PRD_900098
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O1 | C11 | sing | 1.43Å | 1.39Å | |
| O21 | C21 | sing | 1.43Å | 1.40Å | |
| C11 | C21 | sing | 1.53Å | 1.53Å | |
| C11 | O51 | sing | 1.43Å | 1.39Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C21 | C31 | sing | 1.53Å | 1.48Å | |
| O51 | C51 | sing | 1.43Å | 1.38Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C31 | O31 | sing | 1.43Å | 1.42Å | |
| C31 | C41 | sing | 1.53Å | 1.48Å | |
| C51 | C41 | sing | 1.53Å | 1.54Å | |
| C51 | C61 | sing | 1.53Å | 1.54Å | |
| C1 | S1 | sing | 1.81Å | 1.78Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C41 | O41 | sing | 1.43Å | 1.46Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C61 | S1 | sing | 1.81Å | 1.75Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| O6 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C51 | H16 | sing | 1.09Å | 1.10Å | |
| C41 | H17 | sing | 1.09Å | 1.10Å | |
| O41 | H18 | sing | 0.97Å | 0.95Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| O31 | H20 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O21 | H22 | sing | 0.97Å | 0.95Å | |
| C61 | H23 | sing | 1.09Å | 1.10Å | |
| C61 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C11 | 104.6° | 114.0° |
| O1 | C7 | H13 | 109.5° | 109.5° |
| O1 | C7 | H14 | 109.5° | 109.4° |
| O1 | C7 | H15 | 109.5° | 109.5° |
| O6 | C6 | C5 | 108.9° | 109.5° |
| O6 | C6 | H2 | 109.6° | 109.5° |
| O6 | C6 | H3 | 109.6° | 109.4° |
| C6 | O6 | H4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 106.9° | 109.5° |
| C6 | C5 | C4 | 115.7° | 109.5° |
| C6 | C5 | H1 | 108.7° | 109.5° |
| C5 | C6 | H2 | 109.6° | 109.5° |
| C5 | C6 | H3 | 109.6° | 109.5° |
| O1 | C11 | C21 | 118.2° | 109.5° |
| O1 | C11 | O51 | 91.5° | 109.5° |
| O1 | C11 | H12 | 112.7° | 109.5° |
| O21 | C21 | C11 | 113.4° | 109.5° |
| O21 | C21 | C31 | 105.2° | 109.5° |
| O21 | C21 | H21 | 112.0° | 109.6° |
| C21 | O21 | H22 | 109.5° | 113.9° |
| C21 | C11 | O51 | 109.6° | 109.4° |
| C11 | C21 | C31 | 105.1° | 109.1° |
| C21 | C11 | H12 | 110.6° | 109.5° |
| C11 | C21 | H21 | 110.1° | 109.5° |
| C11 | O51 | C51 | 118.0° | 114.1° |
| O51 | C11 | H12 | 112.8° | 109.5° |
| O5 | C5 | C4 | 106.7° | 109.4° |
| C5 | O5 | C1 | 112.8° | 114.1° |
| O5 | C5 | H1 | 110.1° | 109.4° |
| C5 | C4 | O4 | 109.4° | 109.5° |
| C5 | C4 | C3 | 107.4° | 109.2° |
| C4 | C5 | H1 | 108.6° | 109.5° |
| C5 | C4 | H6 | 108.3° | 109.5° |
| O4 | C4 | C3 | 113.9° | 109.6° |
