PRD_900102
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | C41 | sing | 1.43Å | 1.45Å | |
| C41 | C51 | sing | 1.53Å | 1.55Å | |
| C41 | C31 | sing | 1.53Å | 1.56Å | |
| C51 | C61 | sing | 1.53Å | 1.55Å | |
| C51 | O01 | sing | 1.43Å | 1.46Å | |
| C61 | O61 | sing | 1.43Å | 1.44Å | |
| O01 | C11 | sing | 1.43Å | 1.46Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C21 | sing | 1.53Å | 1.54Å | |
| O11 | C71 | sing | 1.43Å | 1.45Å | |
| C21 | O21 | sing | 1.43Å | 1.43Å | |
| C21 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | S12 | sing | 1.81Å | 1.84Å | |
| S12 | C12 | sing | 1.81Å | 1.81Å | |
| C12 | O02 | sing | 1.43Å | 1.45Å | |
| C12 | C22 | sing | 1.53Å | 1.54Å | |
| O02 | C52 | sing | 1.43Å | 1.45Å | |
| C52 | C62 | sing | 1.53Å | 1.52Å | |
| C52 | C42 | sing | 1.53Å | 1.53Å | |
| C62 | O62 | sing | 1.43Å | 1.46Å | |
| C42 | O42 | sing | 1.43Å | 1.43Å | |
| C42 | C32 | sing | 1.53Å | 1.54Å | |
| C32 | O32 | sing | 1.43Å | 1.45Å | |
| C32 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | O22 | sing | 1.43Å | 1.45Å | |
| O41 | HO41 | sing | 0.97Å | 0.95Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| O61 | HO61 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C71 | H71 | sing | 1.09Å | 1.10Å | |
| C71 | H71A | sing | 1.09Å | 1.10Å | |
| C71 | H71B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C62 | H62 | sing | 1.09Å | 1.10Å | |
| C62 | H62A | sing | 1.09Å | 1.10Å | |
| O62 | HO62 | sing | 0.97Å | 0.95Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O41 | C41 | C51 | 106.4° | 109.5° |
| O41 | C41 | C31 | 111.2° | 109.5° |
| C41 | O41 | HO41 | 109.5° | 114.0° |
| O41 | C41 | H41 | 111.2° | 109.6° |
| C51 | C41 | C31 | 111.8° | 109.1° |
| C41 | C51 | C61 | 115.0° | 109.4° |
| C41 | C51 | O01 | 108.7° | 109.4° |
| C51 | C41 | H41 | 110.6° | 109.5° |
| C41 | C51 | H51 | 106.0° | 109.5° |
| C41 | C31 | C21 | 114.3° | 109.0° |
| C41 | C31 | S12 | 113.3° | 109.5° |
| C31 | C41 | H41 | 105.8° | 109.6° |
| C41 | C31 | H31 | 102.6° | 109.6° |
| C61 | C51 | O01 | 108.8° | 109.5° |
| C51 | C61 | O61 | 110.3° | 109.4° |
| C61 | C51 | H51 | 106.0° | 109.5° |
| C51 | C61 | H61 | 109.2° | 109.5° |
| C51 | C61 | H61A | 109.1° | 109.5° |
| C51 | O01 | C11 | 114.5° | 114.1° |
| O01 | C51 | H51 | 112.5° | 109.5° |
| O61 | C61 | H61 | 109.2° | 109.4° |
| O61 | C61 | H61A | 109.0° | 109.5° |
| C61 | O61 | HO61 | 109.5° | 114.0° |
| O01 | C11 | O11 | 112.4° | 109.5° |
| O01 | C11 | C21 | 110.7° | 109.4° |
| O01 | C11 | H11 | 104.9° | 109.5° |
| O11 | C11 | C21 | 102.9° | 109.5° |
| C11 | O11 | C71 | 112.0° | 114.0° |
| O11 | C11 | H11 | 112.3° | 109.5° |
