6SR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C1 | doub | 1.22Å | 1.22Å | |
| C9 | O8 | sing | 1.44Å | 1.44Å | |
| C9 | O10 | sing | 1.44Å | 1.44Å | |
| O8 | C4 | sing | 1.36Å | 1.37Å | |
| O10 | C5 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | N12 | sing | 1.35Å | 1.33Å | |
| C13 | N12 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N12 | C17 | sing | 1.47Å | 1.46Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.54Å | 1.51Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| N15 | C18 | sing | 1.39Å | 1.41Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.36Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.52Å | |
| C21 | C26 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C26 | O27 | doub | 1.21Å | 1.22Å | |
| C26 | C25 | sing | 1.51Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C1 | C2 | 117.8° | 120.0° |
| O11 | C1 | N12 | 119.8° | 120.0° |
| O8 | C9 | O10 | 104.5° | 103.8° |
| C9 | O8 | C4 | 108.4° | 105.4° |
| O8 | C9 | H4 | 110.7° | 110.6° |
| O8 | C9 | H19 | 110.7° | 110.5° |
| C9 | O10 | C5 | 108.3° | 105.5° |
| O10 | C9 | H4 | 110.7° | 110.5° |
| O10 | C9 | H19 | 110.7° | 110.6° |
| O8 | C4 | C5 | 109.2° | 108.6° |
| O8 | C4 | C3 | 128.9° | 131.4° |
| O10 | C5 | C4 | 109.6° | 108.6° |
| O10 | C5 | C6 | 128.5° | 131.3° |
| C5 | C4 | C3 | 121.9° | 120.0° |
| C4 | C5 | C6 | 121.9° | 120.1° |
| C4 | C3 | C2 | 117.1° | 119.9° |
| C4 | C3 | H1 | 121.5° | 120.1° |
| C5 | C6 | C7 | 117.1° | 120.2° |
| C5 | C6 | H2 | 121.4° | 119.9° |
| C3 | C2 | C7 | 120.7° | 119.9° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C2 | C3 | H1 | 121.4° | 120.1° |
| C6 | C7 | C2 | 121.2° | 120.0° |
| C7 | C6 | H2 | 121.4° | 119.9° |
| C6 | C7 | H3 | 119.4° | 120.0° |
| C7 | C2 | C1 | 119.4° | 120.1° |
| C2 | C7 | H3 | 119.4° | 120.0° |
| C2 | C1 | N12 | 122.3° | 120.0° |
| C1 | N12 | C13 | 117.4° | 120.9° |
| C1 | N12 | C17 | 121.0° | 120.9° |
| N12 | C13 | C14 | 113.4° | 108.5° |
| C13 | N12 | C17 | 121.6° | 118.3° |
| N12 | C13 | H5 | 108.5° | 109.7° |
| N12 | C13 | H6 | 108.5° | 109.6° |
| C13 | C14 | N15 | 112.7° | 109.3° |
| C14 | C13 | H5 | 108.5° | 109.6° |
| C14 | C13 | H6 | 108.5° | 109.6° |
| C13 | C14 | H7 | 108.6° | 109.6° |
| C13 | C14 | H8 | 108.7° | 109.5° |
| N12 | C17 | C16 | 105.5° | 108.3° |
| N12 | C17 | H11 | 110.5° | 109.6° |
| N12 | C17 | H12 | 110.4° | 109.7° |
| C14 | N15 | C16 | 113.7° | 111.2° |
| C14 | N15 | C18 | 113.3° | 111.0° |
| N15 | C14 | H7 | 108.7° | 109.5° |
| N15 | C14 | H8 | 108.6° | 109.4° |
| C17 | C16 | N15 | 101.8° | 109.3° |
| C17 | C16 | H9 | 111.3° | 109.7° |
| C17 | C16 | H10 | 111.3° | 109.5° |
| C16 | C17 | H11 | 110.4° | 109.8° |
| C16 | C17 | H12 | 110.4° | 109.7° |
| C16 | N15 | C18 | 113.6° | 111.0° |
| N15 | C16 | H9 | 111.3° | 109.5° |
| N15 | C16 | H10 | 111.4° | 109.5° |
| N15 | C18 | C19 | 117.5° | 119.9° |
| N15 | C18 | C23 | 120.5° | 120.0° |