| O4 | C4 | H6 | 109.5° | 109.6° |
| C4 | O4 | H8 | 109.5° | 113.9° |
| C21 | C31 | O31 | 116.0° | 109.5° |
| C21 | C31 | C41 | 107.6° | 109.1° |
| C21 | C31 | H19 | 109.2° | 109.7° |
| C31 | C21 | H21 | 110.7° | 109.5° |
| O51 | C51 | C41 | 113.2° | 109.4° |
| O51 | C51 | C61 | 95.6° | 109.5° |
| O51 | C51 | H16 | 111.2° | 109.5° |
| O5 | C1 | S1 | 102.0° | 109.5° |
| O5 | C1 | C2 | 114.9° | 109.4° |
| O5 | C1 | H7 | 111.0° | 109.5° |
| C4 | C3 | O3 | 111.4° | 109.5° |
| C4 | C3 | C2 | 112.0° | 109.1° |
| C3 | C4 | H6 | 108.1° | 109.5° |
| C4 | C3 | H9 | 106.8° | 109.6° |
| O31 | C31 | C41 | 104.3° | 109.5° |
| O31 | C31 | H19 | 110.2° | 109.5° |
| C31 | O31 | H20 | 109.5° | 114.0° |
| C31 | C41 | C51 | 114.7° | 109.2° |
| C31 | C41 | O41 | 97.4° | 109.5° |
| C31 | C41 | H17 | 109.8° | 109.6° |
| C41 | C31 | H19 | 109.2° | 109.6° |
| C41 | C51 | C61 | 118.3° | 109.5° |
| C51 | C41 | O41 | 115.2° | 109.5° |
| C41 | C51 | H16 | 108.9° | 109.4° |
| C51 | C41 | H17 | 109.0° | 109.5° |
| C51 | C61 | S1 | 97.9° | 109.5° |
| C61 | C51 | H16 | 109.0° | 109.5° |
| C51 | C61 | H23 | 112.3° | 109.5° |
| C51 | C61 | H24 | 112.3° | 109.5° |
| S1 | C1 | C2 | 112.4° | 109.5° |
| C1 | S1 | C61 | 135.6° | 103.0° |
| S1 | C1 | H7 | 106.8° | 109.5° |
| C1 | C2 | C3 | 108.8° | 109.2° |
| C1 | C2 | O2 | 109.7° | 109.5° |
| C1 | C2 | H5 | 107.6° | 109.6° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| O41 | C41 | H17 | 110.2° | 109.5° |
| C41 | O41 | H18 | 109.5° | 114.1° |
| O3 | C3 | C2 | 111.4° | 109.5° |
| O3 | C3 | H9 | 108.1° | 109.5° |
| C3 | O3 | H10 | 109.5° | 114.0° |
| C3 | C2 | O2 | 114.2° | 109.5° |
| C3 | C2 | H5 | 107.6° | 109.6° |
| C2 | C3 | H9 | 106.8° | 109.6° |
| S1 | C61 | H23 | 112.3° | 109.5° |
| S1 | C61 | H24 | 112.3° | 109.5° |
| O2 | C2 | H5 | 108.7° | 109.5° |
| C2 | O2 | H11 | 109.5° | 114.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H15 | 109.4° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H23 | C61 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O1 | C11 | C21 | 45.5° | 175.0° |
| C7 | O1 | C11 | O51 | 158.8° | 65.1° |
| C7 | O1 | C11 | H12 | 85.7° | 55.0° |
| O1 | C7 | H13 | H14 | 120.0° | 120.0° |
| O1 | C7 | H13 | H15 | 120.0° | 120.0° |
| O1 | C7 | H14 | H15 | 120.0° | 120.0° |
| O6 | C6 | C5 | H2 | 119.9° | 120.0° |
| O6 | C6 | C5 | H3 | 119.9° | 120.0° |
| O6 | C6 | C5 | O5 | 51.3° | 65.0° |
| O6 | C6 | C5 | C4 | 67.4° | 175.1° |