| C11 | C21 | O21 | 110.6° | 109.5° |
| C11 | C21 | C31 | 112.0° | 109.2° |
| C21 | C11 | H11 | 114.0° | 109.5° |
| C11 | C21 | H21 | 107.1° | 109.5° |
| O11 | C71 | H71 | 109.5° | 109.5° |
| O11 | C71 | H71A | 109.4° | 109.4° |
| O11 | C71 | H71B | 109.5° | 109.5° |
| O21 | C21 | C31 | 110.1° | 109.5° |
| O21 | C21 | H21 | 109.1° | 109.5° |
| C21 | O21 | HO21 | 109.5° | 114.0° |
| C21 | C31 | S12 | 107.6° | 109.6° |
| C31 | C21 | H21 | 107.7° | 109.6° |
| C21 | C31 | H31 | 108.8° | 109.5° |
| C31 | S12 | C12 | 101.9° | 103.0° |
| S12 | C31 | H31 | 110.0° | 109.6° |
| S12 | C12 | O02 | 111.1° | 109.5° |
| S12 | C12 | C22 | 112.7° | 109.5° |
| S12 | C12 | H12 | 106.1° | 109.5° |
| O02 | C12 | C22 | 109.6° | 109.4° |
| C12 | O02 | C52 | 114.7° | 114.1° |
| O02 | C12 | H12 | 109.4° | 109.5° |
| C12 | C22 | C32 | 112.8° | 109.1° |
| C12 | C22 | O22 | 109.1° | 109.5° |
| C22 | C12 | H12 | 107.8° | 109.5° |
| C12 | C22 | H22 | 107.8° | 109.5° |
| O02 | C52 | C62 | 107.1° | 109.5° |
| O02 | C52 | C42 | 106.5° | 109.4° |
| O02 | C52 | H52 | 114.2° | 109.5° |
| C62 | C52 | C42 | 113.0° | 109.5° |
| C52 | C62 | O62 | 107.2° | 109.5° |
| C62 | C52 | H52 | 107.9° | 109.4° |
| C52 | C62 | H62 | 110.3° | 109.5° |
| C52 | C62 | H62A | 110.7° | 109.5° |
| C52 | C42 | O42 | 108.7° | 109.5° |
| C52 | C42 | C32 | 108.6° | 109.2° |
| C42 | C52 | H52 | 108.4° | 109.5° |
| C52 | C42 | H42 | 110.5° | 109.5° |
| O62 | C62 | H62 | 110.2° | 109.5° |
| O62 | C62 | H62A | 110.7° | 109.5° |
| C62 | O62 | HO62 | 109.5° | 114.0° |
| O42 | C42 | C32 | 109.6° | 109.6° |
| O42 | C42 | H42 | 109.6° | 109.5° |
| C42 | O42 | HO42 | 109.5° | 113.9° |
| C42 | C32 | O32 | 106.5° | 109.5° |
| C42 | C32 | C22 | 114.5° | 109.0° |
| C32 | C42 | H42 | 109.7° | 109.6° |
| C42 | C32 | H32 | 107.0° | 109.5° |
| O32 | C32 | C22 | 105.6° | 109.6° |
| O32 | C32 | H32 | 115.6° | 109.6° |
| C32 | O32 | HO32 | 109.5° | 114.0° |
| C32 | C22 | O22 | 110.7° | 109.5° |
| C22 | C32 | H32 | 107.9° | 109.6° |
| C32 | C22 | H22 | 106.2° | 109.6° |
| O22 | C22 | H22 | 110.1° | 109.6° |
| C22 | O22 | HO22 | 109.5° | 114.0° |
| H61 | C61 | H61A | 110.1° | 109.5° |
| H71 | C71 | H71A | 109.5° | 109.5° |
| H71 | C71 | H71B | 109.4° | 109.5° |
| H71A | C71 | H71B | 109.5° | 109.5° |
| H62 | C62 | H62A | 107.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O41 | C41 | C51 | C31 | 121.6° | 119.9° |
| O41 | C41 | C51 | H41 | 120.9° | 120.2° |
| O41 | C41 | C31 | H41 | 120.8° | 120.2° |
| O41 | C41 | C51 | C61 | 64.2° | 62.5° |
| O41 | C41 | C51 | O01 | 173.6° | 177.5° |
| O41 | C41 | C31 | C21 | 163.1° | 176.8° |
