SCG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.31Å | 1.31Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.08Å | 1.08Å | |
| C1 | O5 | sing | 1.46Å | 1.41Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O5 | C5 | sing | 1.35Å | 1.45Å | |
| C5 | C4 | doub | 1.34Å | 1.34Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C12 | sing | 1.42Å | 1.46Å | |
| C12 | O14 | sing | 1.35Å | 1.42Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| O14 | C15 | sing | 1.43Å | 1.41Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| O1 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | O22 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O22 | C21 | sing | 1.43Å | 1.42Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C20 | O25 | sing | 1.43Å | 1.42Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C19 | O26 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C18 | O27 | sing | 1.43Å | 1.44Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C10 | C9 | 119.0° | 120.0° |
| O16 | C10 | H10 | 120.5° | 120.0° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C10 | C9 | C3 | 107.5° | 109.5° |
| C10 | C9 | H91 | 110.6° | 109.5° |
| C10 | C9 | H92 | 110.1° | 109.5° |
| C3 | C9 | H91 | 110.5° | 109.5° |
| C3 | C9 | H92 | 110.1° | 109.5° |
| C9 | C3 | C2 | 111.4° | 109.4° |
| C9 | C3 | C4 | 111.1° | 109.1° |
| C9 | C3 | H3 | 105.9° | 109.4° |
| H91 | C9 | H92 | 108.0° | 109.5° |
| C2 | C3 | C4 | 105.6° | 109.8° |
| C2 | C3 | H3 | 111.3° | 109.4° |
| C3 | C2 | C7 | 112.0° | 110.0° |
| C3 | C2 | C1 | 109.0° | 108.3° |
| C3 | C2 | H2 | 111.1° | 109.6° |
| C4 | C3 | H3 | 111.7° | 109.7° |
| C3 | C4 | C5 | 119.5° | 122.3° |
| C3 | C4 | C12 | 123.4° | 118.8° |
| C7 | C2 | C1 | 116.9° | 109.6° |
| C7 | C2 | H2 | 102.0° | 109.7° |
| C2 | C7 | C8 | 125.4° | 120.0° |
| C2 | C7 | H7 | 117.3° | 120.0° |
| C1 | C2 | H2 | 105.5° | 109.7° |
| C2 | C1 | O5 | 105.5° | 108.0° |
| C2 | C1 | O1 | 110.9° | 109.8° |
| C2 | C1 | H1 | 110.0° | 109.8° |
| C8 | C7 | H7 | 117.3° | 120.0° |
| C7 | C8 | H81 | 125.2° | 120.0° |
| C7 | C8 | H82 | 109.6° | 120.0° |
| H81 | C8 | H82 | 125.2° | 120.0° |
| O5 | C1 | O1 | 105.8° | 109.8° |
| O5 | C1 | H1 | 114.7° | 109.8° |
| C1 | O5 | C5 | 120.6° | 119.5° |
| O1 | C1 | H1 | 109.8° | 109.7° |
| C1 | O1 | C17 | 114.3° | 106.8° |
| O5 | C5 | C4 | 121.3° | 122.0° |
| O5 | C5 | H5 | 119.4° | 119.0° |
| C4 | C5 | H5 | 119.3° | 118.9° |