| O6 | C6 | C5 | H1 | 170.2° | 55.0° |
| O6 | C6 | H2 | H3 | 120.2° | 120.0° |
| C6 | C5 | O5 | C4 | 124.4° | 120.0° |
| C6 | C5 | O5 | H1 | 117.9° | 120.0° |
| C6 | C5 | C4 | H1 | 122.5° | 120.1° |
| C6 | C5 | C4 | O4 | 51.2° | 62.5° |
| C6 | C5 | O5 | C1 | 168.9° | 178.9° |
| C6 | C5 | C4 | C3 | 175.3° | 177.6° |
| C5 | C6 | H2 | H3 | 120.3° | 120.0° |
| C5 | C6 | O6 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H6 | 68.1° | 57.7° |
| O1 | C11 | C21 | O21 | 75.4° | 62.5° |
| O1 | C11 | C21 | O51 | 102.9° | 120.0° |
| O1 | C11 | C21 | H12 | 132.1° | 120.1° |
| O1 | C11 | O51 | H12 | 115.5° | 120.1° |
| O1 | C11 | C21 | C31 | 170.2° | 177.6° |
| O1 | C11 | O51 | C51 | 176.4° | 178.9° |
| C11 | O1 | C7 | H13 | 180.0° | 180.0° |
| C11 | O1 | C7 | H14 | 60.0° | 60.0° |
| C11 | O1 | C7 | H15 | 60.0° | 60.0° |
| O1 | C11 | C21 | H21 | 50.9° | 57.7° |
| O21 | C21 | C11 | C31 | 114.4° | 119.9° |
| O21 | C21 | C11 | H21 | 126.3° | 120.3° |
| O21 | C21 | C11 | O51 | 178.3° | 177.5° |
| O21 | C21 | C31 | H21 | 121.2° | 120.2° |
| O21 | C21 | C31 | O31 | 59.1° | 63.3° |
| O21 | C21 | C31 | C41 | 175.4° | 176.9° |
| O21 | C21 | C11 | H12 | 56.7° | 57.5° |
| O21 | C21 | C31 | H19 | 66.2° | 56.9° |
| C21 | C11 | O51 | H12 | 123.7° | 120.0° |
| C11 | C21 | C31 | H21 | 118.8° | 119.9° |
| C21 | C11 | O51 | C51 | 55.6° | 61.2° |
| C11 | C21 | C31 | O31 | 179.1° | 176.8° |
| C11 | C21 | C31 | C41 | 64.6° | 57.0° |
| C11 | C21 | C31 | H19 | 53.8° | 63.0° |
| C11 | C21 | O21 | H22 | 180.0° | 60.0° |
| O51 | C11 | C21 | C31 | 67.3° | 57.6° |
| C11 | O51 | C51 | C41 | 39.0° | 61.1° |
| C11 | O51 | C51 | C61 | 163.1° | 178.8° |
| C11 | O51 | C51 | H16 | 84.0° | 58.8° |
| O51 | C11 | C21 | H21 | 52.0° | 62.2° |
| O5 | C5 | C4 | H1 | 118.7° | 119.9° |
| O5 | C5 | C4 | O4 | 170.0° | 177.5° |
| O5 | C5 | C4 | C3 | 65.9° | 57.6° |
| C5 | O5 | C1 | S1 | 179.4° | 178.9° |
| C5 | O5 | C1 | C2 | 57.5° | 61.1° |
| O5 | C5 | C6 | H2 | 171.2° | 175.0° |
| O5 | C5 | C6 | H3 | 68.6° | 55.0° |
| O5 | C5 | C4 | H6 | 50.6° | 62.3° |
| C5 | O5 | C1 | H7 | 67.2° | 58.8° |
| C5 | C4 | O4 | C3 | 120.3° | 119.7° |
| C5 | C4 | O4 | H6 | 118.6° | 120.1° |
| C4 | C5 | O5 | C1 | 66.7° | 61.1° |
| C5 | C4 | C3 | H6 | 116.7° | 119.8° |
| C5 | C4 | C3 | O3 | 176.5° | 176.8° |
| C5 | C4 | C3 | C2 | 57.9° | 57.0° |
| C4 | C5 | C6 | H2 | 52.5° | 55.1° |
| C4 | C5 | C6 | H3 | 172.7° | 65.0° |