| C19 | C18 | C23 | 121.9° | 120.1° |
| C18 | C19 | C20 | 119.8° | 120.1° |
| C18 | C19 | H13 | 120.1° | 120.0° |
| C18 | C23 | C22 | 117.3° | 120.2° |
| C18 | C23 | H15 | 121.3° | 119.9° |
| C19 | C20 | C21 | 117.1° | 120.2° |
| C20 | C19 | H13 | 120.1° | 120.0° |
| C19 | C20 | H14 | 121.5° | 119.9° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C23 | C22 | C24 | 127.2° | 130.5° |
| C22 | C23 | H15 | 121.4° | 119.8° |
| C20 | C21 | C22 | 123.8° | 119.5° |
| C20 | C21 | C26 | 127.5° | 129.9° |
| C21 | C20 | H14 | 121.5° | 120.0° |
| C21 | C22 | C24 | 112.6° | 109.5° |
| C22 | C21 | C26 | 108.6° | 110.7° |
| C22 | C24 | C25 | 104.5° | 106.3° |
| C22 | C24 | H16 | 110.7° | 110.1° |
| C22 | C24 | H18 | 110.7° | 110.2° |
| C21 | C26 | O27 | 123.7° | 125.9° |
| C21 | C26 | C25 | 109.7° | 108.2° |
| C24 | C25 | C26 | 104.5° | 105.4° |
| C25 | C24 | H16 | 110.7° | 110.1° |
| C24 | C25 | H17 | 110.7° | 110.3° |
| C25 | C24 | H18 | 110.7° | 110.1° |
| C24 | C25 | H20 | 110.7° | 110.3° |
| O27 | C26 | C25 | 126.6° | 125.9° |
| C26 | C25 | H17 | 110.7° | 110.3° |
| C26 | C25 | H20 | 110.7° | 110.3° |
| H4 | C9 | H19 | 109.4° | 110.7° |
| H5 | C13 | H6 | 109.5° | 109.8° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.8° |
| H16 | C24 | H18 | 109.5° | 110.1° |
| H17 | C25 | H20 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C1 | C2 | C3 | 74.7° | 39.6° |
| O11 | C1 | C2 | C7 | 103.3° | 140.2° |
| O11 | C1 | C2 | N12 | 177.1° | 179.7° |
| O11 | C1 | N12 | C13 | 18.6° | 174.5° |
| O11 | C1 | N12 | C17 | 163.8° | 5.8° |
| O8 | C9 | O10 | H4 | 119.2° | 118.6° |
| O8 | C9 | O10 | H19 | 119.2° | 118.6° |
| O8 | C9 | O10 | C5 | 0.1° | 27.3° |
| C9 | O8 | C4 | C5 | 0.1° | 17.2° |
| C9 | O8 | C4 | C3 | 179.8° | 162.7° |
| O8 | C9 | H4 | H19 | 122.3° | 122.8° |
| O10 | C9 | O8 | C4 | 0.1° | 27.2° |
| C9 | O10 | C5 | C4 | 0.1° | 17.4° |
| C9 | O10 | C5 | C6 | 179.6° | 162.7° |
| O10 | C9 | H4 | H19 | 122.3° | 122.8° |
| O8 | C4 | C5 | O10 | 0.0° | 0.1° |
| O8 | C4 | C5 | C3 | 179.9° | 179.9° |
| O8 | C4 | C5 | C6 | 179.7° | 180.0° |
| O8 | C4 | C3 | C2 | 179.7° | 180.0° |
| O8 | C4 | C3 | H1 | 0.3° | 0.1° |
| C4 | O8 | C9 | H4 | 119.1° | 145.7° |
| C4 | O8 | C9 | H19 | 119.4° | 91.4° |
| O10 | C5 | C4 | C6 | 179.7° | 179.8° |
| O10 | C5 | C4 | C3 | 179.9° | 179.9° |
| O10 | C5 | C6 | C7 | 179.9° | 179.8° |
| O10 | C5 | C6 | H2 | 0.1° | 0.2° |
| C5 | O10 | C9 | H4 | 119.1° | 145.9° |
| C5 | O10 | C9 | H19 | 119.4° | 91.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.4° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.4° | 0.3° |
| C4 | C3 | C2 | C1 | 178.4° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.6° |
| C5 | C6 | C7 | C2 | 0.7° | 0.7° |
| C5 | C6 | C7 | H3 | 179.4° | 180.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.6° |
| C3 | C2 | C7 | C1 | 178.0° | 179.7° |
| C3 | C2 | C1 | N12 | 108.1° | 140.2° |
| C3 | C2 | C7 | H3 | 179.3° | 180.0° |