| O41 | C41 | C31 | S12 | 73.0° | 63.3° |
| O41 | C41 | C51 | H51 | 52.5° | 57.5° |
| O41 | C41 | C31 | H31 | 45.5° | 57.0° |
| C51 | C41 | C31 | H41 | 120.4° | 120.0° |
| C41 | C51 | C61 | O01 | 122.1° | 119.9° |
| C41 | C51 | C61 | H51 | 116.7° | 120.0° |
| C41 | C51 | O01 | H51 | 117.1° | 120.0° |
| C41 | C51 | C61 | O61 | 133.7° | 175.0° |
| C41 | C51 | O01 | C11 | 63.4° | 61.2° |
| C51 | C41 | C31 | C21 | 44.3° | 57.0° |
| C51 | C41 | C31 | S12 | 168.2° | 176.9° |
| C51 | C41 | O41 | HO41 | 105.9° | 60.1° |
| C41 | C51 | C61 | H61 | 13.7° | 55.0° |
| C41 | C51 | C61 | H61A | 106.6° | 65.0° |
| C51 | C41 | C31 | H31 | 73.3° | 62.9° |
| C31 | C41 | C51 | C61 | 174.2° | 177.6° |
| C31 | C41 | C51 | O01 | 52.1° | 57.6° |
| C41 | C31 | C21 | C11 | 42.6° | 57.0° |
| C41 | C31 | C21 | O21 | 80.9° | 62.9° |
| C41 | C31 | C21 | S12 | 126.9° | 119.9° |
| C41 | C31 | C21 | H31 | 114.0° | 119.9° |
| C41 | C31 | S12 | H31 | 114.1° | 120.2° |
| C41 | C31 | S12 | C12 | 81.5° | 175.0° |
| C31 | C41 | O41 | HO41 | 16.0° | 179.7° |
| C31 | C41 | C51 | H51 | 69.1° | 62.4° |
| C41 | C31 | C21 | H21 | 160.2° | 176.9° |
| C61 | C51 | O01 | H51 | 117.1° | 120.1° |
| C51 | C61 | O61 | H61 | 120.0° | 120.0° |
| C51 | C61 | O61 | H61A | 119.7° | 120.0° |
| C61 | C51 | O01 | C11 | 170.8° | 178.9° |
| C61 | C51 | C41 | H41 | 56.7° | 57.6° |
| C51 | C61 | H61 | H61A | 119.7° | 120.1° |
| C51 | C61 | O61 | HO61 | 144.1° | 180.0° |
| O01 | C51 | C61 | O61 | 104.2° | 65.1° |
| C51 | O01 | C11 | O11 | 51.8° | 58.8° |
| C51 | O01 | C11 | C21 | 62.6° | 61.2° |
| O01 | C51 | C41 | H41 | 65.5° | 62.4° |
| O01 | C51 | C61 | H61 | 135.8° | 175.0° |
| O01 | C51 | C61 | H61A | 15.5° | 54.9° |
| C51 | O01 | C11 | H11 | 174.1° | 178.9° |
| O61 | C61 | C51 | H51 | 17.0° | 55.0° |
| O61 | C61 | H61 | H61A | 119.7° | 120.0° |
| O01 | C11 | O11 | C21 | 119.1° | 119.9° |
| O01 | C11 | O11 | H11 | 117.9° | 120.0° |
| O01 | C11 | C21 | H11 | 117.9° | 120.0° |
| O01 | C11 | O11 | C71 | 111.5° | 70.0° |
| O01 | C11 | C21 | O21 | 73.7° | 62.3° |
| O01 | C11 | C21 | C31 | 49.5° | 57.6° |
| C11 | O01 | C51 | H51 | 53.7° | 58.8° |
| O01 | C11 | C21 | H21 | 167.4° | 177.6° |
| O11 | C11 | C21 | H11 | 121.9° | 120.1° |
| O11 | C11 | C21 | O21 | 166.0° | 177.7° |
| O11 | C11 | C21 | C31 | 70.7° | 62.4° |
| C11 | O11 | C71 | H71 | 38.9° | 180.0° |
| C11 | O11 | C71 | H71A | 81.1° | 60.0° |
| C11 | O11 | C71 | H71B | 158.8° | 60.0° |
| O11 | C11 | C21 | H21 | 47.2° | 57.6° |
| C21 | C11 | O11 | C71 | 129.5° | 170.1° |
| C11 | C21 | O21 | C31 | 124.3° | 119.7° |
| C11 | C21 | O21 | H21 | 117.6° | 120.1° |