| C5 | C4 | O4 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | H9 | 58.6° | 63.0° |
| O4 | C4 | C3 | H6 | 121.9° | 120.3° |
| O4 | C4 | C3 | O3 | 55.1° | 63.3° |
| O4 | C4 | C3 | C2 | 179.3° | 176.9° |
| O4 | C4 | C5 | H1 | 71.3° | 57.6° |
| O4 | C4 | C3 | H9 | 62.7° | 56.9° |
| C21 | C31 | O31 | C41 | 118.2° | 119.6° |
| C21 | C31 | O31 | H19 | 124.7° | 120.3° |
| C21 | C31 | C41 | H19 | 118.5° | 120.0° |
| C21 | C31 | C41 | C51 | 51.4° | 57.0° |
| C21 | C31 | C41 | O41 | 173.5° | 176.9° |
| C31 | C21 | C11 | H12 | 57.6° | 62.4° |
| C21 | C31 | C41 | H17 | 71.8° | 63.0° |
| C21 | C31 | O31 | H20 | 180.0° | 60.4° |
| C31 | C21 | O21 | H22 | 65.7° | 179.7° |
| O51 | C51 | C41 | C31 | 36.6° | 57.6° |
| O51 | C51 | C41 | C61 | 110.6° | 120.0° |
| O51 | C51 | C41 | H16 | 124.2° | 119.9° |
| O51 | C51 | C61 | H16 | 114.7° | 120.0° |
| O51 | C51 | C41 | O41 | 148.4° | 177.5° |
| O51 | C51 | C61 | S1 | 113.3° | 65.0° |
| C51 | O51 | C11 | H12 | 68.1° | 58.8° |
| O51 | C51 | C41 | H17 | 87.1° | 62.4° |
| O51 | C51 | C61 | H23 | 128.6° | 55.0° |
| O51 | C51 | C61 | H24 | 4.7° | 175.0° |
| O5 | C1 | S1 | C2 | 123.5° | 119.9° |
| O5 | C1 | S1 | H7 | 116.5° | 120.0° |
| O5 | C1 | C2 | H7 | 125.6° | 119.9° |
| O5 | C1 | C2 | C3 | 44.8° | 57.6° |
| O5 | C1 | S1 | C61 | 42.4° | 65.0° |
| O5 | C1 | C2 | O2 | 170.4° | 177.5° |
| C1 | O5 | C5 | H1 | 51.0° | 58.9° |
| O5 | C1 | C2 | H5 | 71.5° | 62.4° |
| C4 | C3 | C2 | C1 | 46.2° | 57.0° |
| C4 | C3 | O3 | C2 | 125.9° | 119.6° |
| C4 | C3 | O3 | H9 | 117.0° | 120.2° |
| C4 | C3 | C2 | H9 | 116.6° | 120.0° |
| C4 | C3 | C2 | O2 | 169.1° | 176.9° |
| C3 | C4 | C5 | H1 | 52.8° | 62.3° |
| C4 | C3 | C2 | H5 | 70.1° | 63.0° |
| C3 | C4 | O4 | H8 | 59.8° | 60.3° |
| C4 | C3 | O3 | H10 | 180.0° | 180.0° |
| O31 | C31 | C41 | H19 | 117.8° | 120.1° |
| O31 | C31 | C41 | C51 | 175.2° | 176.8° |
| O31 | C31 | C41 | O41 | 62.7° | 63.2° |
| O31 | C31 | C41 | H17 | 52.0° | 56.9° |
| O31 | C31 | C21 | H21 | 62.1° | 57.0° |
| C31 | C41 | C51 | O41 | 111.8° | 119.9° |
| C31 | C41 | C51 | H17 | 123.6° | 120.0° |
| C31 | C41 | C51 | C61 | 147.2° | 177.6° |
| C31 | C41 | O41 | H17 | 114.4° | 120.2° |
| C31 | C41 | C51 | H16 | 87.7° | 62.4° |
| C31 | C41 | O41 | H18 | 180.0° | 60.3° |
| C41 | C31 | O31 | H20 | 61.9° | 180.0° |
| C41 | C31 | C21 | H21 | 54.2° | 62.9° |
| C41 | C51 | C61 | H16 | 125.1° | 120.0° |
| C51 | C41 | O41 | H17 | 123.9° | 120.1° |
| C41 | C51 | C61 | S1 | 126.5° | 175.1° |
