PRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | C4 | doub | 1.21Å | 1.26Å | |
| O21 | C2 | doub | 1.21Å | 1.27Å | |
| O32 | C3 | doub | 1.21Å | 1.26Å | |
| C4 | O41 | sing | 1.34Å | 1.27Å | |
| C4 | C41 | sing | 1.51Å | 1.52Å | |
| C2 | O22 | sing | 1.34Å | 1.28Å | |
| C2 | C21 | sing | 1.51Å | 1.52Å | |
| C3 | O31 | sing | 1.34Å | 1.28Å | |
| C3 | C31 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C31 | sing | 1.53Å | 1.52Å | |
| C41 | C32 | sing | 1.53Å | 1.52Å | |
| C21 | C12 | sing | 1.53Å | 1.51Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C1 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C1 | O12 | doub | 1.21Å | 1.26Å | |
| C1 | O11 | sing | 1.34Å | 1.27Å | |
| O41 | H1 | sing | 0.97Å | 0.95Å | |
| C41 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H3 | sing | 1.09Å | 1.10Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| O31 | H6 | sing | 0.97Å | 0.95Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| O22 | H9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O11 | H16 | sing | 0.97Å | 0.95Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O42 | C4 | O41 | 119.1° | 120.0° |
| O42 | C4 | C41 | 119.1° | 120.0° |
| O21 | C2 | O22 | 119.9° | 120.0° |
| O21 | C2 | C21 | 120.5° | 120.0° |
| O32 | C3 | O31 | 117.6° | 120.0° |
| O32 | C3 | C31 | 118.9° | 120.0° |
| O41 | C4 | C41 | 121.8° | 120.0° |
| C4 | O41 | H1 | 109.5° | 117.0° |
| C4 | C41 | C32 | 113.9° | 109.5° |
| C4 | C41 | H2 | 108.4° | 109.5° |
| C4 | C41 | H3 | 108.4° | 109.5° |
| O22 | C2 | C21 | 119.6° | 120.0° |
| C2 | O22 | H9 | 109.5° | 117.0° |
| C2 | C21 | C22 | 110.1° | 109.4° |
| C2 | C21 | C12 | 113.5° | 109.5° |
| C2 | C21 | H17 | 107.5° | 109.5° |
| O31 | C3 | C31 | 123.5° | 120.0° |
| C3 | O31 | H6 | 109.5° | 117.0° |
| C3 | C31 | C22 | 113.1° | 109.5° |
| C3 | C31 | C32 | 112.2° | 109.5° |
| C3 | C31 | H18 | 109.3° | 109.5° |
| C21 | C22 | C31 | 124.2° | 109.4° |
| C22 | C21 | C12 | 110.6° | 109.4° |
| C21 | C22 | H7 | 105.7° | 109.5° |
| C21 | C22 | H8 | 105.6° | 109.4° |
| C22 | C21 | H17 | 107.4° | 109.5° |
| C22 | C31 | C32 | 103.1° | 109.5° |
| C31 | C22 | H7 | 105.7° | 109.5° |
| C31 | C22 | H8 | 105.7° | 109.4° |
| C22 | C31 | H18 | 109.5° | 109.4° |
| C41 | C32 | C31 | 116.3° | 109.5° |
| C32 | C41 | H2 | 108.4° | 109.5° |
| C32 | C41 | H3 | 108.4° | 109.5° |
| C41 | C32 | H4 | 107.7° | 109.6° |
| C41 | C32 | H5 | 107.7° | 109.5° |
| C21 | C12 | C11 | 118.9° | 109.5° |
| C21 | C12 | H14 | 107.1° | 109.5° |
| C21 | C12 | H15 | 107.1° | 109.5° |
| C12 | C21 | H17 | 107.6° | 109.5° |
| C31 | C32 | H4 | 107.8° | 109.4° |
| C31 | C32 | H5 | 107.7° | 109.4° |
| C32 | C31 | H18 | 109.4° | 109.5° |
| C12 | C11 | C1 | 103.7° | 109.5° |
| C12 | C11 | C10 | 105.8° | 109.4° |
| C12 | C11 | H13 | 111.6° | 109.5° |
| C11 | C12 | H14 | 107.0° | 109.4° |
| C11 | C12 | H15 | 107.1° | 109.5° |
| C1 | C11 | C10 | 112.9° | 109.5° |
| C11 | C1 | O12 | 117.6° | 120.0° |