| C11 | C21 | C31 | H21 | 117.6° | 120.0° |
| C11 | C21 | C31 | S12 | 169.5° | 176.9° |
| C11 | C21 | O21 | HO21 | 70.0° | 60.0° |
| C11 | C21 | C31 | H31 | 71.4° | 62.9° |
| C71 | O11 | C11 | H11 | 6.4° | 50.0° |
| O11 | C71 | H71 | H71A | 120.0° | 119.9° |
| O11 | C71 | H71 | H71B | 120.0° | 120.0° |
| O11 | C71 | H71A | H71B | 120.0° | 120.0° |
| O21 | C21 | C31 | H21 | 118.9° | 120.1° |
| O21 | C21 | C31 | S12 | 45.9° | 57.0° |
| O21 | C21 | C11 | H11 | 44.1° | 57.7° |
| O21 | C21 | C31 | H31 | 165.1° | 177.2° |
| C21 | C31 | S12 | H31 | 118.4° | 120.2° |
| C21 | C31 | S12 | C12 | 151.1° | 65.4° |
| C21 | C31 | C41 | H41 | 76.1° | 63.0° |
| C31 | C21 | C11 | H11 | 167.4° | 177.6° |
| C31 | C21 | O21 | HO21 | 54.3° | 179.7° |
| C31 | S12 | C12 | O02 | 57.2° | 70.0° |
| C31 | S12 | C12 | C22 | 179.3° | 170.1° |
| S12 | C31 | C41 | H41 | 47.8° | 56.9° |
| S12 | C31 | C21 | H21 | 73.0° | 63.2° |
| C31 | S12 | C12 | H12 | 61.6° | 50.1° |
| S12 | C12 | O02 | C22 | 125.2° | 119.9° |
| S12 | C12 | O02 | H12 | 116.8° | 120.1° |
| S12 | C12 | C22 | H12 | 116.7° | 120.0° |
| S12 | C12 | O02 | C52 | 65.0° | 178.9° |
| S12 | C12 | C22 | C32 | 80.8° | 177.6° |
| S12 | C12 | C22 | O22 | 155.7° | 62.5° |
| C12 | S12 | C31 | H31 | 32.7° | 54.8° |
| S12 | C12 | C22 | H22 | 36.1° | 57.7° |
| O02 | C12 | C22 | H12 | 119.0° | 120.0° |
| C12 | O02 | C52 | C62 | 169.2° | 58.8° |
| C12 | O02 | C52 | C42 | 69.7° | 61.2° |
| O02 | C12 | C22 | C32 | 43.5° | 57.7° |
| O02 | C12 | C22 | O22 | 80.0° | 177.5° |
| C12 | O02 | C52 | H52 | 49.9° | 178.8° |
| O02 | C12 | C22 | H22 | 160.4° | 62.3° |
| C22 | C12 | O02 | C52 | 60.2° | 61.2° |
| C12 | C22 | C32 | C42 | 41.7° | 57.0° |
| C12 | C22 | C32 | O32 | 158.6° | 62.8° |
| C12 | C22 | C32 | O22 | 122.6° | 119.9° |
| C12 | C22 | C32 | H22 | 117.9° | 119.9° |
| C12 | C22 | O22 | H22 | 118.2° | 120.1° |
| C12 | C22 | C32 | H32 | 77.2° | 176.9° |
| C12 | C22 | O22 | HO22 | 105.0° | 60.0° |
| O02 | C52 | C62 | C42 | 117.0° | 119.9° |
| O02 | C52 | C62 | H52 | 123.3° | 120.0° |
| O02 | C52 | C42 | H52 | 123.3° | 120.0° |
| O02 | C52 | C62 | O62 | 68.1° | 66.6° |
| O02 | C52 | C42 | O42 | 179.9° | 62.3° |
| O02 | C52 | C42 | C32 | 60.6° | 57.6° |
| C52 | O02 | C12 | H12 | 178.2° | 58.8° |
| O02 | C52 | C62 | H62 | 171.9° | 173.4° |
| O02 | C52 | C62 | H62A | 52.8° | 53.4° |
| O02 | C52 | C42 | H42 | 59.8° | 177.6° |
| C62 | C52 | C42 | H52 | 119.5° | 120.0° |
| C52 | C62 | O62 | H62 | 120.0° | 120.0° |
| C52 | C62 | O62 | H62A | 120.9° | 120.0° |
| C62 | C52 | C42 | O42 | 62.9° | 177.7° |
| C62 | C52 | C42 | C32 | 177.9° | 62.4° |
| C52 | C62 | H62 | H62A | 120.9° | 120.0° |
