SGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C11 | doub | 1.21Å | 1.27Å | |
| O12 | C11 | sing | 1.34Å | 1.26Å | |
| C11 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | C1 | sing | 1.47Å | 1.46Å | |
| C4 | O6 | doub | 1.21Å | 1.23Å | |
| C10 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C14 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| O12 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C11 | O12 | 129.2° | 120.0° |
| O13 | C11 | C2 | 114.6° | 120.0° |
| O12 | C11 | C2 | 116.2° | 120.0° |
| C11 | O12 | H25 | 109.5° | 117.0° |
| C11 | C2 | C1 | 109.0° | 109.4° |
| C11 | C2 | H2 | 109.6° | 109.5° |
| C11 | C2 | H3 | 109.6° | 109.5° |
| C2 | C1 | N3 | 112.3° | 109.5° |
| C2 | C1 | C20 | 109.9° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C1 | C2 | H3 | 109.6° | 109.5° |
| C4 | C5 | C7 | 112.0° | 109.5° |
| C5 | C4 | N3 | 114.0° | 120.0° |
| C5 | C4 | O6 | 121.8° | 120.0° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C5 | C7 | C10 | 121.1° | 120.1° |
| C5 | C7 | C8 | 120.0° | 120.2° |
| C7 | C5 | H4 | 108.8° | 109.5° |
| C7 | C5 | H5 | 108.8° | 109.5° |
| C4 | N3 | C1 | 123.1° | 120.0° |
| N3 | C4 | O6 | 124.2° | 120.0° |
| C4 | N3 | H6 | 118.5° | 120.0° |
| N3 | C1 | C20 | 111.2° | 109.5° |
| N3 | C1 | H1 | 108.3° | 109.5° |
| C1 | N3 | H6 | 118.4° | 120.0° |
| C7 | C10 | C14 | 120.9° | 120.6° |
| C10 | C7 | C8 | 118.8° | 119.7° |
| C7 | C10 | H9 | 119.5° | 119.7° |
| C10 | C14 | C19 | 118.9° | 117.8° |
| C10 | C14 | C15 | 119.6° | 119.7° |
| C14 | C10 | H9 | 119.5° | 119.7° |
| C1 | C20 | C21 | 121.6° | 120.0° |
| C1 | C20 | C25 | 120.0° | 120.0° |
| C20 | C1 | H1 | 107.5° | 109.5° |
| C14 | C19 | C18 | 113.2° | 110.6° |
| C19 | C14 | C15 | 121.5° | 122.5° |
| C14 | C19 | H16 | 108.5° | 109.2° |
| C14 | C19 | H17 | 108.6° | 109.2° |
| C19 | C18 | C17 | 110.3° | 108.5° |
| C19 | C18 | H14 | 109.3° | 109.6° |
| C19 | C18 | H15 | 109.3° | 109.7° |
| C18 | C19 | H16 | 108.5° | 109.2° |
| C18 | C19 | H17 | 108.5° | 109.3° |
| C7 | C8 | C9 | 120.7° | 119.8° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C14 | C15 | C9 | 119.4° | 119.7° |
| C14 | C15 | C16 | 121.7° | 122.6° |
| C18 | C17 | C16 | 109.8° | 108.4° |
| C18 | C17 | H12 | 109.4° | 109.7° |
| C18 | C17 | H13 | 109.4° | 109.7° |
| C17 | C18 | H14 | 109.3° | 109.7° |
| C17 | C18 | H15 | 109.3° | 109.7° |
| C21 | C20 | C25 | 118.4° | 120.0° |
| C20 | C21 | C22 | 120.7° | 120.0° |
| C20 | C21 | H18 | 119.6° | 120.0° |
| C20 | C25 | C24 | 121.1° | 120.0° |
| C20 | C25 | H21 | 119.5° | 119.9° |
| C8 | C9 | C15 | 120.5° | 120.5° |
| C9 | C8 | H7 | 119.7° | 120.1° |
| C8 | C9 | H8 | 119.8° | 119.7° |
| C21 | C22 | C23 | 120.5° | 120.0° |
| C22 | C21 | H18 | 119.6° | 120.0° |
| C21 | C22 | H19 | 119.8° | 120.0° |
| C9 | C15 | C16 | 118.9° | 117.8° |
| C15 | C9 | H8 | 119.7° | 119.7° |
| C15 | C16 | C17 | 112.8° | 110.6° |
