S36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C02 | sing | 1.36Å | 1.36Å | |
| C02 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C03 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C01 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | O10 | sing | 1.36Å | 1.35Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C07 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.38Å | 1.46Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | N08 | sing | 1.47Å | 1.44Å | |
| C18 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.46Å | |
| C07 | O09 | doub | 1.22Å | 1.22Å | |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| N08 | C15 | sing | 1.47Å | 1.42Å | |
| C17 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| O10 | H3 | sing | 0.97Å | 0.95Å | |
| O11 | H4 | sing | 0.97Å | 0.95Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C02 | C01 | 119.1° | 119.9° |
| O11 | C02 | C03 | 120.5° | 119.9° |
| C02 | O11 | H4 | 109.5° | 113.9° |
| C01 | C02 | C03 | 120.3° | 120.3° |
| C02 | C01 | C06 | 120.0° | 120.0° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C02 | C03 | C12 | 121.7° | 119.9° |
| C02 | C03 | C04 | 119.6° | 120.2° |
| C03 | C12 | C14 | 113.8° | 109.4° |
| C03 | C12 | C13 | 110.0° | 109.5° |
| C12 | C03 | C04 | 118.6° | 119.9° |
| C03 | C12 | H5 | 106.9° | 109.4° |
| C14 | C12 | C13 | 111.2° | 109.5° |
| C14 | C12 | H5 | 107.3° | 109.5° |
| C12 | C14 | H9 | 109.5° | 109.5° |
| C12 | C14 | H10 | 109.5° | 109.5° |
| C12 | C14 | H11 | 109.5° | 109.4° |
| C13 | C12 | H5 | 107.3° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.4° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C01 | C06 | O10 | 121.0° | 120.1° |
| C01 | C06 | C05 | 119.3° | 119.7° |
| C06 | C01 | H1 | 120.0° | 120.0° |
| C03 | C04 | C05 | 119.6° | 120.0° |
| C03 | C04 | H2 | 120.2° | 120.1° |
| O10 | C06 | C05 | 119.6° | 120.2° |
| C06 | O10 | H3 | 109.5° | 114.0° |
| C06 | C05 | C04 | 121.2° | 119.7° |
| C06 | C05 | C07 | 118.9° | 120.1° |
| C04 | C05 | C07 | 119.9° | 120.2° |
| C05 | C04 | H2 | 120.2° | 120.0° |
| C22 | C23 | C18 | 119.2° | 120.5° |
| C23 | C22 | C21 | 121.2° | 119.7° |
| C23 | C22 | H20 | 119.4° | 120.2° |
| C22 | C23 | H21 | 120.4° | 119.7° |
| C23 | C18 | C19 | 121.3° | 117.8° |
| C23 | C18 | C17 | 119.1° | 119.9° |
| C18 | C23 | H21 | 120.4° | 119.8° |
| C05 | C07 | N08 | 122.2° | 120.0° |
| C05 | C07 | O09 | 119.9° | 120.0° |
| C22 | C21 | C20 | 119.8° | 119.8° |
| C22 | C21 | H19 | 120.1° | 120.1° |
| C21 | C22 | H20 | 119.4° | 120.1° |