| C5 | C4 | C12 | 117.1° | 118.8° |
| C4 | C12 | O14 | 117.9° | 120.0° |
| C4 | C12 | O13 | 124.0° | 120.0° |
| O14 | C12 | O13 | 118.1° | 120.0° |
| C12 | O14 | C15 | 121.9° | 106.8° |
| O14 | C15 | H151 | 109.5° | 109.5° |
| O14 | C15 | H152 | 109.5° | 109.5° |
| O14 | C15 | H153 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.4° | 109.4° |
| O1 | C17 | O22 | 105.5° | 109.4° |
| O1 | C17 | C18 | 105.3° | 109.4° |
| O1 | C17 | H17 | 113.7° | 109.4° |
| O22 | C17 | C18 | 106.6° | 109.7° |
| O22 | C17 | H17 | 112.5° | 109.4° |
| C17 | O22 | C21 | 117.0° | 107.6° |
| C18 | C17 | H17 | 112.7° | 109.4° |
| C17 | C18 | C19 | 110.5° | 109.0° |
| C17 | C18 | O27 | 109.4° | 109.5° |
| C17 | C18 | H18 | 109.1° | 109.6° |
| O22 | C21 | C23 | 106.3° | 109.4° |
| O22 | C21 | C20 | 109.0° | 109.8° |
| O22 | C21 | H21 | 113.2° | 109.4° |
| C23 | C21 | C20 | 113.4° | 109.3° |
| C23 | C21 | H21 | 108.8° | 109.5° |
| C21 | C23 | O24 | 112.9° | 109.5° |
| C21 | C23 | H231 | 107.6° | 109.5° |
| C21 | C23 | H232 | 108.4° | 109.5° |
| C20 | C21 | H21 | 106.2° | 109.5° |
| C21 | C20 | O25 | 109.2° | 109.5° |
| C21 | C20 | C19 | 112.0° | 109.0° |
| C21 | C20 | H20 | 107.0° | 109.6° |
| O24 | C23 | H231 | 107.6° | 109.4° |
| O24 | C23 | H232 | 108.3° | 109.5° |
| C23 | O24 | H24 | 109.5° | 106.8° |
| H231 | C23 | H232 | 112.2° | 109.5° |
| O25 | C20 | C19 | 106.6° | 109.6° |
| O25 | C20 | H20 | 112.4° | 109.6° |
| C20 | O25 | H25 | 109.5° | 106.8° |
| C19 | C20 | H20 | 109.6° | 109.5° |
| C20 | C19 | O26 | 108.7° | 109.6° |
| C20 | C19 | C18 | 112.1° | 108.6° |
| C20 | C19 | H19 | 107.8° | 109.6° |
| O26 | C19 | C18 | 108.1° | 109.7° |
| O26 | C19 | H19 | 111.9° | 109.6° |
| C19 | O26 | H26 | 109.5° | 106.8° |
| C18 | C19 | H19 | 108.3° | 109.7° |
| C19 | C18 | O27 | 110.5° | 109.5° |
| C19 | C18 | H18 | 108.1° | 109.6° |
| O27 | C18 | H18 | 109.2° | 109.5° |
| C18 | O27 | H27 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C10 | C9 | H10 | 180.0° | 180.0° |
| O16 | C10 | C9 | C3 | 162.6° | 125.2° |
| O16 | C10 | C9 | H91 | 76.6° | 5.2° |
| O16 | C10 | C9 | H92 | 42.6° | 114.8° |
| C10 | C9 | C3 | H91 | 120.8° | 120.0° |
| C10 | C9 | C3 | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 120.5° | 120.0° |
| C10 | C9 | C3 | C2 | 118.6° | 63.0° |
| C10 | C9 | C3 | C4 | 123.9° | 176.8° |
| C10 | C9 | C3 | H3 | 2.5° | 56.8° |
| H10 | C10 | C9 | C3 | 17.4° | 54.8° |
| H10 | C10 | C9 | H91 | 103.4° | 174.8° |
