SFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O62 | C61 | sing | 1.43Å | 1.34Å | |
| C62 | C61 | sing | 1.53Å | 1.52Å | |
| C61 | C6 | sing | 1.53Å | 1.56Å | |
| S1 | C2 | sing | 1.77Å | 1.55Å | |
| S1 | C5 | sing | 1.82Å | 1.71Å | |
| C15 | C14 | sing | 1.55Å | 1.51Å | |
| C15 | C16 | sing | 1.55Å | 1.31Å | |
| C14 | C2 | sing | 1.51Å | 1.45Å | |
| C14 | O18 | sing | 1.44Å | 1.56Å | |
| C2 | C3 | doub | 1.34Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.47Å | |
| C6 | C7 | sing | 1.51Å | 1.57Å | |
| C16 | C17 | sing | 1.54Å | 1.61Å | |
| C5 | N4 | sing | 1.47Å | 1.59Å | |
| C17 | O18 | sing | 1.43Å | 1.27Å | |
| C3 | N4 | sing | 1.39Å | 1.46Å | |
| C3 | C31 | sing | 1.41Å | 1.50Å | |
| C7 | O71 | doub | 1.21Å | 1.21Å | |
| C7 | O72 | sing | 1.34Å | 1.23Å | |
| O32 | C31 | doub | 1.22Å | 1.17Å | |
| C31 | O31 | sing | 1.35Å | 1.19Å | |
| O72 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C61 | H8 | sing | 1.09Å | 1.10Å | |
| O62 | H9 | sing | 0.97Å | 0.95Å | |
| C62 | H10 | sing | 1.09Å | 1.10Å | |
| C62 | H11 | sing | 1.09Å | 1.10Å | |
| C62 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O31 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O62 | C61 | C62 | 106.5° | 109.5° |
| O62 | C61 | C6 | 109.5° | 109.5° |
| O62 | C61 | H8 | 112.2° | 109.5° |
| C61 | O62 | H9 | 109.5° | 114.0° |
| C62 | C61 | C6 | 110.0° | 109.5° |
| C62 | C61 | H8 | 109.6° | 109.4° |
| C61 | C62 | H10 | 109.5° | 109.5° |
| C61 | C62 | H11 | 109.5° | 109.5° |
| C61 | C62 | H12 | 109.5° | 109.5° |
| C61 | C6 | C5 | 112.5° | 109.5° |
| C61 | C6 | C7 | 106.5° | 109.5° |
| C61 | C6 | H2 | 109.6° | 109.4° |
| C6 | C61 | H8 | 109.0° | 109.5° |
| C2 | S1 | C5 | 101.9° | 95.0° |
| S1 | C2 | C14 | 110.9° | 126.2° |
| S1 | C2 | C3 | 107.2° | 107.6° |
| S1 | C5 | C6 | 114.0° | 110.5° |
| S1 | C5 | N4 | 104.5° | 104.0° |
| S1 | C5 | H5 | 110.3° | 110.6° |
| C14 | C15 | C16 | 104.6° | 101.0° |
| C15 | C14 | C2 | 117.6° | 110.3° |
| C15 | C14 | O18 | 101.5° | 105.1° |
| C15 | C14 | H13 | 105.8° | 110.4° |
| C14 | C15 | H14 | 110.7° | 111.1° |
| C14 | C15 | H15 | 110.7° | 111.1° |
| C15 | C16 | C17 | 106.5° | 102.3° |
| C16 | C15 | H14 | 110.7° | 111.1° |
| C16 | C15 | H15 | 110.7° | 111.1° |
| C15 | C16 | H16 | 110.2° | 110.9° |
| C15 | C16 | H17 | 110.2° | 110.9° |
| C2 | C14 | O18 | 118.8° | 110.3° |
| C14 | C2 | C3 | 121.1° | 126.2° |