| C18 | C19 | N08 | 112.1° | 109.9° |
| C19 | C18 | C17 | 119.6° | 122.3° |
| C18 | C19 | H16 | 108.8° | 109.4° |
| C18 | C19 | H17 | 108.8° | 109.5° |
| C19 | N08 | C07 | 121.4° | 121.3° |
| C19 | N08 | C15 | 122.9° | 117.3° |
| N08 | C19 | H16 | 108.8° | 109.6° |
| N08 | C19 | H17 | 108.8° | 109.1° |
| C18 | C17 | C20 | 122.0° | 119.5° |
| C18 | C17 | C16 | 118.3° | 122.9° |
| N08 | C07 | O09 | 117.9° | 120.0° |
| C07 | N08 | C15 | 113.9° | 121.3° |
| C21 | C20 | C17 | 118.6° | 120.6° |
| C21 | C20 | H18 | 120.7° | 119.7° |
| C20 | C21 | H19 | 120.1° | 120.1° |
| N08 | C15 | C16 | 117.2° | 107.9° |
| N08 | C15 | H12 | 107.5° | 109.8° |
| N08 | C15 | H13 | 107.5° | 109.8° |
| C20 | C17 | C16 | 119.7° | 117.6° |
| C17 | C20 | H18 | 120.7° | 119.7° |
| C17 | C16 | C15 | 110.2° | 110.9° |
| C17 | C16 | H14 | 109.3° | 109.2° |
| C17 | C16 | H15 | 109.3° | 109.2° |
| C16 | C15 | H12 | 107.5° | 109.8° |
| C16 | C15 | H13 | 107.5° | 109.8° |
| C15 | C16 | H14 | 109.3° | 109.2° |
| C15 | C16 | H15 | 109.3° | 109.2° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.8° |
| H14 | C16 | H15 | 109.5° | 109.2° |
| H16 | C19 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C02 | C01 | C03 | 177.6° | 179.9° |
| O11 | C02 | C03 | C12 | 6.2° | 0.1° |
| O11 | C02 | C01 | C06 | 178.0° | 179.9° |
| O11 | C02 | C03 | C04 | 178.3° | 179.9° |
| O11 | C02 | C01 | H1 | 2.0° | 0.4° |
| C01 | C02 | C03 | C12 | 176.2° | 180.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.7° | 0.1° |
| C02 | C01 | C06 | O10 | 178.4° | 179.7° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | O11 | H4 | 180.0° | 90.1° |
| C02 | C03 | C12 | C04 | 175.5° | 179.9° |
| C02 | C03 | C12 | C14 | 147.1° | 120.0° |
| C02 | C03 | C12 | C13 | 87.3° | 119.9° |
| C03 | C02 | C01 | C06 | 0.3° | 0.1° |
| C02 | C03 | C04 | C05 | 0.7° | 0.0° |
| C03 | C02 | C01 | H1 | 179.7° | 179.8° |
| C02 | C03 | C04 | H2 | 179.3° | 179.9° |
| C03 | C02 | O11 | H4 | 2.4° | 90.1° |
| C02 | C03 | C12 | H5 | 28.9° | 0.1° |
| C03 | C12 | C14 | C13 | 124.9° | 120.0° |
| C03 | C12 | C14 | H5 | 118.0° | 119.9° |
| C03 | C12 | C13 | H5 | 116.0° | 120.0° |
| C12 | C03 | C04 | C05 | 176.3° | 180.0° |
| C12 | C03 | C04 | H2 | 3.7° | 0.0° |
| C03 | C12 | C13 | H6 | 180.0° | 60.0° |
| C03 | C12 | C13 | H7 | 60.0° | 180.0° |
| C03 | C12 | C13 | H8 | 60.0° | 60.0° |
| C03 | C12 | C14 | H9 | 180.0° | 60.1° |
| C03 | C12 | C14 | H10 | 60.0° | 60.0° |
| C03 | C12 | C14 | H11 | 60.0° | 180.0° |
| C14 | C12 | C13 | H5 | 117.0° | 120.1° |
| C14 | C12 | C03 | C04 | 37.3° | 60.0° |
