S06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.52Å | 1.54Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | O5 | sing | 1.42Å | 1.44Å | |
| C1 | O7 | sing | 1.44Å | 1.44Å | |
| C1 | C7 | sing | 1.54Å | 1.53Å | |
| O7 | N1 | sing | 1.47Å | 1.43Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| N1 | C8 | sing | 1.48Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.40Å | |
| C10 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 109.6° | 109.5° |
| O3 | C3 | C2 | 109.6° | 109.5° |
| O3 | C3 | H3 | 109.5° | 109.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O4 | C4 | C3 | 110.6° | 109.5° |
| O4 | C4 | C5 | 110.8° | 109.5° |
| O4 | C4 | H4 | 108.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.2° | 109.0° |
| C3 | C4 | C5 | 110.6° | 109.3° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C3 | C2 | O2 | 110.8° | 109.5° |
| C3 | C2 | C1 | 110.9° | 109.2° |
| C2 | C3 | H3 | 108.9° | 109.6° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C4 | C5 | C6 | 113.3° | 109.5° |
| C4 | C5 | O5 | 108.8° | 109.4° |
| C4 | C5 | H5 | 106.9° | 109.5° |
| C5 | C4 | H4 | 108.1° | 109.5° |
| O2 | C2 | C1 | 110.4° | 109.5° |
| O2 | C2 | H2 | 108.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 110.1° | 110.9° |
| C2 | C1 | O7 | 110.1° | 110.5° |
| C2 | C1 | C7 | 111.6° | 109.9° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| O6 | C6 | C5 | 109.3° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 108.0° | 109.5° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | O5 | C1 | 113.3° | 114.2° |
| O5 | C5 | H5 | 112.3° | 109.4° |
| O5 | C1 | O7 | 110.1° | 110.7° |
| O5 | C1 | C7 | 109.3° | 109.9° |
| O7 | C1 | C7 | 105.5° | 104.8° |
| C1 | O7 | N1 | 107.5° | 108.9° |
| C1 | C7 | C8 | 103.1° | 101.2° |
| C1 | C7 | H71 | 111.7° | 111.1° |
| C1 | C7 | H72 | 113.0° | 111.1° |
| O7 | N1 | C8 | 113.0° | 108.1° |
| O7 | N1 | HN1 | 108.3° | 111.0° |
| C7 | C8 | N1 | 108.0° | 103.3° |
| C7 | C8 | C9 | 127.5° | 110.7° |
| C7 | C8 | H8 | 117.2° | 110.7° |
| C8 | C7 | H71 | 111.6° | 111.1° |
| C8 | C7 | H72 | 113.0° | 111.1° |
| N1 | C8 | C9 | 124.5° | 110.6° |
| N1 | C8 | H8 | 133.7° | 110.7° |
| C8 | N1 | HN1 | 108.3° | 111.0° |
| C8 | C9 | C10 | 120.9° | 119.5° |
| C8 | C9 | C18 | 119.6° | 119.5° |
| C9 | C8 | H8 | 14.7° | 110.6° |
| C9 | C10 | C11 | 119.7° | 119.6° |
| C10 | C9 | C18 | 119.5° | 121.0° |
| C9 | C10 | H10 | 120.1° | 120.1° |
| C10 | C11 | C12 | 119.6° | 121.3° |
| C10 | C11 | C16 | 120.4° | 119.4° |
| C11 | C10 | H10 | 120.2° | 120.2° |