| C2 | C14 | H13 | 106.5° | 110.3° |
| C14 | O18 | C17 | 98.9° | 110.0° |
| O18 | C14 | H13 | 105.4° | 110.3° |
| C2 | C3 | N4 | 112.3° | 119.3° |
| C2 | C3 | C31 | 132.5° | 120.3° |
| C5 | C6 | C7 | 108.0° | 109.5° |
| C6 | C5 | N4 | 101.7° | 110.5° |
| C5 | C6 | H2 | 110.7° | 109.5° |
| C6 | C5 | H5 | 113.8° | 110.5° |
| C6 | C7 | O71 | 118.6° | 120.0° |
| C6 | C7 | O72 | 123.5° | 120.0° |
| C7 | C6 | H2 | 109.5° | 109.5° |
| C16 | C17 | O18 | 104.7° | 107.6° |
| C17 | C16 | H16 | 110.2° | 110.8° |
| C17 | C16 | H17 | 110.2° | 110.8° |
| C16 | C17 | H18 | 110.6° | 109.8° |
| C16 | C17 | H19 | 110.7° | 109.8° |
| C5 | N4 | C3 | 107.5° | 114.1° |
| C5 | N4 | H3 | 110.0° | 122.9° |
| N4 | C5 | H5 | 111.9° | 110.6° |
| O18 | C17 | H18 | 110.7° | 109.9° |
| O18 | C17 | H19 | 110.7° | 109.8° |
| N4 | C3 | C31 | 115.3° | 120.4° |
| C3 | N4 | H3 | 109.9° | 123.0° |
| C3 | C31 | O32 | 117.7° | 120.0° |
| C3 | C31 | O31 | 119.5° | 120.0° |
| O71 | C7 | O72 | 117.3° | 120.0° |
| C7 | O72 | H1 | 109.5° | 117.0° |
| O32 | C31 | O31 | 122.8° | 120.0° |
| C31 | O31 | H20 | 109.5° | 114.0° |
| H10 | C62 | H11 | 109.4° | 109.4° |
| H10 | C62 | H12 | 109.5° | 109.5° |
| H11 | C62 | H12 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 111.0° |
| H16 | C16 | H17 | 109.5° | 110.9° |
| H18 | C17 | H19 | 109.4° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O62 | C61 | C62 | C6 | 118.6° | 120.0° |
| O62 | C61 | C62 | H8 | 121.6° | 120.0° |
| O62 | C61 | C6 | H8 | 123.1° | 120.0° |
| O62 | C61 | C6 | C5 | 71.5° | 176.3° |
| O62 | C61 | C6 | C7 | 170.3° | 63.6° |
| O62 | C61 | C6 | H2 | 52.1° | 56.3° |
| O62 | C61 | C62 | H10 | 180.0° | 64.7° |
| O62 | C61 | C62 | H11 | 60.0° | 175.3° |
| O62 | C61 | C62 | H12 | 60.0° | 55.3° |
| C62 | C61 | C6 | H8 | 120.2° | 120.0° |
| C62 | C61 | C6 | C5 | 171.7° | 63.6° |
| C62 | C61 | C6 | C7 | 53.6° | 56.4° |
| C62 | C61 | C6 | H2 | 64.7° | 176.4° |
| C62 | C61 | O62 | H9 | 180.0° | 60.0° |
| C61 | C62 | H10 | H11 | 120.0° | 120.0° |
| C61 | C62 | H10 | H12 | 120.0° | 120.0° |
| C61 | C62 | H11 | H12 | 120.0° | 120.0° |
| C61 | C6 | C5 | S1 | 75.5° | 64.4° |
| C61 | C6 | C5 | C7 | 117.2° | 120.0° |
| C61 | C6 | C5 | H2 | 123.0° | 120.0° |
| C61 | C6 | C7 | H2 | 118.4° | 119.9° |
| C61 | C6 | C5 | N4 | 172.6° | 178.9° |
| C61 | C6 | C7 | O71 | 64.0° | 120.0° |
| C61 | C6 | C7 | O72 | 124.7° | 60.0° |
