LU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.21Å | 1.24Å | |
| O21 | S18 | doub | 1.42Å | 1.43Å | |
| C14 | O15 | sing | 1.34Å | 1.25Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| S18 | N19 | sing | 1.66Å | 1.59Å | |
| S18 | N17 | sing | 1.66Å | 1.60Å | |
| S18 | O20 | doub | 1.42Å | 1.43Å | |
| C13 | N17 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C12 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | O15 | 122.1° | 120.0° |
| O16 | C14 | C13 | 117.9° | 120.0° |
| O21 | S18 | N19 | 113.6° | 106.4° |
| O21 | S18 | N17 | 109.6° | 106.4° |
| O21 | S18 | O20 | 109.7° | 123.2° |
| O15 | C14 | C13 | 119.9° | 120.0° |
| C14 | O15 | H1 | 109.5° | 117.0° |
| C14 | C13 | N17 | 112.5° | 109.5° |
| C14 | C13 | C12 | 108.1° | 109.4° |
| C14 | C13 | H2 | 110.4° | 109.5° |
| N19 | S18 | N17 | 109.0° | 107.2° |
| N19 | S18 | O20 | 107.6° | 106.4° |
| S18 | N19 | H13 | 109.5° | 120.0° |
| S18 | N19 | H14 | 109.5° | 120.0° |
| N17 | S18 | O20 | 107.1° | 106.4° |
| S18 | N17 | C13 | 117.1° | 120.0° |
| S18 | N17 | H12 | 107.6° | 120.0° |
| N17 | C13 | C12 | 104.8° | 109.4° |
| N17 | C13 | H2 | 110.9° | 109.5° |
| C13 | N17 | H12 | 107.5° | 120.0° |
| C13 | C12 | C1 | 118.1° | 109.5° |
| C12 | C13 | H2 | 110.0° | 109.5° |
| C13 | C12 | H3 | 107.3° | 109.5° |
| C13 | C12 | H4 | 107.3° | 109.4° |
| C2 | C1 | C12 | 110.3° | 109.5° |
| C2 | C1 | C3 | 112.4° | 109.4° |
| C2 | C1 | H5 | 108.3° | 109.5° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.4° | 109.5° |
| C1 | C2 | H11 | 109.4° | 109.5° |
| C12 | C1 | C3 | 109.4° | 109.5° |
| C1 | C12 | H3 | 107.3° | 109.5° |
| C1 | C12 | H4 | 107.3° | 109.5° |
| C12 | C1 | H5 | 108.2° | 109.5° |
| C3 | C1 | H5 | 108.1° | 109.4° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| C1 | C3 | H7 | 109.5° | 109.5° |
| C1 | C3 | H8 | 109.4° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H9 | C2 | H10 | 109.4° | 109.5° |
| H9 | C2 | H11 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H13 | N19 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | O15 | C13 | 177.1° | 179.9° |
| O16 | C14 | C13 | N17 | 135.1° | 0.1° |
| O16 | C14 | C13 | C12 | 109.7° | 120.0° |
| O16 | C14 | O15 | H1 | 0.0° | 0.0° |
| O16 | C14 | C13 | H2 | 10.6° | 120.0° |
| O21 | S18 | N19 | N17 | 122.5° | 113.5° |
| O21 | S18 | N19 | O20 | 121.7° | 132.9° |
| O21 | S18 | N17 | O20 | 118.9° | 132.9° |
| O21 | S18 | N17 | C13 | 47.0° | 178.5° |
| O21 | S18 | N17 | H12 | 168.1° | 1.5° |
| O21 | S18 | N19 | H13 | 180.0° | 113.5° |
| O21 | S18 | N19 | H14 | 60.0° | 66.4° |
| O15 | C14 | C13 | N17 | 47.7° | 180.0° |
| O15 | C14 | C13 | C12 | 67.5° | 60.0° |
| O15 | C14 | C13 | H2 | 172.2° | 60.0° |
| C14 | C13 | N17 | S18 | 67.0° | 95.1° |
| C14 | C13 | N17 | C12 | 117.2° | 120.0° |
| C14 | C13 | N17 | H2 | 124.1° | 120.1° |
| C14 | C13 | C12 | H2 | 120.6° | 120.0° |