| C9 | C18 | C17 | 121.1° | 121.0° |
| C9 | C18 | H18 | 119.5° | 119.5° |
| C11 | C12 | C13 | 119.1° | 119.7° |
| C12 | C11 | C16 | 120.0° | 119.3° |
| C11 | C12 | H12 | 120.5° | 120.2° |
| C12 | C13 | C14 | 121.0° | 121.0° |
| C13 | C12 | H12 | 120.4° | 120.2° |
| C12 | C13 | H13 | 119.5° | 119.5° |
| C11 | C16 | C17 | 119.9° | 119.3° |
| C11 | C16 | C15 | 120.7° | 119.4° |
| C18 | C17 | C16 | 119.4° | 119.7° |
| C18 | C17 | H17 | 120.3° | 120.2° |
| C17 | C18 | H18 | 119.5° | 119.5° |
| C13 | C14 | C15 | 120.1° | 121.0° |
| C14 | C13 | H13 | 119.5° | 119.5° |
| C13 | C14 | H14 | 120.0° | 119.5° |
| C17 | C16 | C15 | 119.4° | 121.3° |
| C16 | C17 | H17 | 120.3° | 120.1° |
| C16 | C15 | C14 | 119.1° | 119.7° |
| C16 | C15 | H15 | 120.4° | 120.2° |
| C15 | C14 | H14 | 120.0° | 119.5° |
| C14 | C15 | H15 | 120.5° | 120.1° |
| H71 | C7 | H72 | 104.7° | 111.0° |
| H61 | C6 | H62 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 62.6° | 62.8° |
| O3 | C3 | C4 | C2 | 120.8° | 119.8° |
| O3 | C3 | C4 | H3 | 119.8° | 120.3° |
| O3 | C3 | C2 | H3 | 119.8° | 120.3° |
| O3 | C3 | C4 | C5 | 174.3° | 177.3° |
| O3 | C3 | C2 | O2 | 64.5° | 64.2° |
| O3 | C3 | C2 | C1 | 172.5° | 175.9° |
| O3 | C3 | C4 | H4 | 55.9° | 57.3° |
| O3 | C3 | C2 | H2 | 54.1° | 56.0° |
| O4 | C4 | C3 | C5 | 123.1° | 119.9° |
| O4 | C4 | C3 | H4 | 118.5° | 120.1° |
| O4 | C4 | C3 | C2 | 176.7° | 177.4° |
| O4 | C4 | C5 | H4 | 118.5° | 120.1° |
| O4 | C4 | C5 | C6 | 59.4° | 62.0° |
| O4 | C4 | C5 | O5 | 179.5° | 178.0° |
| O4 | C4 | C5 | H5 | 59.0° | 58.1° |
| O4 | C4 | C3 | H3 | 57.2° | 57.5° |
| C4 | C3 | C2 | H3 | 119.4° | 119.8° |
| C3 | C4 | C5 | H4 | 118.5° | 120.0° |
| C4 | C3 | C2 | O2 | 174.7° | 176.0° |
| C4 | C3 | C2 | C1 | 51.8° | 56.1° |
| C3 | C4 | C5 | C6 | 177.6° | 178.0° |
| C3 | C4 | C5 | O5 | 57.5° | 58.0° |
| C3 | C4 | C5 | H5 | 64.0° | 61.9° |
| C3 | C4 | O4 | HO4 | 107.2° | 179.9° |
| C4 | C3 | O3 | HO3 | 83.8° | 60.1° |
| C4 | C3 | C2 | H2 | 66.7° | 63.8° |
| C2 | C3 | C4 | C5 | 53.6° | 57.4° |
| C3 | C2 | O2 | C1 | 123.3° | 119.8° |
| C3 | C2 | O2 | H2 | 118.2° | 120.2° |
| C3 | C2 | C1 | H2 | 118.2° | 119.9° |
| C3 | C2 | C1 | O5 | 54.6° | 56.1° |
| C3 | C2 | C1 | O7 | 67.0° | 66.9° |
| C3 | C2 | C1 | C7 | 176.2° | 177.9° |
| C2 | C3 | C4 | H4 | 64.9° | 62.5° |
| C2 | C3 | O3 | HO3 | 155.1° | 179.5° |
| C3 | C2 | O2 | HO2 | 126.3° | 60.0° |
| C4 | C5 | C6 | O6 | 53.0° | 175.1° |
| C4 | C5 | C6 | O5 | 120.6° | 119.9° |
| C4 | C5 | C6 | H5 | 118.0° | 120.1° |