| C15 | C16 | H10 | 108.6° | 109.3° |
| C15 | C16 | H11 | 108.6° | 109.3° |
| C25 | C24 | C23 | 120.3° | 120.0° |
| C25 | C24 | H20 | 119.8° | 120.0° |
| C24 | C25 | H21 | 119.5° | 120.0° |
| C17 | C16 | H10 | 108.6° | 109.3° |
| C17 | C16 | H11 | 108.6° | 109.2° |
| C16 | C17 | H12 | 109.4° | 109.7° |
| C16 | C17 | H13 | 109.4° | 109.6° |
| C22 | C23 | C24 | 119.0° | 120.0° |
| C22 | C23 | C26 | 120.8° | 120.0° |
| C23 | C22 | H19 | 119.8° | 120.0° |
| C24 | C23 | C26 | 120.2° | 120.0° |
| C23 | C24 | H20 | 119.8° | 120.0° |
| C23 | C26 | H22 | 109.5° | 109.5° |
| C23 | C26 | H23 | 109.4° | 109.4° |
| C23 | C26 | H24 | 109.4° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.2° |
| H12 | C17 | H13 | 109.5° | 109.7° |
| H14 | C18 | H15 | 109.5° | 109.7° |
| H16 | C19 | H17 | 109.4° | 109.2° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H22 | C26 | H24 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C11 | O12 | C2 | 179.5° | 180.0° |
| O13 | C11 | C2 | C1 | 115.6° | 6.5° |
| O13 | C11 | C2 | H2 | 124.5° | 113.5° |
| O13 | C11 | C2 | H3 | 4.4° | 126.5° |
| O13 | C11 | O12 | H25 | 0.0° | 0.0° |
| O12 | C11 | C2 | C1 | 64.0° | 173.5° |
| O12 | C11 | C2 | H2 | 55.9° | 66.5° |
| O12 | C11 | C2 | H3 | 176.0° | 53.6° |
| C11 | C2 | C1 | H2 | 120.0° | 120.0° |
| C11 | C2 | C1 | H3 | 119.9° | 120.0° |
| C11 | C2 | C1 | N3 | 55.5° | 173.2° |
| C11 | C2 | C1 | C20 | 179.8° | 66.8° |
| C11 | C2 | C1 | H1 | 63.6° | 53.2° |
| C11 | C2 | H2 | H3 | 120.2° | 120.0° |
| C2 | C11 | O12 | H25 | 179.5° | 180.0° |
| C2 | C1 | N3 | C4 | 169.0° | 88.9° |
| C2 | C1 | N3 | C20 | 123.6° | 120.0° |
| C2 | C1 | N3 | H1 | 118.5° | 120.0° |
| C2 | C1 | C20 | H1 | 116.7° | 120.1° |
| C2 | C1 | C20 | C21 | 90.4° | 100.0° |
| C2 | C1 | C20 | C25 | 90.3° | 79.7° |
| C1 | C2 | H2 | H3 | 120.2° | 120.0° |
| C2 | C1 | N3 | H6 | 11.0° | 91.1° |
| C4 | C5 | C7 | H4 | 120.4° | 120.0° |
| C4 | C5 | C7 | H5 | 120.4° | 120.0° |
| C5 | C4 | N3 | O6 | 179.9° | 180.0° |
| C5 | C4 | N3 | C1 | 177.1° | 175.1° |
| C4 | C5 | C7 | C10 | 146.3° | 90.3° |
| C4 | C5 | C7 | C8 | 33.2° | 89.9° |
| C4 | C5 | H4 | H5 | 118.9° | 120.0° |
| C5 | C4 | N3 | H6 | 2.9° | 4.9° |
| C7 | C5 | C4 | N3 | 93.8° | 180.0° |
| C7 | C5 | C4 | O6 | 86.3° | 0.0° |
| C5 | C7 | C10 | C8 | 179.5° | 179.8° |
| C5 | C7 | C10 | C14 | 179.9° | 180.0° |
| C5 | C7 | C8 | C9 | 179.9° | 179.9° |
| C7 | C5 | H4 | H5 | 118.8° | 120.0° |
| C5 | C7 | C8 | H7 | 0.1° | 0.1° |
| C5 | C7 | C10 | H9 | 0.0° | 0.0° |
| C4 | N3 | C1 | H6 | 180.0° | 180.0° |
| C4 | N3 | C1 | C20 | 67.4° | 151.1° |
| C4 | N3 | C1 | H1 | 50.5° | 31.1° |
| N3 | C4 | C5 | H4 | 26.6° | 60.0° |
| N3 | C4 | C5 | H5 | 145.8° | 60.0° |
| C1 | N3 | C4 | O6 | 3.0° | 4.9° |
| N3 | C1 | C20 | H1 | 118.4° | 120.0° |
| N3 | C1 | C20 | C21 | 34.5° | 140.0° |
| N3 | C1 | C20 | C25 | 144.8° | 40.3° |