| H10 | C10 | C9 | H92 | 137.4° | 65.2° |
| C3 | C9 | H91 | H92 | 120.5° | 120.0° |
| C9 | C3 | C2 | C4 | 120.7° | 119.7° |
| C9 | C3 | C2 | H3 | 117.9° | 119.8° |
| C9 | C3 | C4 | H3 | 117.9° | 119.8° |
| C9 | C3 | C2 | C7 | 74.5° | 48.7° |
| C9 | C3 | C2 | C1 | 56.4° | 168.5° |
| C9 | C3 | C2 | H2 | 172.1° | 71.9° |
| C9 | C3 | C4 | C5 | 93.3° | 139.5° |
| C9 | C3 | C4 | C12 | 86.5° | 40.8° |
| H91 | C9 | C3 | C2 | 120.6° | 177.0° |
| H91 | C9 | C3 | C4 | 3.1° | 56.8° |
| H91 | C9 | C3 | H3 | 118.3° | 63.2° |
| H92 | C9 | C3 | C2 | 1.4° | 57.0° |
| H92 | C9 | C3 | C4 | 116.1° | 63.2° |
| H92 | C9 | C3 | H3 | 122.5° | 176.8° |
| C2 | C3 | C4 | H3 | 121.1° | 120.3° |
| C3 | C2 | C7 | C1 | 126.7° | 119.0° |
| C3 | C2 | C7 | H2 | 118.9° | 120.6° |
| C3 | C2 | C1 | H2 | 119.4° | 119.6° |
| C3 | C2 | C7 | C8 | 95.1° | 121.0° |
| C3 | C2 | C7 | H7 | 84.9° | 59.0° |
| C3 | C2 | C1 | O5 | 66.4° | 61.3° |
| C3 | C2 | C1 | O1 | 179.5° | 58.3° |
| C3 | C2 | C1 | H1 | 57.9° | 179.0° |
| C2 | C3 | C4 | C5 | 27.7° | 19.6° |
| C2 | C3 | C4 | C12 | 152.5° | 160.7° |
| C4 | C3 | C2 | C7 | 164.7° | 71.0° |
| C4 | C3 | C2 | C1 | 64.4° | 48.8° |
| C4 | C3 | C2 | H2 | 51.4° | 168.4° |
| C3 | C4 | C5 | O5 | 6.2° | 0.6° |
| C3 | C4 | C5 | C12 | 179.8° | 179.7° |
| C3 | C4 | C5 | H5 | 173.8° | 179.4° |
| C3 | C4 | C12 | O14 | 169.5° | 6.3° |
| C3 | C4 | C12 | O13 | 12.5° | 173.7° |
| H3 | C3 | C2 | C7 | 43.4° | 168.6° |
| H3 | C3 | C2 | C1 | 174.3° | 71.7° |
| H3 | C3 | C2 | H2 | 69.9° | 48.0° |
| H3 | C3 | C4 | C5 | 148.8° | 100.7° |
| H3 | C3 | C4 | C12 | 31.4° | 79.0° |
| C7 | C2 | C1 | H2 | 112.5° | 120.4° |
| C2 | C7 | C8 | H7 | 180.0° | 180.0° |
| C2 | C7 | C8 | H81 | 0.0° | 0.0° |
| C2 | C7 | C8 | H82 | 180.0° | 180.0° |
| C7 | C2 | C1 | O5 | 165.4° | 58.7° |
| C7 | C2 | C1 | O1 | 51.4° | 178.4° |
| C7 | C2 | C1 | H1 | 70.3° | 61.0° |
| C1 | C2 | C7 | C8 | 31.6° | 120.1° |
| C1 | C2 | C7 | H7 | 148.4° | 60.0° |
| C2 | C1 | O5 | O1 | 117.6° | 119.7° |
| C2 | C1 | O5 | H1 | 121.3° | 119.7° |
| C2 | C1 | O1 | H1 | 121.8° | 120.7° |
| C2 | C1 | O5 | C5 | 31.1° | 44.9° |
| C2 | C1 | O1 | C17 | 173.6° | 176.5° |
| H2 | C2 | C7 | C8 | 146.0° | 0.4° |
| H2 | C2 | C7 | H7 | 34.0° | 179.6° |
| H2 | C2 | C1 | O5 | 53.0° | 179.2° |
| H2 | C2 | C1 | O1 | 61.1° | 61.2° |
| H2 | C2 | C1 | H1 | 177.3° | 59.4° |
| C7 | C8 | H81 | H82 | 180.0° | 180.0° |
| H7 | C7 | C8 | H81 | 180.0° | 180.0° |
