N04 | sing | 1.47Å | 1.61Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C08 | O09 | sing | 1.34Å | 1.26Å | |
| C07 | C11 | sing | 1.55Å | 1.58Å | |
| N04 | C11 | sing | 1.47Å | 1.33Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| O09 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C08 | C07 | 119.7° | 120.0° |
| O10 | C08 | O09 | 121.5° | 120.0° |
| C05 | C06 | C07 | 104.6° | 102.9° |
| C06 | C05 | N04 | 107.5° | 107.3° |
| C06 | C05 | H4 | 110.0° | 109.8° |
| C06 | C05 | H5 | 110.0° | 110.0° |
| C05 | C06 | H6 | 110.7° | 110.7° |
| C05 | C06 | H7 | 110.7° | 110.7° |
| C06 | C07 | C08 | 111.1° | 111.0° |
| C06 | C07 | C11 | 103.7° | 101.6° |
| C07 | C06 | H6 | 110.7° | 110.7° |
| C07 | C06 | H7 | 110.7° | 110.7° |
| C06 | C07 | H8 | 110.0° | 111.0° |
| C05 | N04 | C11 | 108.0° | 108.7° |
| C05 | N04 | C02 | 125.1° | 125.7° |
| N04 | C05 | H4 | 109.9° | 109.9° |
| N04 | C05 | H5 | 110.0° | 109.9° |
| C07 | C08 | O09 | 118.9° | 120.0° |
| C08 | C07 | C11 | 111.6° | 111.0° |
| C08 | C07 | H8 | 110.5° | 110.9° |
| C08 | O09 | H11 | 109.5° | 117.0° |
| C07 | C11 | N04 | 101.7° | 104.8° |
| C11 | C07 | H8 | 109.7° | 111.0° |
| C07 | C11 | H9 | 111.4° | 110.3° |
| C07 | C11 | H10 | 111.4° | 110.3° |
| C11 | N04 | C02 | 127.0° | 125.6° |
| N04 | C11 | H9 | 111.4° | 110.4° |
| N04 | C11 | H10 | 111.4° | 110.5° |
| N04 | C02 | O01 | 119.0° | 120.1° |
| N04 | C02 | C03 | 121.9° | 120.0° |
| O01 | C02 | C03 | 119.1° | 120.0° |
| C02 | C03 | H1 | 109.5° | 109.4° |
| C02 | C03 | H2 | 109.5° | 109.5° |
| C02 | C03 | H3 | 109.5° | 109.5° |
| H1 | C03 | H2 | 109.5° | 109.4° |
| H1 | C03 | H3 | 109.4° | 109.4° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.4° | 109.9° |
| H6 | C06 | H7 | 109.5° | 110.8° |
| H9 | C11 | H10 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C08 | C07 | C06 | 27.1° | 0.1° |
| O10 | C08 | C07 | O09 | 179.4° | 179.9° |
| O10 | C08 | C07 | C11 | 142.3° | 112.2° |
| O10 | C08 | C07 | H8 | 95.3° | 124.0° |
| O10 | C08 | O09 | H11 | 0.0° | 0.0° |
| C05 | C06 | C07 | H6 | 119.2° | 118.4° |
| C05 | C06 | C07 | H7 | 119.2° | 118.4° |
| C06 | C05 | N04 | H4 | 119.7° | 119.4° |
| C06 | C05 | N04 | H5 | 119.7° | 119.6° |
| C05 | C06 | C07 | C08 | 147.7° | 153.6° |
| C05 | C06 | C07 | C11 | 27.7° | 35.5° |
| C06 | C05 | N04 | C11 | 17.3° | 1.0° |
| C06 | C05 | N04 | C02 | 161.4° | 178.9° |
| C06 | C05 | H4 | H5 | 120.9° | 121.1° |
| C05 | C06 | H6 | H7 | 122.3° | 123.3° |
| C05 | C06 | C07 | H8 | 89.6° | 82.6° |
| C07 | C06 | C05 | N04 | 8.5° | 22.2° |
| C06 | C07 | C08 | C11 | 115.3° | 112.2° |
| C06 | C07 | C08 | H8 | 122.4° | 123.9° |
