LUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.21Å | 1.22Å | |
| C08 | N07 | sing | 1.47Å | 1.48Å | |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| N07 | C01 | sing | 1.47Å | 1.50Å | |
| C09 | N11 | sing | 1.35Å | 1.39Å | |
| C01 | C02 | sing | 1.53Å | 1.49Å | |
| C02 | S03 | sing | 1.81Å | 1.78Å | |
| O04 | S03 | doub | 1.42Å | 1.44Å | |
| S03 | O06 | doub | 1.42Å | 1.43Å | |
| S03 | O05 | sing | 1.52Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| N07 | H7 | sing | 1.01Å | 1.00Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| O05 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | C08 | 124.6° | 120.0° |
| O10 | C09 | N11 | 116.0° | 120.0° |
| N07 | C08 | C09 | 113.0° | 109.5° |
| C08 | N07 | C01 | 113.9° | 111.0° |
| N07 | C08 | H5 | 108.6° | 109.5° |
| N07 | C08 | H6 | 108.6° | 109.4° |
| C08 | N07 | H7 | 108.4° | 111.0° |
| C08 | C09 | N11 | 119.4° | 120.0° |
| C09 | C08 | H5 | 108.6° | 109.5° |
| C09 | C08 | H6 | 108.6° | 109.5° |
| N07 | C01 | C02 | 113.9° | 109.4° |
| N07 | C01 | H1 | 108.4° | 109.5° |
| N07 | C01 | H2 | 108.3° | 109.5° |
| C01 | N07 | H7 | 108.3° | 111.0° |
| C09 | N11 | H9 | 120.0° | 120.0° |
| C09 | N11 | H10 | 120.0° | 120.0° |
| C01 | C02 | S03 | 113.7° | 109.5° |
| C02 | C01 | H1 | 108.3° | 109.4° |
| C02 | C01 | H2 | 108.3° | 109.5° |
| C01 | C02 | H3 | 108.4° | 109.5° |
| C01 | C02 | H4 | 108.4° | 109.5° |
| C02 | S03 | O04 | 104.4° | 110.5° |
| C02 | S03 | O06 | 104.4° | 110.6° |
| C02 | S03 | O05 | 106.5° | 104.5° |
| S03 | C02 | H3 | 108.4° | 109.5° |
| S03 | C02 | H4 | 108.4° | 109.4° |
| O04 | S03 | O06 | 113.8° | 121.0° |
| O04 | S03 | O05 | 114.0° | 104.3° |
| O06 | S03 | O05 | 112.7° | 104.3° |
| S03 | O05 | H8 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H9 | N11 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | C08 | N07 | 144.6° | 0.1° |
| O10 | C09 | C08 | N11 | 179.3° | 180.0° |
| O10 | C09 | C08 | H5 | 94.8° | 120.0° |
| O10 | C09 | C08 | H6 | 24.1° | 120.0° |
| O10 | C09 | N11 | H9 | 0.0° | 180.0° |
| O10 | C09 | N11 | H10 | 180.0° | 0.0° |
| N07 | C08 | C09 | H5 | 120.5° | 120.0° |
| N07 | C08 | C09 | H6 | 120.5° | 120.0° |
| C08 | N07 | C01 | H7 | 120.7° | 124.0° |
| N07 | C08 | C09 | N11 | 36.1° | 179.9° |
| C08 | N07 | C01 | C02 | 41.2° | 180.0° |
| C08 | N07 | C01 | H1 | 79.4° | 60.1° |
| C08 | N07 | C01 | H2 | 161.9° | 60.0° |
| N07 | C08 | H5 | H6 | 118.4° | 120.0° |
| C09 | C08 | N07 | C01 | 87.6° | 180.0° |
| C09 | C08 | H5 | H6 | 118.4° | 120.0° |
| C09 | C08 | N07 | H7 | 33.1° | 56.0° |
| C08 | C09 | N11 | H9 | 179.4° | 0.0° |
| C08 | C09 | N11 | H10 | 0.6° | 180.0° |
| N07 | C01 | C02 | H1 | 120.7° | 120.0° |
| N07 | C01 | C02 | H2 | 120.6° | 120.0° |
| N07 | C01 | C02 | S03 | 178.1° | 180.0° |
| N07 | C01 | H1 | H2 | 118.0° | 120.0° |
| N07 | C01 | C02 | H3 | 57.5° | 60.0° |
| N07 | C01 | C02 | H4 | 61.3° | 60.1° |
| C01 | N07 | C08 | H5 | 32.9° | 59.9° |
| C01 | N07 | C08 | H6 | 151.9° | 60.0° |
| N11 | C09 | C08 | H5 | 84.5° | 60.0° |
| N11 | C09 | C08 | H6 | 156.6° | 60.0° |
| C09 | N11 | H9 | H10 | 180.0° | 180.0° |
| C01 | C02 | S03 | H3 | 120.6° | 120.0° |
| C01 | C02 | S03 | H4 | 120.6° | 120.0° |
| C01 | C02 | S03 | O04 | 50.8° | 68.4° |
| C01 | C02 | S03 | O06 | 170.5° | 68.4° |
| C01 | C02 | S03 | O05 | 70.1° | 180.0° |
| C02 | C01 | H1 | H2 | 118.0° | 120.0° |
| C01 | C02 | H3 | H4 | 118.1° | 120.0° |
| C02 | C01 | N07 | H7 | 161.9° | 56.1° |
| C02 | S03 | O04 | O06 | 113.2° | 131.5° |
| C02 | S03 | O04 | O05 | 115.8° | 111.7° |
| C02 | S03 | O06 | O05 | 115.1° | 111.7° |
| S03 | C02 | C01 | H1 | 61.3° | 60.0° |
| S03 | C02 | C01 | H2 | 57.5° | 60.0° |
| S03 | C02 | H3 | H4 | 118.1° | 119.9° |
| C02 | S03 | O05 | H8 | 113.9° | 180.0° |
| O04 | S03 | O06 | O05 | 131.6° | 116.7° |
| O04 | S03 | C02 | H3 | 69.9° | 51.6° |
| O04 | S03 | C02 | H4 | 171.4° | 171.6° |
| O04 | S03 | O05 | H8 | 131.6° | 63.9° |
| O06 | S03 | C02 | H3 | 49.9° | 171.6° |
| O06 | S03 | C02 | H4 | 68.9° | 51.6° |
| O06 | S03 | O05 | H8 | 0.0° | 63.9° |
| O05 | S03 | C02 | H3 | 169.3° | 60.0° |
| O05 | S03 | C02 | H4 | 50.5° | 60.0° |
| H1 | C01 | C02 | H3 | 178.1° | 60.0° |
| H1 | C01 | C02 | H4 | 59.4° | 180.0° |
| H1 | C01 | N07 | H7 | 41.3° | 63.9° |
| H2 | C01 | C02 | H3 | 63.2° | 180.0° |
| H2 | C01 | C02 | H4 | 178.1° | 59.9° |
| H2 | C01 | N07 | H7 | 77.5° | 176.0° |
| H5 | C08 | N07 | H7 | 153.6° | 176.1° |
| H6 | C08 | N07 | H7 | 87.5° | 64.0° |