| C14 | C12 | C13 | H6 | 53.0° | 60.0° |
| C14 | C12 | C13 | H7 | 173.0° | 60.0° |
| C14 | C12 | C13 | H8 | 67.0° | 180.0° |
| C12 | C14 | H9 | H10 | 120.0° | 120.1° |
| C12 | C14 | H9 | H11 | 120.0° | 120.0° |
| C12 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | C03 | C04 | 88.2° | 60.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| C13 | C12 | C14 | H9 | 55.1° | 59.9° |
| C13 | C12 | C14 | H10 | 65.0° | 180.0° |
| C13 | C12 | C14 | H11 | 175.1° | 60.0° |
| C01 | C06 | O10 | C05 | 178.4° | 179.7° |
| C01 | C06 | C05 | C04 | 0.0° | 0.1° |
| C01 | C06 | C05 | C07 | 179.5° | 180.0° |
| C01 | C06 | O10 | H3 | 160.6° | 90.1° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | C07 | 179.1° | 180.0° |
| C04 | C03 | C12 | H5 | 155.6° | 180.0° |
| O10 | C06 | C05 | C04 | 178.4° | 179.7° |
| O10 | C06 | C05 | C07 | 2.1° | 0.3° |
| O10 | C06 | C01 | H1 | 1.6° | 0.0° |
| C06 | C05 | C04 | C07 | 179.5° | 180.0° |
| C06 | C05 | C07 | N08 | 116.2° | 129.1° |
| C06 | C05 | C07 | O09 | 65.9° | 50.9° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C06 | C05 | C04 | H2 | 179.6° | 180.0° |
| C05 | C06 | O10 | H3 | 17.8° | 90.3° |
| C04 | C05 | C07 | N08 | 63.3° | 50.8° |
| C04 | C05 | C07 | O09 | 114.6° | 129.2° |
| C22 | C23 | C18 | H21 | 180.0° | 180.0° |
| C23 | C22 | C21 | H20 | 180.0° | 179.8° |
| C22 | C23 | C18 | C19 | 179.0° | 179.4° |
| C22 | C23 | C18 | C17 | 0.2° | 0.4° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C23 | C22 | C21 | H19 | 179.9° | 179.9° |
| C18 | C23 | C22 | C21 | 0.0° | 0.2° |
| C23 | C18 | C19 | C17 | 178.7° | 179.8° |
| C23 | C18 | C19 | N08 | 153.0° | 169.1° |
| C23 | C18 | C17 | C20 | 0.3° | 0.4° |
| C23 | C18 | C17 | C16 | 178.9° | 179.1° |
| C23 | C18 | C19 | H16 | 86.6° | 48.7° |
| C23 | C18 | C19 | H17 | 32.6° | 71.2° |
| C18 | C23 | C22 | H20 | 179.9° | 180.0° |
| C05 | C07 | N08 | C19 | 14.8° | 3.9° |
| C05 | C07 | N08 | O09 | 178.0° | 180.0° |
| C05 | C07 | N08 | C15 | 179.8° | 175.8° |
| C07 | C05 | C04 | H2 | 0.9° | 0.1° |
| C22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | C17 | 0.0° | 0.0° |
| C22 | C21 | C20 | H18 | 180.0° | 179.8° |
| C21 | C22 | C23 | H21 | 180.0° | 179.8° |
| C18 | C19 | N08 | H16 | 120.4° | 120.3° |
| C18 | C19 | N08 | H17 | 120.4° | 120.0° |
| C18 | C19 | N08 | C07 | 144.3° | 135.7° |
| C18 | C19 | N08 | C15 | 19.3° | 44.1° |
| C19 | C18 | C17 | C20 | 179.1° | 179.4° |
| C19 | C18 | C17 | C16 | 0.2° | 1.0° |
| C18 | C19 | H16 | H17 | 118.8° | 119.9° |
| C19 | C18 | C23 | H21 | 1.0° | 0.6° |
| N08 | C19 | C18 | C17 | 28.3° | 11.1° |