| C4 | C5 | O5 | H5 | 118.1° | 120.0° |
| C4 | C5 | O5 | C1 | 62.4° | 60.0° |
| C4 | C5 | C6 | H61 | 67.0° | 55.1° |
| C4 | C5 | C6 | H62 | 173.0° | 64.9° |
| C5 | C4 | O4 | HO4 | 15.8° | 60.1° |
| C5 | C4 | C3 | H3 | 65.9° | 62.4° |
| O2 | C2 | C1 | H2 | 118.6° | 120.1° |
| O2 | C2 | C1 | O5 | 177.8° | 176.1° |
| O2 | C2 | C1 | O7 | 56.2° | 53.1° |
| O2 | C2 | C1 | C7 | 60.6° | 62.1° |
| O2 | C2 | C3 | H3 | 55.3° | 56.2° |
| C2 | C1 | O5 | C5 | 61.1° | 59.5° |
| C2 | C1 | O5 | O7 | 121.6° | 122.9° |
| C2 | C1 | O5 | C7 | 123.0° | 121.7° |
| C2 | C1 | O7 | C7 | 120.6° | 118.4° |
| C2 | C1 | O7 | N1 | 137.1° | 141.2° |
| C2 | C1 | C7 | C8 | 136.0° | 154.0° |
| C2 | C1 | C7 | H71 | 104.0° | 36.0° |
| C2 | C1 | C7 | H72 | 13.7° | 88.0° |
| C1 | C2 | C3 | H3 | 67.7° | 63.8° |
| C1 | C2 | O2 | HO2 | 3.0° | 179.7° |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 120.0° | 120.0° |
| O6 | C6 | C5 | O5 | 67.6° | 65.0° |
| O6 | C6 | C5 | H5 | 171.0° | 55.0° |
| O6 | C6 | H61 | H62 | 120.1° | 120.0° |
| C6 | C5 | O5 | H5 | 118.6° | 120.0° |
| C6 | C5 | O5 | C1 | 174.3° | 179.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 77.9° | 180.0° |
| C6 | C5 | C4 | H4 | 59.1° | 58.1° |
| C5 | O5 | C1 | O7 | 60.4° | 63.4° |
| C5 | O5 | C1 | C7 | 175.9° | 178.8° |
| O5 | C5 | C6 | H61 | 172.4° | 175.0° |
| O5 | C5 | C6 | H62 | 52.5° | 55.0° |
| O5 | C5 | C4 | H4 | 61.1° | 61.9° |
| O5 | C1 | O7 | C7 | 117.8° | 118.5° |
| O5 | C1 | O7 | N1 | 101.3° | 95.7° |
| O5 | C1 | C7 | C8 | 101.9° | 83.7° |
| O5 | C1 | C7 | H71 | 18.1° | 158.3° |
| O5 | C1 | C7 | H72 | 135.8° | 34.3° |
| C1 | O5 | C5 | H5 | 55.7° | 59.9° |
| O5 | C1 | C2 | H2 | 63.7° | 63.8° |
| O7 | C1 | C7 | C8 | 16.5° | 35.3° |
| C1 | O7 | N1 | C8 | 10.3° | 0.2° |
| O7 | C1 | C7 | H71 | 136.4° | 82.7° |
| O7 | C1 | C7 | H72 | 105.9° | 153.2° |
| C1 | O7 | N1 | HN1 | 130.3° | 122.2° |
| O7 | C1 | C2 | H2 | 174.8° | 173.2° |
| C7 | C1 | O7 | N1 | 16.6° | 22.8° |
| C1 | C7 | C8 | H71 | 120.0° | 118.0° |
| C1 | C7 | C8 | H72 | 122.3° | 118.0° |
| C1 | C7 | C8 | N1 | 10.8° | 34.5° |
| C1 | C7 | C8 | C9 | 171.3° | 153.0° |
| C1 | C7 | C8 | H8 | 158.8° | 84.0° |
| C1 | C7 | H71 | H72 | 122.6° | 124.1° |
| C7 | C1 | C2 | H2 | 58.0° | 58.0° |
| O7 | N1 | C8 | C7 | 0.8° | 22.2° |
| O7 | N1 | C8 | HN1 | 120.0° | 122.0° |
| O7 | N1 | C8 | C9 | 178.8° | 140.7° |
| O7 | N1 | C8 | H8 | 166.3° | 96.4° |
| C7 | C8 | N1 | C9 | 178.0° | 118.5° |
| C7 | C8 | N1 | H8 | 167.1° | 118.6° |
| C7 | C8 | C9 | H8 | 49.3° | 123.1° |