| C11 | C1 | O11 | 124.7° | 120.0° |
| C1 | C11 | H13 | 111.4° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| C11 | C10 | H11 | 109.5° | 109.5° |
| C11 | C10 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 111.2° | 109.4° |
| O12 | C1 | O11 | 117.6° | 120.0° |
| C1 | O11 | H16 | 109.5° | 117.0° |
| H2 | C41 | H3 | 109.4° | 109.4° |
| H4 | C32 | H5 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C4 | O41 | C41 | 179.2° | 179.9° |
| O42 | C4 | C41 | C32 | 80.3° | 0.0° |
| O42 | C4 | O41 | H1 | 0.0° | 0.1° |
| O42 | C4 | C41 | H2 | 159.0° | 120.1° |
| O42 | C4 | C41 | H3 | 40.3° | 120.0° |
| O21 | C2 | O22 | C21 | 179.9° | 180.0° |
| O21 | C2 | C21 | C22 | 111.5° | 0.1° |
| O21 | C2 | C21 | C12 | 124.0° | 120.0° |
| O21 | C2 | O22 | H9 | 0.0° | 0.0° |
| O21 | C2 | C21 | H17 | 5.2° | 120.0° |
| O32 | C3 | O31 | C31 | 179.1° | 180.0° |
| O32 | C3 | C31 | C22 | 14.3° | 120.0° |
| O32 | C3 | C31 | C32 | 101.9° | 0.0° |
| O32 | C3 | O31 | H6 | 0.0° | 0.0° |
| O32 | C3 | C31 | H18 | 136.6° | 120.0° |
| O41 | C4 | C41 | C32 | 100.5° | 180.0° |
| O41 | C4 | C41 | H2 | 20.2° | 60.0° |
| O41 | C4 | C41 | H3 | 138.8° | 60.0° |
| C4 | C41 | C32 | H2 | 120.7° | 120.0° |
| C4 | C41 | C32 | H3 | 120.6° | 120.0° |
| C4 | C41 | C32 | C31 | 134.0° | 180.0° |
| C41 | C4 | O41 | H1 | 179.2° | 180.0° |
| C4 | C41 | H2 | H3 | 118.0° | 120.0° |
| C4 | C41 | C32 | H4 | 13.0° | 60.0° |
| C4 | C41 | C32 | H5 | 105.0° | 60.0° |
| O22 | C2 | C21 | C22 | 68.4° | 180.0° |
| O22 | C2 | C21 | C12 | 56.1° | 60.0° |
| O22 | C2 | C21 | H17 | 174.9° | 60.0° |
| C2 | C21 | C22 | C12 | 126.2° | 120.0° |
| C2 | C21 | C22 | H17 | 116.7° | 120.0° |
| C2 | C21 | C22 | C31 | 79.4° | 65.1° |
| C2 | C21 | C12 | H17 | 118.7° | 120.0° |
| C2 | C21 | C12 | C11 | 25.7° | 65.0° |
| C2 | C21 | C22 | H7 | 158.6° | 55.0° |
| C2 | C21 | C22 | H8 | 42.6° | 175.0° |
| C21 | C2 | O22 | H9 | 179.9° | 180.0° |
| C2 | C21 | C12 | H14 | 147.1° | 55.0° |
| C2 | C21 | C12 | H15 | 95.6° | 175.0° |
| O31 | C3 | C31 | C22 | 164.9° | 60.0° |
| O31 | C3 | C31 | C32 | 79.0° | 180.0° |
| O31 | C3 | C31 | H18 | 42.5° | 60.0° |
| C3 | C31 | C22 | C21 | 83.3° | 65.0° |
| C3 | C31 | C22 | C32 | 121.4° | 120.0° |
| C3 | C31 | C22 | H18 | 122.2° | 120.0° |
| C3 | C31 | C32 | C41 | 22.8° | 65.0° |
| C3 | C31 | C32 | H18 | 121.5° | 120.0° |
| C3 | C31 | C32 | H4 | 98.1° | 55.0° |
| C3 | C31 | C32 | H5 | 143.8° | 175.0° |
| C31 | C3 | O31 | H6 | 179.1° | 180.0° |
| C3 | C31 | C22 | H7 | 154.7° | 175.0° |
| C3 | C31 | C22 | H8 | 38.7° | 54.9° |
| C21 | C22 | C31 | H7 | 122.0° | 120.0° |
| C21 | C22 | C31 | H8 | 122.0° | 119.9° |
| C22 | C21 | C12 | H17 | 117.0° | 120.0° |
| C21 | C22 | C31 | C32 | 155.3° | 175.0° |
| C22 | C21 | C12 | C11 | 150.0° | 175.1° |
| C21 | C22 | H7 | H8 | 113.3° | 120.0° |
| C22 | C21 | C12 | H14 | 88.7° | 65.0° |
| C22 | C21 | C12 | H15 | 28.7° | 55.0° |
| C21 | C22 | C31 | H18 | 38.9° | 55.0° |
| C22 | C31 | C32 | C41 | 144.9° | 175.0° |