| C6 | C7 | C2 | H3 | 180.0° | 179.3° |
| C6 | C7 | C2 | C1 | 178.7° | 179.7° |
| C7 | C2 | C1 | N12 | 73.8° | 40.1° |
| C7 | C2 | C3 | H1 | 179.6° | 179.8° |
| C2 | C7 | C6 | H2 | 179.3° | 179.7° |
| C2 | C1 | N12 | C13 | 158.5° | 5.3° |
| C2 | C1 | N12 | C17 | 19.1° | 174.5° |
| C1 | C2 | C3 | H1 | 1.6° | 0.0° |
| C1 | C2 | C7 | H3 | 1.3° | 0.3° |
| C1 | N12 | C13 | C17 | 177.6° | 179.8° |
| C1 | N12 | C13 | C14 | 158.6° | 128.8° |
| C1 | N12 | C17 | C16 | 152.7° | 128.7° |
| C1 | N12 | C13 | H5 | 80.8° | 9.1° |
| C1 | N12 | C13 | H6 | 38.1° | 111.5° |
| C1 | N12 | C17 | H11 | 88.0° | 111.5° |
| C1 | N12 | C17 | H12 | 33.3° | 9.1° |
| N12 | C13 | C14 | H5 | 120.6° | 119.7° |
| N12 | C13 | C14 | H6 | 120.6° | 119.7° |
| N12 | C13 | C14 | N15 | 25.5° | 53.8° |
| C13 | N12 | C17 | C16 | 24.8° | 51.5° |
| N12 | C13 | H5 | H6 | 118.2° | 120.5° |
| N12 | C13 | C14 | H7 | 146.0° | 66.1° |
| N12 | C13 | C14 | H8 | 94.9° | 173.7° |
| C13 | N12 | C17 | H11 | 94.5° | 68.2° |
| C13 | N12 | C17 | H12 | 144.2° | 171.2° |
| C14 | C13 | N12 | C17 | 23.8° | 51.5° |
| C13 | C14 | N15 | H7 | 120.5° | 120.0° |
| C13 | C14 | N15 | H8 | 120.5° | 119.9° |
| C13 | C14 | N15 | C16 | 21.9° | 63.1° |
| C13 | C14 | N15 | C18 | 153.5° | 172.7° |
| C14 | C13 | H5 | H6 | 118.2° | 120.5° |
| C13 | C14 | H7 | H8 | 118.5° | 120.1° |
| N12 | C17 | C16 | H11 | 119.4° | 119.6° |
| N12 | C17 | C16 | H12 | 119.3° | 119.6° |
| N12 | C17 | C16 | N15 | 69.8° | 54.0° |
| C17 | N12 | C13 | H5 | 96.8° | 171.2° |
| C17 | N12 | C13 | H6 | 144.3° | 68.3° |
| N12 | C17 | C16 | H9 | 171.4° | 65.9° |
| N12 | C17 | C16 | H10 | 49.0° | 173.9° |
| N12 | C17 | H11 | H12 | 121.8° | 120.5° |
| C14 | N15 | C16 | C17 | 71.3° | 63.2° |
| C14 | N15 | C16 | C18 | 131.5° | 124.2° |
| C14 | N15 | C18 | C19 | 40.2° | 0.0° |
| C14 | N15 | C18 | C23 | 143.6° | 179.8° |
| N15 | C14 | C13 | H5 | 95.0° | 173.6° |
| N15 | C14 | C13 | H6 | 146.1° | 65.9° |
| N15 | C14 | H7 | H8 | 118.5° | 120.0° |
| C14 | N15 | C16 | H9 | 170.0° | 56.9° |
| C14 | N15 | C16 | H10 | 47.5° | 176.9° |
| C17 | C16 | N15 | H9 | 118.7° | 120.1° |
| C17 | C16 | N15 | H10 | 118.8° | 119.9° |
| C17 | C16 | N15 | C18 | 157.2° | 172.6° |
| C17 | C16 | H9 | H10 | 123.5° | 120.1° |
| C16 | C17 | H11 | H12 | 121.8° | 120.7° |
| C16 | N15 | C18 | C19 | 171.9° | 124.3° |
| C16 | N15 | C18 | C23 | 11.9° | 55.9° |
| C16 | N15 | C14 | H7 | 98.6° | 56.9° |
| C16 | N15 | C14 | H8 | 142.3° | 177.0° |
| N15 | C16 | H9 | H10 | 123.6° | 120.0° |
| N15 | C16 | C17 | H11 | 49.6° | 65.6° |
| N15 | C16 | C17 | H12 | 170.8° | 173.7° |
| N15 | C18 | C19 | C23 | 176.1° | 179.7° |
| N15 | C18 | C19 | C20 | 177.5° | 180.0° |
| N15 | C18 | C23 | C22 | 177.3° | 179.8° |
| C18 | N15 | C14 | H7 | 33.0° | 67.2° |
| C18 | N15 | C14 | H8 | 86.0° | 52.8° |
| C18 | N15 | C16 | H9 | 38.5° | 67.3° |
| C18 | N15 | C16 | H10 | 84.0° | 52.7° |
| N15 | C18 | C19 | H13 | 2.5° | 0.0° |