| C14 | C13 | C12 | C1 | 49.7° | 175.0° |
| C13 | C14 | O15 | H1 | 177.1° | 179.9° |
| C14 | C13 | C12 | H3 | 171.0° | 64.9° |
| C14 | C13 | C12 | H4 | 71.5° | 55.0° |
| C14 | C13 | N17 | H12 | 171.9° | 85.0° |
| N19 | S18 | N17 | O20 | 116.2° | 113.5° |
| N19 | S18 | N17 | C13 | 77.9° | 65.0° |
| N19 | S18 | N17 | H12 | 43.2° | 115.0° |
| S18 | N19 | H13 | H14 | 120.0° | 180.0° |
| S18 | N17 | C13 | H12 | 121.1° | 180.0° |
| S18 | N17 | C13 | C12 | 175.8° | 145.0° |
| S18 | N17 | C13 | H2 | 57.1° | 25.0° |
| N17 | S18 | N19 | H13 | 57.5° | 0.0° |
| N17 | S18 | N19 | H14 | 62.5° | 180.0° |
| O20 | S18 | N17 | C13 | 166.0° | 48.5° |
| O20 | S18 | N17 | H12 | 72.9° | 131.4° |
| O20 | S18 | N19 | H13 | 58.3° | 113.6° |
| O20 | S18 | N19 | H14 | 178.3° | 66.5° |
| N17 | C13 | C12 | H2 | 119.2° | 120.0° |
| N17 | C13 | C12 | C1 | 169.9° | 65.0° |
| N17 | C13 | C12 | H3 | 68.9° | 55.0° |
| N17 | C13 | C12 | H4 | 48.7° | 175.0° |
| C13 | C12 | C1 | C2 | 77.5° | 65.0° |
| C13 | C12 | C1 | H3 | 121.3° | 120.0° |
| C13 | C12 | C1 | H4 | 121.2° | 120.0° |
| C13 | C12 | C1 | C3 | 158.4° | 175.0° |
| C13 | C12 | H3 | H4 | 116.1° | 120.0° |
| C13 | C12 | C1 | H5 | 40.9° | 55.0° |
| C12 | C13 | N17 | H12 | 54.7° | 35.0° |
| C2 | C1 | C12 | C3 | 124.1° | 120.0° |
| C2 | C1 | C12 | H5 | 118.3° | 120.0° |
| C2 | C1 | C3 | H5 | 119.5° | 120.0° |
| C2 | C1 | C12 | H3 | 43.8° | 175.0° |
| C2 | C1 | C12 | H4 | 161.3° | 55.0° |
| C2 | C1 | C3 | H6 | 180.0° | 60.1° |
| C2 | C1 | C3 | H7 | 60.0° | 60.0° |
| C2 | C1 | C3 | H8 | 60.0° | 180.0° |
| C1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H9 | H11 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C12 | C1 | C3 | H5 | 117.6° | 120.0° |
| C1 | C12 | C13 | H2 | 70.9° | 55.0° |
| C1 | C12 | H3 | H4 | 116.1° | 120.0° |
| C12 | C1 | C3 | H6 | 57.1° | 60.0° |
| C12 | C1 | C3 | H7 | 177.1° | 180.0° |
| C12 | C1 | C3 | H8 | 62.9° | 60.0° |
| C12 | C1 | C2 | H9 | 180.0° | 60.0° |
| C12 | C1 | C2 | H10 | 60.0° | 180.0° |
| C12 | C1 | C2 | H11 | 60.0° | 60.0° |
| C3 | C1 | C12 | H3 | 80.3° | 55.0° |
| C3 | C1 | C12 | H4 | 37.2° | 65.0° |
| C1 | C3 | H6 | H7 | 120.0° | 120.1° |
| C1 | C3 | H6 | H8 | 120.0° | 120.0° |
| C1 | C3 | H7 | H8 | 120.0° | 120.0° |
| C3 | C1 | C2 | H9 | 57.6° | 180.0° |
| C3 | C1 | C2 | H10 | 177.6° | 60.0° |
| C3 | C1 | C2 | H11 | 62.4° | 60.1° |
| H2 | C13 | C12 | H3 | 50.4° | 175.0° |
| H2 | C13 | C12 | H4 | 167.9° | 65.0° |
| H2 | C13 | N17 | H12 | 64.0° | 154.9° |
| H3 | C12 | C1 | H5 | 162.1° | 65.0° |
| H4 | C12 | C1 | H5 | 80.3° | 175.0° |
| H5 | C1 | C3 | H6 | 60.5° | 180.0° |
| H5 | C1 | C3 | H7 | 59.5° | 60.0° |
| H5 | C1 | C3 | H8 | 179.5° | 60.0° |
| H5 | C1 | C2 | H9 | 61.7° | 60.1° |
| H5 | C1 | C2 | H10 | 58.3° | 59.9° |
| H5 | C1 | C2 | H11 | 178.3° | 180.0° |
| H6 | C3 | H7 | H8 | 120.0° | 119.9° |
| H9 | C2 | H10 | H11 | 120.0° | 120.0° |