| C06 | C07 | C08 | O09 | 153.5° | 180.0° |
| C06 | C07 | C11 | H8 | 117.5° | 118.1° |
| C06 | C07 | C11 | N04 | 38.5° | 37.0° |
| C07 | C06 | C05 | H4 | 128.2° | 141.6° |
| C07 | C06 | C05 | H5 | 111.2° | 97.3° |
| C07 | C06 | H6 | H7 | 122.3° | 123.2° |
| C06 | C07 | C11 | H9 | 157.2° | 155.9° |
| C06 | C07 | C11 | H10 | 80.2° | 82.0° |
| C05 | N04 | C11 | C07 | 33.3° | 24.1° |
| C05 | N04 | C11 | C02 | 178.7° | 180.0° |
| C05 | N04 | C02 | O01 | 0.8° | 179.7° |
| C05 | N04 | C02 | C03 | 179.7° | 0.1° |
| N04 | C05 | H4 | H5 | 120.9° | 121.1° |
| N04 | C05 | C06 | H6 | 127.7° | 140.5° |
| N04 | C05 | C06 | H7 | 110.7° | 96.1° |
| C05 | N04 | C11 | H9 | 152.0° | 142.9° |
| C05 | N04 | C11 | H10 | 85.5° | 94.8° |
| C08 | C07 | C11 | H8 | 122.8° | 123.8° |
| C08 | C07 | C11 | N04 | 158.2° | 155.1° |
| C08 | C07 | C06 | H6 | 93.1° | 88.0° |
| C08 | C07 | C06 | H7 | 28.5° | 35.2° |
| C08 | C07 | C11 | H9 | 83.1° | 86.0° |
| C08 | C07 | C11 | H10 | 39.5° | 36.1° |
| C07 | C08 | O09 | H11 | 179.3° | 180.0° |
| O09 | C08 | C07 | C11 | 38.3° | 67.8° |
| O09 | C08 | C07 | H8 | 84.1° | 56.1° |
| C07 | C11 | N04 | H9 | 118.7° | 118.8° |
| C07 | C11 | N04 | H10 | 118.7° | 118.9° |
| C07 | C11 | N04 | C02 | 145.5° | 155.9° |
| C11 | C07 | C06 | H6 | 146.9° | 153.9° |
| C11 | C07 | C06 | H7 | 91.6° | 82.8° |
| C07 | C11 | H9 | H10 | 123.6° | 122.2° |
| C11 | N04 | C02 | O01 | 179.4° | 0.3° |
| C11 | N04 | C02 | C03 | 1.1° | 180.0° |
| C11 | N04 | C05 | H4 | 102.4° | 118.3° |
| C11 | N04 | C05 | H5 | 137.1° | 120.6° |
| N04 | C11 | C07 | H8 | 79.0° | 81.1° |
| N04 | C11 | H9 | H10 | 123.6° | 122.4° |
| N04 | C02 | O01 | C03 | 179.5° | 179.6° |
| N04 | C02 | C03 | H1 | 179.5° | 60.0° |
| N04 | C02 | C03 | H2 | 60.5° | 180.0° |
| N04 | C02 | C03 | H3 | 59.5° | 59.9° |
| C02 | N04 | C05 | H4 | 78.9° | 61.7° |
| C02 | N04 | C05 | H5 | 41.7° | 59.3° |
| C02 | N04 | C11 | H9 | 26.7° | 37.1° |
| C02 | N04 | C11 | H10 | 95.8° | 85.2° |
| O01 | C02 | C03 | H1 | 0.0° | 120.4° |
| O01 | C02 | C03 | H2 | 120.0° | 0.4° |
| O01 | C02 | C03 | H3 | 120.0° | 119.7° |
| C02 | C03 | H1 | H2 | 120.0° | 120.0° |
| C02 | C03 | H1 | H3 | 120.0° | 120.0° |
| C02 | C03 | H2 | H3 | 120.0° | 120.1° |
| H1 | C03 | H2 | H3 | 120.0° | 119.9° |
| H4 | C05 | C06 | H6 | 112.6° | 100.1° |
| H4 | C05 | C06 | H7 | 9.0° | 23.3° |
| H5 | C05 | C06 | H6 | 8.0° | 21.0° |
| H5 | C05 | C06 | H7 | 129.6° | 144.3° |
| H6 | C06 | C07 | H8 | 29.6° | 35.8° |
| H7 | C06 | C07 | H8 | 151.1° | 159.1° |
| H8 | C07 | C11 | H9 | 39.7° | 37.8° |
| H8 | C07 | C11 | H10 | 162.3° | 159.9° |