| C52 | C62 | O62 | HO62 | 3.8° | 180.0° |
| C62 | C52 | C42 | H42 | 57.5° | 57.6° |
| C42 | C52 | C62 | O62 | 174.9° | 173.5° |
| C52 | C42 | O42 | C32 | 118.6° | 119.7° |
| C52 | C42 | O42 | H42 | 120.9° | 120.1° |
| C52 | C42 | C32 | H42 | 120.9° | 119.9° |
| C52 | C42 | C32 | O32 | 166.4° | 62.9° |
| C52 | C42 | C32 | C22 | 50.0° | 57.0° |
| C42 | C52 | C62 | H62 | 54.9° | 53.5° |
| C42 | C52 | C62 | H62A | 64.2° | 66.5° |
| C52 | C42 | O42 | HO42 | 69.3° | 180.0° |
| C52 | C42 | C32 | H32 | 69.4° | 176.9° |
| O62 | C62 | C52 | H52 | 55.2° | 53.4° |
| O62 | C62 | H62 | H62A | 120.9° | 120.0° |
| O42 | C42 | C32 | H42 | 120.4° | 120.2° |
| O42 | C42 | C32 | O32 | 74.9° | 177.2° |
| O42 | C42 | C32 | C22 | 168.7° | 62.9° |
| O42 | C42 | C52 | H52 | 56.6° | 57.7° |
| O42 | C42 | C32 | H32 | 49.3° | 57.0° |
| C42 | C32 | O32 | C22 | 122.2° | 119.5° |
| C42 | C32 | O32 | H32 | 118.7° | 120.2° |
| C42 | C32 | C22 | H32 | 118.9° | 119.9° |
| C42 | C32 | C22 | O22 | 80.8° | 176.9° |
| C32 | C42 | C52 | H52 | 62.6° | 177.6° |
| C32 | C42 | O42 | HO42 | 49.3° | 60.3° |
| C42 | C32 | O32 | HO32 | 4.3° | 180.0° |
| C42 | C32 | C22 | H22 | 159.7° | 62.9° |
| O32 | C32 | C22 | H32 | 124.2° | 120.3° |
| O32 | C32 | C22 | O22 | 36.0° | 57.0° |
| O32 | C32 | C42 | H42 | 45.4° | 57.1° |
| O32 | C32 | C22 | H22 | 83.5° | 177.3° |
| C32 | C22 | O22 | H22 | 117.1° | 120.2° |
| C32 | C22 | C12 | H12 | 162.4° | 62.3° |
| C22 | C32 | C42 | H42 | 70.9° | 176.9° |
| C22 | C32 | O32 | HO32 | 126.4° | 60.5° |
| C32 | C22 | O22 | HO22 | 19.7° | 179.6° |
| O22 | C22 | C12 | H12 | 39.0° | 57.5° |
| O22 | C22 | C32 | H32 | 160.2° | 63.3° |
| HO41 | O41 | C41 | H41 | 133.6° | 60.1° |
| H41 | C41 | C51 | H51 | 173.4° | 177.7° |
| H41 | C41 | C31 | H31 | 166.3° | 177.2° |
| H51 | C51 | C61 | H61 | 103.0° | 65.0° |
| H51 | C51 | C61 | H61A | 136.7° | 175.0° |
| H61 | C61 | O61 | HO61 | 95.9° | 60.1° |
| H61A | C61 | O61 | HO61 | 24.3° | 59.9° |
| H11 | C11 | C21 | H21 | 74.7° | 62.4° |
| H71 | C71 | H71A | H71B | 120.0° | 120.1° |
| H21 | C21 | O21 | HO21 | 172.3° | 60.1° |
| H21 | C21 | C31 | H31 | 46.2° | 57.0° |
| H12 | C12 | C22 | H22 | 80.6° | 177.7° |
| H52 | C52 | C62 | H62 | 64.8° | 66.6° |
| H52 | C52 | C62 | H62A | 176.1° | 173.4° |
| H52 | C52 | C42 | H42 | 176.9° | 62.4° |
| H62 | C62 | O62 | HO62 | 123.8° | 60.0° |
| H62A | C62 | O62 | HO62 | 117.1° | 60.0° |
| H42 | C42 | O42 | HO42 | 169.8° | 59.9° |
| H42 | C42 | C32 | H32 | 169.6° | 63.2° |
| H32 | C32 | O32 | HO32 | 114.4° | 59.8° |
| H32 | C32 | C22 | H22 | 40.7° | 57.0° |
| H22 | C22 | O22 | HO22 | 136.8° | 60.2° |