| C61 | C6 | C5 | H5 | 52.1° | 58.4° |
| C6 | C61 | O62 | H9 | 61.1° | 180.0° |
| C6 | C61 | C62 | H10 | 61.4° | 175.3° |
| C6 | C61 | C62 | H11 | 58.6° | 55.3° |
| C6 | C61 | C62 | H12 | 178.6° | 64.7° |
| S1 | C2 | C14 | C15 | 143.4° | 61.8° |
| S1 | C2 | C14 | C3 | 126.9° | 179.9° |
| S1 | C2 | C14 | O18 | 93.6° | 53.9° |
| C2 | S1 | C5 | C6 | 130.8° | 118.5° |
| C2 | S1 | C5 | N4 | 20.6° | 0.1° |
| S1 | C2 | C3 | N4 | 23.0° | 0.1° |
| S1 | C2 | C3 | C31 | 156.9° | 179.9° |
| C2 | S1 | C5 | H5 | 99.8° | 118.9° |
| S1 | C2 | C14 | H13 | 25.0° | 175.9° |
| C5 | S1 | C2 | C14 | 108.7° | 179.9° |
| C5 | S1 | C2 | C3 | 25.5° | 0.0° |
| S1 | C5 | C6 | N4 | 111.9° | 114.5° |
| S1 | C5 | C6 | H5 | 127.6° | 122.8° |
| S1 | C5 | C6 | C7 | 167.2° | 175.6° |
| S1 | C5 | N4 | H5 | 119.4° | 118.8° |
| S1 | C5 | N4 | C3 | 8.0° | 0.2° |
| S1 | C5 | C6 | H2 | 47.4° | 55.6° |
| S1 | C5 | N4 | H3 | 111.7° | 180.0° |
| C14 | C15 | C16 | H14 | 119.2° | 117.9° |
| C14 | C15 | C16 | H15 | 119.2° | 117.9° |
| C15 | C14 | C2 | O18 | 123.0° | 115.7° |
| C15 | C14 | C2 | H13 | 118.4° | 122.2° |
| C15 | C14 | O18 | H13 | 110.1° | 119.0° |
| C15 | C14 | C2 | C3 | 89.7° | 118.3° |
| C14 | C15 | C16 | C17 | 6.9° | 34.1° |
| C15 | C14 | O18 | C17 | 48.3° | 24.5° |
| C14 | C15 | H14 | H15 | 122.2° | 124.2° |
| C14 | C15 | C16 | H16 | 112.7° | 84.0° |
| C14 | C15 | C16 | H17 | 126.4° | 152.3° |
| C16 | C15 | C14 | C2 | 163.0° | 155.4° |
| C16 | C15 | C14 | O18 | 31.6° | 36.5° |
| C15 | C16 | C17 | H16 | 119.5° | 118.2° |
| C15 | C16 | C17 | H17 | 119.5° | 118.2° |
| C15 | C16 | C17 | O18 | 26.1° | 21.3° |
| C16 | C15 | C14 | H13 | 78.2° | 82.5° |
| C16 | C15 | H14 | H15 | 122.3° | 124.3° |
| C15 | C16 | H16 | H17 | 121.3° | 123.7° |
| C15 | C16 | C17 | H18 | 93.2° | 140.9° |
| C15 | C16 | C17 | H19 | 145.4° | 98.1° |
| C2 | C14 | O18 | H13 | 119.2° | 122.1° |
| C2 | C14 | O18 | C17 | 179.0° | 143.4° |
| C14 | C2 | C3 | N4 | 105.5° | 180.0° |
| C14 | C2 | C3 | C31 | 74.5° | 0.0° |
| C2 | C14 | C15 | H14 | 77.8° | 86.7° |
| C2 | C14 | C15 | H15 | 43.7° | 37.4° |
| O18 | C14 | C2 | C3 | 33.3° | 126.0° |
| C14 | O18 | C17 | C16 | 43.2° | 1.8° |
| O18 | C14 | C15 | H14 | 150.8° | 154.4° |
| O18 | C14 | C15 | H15 | 87.6° | 81.5° |
| C14 | O18 | C17 | H18 | 76.1° | 117.7° |
| C14 | O18 | C17 | H19 | 162.4° | 121.2° |
| C2 | C3 | N4 | C5 | 8.3° | 0.2° |