| C51 | C41 | O41 | H18 | 58.3° | 180.0° |
| C51 | C41 | C31 | H19 | 67.0° | 63.0° |
| C41 | C51 | C61 | H23 | 8.4° | 64.9° |
| C41 | C51 | C61 | H24 | 115.5° | 55.0° |
| C51 | C61 | S1 | C1 | 112.5° | 180.0° |
| C61 | C51 | C41 | O41 | 101.0° | 62.5° |
| C51 | C61 | S1 | H23 | 118.1° | 120.0° |
| C51 | C61 | S1 | H24 | 118.0° | 120.0° |
| C61 | C51 | C41 | H17 | 23.5° | 57.6° |
| C51 | C61 | H23 | H24 | 125.4° | 120.0° |
| S1 | C1 | C2 | H7 | 118.4° | 120.1° |
| S1 | C1 | C2 | C3 | 160.9° | 177.6° |
| S1 | C1 | C2 | O2 | 73.5° | 62.5° |
| S1 | C1 | C2 | H5 | 44.5° | 57.6° |
| C1 | S1 | C61 | H23 | 129.5° | 60.0° |
| C1 | S1 | C61 | H24 | 5.6° | 60.0° |
| C1 | C2 | C3 | O3 | 171.8° | 176.9° |
| C1 | C2 | C3 | O2 | 122.9° | 119.9° |
| C1 | C2 | C3 | H5 | 116.3° | 120.0° |
| C2 | C1 | S1 | C61 | 81.1° | 175.0° |
| C1 | C2 | O2 | H5 | 117.4° | 120.1° |
| C1 | C2 | C3 | H9 | 70.4° | 63.0° |
| C1 | C2 | O2 | H11 | 180.0° | 60.1° |
| O41 | C41 | C51 | H16 | 24.1° | 57.6° |
| O41 | C41 | C31 | H19 | 55.1° | 56.9° |
| O3 | C3 | C2 | H9 | 117.8° | 120.2° |
| O3 | C3 | C2 | O2 | 65.3° | 63.2° |
| O3 | C3 | C2 | H5 | 55.5° | 56.9° |
| O3 | C3 | C4 | H6 | 66.8° | 57.0° |
| C3 | C2 | O2 | H5 | 120.2° | 120.2° |
| C2 | C3 | C4 | H6 | 58.8° | 62.9° |
| C3 | C2 | C1 | H7 | 80.7° | 62.3° |
| C2 | C3 | O3 | H10 | 54.1° | 60.4° |
| C3 | C2 | O2 | H11 | 57.6° | 179.8° |
| C61 | S1 | C1 | H7 | 159.0° | 55.0° |
| S1 | C61 | C51 | H16 | 1.4° | 55.1° |
| S1 | C61 | H23 | H24 | 125.4° | 120.0° |
| O2 | C2 | C1 | H7 | 44.9° | 57.6° |
| O2 | C2 | C3 | H9 | 52.5° | 56.9° |
| H1 | C5 | C6 | H2 | 70.0° | 65.0° |
| H1 | C5 | C6 | H3 | 50.3° | 175.0° |
| H1 | C5 | C4 | H6 | 169.4° | 177.8° |
| H2 | C6 | O6 | H4 | 60.1° | 60.0° |
| H3 | C6 | O6 | H4 | 60.1° | 60.0° |
| H5 | C2 | C1 | H7 | 163.0° | 177.6° |
| H5 | C2 | C3 | H9 | 173.3° | 177.0° |
| H5 | C2 | O2 | H11 | 62.6° | 60.0° |
| H6 | C4 | O4 | H8 | 61.4° | 59.9° |
| H6 | C4 | C3 | H9 | 175.4° | 177.2° |
| H9 | C3 | O3 | H10 | 63.0° | 59.8° |
| H12 | C11 | C21 | H21 | 176.9° | 177.8° |
| H13 | C7 | H14 | H15 | 119.9° | 120.0° |
| H16 | C51 | C41 | H17 | 148.7° | 177.7° |
| H16 | C51 | C61 | H23 | 116.7° | 175.1° |
| H16 | C51 | C61 | H24 | 119.4° | 65.0° |
| H17 | C41 | O41 | H18 | 65.7° | 59.9° |
| H17 | C41 | C31 | H19 | 169.8° | 177.0° |
| H19 | C31 | O31 | H20 | 55.2° | 59.9° |
| H19 | C31 | C21 | H21 | 172.7° | 177.2° |
| H21 | C21 | O21 | H22 | 54.7° | 60.2° |