| N3 | C1 | C2 | H2 | 175.4° | 53.2° |
| N3 | C1 | C2 | H3 | 64.4° | 66.8° |
| O6 | C4 | C5 | H4 | 153.3° | 120.0° |
| O6 | C4 | C5 | H5 | 34.0° | 120.0° |
| O6 | C4 | N3 | H6 | 177.0° | 175.1° |
| C7 | C10 | C14 | H9 | 180.0° | 180.0° |
| C7 | C10 | C14 | C19 | 179.8° | 179.4° |
| C7 | C10 | C14 | C15 | 0.3° | 0.3° |
| C10 | C7 | C8 | C9 | 0.3° | 0.3° |
| C10 | C7 | C5 | H4 | 26.0° | 149.7° |
| C10 | C7 | C5 | H5 | 93.3° | 29.8° |
| C10 | C7 | C8 | H7 | 179.6° | 179.7° |
| C10 | C14 | C19 | C15 | 179.9° | 179.7° |
| C10 | C14 | C19 | C18 | 165.4° | 162.4° |
| C14 | C10 | C7 | C8 | 0.4° | 0.2° |
| C10 | C14 | C15 | C9 | 0.1° | 0.7° |
| C10 | C14 | C15 | C16 | 179.9° | 179.3° |
| C10 | C14 | C19 | H16 | 74.1° | 77.3° |
| C10 | C14 | C19 | H17 | 44.8° | 42.0° |
| C1 | C20 | C21 | C25 | 179.3° | 179.7° |
| C1 | C20 | C21 | C22 | 179.5° | 180.0° |
| C1 | C20 | C25 | C24 | 179.6° | 179.8° |
| C20 | C1 | C2 | H2 | 60.3° | 173.2° |
| C20 | C1 | C2 | H3 | 59.9° | 53.2° |
| C20 | C1 | N3 | H6 | 112.6° | 28.9° |
| C1 | C20 | C21 | H18 | 0.5° | 0.0° |
| C1 | C20 | C25 | H21 | 0.4° | 0.0° |
| C14 | C19 | C18 | H16 | 120.6° | 120.3° |
| C14 | C19 | C18 | H17 | 120.6° | 120.4° |
| C14 | C19 | C18 | C17 | 46.3° | 51.0° |
| C19 | C14 | C15 | C9 | 180.0° | 178.9° |
| C19 | C14 | C15 | C16 | 0.0° | 1.0° |
| C19 | C14 | C10 | H9 | 0.2° | 0.6° |
| C14 | C19 | C18 | H14 | 166.4° | 68.7° |
| C14 | C19 | C18 | H15 | 73.8° | 170.8° |
| C14 | C19 | H16 | H17 | 118.3° | 119.4° |
| C18 | C19 | C14 | C15 | 14.7° | 17.9° |
| C19 | C18 | C17 | H14 | 120.1° | 119.7° |
| C19 | C18 | C17 | H15 | 120.1° | 119.8° |
| C19 | C18 | C17 | C16 | 64.1° | 69.8° |
| C19 | C18 | C17 | H12 | 55.9° | 170.5° |
| C19 | C18 | C17 | H13 | 175.8° | 49.9° |
| C19 | C18 | H14 | H15 | 119.6° | 120.5° |
| C18 | C19 | H16 | H17 | 118.3° | 119.5° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C15 | 0.2° | 0.1° |
| C8 | C7 | C5 | H4 | 153.6° | 30.0° |
| C8 | C7 | C5 | H5 | 87.2° | 150.0° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C8 | C7 | C10 | H9 | 179.6° | 179.8° |
| C14 | C15 | C9 | C8 | 0.1° | 0.6° |
| C14 | C15 | C9 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 17.3° | 18.1° |
| C14 | C15 | C9 | H8 | 180.0° | 179.4° |
| C15 | C14 | C10 | H9 | 179.7° | 179.6° |
| C14 | C15 | C16 | H10 | 103.2° | 102.3° |
| C14 | C15 | C16 | H11 | 137.8° | 138.3° |
| C15 | C14 | C19 | H16 | 105.8° | 102.4° |
| C15 | C14 | C19 | H17 | 135.3° | 138.3° |
| C18 | C17 | C16 | C15 | 48.7° | 51.2° |
| C18 | C17 | C16 | H12 | 120.1° | 119.7° |
| C18 | C17 | C16 | H13 | 120.1° | 119.8° |
| C18 | C17 | C16 | H10 | 71.8° | 69.1° |
| C18 | C17 | C16 | H11 | 169.2° | 171.4° |
| C18 | C17 | H12 | H13 | 119.9° | 120.6° |
| C17 | C18 | H14 | H15 | 119.6° | 120.5° |
| C17 | C18 | C19 | H16 | 74.3° | 69.2° |
| C17 | C18 | C19 | H17 | 166.9° | 171.4° |
| C20 | C21 | C22 | H18 | 180.0° | 180.0° |