| C31 | C22 | C21 | C12 | 46.8° | 175.0° |
| C22 | C31 | C32 | H18 | 116.4° | 120.0° |
| C22 | C31 | C32 | H4 | 23.9° | 65.0° |
| C22 | C31 | C32 | H5 | 94.1° | 54.9° |
| C31 | C22 | H7 | H8 | 113.4° | 120.0° |
| C31 | C22 | C21 | H17 | 163.9° | 55.0° |
| C41 | C32 | C31 | H4 | 121.0° | 120.1° |
| C41 | C32 | C31 | H5 | 121.0° | 120.0° |
| C32 | C41 | H2 | H3 | 118.0° | 120.0° |
| C41 | C32 | H4 | H5 | 116.9° | 120.1° |
| C41 | C32 | C31 | H18 | 98.7° | 55.0° |
| C21 | C12 | C11 | H14 | 121.3° | 120.0° |
| C21 | C12 | C11 | H15 | 121.3° | 120.0° |
| C21 | C12 | C11 | C1 | 95.5° | 175.0° |
| C21 | C12 | C11 | C10 | 145.5° | 65.0° |
| C12 | C21 | C22 | H7 | 75.2° | 65.0° |
| C12 | C21 | C22 | H8 | 168.8° | 55.1° |
| C21 | C12 | C11 | H13 | 24.4° | 55.0° |
| C21 | C12 | H14 | H15 | 115.7° | 120.0° |
| C31 | C32 | C41 | H2 | 105.4° | 60.0° |
| C31 | C32 | C41 | H3 | 13.3° | 60.0° |
| C31 | C32 | H4 | H5 | 116.9° | 119.9° |
| C32 | C31 | C22 | H7 | 33.3° | 55.0° |
| C32 | C31 | C22 | H8 | 82.7° | 65.1° |
| C12 | C11 | C1 | C10 | 114.0° | 120.0° |
| C12 | C11 | C1 | H13 | 120.1° | 120.1° |
| C12 | C11 | C10 | H13 | 121.3° | 120.0° |
| C12 | C11 | C1 | O12 | 14.2° | 0.1° |
| C12 | C11 | C1 | O11 | 162.8° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H11 | 60.0° | 60.0° |
| C12 | C11 | C10 | H12 | 60.0° | 60.0° |
| C11 | C12 | H14 | H15 | 115.7° | 120.0° |
| C11 | C12 | C21 | H17 | 93.0° | 55.0° |
| C1 | C11 | C10 | H13 | 126.0° | 120.0° |
| C11 | C1 | O12 | O11 | 177.3° | 179.9° |
| C1 | C11 | C10 | H10 | 67.3° | 60.0° |
| C1 | C11 | C10 | H11 | 172.7° | 180.0° |
| C1 | C11 | C10 | H12 | 52.7° | 60.0° |
| C1 | C11 | C12 | H14 | 143.1° | 55.0° |
| C1 | C11 | C12 | H15 | 25.8° | 64.9° |
| C11 | C1 | O11 | H16 | 177.0° | 179.9° |
| C10 | C11 | C1 | O12 | 99.8° | 120.0° |
| C10 | C11 | C1 | O11 | 83.2° | 60.0° |
| C11 | C10 | H10 | H11 | 120.0° | 120.0° |
| C11 | C10 | H10 | H12 | 120.0° | 120.0° |
| C11 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C11 | C12 | H14 | 24.1° | 175.0° |
| C10 | C11 | C12 | H15 | 93.2° | 55.0° |
| O12 | C1 | C11 | H13 | 134.3° | 120.0° |
| O12 | C1 | O11 | H16 | 0.0° | 0.0° |
| O11 | C1 | C11 | H13 | 42.7° | 59.9° |
| H2 | C41 | C32 | H4 | 133.6° | 180.0° |
| H2 | C41 | C32 | H5 | 15.6° | 60.0° |
| H3 | C41 | C32 | H4 | 107.7° | 60.0° |
| H3 | C41 | C32 | H5 | 134.3° | 180.0° |
| H4 | C32 | C31 | H18 | 140.3° | 175.1° |
| H5 | C32 | C31 | H18 | 22.3° | 65.0° |
| H7 | C22 | C21 | H17 | 41.9° | 175.0° |
| H7 | C22 | C31 | H18 | 83.1° | 65.0° |
| H8 | C22 | C21 | H17 | 74.1° | 64.9° |
| H8 | C22 | C31 | H18 | 160.9° | 175.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H10 | C10 | C11 | H13 | 58.7° | 60.0° |
| H11 | C10 | C11 | H13 | 61.3° | 60.0° |
| H12 | C10 | C11 | H13 | 178.7° | 180.0° |
| H13 | C11 | C12 | H14 | 96.9° | 65.0° |
| H13 | C11 | C12 | H15 | 145.8° | 175.0° |
| H14 | C12 | C21 | H17 | 28.3° | 175.0° |
| H15 | C12 | C21 | H17 | 145.7° | 65.0° |