| C7 | C8 | C9 | C10 | 19.6° | 102.3° |
| C7 | C8 | C9 | C18 | 162.3° | 77.6° |
| C8 | C7 | H71 | H72 | 122.6° | 124.1° |
| C7 | C8 | N1 | HN1 | 119.1° | 99.8° |
| N1 | C8 | C9 | H8 | 133.1° | 123.0° |
| N1 | C8 | C9 | C10 | 158.0° | 143.8° |
| N1 | C8 | C9 | C18 | 20.1° | 36.3° |
| N1 | C8 | C7 | H71 | 130.8° | 83.5° |
| N1 | C8 | C7 | H72 | 111.5° | 152.5° |
| C8 | C9 | C10 | C18 | 178.1° | 179.9° |
| C8 | C9 | C10 | C11 | 178.8° | 180.0° |
| C8 | C9 | C18 | C17 | 179.1° | 180.0° |
| C8 | C9 | C10 | H10 | 1.2° | 0.2° |
| C8 | C9 | C18 | H18 | 0.9° | 0.1° |
| C9 | C8 | C7 | H71 | 51.3° | 35.0° |
| C9 | C8 | C7 | H72 | 66.4° | 89.0° |
| C9 | C8 | N1 | HN1 | 58.8° | 18.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C16 | 0.4° | 0.0° |
| C10 | C9 | C18 | C17 | 0.9° | 0.1° |
| C10 | C9 | C18 | H18 | 179.0° | 180.0° |
| C10 | C9 | C8 | H8 | 68.8° | 20.8° |
| C11 | C10 | C9 | C18 | 0.7° | 0.1° |
| C10 | C11 | C12 | C16 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C16 | C17 | 0.4° | 0.0° |
| C10 | C11 | C16 | C15 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.1° |
| C9 | C18 | C17 | H18 | 180.0° | 180.0° |
| C9 | C18 | C17 | C16 | 0.9° | 0.0° |
| C18 | C9 | C10 | H10 | 179.3° | 179.7° |
| C9 | C18 | C17 | H17 | 179.1° | 180.0° |
| C18 | C9 | C8 | H8 | 113.0° | 159.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C17 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.0° |
| C12 | C11 | C10 | H10 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C11 | C16 | C17 | C18 | 0.6° | 0.0° |
| C11 | C16 | C17 | C15 | 179.5° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.1° |
| C16 | C11 | C10 | H10 | 179.6° | 179.7° |
| C16 | C11 | C12 | H12 | 179.6° | 179.9° |
| C11 | C16 | C15 | H15 | 179.7° | 180.0° |
| C11 | C16 | C17 | H17 | 179.4° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 179.7° | 180.0° |
| C17 | C16 | C15 | H15 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.1° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.9° | 0.0° |
| H8 | C8 | C7 | H71 | 38.8° | 158.0° |
| H8 | C8 | C7 | H72 | 78.9° | 34.0° |
| H8 | C8 | N1 | HN1 | 73.7° | 141.7° |
| H5 | C5 | C6 | H61 | 50.9° | 65.0° |
| H5 | C5 | C6 | H62 | 69.0° | 175.0° |
| H5 | C5 | C4 | H4 | 177.5° | 178.1° |
| H61 | C6 | O6 | HO6 | 42.1° | 60.1° |
| H62 | C6 | O6 | HO6 | 162.1° | 59.9° |
| H4 | C4 | O4 | HO4 | 134.3° | 60.0° |
| H4 | C4 | C3 | H3 | 175.7° | 177.6° |
| H3 | C3 | O3 | HO3 | 35.6° | 60.2° |
| H3 | C3 | C2 | H2 | 173.9° | 176.3° |
| H2 | C2 | O2 | HO2 | 115.5° | 60.2° |