| C21 | C20 | C25 | C24 | 0.3° | 0.5° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C1 | H1 | 152.9° | 20.0° |
| C20 | C21 | C22 | H19 | 179.9° | 180.0° |
| C21 | C20 | C25 | H21 | 179.7° | 179.7° |
| C25 | C20 | C21 | C22 | 0.2° | 0.3° |
| C20 | C25 | C24 | H21 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.2° | 0.4° |
| C25 | C20 | C1 | H1 | 26.4° | 160.2° |
| C25 | C20 | C21 | H18 | 179.8° | 179.8° |
| C20 | C25 | C24 | H20 | 179.8° | 179.8° |
| C8 | C9 | C15 | H8 | 180.0° | 179.9° |
| C8 | C9 | C15 | C16 | 179.9° | 179.4° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | C26 | 179.9° | 180.0° |
| C9 | C15 | C16 | C17 | 162.7° | 161.9° |
| C15 | C9 | C8 | H7 | 179.8° | 179.9° |
| C9 | C15 | C16 | H10 | 76.8° | 77.8° |
| C9 | C15 | C16 | H11 | 42.2° | 41.7° |
| C15 | C16 | C17 | H10 | 120.5° | 120.3° |
| C15 | C16 | C17 | H11 | 120.5° | 120.2° |
| C16 | C15 | C9 | H8 | 0.1° | 0.5° |
| C15 | C16 | H10 | H11 | 118.5° | 119.5° |
| C15 | C16 | C17 | H12 | 71.4° | 170.9° |
| C15 | C16 | C17 | H13 | 168.7° | 68.6° |
| C25 | C24 | C23 | C22 | 0.0° | 0.2° |
| C25 | C24 | C23 | H20 | 180.0° | 179.8° |
| C25 | C24 | C23 | C26 | 179.9° | 179.8° |
| C17 | C16 | H10 | H11 | 118.5° | 119.4° |
| C16 | C17 | H12 | H13 | 119.8° | 120.5° |
| C16 | C17 | C18 | H14 | 175.8° | 49.9° |
| C16 | C17 | C18 | H15 | 56.0° | 170.4° |
| C22 | C23 | C24 | C26 | 179.9° | 180.0° |
| C23 | C22 | C21 | H18 | 179.9° | 180.0° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C22 | C23 | C26 | H22 | 90.1° | 90.0° |
| C22 | C23 | C26 | H23 | 149.9° | 150.0° |
| C22 | C23 | C26 | H24 | 29.9° | 30.0° |
| C24 | C23 | C22 | H19 | 180.0° | 180.0° |
| C23 | C24 | C25 | H21 | 179.8° | 179.7° |
| C24 | C23 | C26 | H22 | 90.1° | 90.0° |
| C24 | C23 | C26 | H23 | 29.9° | 30.0° |
| C24 | C23 | C26 | H24 | 149.9° | 150.0° |
| C26 | C23 | C22 | H19 | 0.1° | 0.0° |
| C26 | C23 | C24 | H20 | 0.1° | 0.0° |
| C23 | C26 | H22 | H23 | 120.0° | 120.0° |
| C23 | C26 | H22 | H24 | 120.0° | 120.0° |
| C23 | C26 | H23 | H24 | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 56.4° | 66.8° |
| H1 | C1 | C2 | H3 | 176.5° | 173.2° |
| H1 | C1 | N3 | H6 | 129.5° | 148.9° |
| H7 | C8 | C9 | H8 | 0.2° | 0.0° |
| H10 | C16 | C17 | H12 | 168.1° | 50.6° |
| H10 | C16 | C17 | H13 | 48.2° | 171.1° |
| H11 | C16 | C17 | H12 | 49.1° | 68.9° |
| H11 | C16 | C17 | H13 | 70.8° | 51.7° |
| H12 | C17 | C18 | H14 | 64.2° | 69.8° |
| H12 | C17 | C18 | H15 | 176.1° | 50.7° |
| H13 | C17 | C18 | H14 | 55.7° | 169.6° |
| H13 | C17 | C18 | H15 | 64.0° | 69.9° |
| H14 | C18 | C19 | H16 | 45.9° | 171.0° |
| H14 | C18 | C19 | H17 | 73.0° | 51.7° |
| H15 | C18 | C19 | H16 | 165.6° | 50.6° |
| H15 | C18 | C19 | H17 | 46.8° | 68.8° |
| H18 | C21 | C22 | H19 | 0.1° | 0.0° |
| H20 | C24 | C25 | H21 | 0.2° | 0.1° |
| H22 | C26 | H23 | H24 | 120.0° | 120.1° |