| H7 | C7 | C8 | H82 | 0.0° | 0.0° |
| O5 | C1 | O1 | H1 | 124.3° | 120.8° |
| C1 | O5 | C5 | C4 | 4.2° | 14.3° |
| C1 | O5 | C5 | H5 | 175.8° | 165.7° |
| O5 | C1 | O1 | C17 | 59.7° | 65.0° |
| O1 | C1 | O5 | C5 | 148.6° | 74.7° |
| C1 | O1 | C17 | O22 | 67.0° | 64.9° |
| C1 | O1 | C17 | C18 | 179.6° | 174.8° |
| C1 | O1 | C17 | H17 | 56.7° | 55.0° |
| H1 | C1 | O5 | C5 | 90.2° | 164.6° |
| H1 | C1 | O1 | C17 | 64.6° | 55.8° |
| O5 | C5 | C4 | H5 | 180.0° | 180.0° |
| O5 | C5 | C4 | C12 | 173.7° | 179.7° |
| C5 | C4 | C12 | O14 | 10.6° | 173.5° |
| C5 | C4 | C12 | O13 | 167.3° | 6.6° |
| H5 | C5 | C4 | C12 | 6.3° | 0.3° |
| C4 | C12 | O14 | O13 | 178.1° | 180.0° |
| C4 | C12 | O14 | C15 | 171.9° | 174.8° |
| C12 | O14 | C15 | H151 | 67.2° | 60.0° |
| C12 | O14 | C15 | H152 | 52.8° | 60.0° |
| C12 | O14 | C15 | H153 | 172.8° | 180.0° |
| O13 | C12 | O14 | C15 | 10.0° | 5.2° |
| O14 | C15 | H151 | H152 | 120.0° | 120.0° |
| O14 | C15 | H151 | H153 | 120.0° | 120.0° |
| O14 | C15 | H152 | H153 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| O1 | C17 | O22 | C18 | 111.6° | 120.0° |
| O1 | C17 | O22 | H17 | 124.4° | 119.9° |
| O1 | C17 | C18 | H17 | 124.4° | 119.9° |
| O1 | C17 | O22 | C21 | 176.8° | 172.3° |
| O1 | C17 | C18 | C19 | 169.0° | 178.6° |
| O1 | C17 | C18 | O27 | 69.1° | 58.7° |
| O1 | C17 | C18 | H18 | 50.3° | 61.5° |
| O22 | C17 | C18 | H17 | 123.8° | 120.1° |
| C17 | O22 | C21 | C23 | 176.6° | 172.4° |
| C17 | O22 | C21 | C20 | 60.9° | 67.6° |
| C17 | O22 | C21 | H21 | 57.1° | 52.5° |
| O22 | C17 | C18 | C19 | 57.2° | 61.4° |
| O22 | C17 | C18 | O27 | 179.1° | 178.8° |
| O22 | C17 | C18 | H18 | 61.5° | 58.6° |
| C18 | C17 | O22 | C21 | 65.2° | 67.6° |
| C17 | C18 | C19 | C20 | 51.7° | 53.8° |
| C17 | C18 | C19 | O26 | 171.5° | 173.6° |
| C17 | C18 | C19 | O27 | 121.2° | 119.8° |
| C17 | C18 | C19 | H18 | 119.3° | 120.0° |
| C17 | C18 | C19 | H19 | 67.1° | 65.9° |
| C17 | C18 | O27 | H18 | 119.4° | 120.3° |
| C17 | C18 | O27 | H27 | 127.4° | 60.5° |
| H17 | C17 | O22 | C21 | 58.7° | 52.4° |
| H17 | C17 | C18 | C19 | 66.6° | 58.7° |
| H17 | C17 | C18 | O27 | 55.3° | 61.2° |
| H17 | C17 | C18 | H18 | 174.7° | 178.6° |
| O22 | C21 | C23 | C20 | 119.7° | 120.3° |
| O22 | C21 | C23 | H21 | 122.3° | 119.8° |
| O22 | C21 | C20 | H21 | 122.3° | 120.1° |
| O22 | C21 | C23 | O24 | 92.9° | 65.0° |
| O22 | C21 | C23 | H231 | 148.6° | 175.0° |