| C19 | N08 | C07 | C15 | 164.9° | 179.7° |
| C19 | N08 | C07 | O09 | 167.2° | 176.1° |
| C19 | N08 | C15 | C16 | 18.2° | 64.0° |
| C19 | N08 | C15 | H12 | 139.3° | 55.6° |
| C19 | N08 | C15 | H13 | 102.9° | 176.4° |
| N08 | C19 | H16 | H17 | 118.8° | 119.6° |
| C18 | C17 | C20 | C21 | 0.2° | 0.2° |
| C18 | C17 | C20 | C16 | 179.2° | 179.6° |
| C18 | C17 | C16 | C15 | 36.0° | 20.0° |
| C18 | C17 | C16 | H14 | 156.1° | 140.3° |
| C18 | C17 | C16 | H15 | 84.1° | 100.3° |
| C17 | C18 | C19 | H16 | 92.1° | 131.5° |
| C17 | C18 | C19 | H17 | 148.7° | 108.7° |
| C18 | C17 | C20 | H18 | 179.8° | 180.0° |
| C17 | C18 | C23 | H21 | 179.8° | 179.6° |
| C07 | N08 | C15 | C16 | 177.1° | 115.7° |
| C07 | N08 | C15 | H12 | 56.0° | 124.7° |
| C07 | N08 | C15 | H13 | 61.8° | 3.9° |
| C07 | N08 | C19 | H16 | 95.3° | 15.4° |
| C07 | N08 | C19 | H17 | 23.9° | 104.3° |
| O09 | C07 | N08 | C15 | 2.3° | 4.2° |
| C21 | C20 | C17 | H18 | 180.0° | 179.9° |
| C21 | C20 | C17 | C16 | 179.0° | 179.4° |
| C20 | C21 | C22 | H20 | 179.9° | 179.8° |
| N08 | C15 | C16 | C17 | 45.5° | 47.4° |
| N08 | C15 | C16 | H12 | 121.1° | 119.6° |
| N08 | C15 | C16 | H13 | 121.1° | 119.6° |
| N08 | C15 | H12 | H13 | 116.5° | 120.8° |
| N08 | C15 | C16 | H14 | 165.6° | 167.8° |
| N08 | C15 | C16 | H15 | 74.6° | 72.9° |
| C15 | N08 | C19 | H16 | 101.1° | 164.3° |
| C15 | N08 | C19 | H17 | 139.7° | 75.9° |
| C20 | C17 | C16 | C15 | 144.8° | 160.4° |
| C20 | C17 | C16 | H14 | 24.7° | 40.1° |
| C20 | C17 | C16 | H15 | 95.1° | 79.2° |
| C17 | C20 | C21 | H19 | 180.0° | 179.9° |
| C17 | C16 | C15 | H14 | 120.1° | 120.4° |
| C17 | C16 | C15 | H15 | 120.1° | 120.3° |
| C17 | C16 | C15 | H12 | 166.6° | 72.2° |
| C17 | C16 | C15 | H13 | 75.6° | 167.1° |
| C17 | C16 | H14 | H15 | 119.7° | 119.3° |
| C16 | C17 | C20 | H18 | 1.0° | 0.5° |
| C16 | C15 | H12 | H13 | 116.5° | 120.8° |
| C15 | C16 | H14 | H15 | 119.7° | 119.3° |
| H5 | C12 | C13 | H6 | 64.0° | 179.9° |
| H5 | C12 | C13 | H7 | 56.0° | 60.1° |
| H5 | C12 | C13 | H8 | 176.0° | 60.0° |
| H5 | C12 | C14 | H9 | 62.0° | 180.0° |
| H5 | C12 | C14 | H10 | 178.0° | 59.9° |
| H5 | C12 | C14 | H11 | 58.0° | 60.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C14 | H10 | H11 | 120.0° | 119.9° |
| H12 | C15 | C16 | H14 | 73.3° | 48.2° |
| H12 | C15 | C16 | H15 | 46.5° | 167.5° |
| H13 | C15 | C16 | H14 | 44.5° | 72.6° |
| H13 | C15 | C16 | H15 | 164.3° | 46.7° |
| H18 | C20 | C21 | H19 | 0.0° | 0.3° |
| H19 | C21 | C22 | H20 | 0.1° | 0.3° |
| H20 | C22 | C23 | H21 | 0.0° | 0.0° |