| N15 | C18 | C23 | H15 | 2.7° | 0.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 1.2° | 0.5° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H14 | 179.7° | 180.0° |
| C19 | C18 | C23 | H15 | 178.8° | 179.7° |
| C23 | C18 | C19 | C20 | 1.4° | 0.2° |
| C18 | C23 | C22 | H15 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 0.0° | 0.5° |
| C18 | C23 | C22 | C24 | 178.9° | 179.8° |
| C23 | C18 | C19 | H13 | 178.6° | 179.7° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.0° | 0.1° |
| C19 | C20 | C21 | C26 | 178.9° | 180.0° |
| C23 | C22 | C21 | C20 | 1.2° | 0.2° |
| C23 | C22 | C21 | C24 | 179.0° | 179.8° |
| C23 | C22 | C21 | C26 | 179.5° | 179.8° |
| C23 | C22 | C24 | C25 | 179.6° | 179.7° |
| C23 | C22 | C24 | H16 | 61.2° | 60.6° |
| C23 | C22 | C24 | H18 | 60.4° | 61.1° |
| C20 | C21 | C22 | C26 | 178.3° | 180.0° |
| C20 | C21 | C22 | C24 | 179.8° | 180.0° |
| C20 | C21 | C26 | O27 | 1.7° | 0.0° |
| C20 | C21 | C26 | C25 | 179.9° | 180.0° |
| C21 | C20 | C19 | H13 | 179.7° | 180.0° |
| C21 | C22 | C24 | C25 | 0.7° | 0.0° |
| C22 | C21 | C26 | O27 | 176.5° | 180.0° |
| C22 | C21 | C26 | C25 | 1.8° | 0.0° |
| C22 | C21 | C20 | H14 | 179.0° | 180.0° |
| C21 | C22 | C23 | H15 | 180.0° | 179.8° |
| C21 | C22 | C24 | H16 | 119.9° | 119.2° |
| C21 | C22 | C24 | H18 | 118.5° | 119.2° |
| C24 | C22 | C21 | C26 | 1.5° | 0.0° |
| C22 | C24 | C25 | H16 | 119.2° | 119.2° |
| C22 | C24 | C25 | H18 | 119.2° | 119.3° |
| C22 | C24 | C25 | C26 | 0.4° | 0.0° |
| C24 | C22 | C23 | H15 | 1.1° | 0.0° |
| C22 | C24 | H16 | H18 | 122.3° | 121.6° |
| C22 | C24 | C25 | H17 | 119.6° | 118.9° |
| C22 | C24 | C25 | H20 | 118.9° | 119.1° |
| C21 | C26 | C25 | C24 | 1.3° | 0.0° |
| C21 | C26 | O27 | C25 | 178.0° | 180.0° |
| C26 | C21 | C20 | H14 | 1.0° | 0.0° |
| C21 | C26 | C25 | H17 | 120.5° | 119.0° |
| C21 | C26 | C25 | H20 | 118.0° | 119.0° |
| C24 | C25 | C26 | O27 | 176.9° | 180.0° |
| C24 | C25 | C26 | H17 | 119.2° | 119.0° |
| C24 | C25 | C26 | H20 | 119.2° | 119.0° |
| C25 | C24 | H16 | H18 | 122.3° | 121.6° |
| C24 | C25 | H17 | H20 | 122.3° | 122.0° |
| O27 | C26 | C25 | H17 | 57.7° | 61.0° |
| O27 | C26 | C25 | H20 | 63.8° | 61.0° |
| C26 | C25 | C24 | H16 | 118.8° | 119.2° |
| C26 | C25 | H17 | H20 | 122.3° | 122.1° |
| C26 | C25 | C24 | H18 | 119.6° | 119.2° |
| H2 | C6 | C7 | H3 | 0.7° | 0.4° |
| H5 | C13 | C14 | H7 | 25.5° | 53.6° |
| H5 | C13 | C14 | H8 | 144.5° | 66.5° |
| H6 | C13 | C14 | H7 | 93.4° | 174.2° |
| H6 | C13 | C14 | H8 | 25.7° | 54.0° |
| H9 | C16 | C17 | H11 | 69.2° | 174.5° |
| H9 | C16 | C17 | H12 | 52.1° | 53.7° |
| H10 | C16 | C17 | H11 | 168.3° | 54.3° |
| H10 | C16 | C17 | H12 | 70.4° | 66.4° |
| H13 | C19 | C20 | H14 | 0.3° | 0.0° |
| H16 | C24 | C25 | H17 | 0.4° | 0.2° |
| H16 | C24 | C25 | H20 | 121.9° | 121.8° |
| H17 | C25 | C24 | H18 | 121.2° | 121.8° |
| H18 | C24 | C25 | H20 | 0.4° | 0.2° |