| O22 | C21 | C23 | H232 | 27.1° | 55.0° |
| O22 | C21 | C20 | O25 | 166.4° | 178.8° |
| O22 | C21 | C20 | C19 | 48.5° | 61.3° |
| O22 | C21 | C20 | H20 | 71.7° | 58.6° |
| C23 | C21 | C20 | H21 | 119.5° | 119.9° |
| C21 | C23 | O24 | H231 | 118.5° | 120.0° |
| C21 | C23 | O24 | H232 | 120.0° | 120.0° |
| C21 | C23 | H231 | H232 | 119.1° | 120.1° |
| C21 | C23 | O24 | H24 | 102.4° | 180.0° |
| C23 | C21 | C20 | O25 | 75.4° | 58.8° |
| C23 | C21 | C20 | C19 | 166.7° | 178.7° |
| C23 | C21 | C20 | H20 | 46.5° | 61.5° |
| C20 | C21 | C23 | O24 | 26.8° | 174.7° |
| C20 | C21 | C23 | H231 | 91.7° | 54.7° |
| C20 | C21 | C23 | H232 | 146.8° | 65.3° |
| C21 | C20 | O25 | C19 | 121.3° | 119.5° |
| C21 | C20 | O25 | H20 | 118.6° | 120.2° |
| C21 | C20 | C19 | H20 | 118.7° | 119.9° |
| C21 | C20 | O25 | H25 | 114.4° | 180.0° |
| C21 | C20 | C19 | O26 | 166.6° | 173.7° |
| C21 | C20 | C19 | C18 | 47.1° | 53.8° |
| C21 | C20 | C19 | H19 | 72.0° | 66.0° |
| H21 | C21 | C23 | O24 | 144.8° | 54.8° |
| H21 | C21 | C23 | H231 | 26.3° | 65.2° |
| H21 | C21 | C23 | H232 | 95.2° | 174.8° |
| H21 | C21 | C20 | O25 | 44.1° | 61.1° |
| H21 | C21 | C20 | C19 | 73.9° | 58.8° |
| H21 | C21 | C20 | H20 | 166.0° | 178.6° |
| O24 | C23 | H231 | H232 | 119.0° | 119.9° |
| H231 | C23 | O24 | H24 | 139.1° | 60.0° |
| H232 | C23 | O24 | H24 | 17.7° | 59.9° |
| O25 | C20 | C19 | H20 | 121.9° | 120.3° |
| O25 | C20 | C19 | O26 | 74.0° | 66.5° |
| O25 | C20 | C19 | C18 | 166.6° | 173.6° |
| O25 | C20 | C19 | H19 | 47.4° | 53.9° |
| C19 | C20 | O25 | H25 | 124.3° | 60.4° |
| C20 | C19 | O26 | C18 | 121.9° | 119.1° |
| C20 | C19 | O26 | H19 | 118.9° | 120.4° |
| C20 | C19 | C18 | H19 | 118.8° | 119.8° |
| C20 | C19 | O26 | H26 | 38.3° | 180.0° |
| C20 | C19 | C18 | O27 | 173.0° | 173.7° |
| C20 | C19 | C18 | H18 | 67.6° | 66.1° |
| H20 | C20 | O25 | H25 | 4.2° | 59.8° |
| H20 | C20 | C19 | O26 | 47.9° | 53.8° |
| H20 | C20 | C19 | C18 | 71.5° | 66.1° |
| H20 | C20 | C19 | H19 | 169.3° | 174.1° |
| O26 | C19 | C18 | H19 | 121.4° | 120.5° |
| O26 | C19 | C18 | O27 | 67.3° | 66.5° |
| O26 | C19 | C18 | H18 | 52.1° | 53.6° |
| C18 | C19 | O26 | H26 | 83.7° | 60.8° |
| C19 | C18 | O27 | H18 | 118.7° | 120.2° |
| C19 | C18 | O27 | H27 | 110.7° | 180.0° |
| H19 | C19 | O26 | H26 | 157.1° | 59.7° |
| H19 | C19 | C18 | O27 | 54.1° | 53.9° |
| H19 | C19 | C18 | H18 | 173.6° | 174.1° |
| H18 | C18 | O27 | H27 | 8.0° | 59.8° |