| C2 | C3 | N4 | C31 | 179.9° | 180.0° |
| C2 | C3 | C31 | O32 | 39.1° | 5.9° |
| C2 | C3 | C31 | O31 | 140.8° | 174.2° |
| C2 | C3 | N4 | H3 | 128.0° | 180.0° |
| C3 | C2 | C14 | H13 | 151.9° | 4.0° |
| C5 | C6 | C7 | H2 | 120.6° | 120.0° |
| C6 | C5 | N4 | H5 | 121.8° | 122.6° |
| C6 | C5 | N4 | C3 | 126.8° | 118.4° |
| C5 | C6 | C7 | O71 | 57.0° | 0.0° |
| C5 | C6 | C7 | O72 | 114.2° | 180.0° |
| C6 | C5 | N4 | H3 | 7.1° | 61.4° |
| C5 | C6 | C61 | H8 | 51.6° | 56.4° |
| C7 | C6 | C5 | N4 | 55.4° | 61.1° |
| C6 | C7 | O71 | O72 | 171.8° | 180.0° |
| C6 | C7 | O72 | H1 | 171.3° | 180.0° |
| C7 | C6 | C5 | H5 | 65.1° | 61.6° |
| C7 | C6 | C61 | H8 | 66.5° | 176.4° |
| C16 | C17 | O18 | H18 | 119.2° | 119.5° |
| C16 | C17 | O18 | H19 | 119.3° | 119.5° |
| C17 | C16 | C15 | H14 | 126.1° | 152.0° |
| C17 | C16 | C15 | H15 | 112.3° | 83.8° |
| C17 | C16 | H16 | H17 | 121.4° | 123.5° |
| C16 | C17 | H18 | H19 | 122.2° | 120.9° |
| C5 | N4 | C3 | H3 | 119.7° | 179.8° |
| C5 | N4 | C3 | C31 | 171.6° | 179.8° |
| N4 | C5 | C6 | H2 | 64.5° | 59.0° |
| C17 | O18 | C14 | H13 | 61.8° | 94.6° |
| O18 | C17 | C16 | H16 | 145.6° | 96.9° |
| O18 | C17 | C16 | H17 | 93.4° | 139.5° |
| O18 | C17 | H18 | H19 | 122.2° | 121.0° |
| N4 | C3 | C31 | O32 | 140.8° | 174.1° |
| N4 | C3 | C31 | O31 | 39.3° | 5.8° |
| C3 | N4 | C5 | H5 | 111.4° | 119.0° |
| C3 | C31 | O32 | O31 | 180.0° | 179.9° |
| C31 | C3 | N4 | H3 | 51.9° | 0.0° |
| C3 | C31 | O31 | H20 | 179.9° | 180.0° |
| O71 | C7 | O72 | H1 | 0.0° | 0.0° |
| O71 | C7 | C6 | H2 | 177.6° | 120.0° |
| O72 | C7 | C6 | H2 | 6.4° | 59.9° |
| O32 | C31 | O31 | H20 | 0.0° | 0.1° |
| H2 | C6 | C5 | H5 | 175.1° | 178.3° |
| H2 | C6 | C61 | H8 | 175.2° | 63.7° |
| H3 | N4 | C5 | H5 | 129.0° | 61.3° |
| H8 | C61 | O62 | H9 | 60.2° | 60.0° |
| H8 | C61 | C62 | H10 | 58.5° | 55.3° |
| H8 | C61 | C62 | H11 | 178.4° | 64.7° |
| H8 | C61 | C62 | H12 | 61.6° | 175.3° |
| H10 | C62 | H11 | H12 | 120.0° | 120.0° |
| H13 | C14 | C15 | H14 | 41.0° | 35.5° |
| H13 | C14 | C15 | H15 | 162.6° | 159.6° |
| H14 | C15 | C16 | H16 | 6.5° | 33.8° |
| H14 | C15 | C16 | H17 | 114.4° | 89.8° |
| H15 | C15 | C16 | H16 | 128.1° | 158.0° |
| H15 | C15 | C16 | H17 | 7.2° | 34.4° |
| H16 | C16 | C17 | H18 | 26.4° | 22.6° |
| H16 | C16 | C17 | H19 | 95.1° | 143.6° |
| H17 | C16 | C17 | H18 | 147.3° | 100.9° |
| H17 | C16 | C17 | H19 | 25.8° | 20.1° |
