O9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.51Å | |
| C20 | S17 | sing | 1.76Å | 1.77Å | |
| F10 | C09 | sing | 1.35Å | 1.34Å | |
| C07 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| O19 | S17 | doub | 1.42Å | 1.45Å | |
| C09 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| S17 | O18 | doub | 1.42Å | 1.42Å | |
| S17 | N16 | sing | 1.66Å | 1.64Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.39Å | |
| N15 | C13 | sing | 1.35Å | 1.43Å | |
| C11 | C13 | sing | 1.48Å | 1.51Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C05 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.41Å | |
| C03 | C02 | sing | 1.53Å | 1.49Å | |
| O04 | C02 | sing | 1.43Å | 1.41Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| N15 | H18 | sing | 0.97Å | 1.00Å | |
| N16 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | C21 | 120.3° | 120.0° |
| C23 | C22 | H2 | 119.8° | 120.0° |
| C22 | C23 | H16 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C23 | C24 | H3 | 120.1° | 120.0° |
| C24 | C23 | H16 | 120.1° | 120.1° |
| C22 | C21 | C20 | 119.5° | 120.0° |
| C22 | C21 | H1 | 120.3° | 120.0° |
| C21 | C22 | H2 | 119.9° | 120.0° |
| C24 | C25 | C20 | 119.8° | 120.0° |
| C25 | C24 | H3 | 120.1° | 120.0° |
| C24 | C25 | H17 | 120.1° | 120.0° |
| C21 | C20 | C25 | 120.8° | 120.0° |
| C21 | C20 | S17 | 118.7° | 120.0° |
| C20 | C21 | H1 | 120.3° | 120.1° |
| C25 | C20 | S17 | 120.5° | 120.0° |
| C20 | C25 | H17 | 120.1° | 120.0° |
| C08 | C07 | C09 | 118.2° | 119.9° |
| C08 | C07 | C06 | 122.2° | 120.0° |
| C07 | C08 | H12 | 109.5° | 109.5° |
| C07 | C08 | H13 | 109.5° | 109.4° |
| C07 | C08 | H14 | 109.5° | 109.5° |
| C20 | S17 | O19 | 109.5° | 106.4° |
| C20 | S17 | O18 | 110.5° | 106.4° |
| C20 | S17 | N16 | 112.3° | 107.3° |
| F10 | C09 | C07 | 118.5° | 120.1° |
| F10 | C09 | C11 | 121.5° | 120.0° |
| C09 | C07 | C06 | 119.6° | 120.1° |
| C07 | C09 | C11 | 119.9° | 119.9° |
| C07 | C06 | C05 | 120.8° | 120.4° |
| C07 | C06 | H11 | 119.6° | 119.8° |
| O19 | S17 | O18 | 103.6° | 123.2° |
| O19 | S17 | N16 | 108.1° | 106.4° |
| C09 | C11 | C13 | 120.6° | 120.2° |
| C09 | C11 | C12 | 120.2° | 119.7° |
| O18 | S17 | N16 | 112.4° | 106.4° |
| S17 | N16 | N15 | 118.7° | 120.0° |
| S17 | N16 | H19 | 107.1° | 120.0° |
| C06 | C05 | C12 | 118.7° | 120.1° |
| C06 | C05 | O04 | 123.6° | 120.0° |
| C05 | C06 | H11 | 119.6° | 119.8° |
| N16 | N15 | C13 | 123.3° | 120.0° |
| N16 | N15 | H18 | 118.3° | 120.0° |
| N15 | N16 | H19 | 107.1° | 120.0° |
| N15 | C13 | C11 | 118.8° | 120.1° |
| N15 | C13 | O14 | 122.1° | 120.0° |
| C13 | N15 | H18 | 118.3° | 120.0° |
| C13 | C11 | C12 | 119.1° | 120.1° |
| C11 | C13 | O14 | 119.1° | 119.9° |
| C11 | C12 | C05 | 120.8° | 119.8° |
| C11 | C12 | H15 | 119.6° | 120.1° |
| C12 | C05 | O04 | 117.6° | 119.9° |
| C05 | C12 | H15 | 119.6° | 120.1° |
| C05 | O04 | C02 | 123.8° | 117.0° |
| C03 | C02 | O04 | 102.2° | 109.5° |
| C03 | C02 | C01 | 104.1° | 109.4° |
| C03 | C02 | H7 | 112.7° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| O04 | C02 | C01 | 111.1° | 109.5° |
| O04 | C02 | H7 | 113.9° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C01 | C02 | H7 | 112.1° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.4° | 109.5° |
| H8 | C03 | H10 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H12 | C08 | H14 | 109.5° | 109.4° |
| H13 | C08 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C23 | C22 | C21 | H2 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H1 | 179.8° | 179.9° |
| C22 | C23 | C24 | H3 | 180.0° | 179.8° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C24 | C25 | H3 | 180.0° | 179.5° |
| C23 | C24 | C25 | C20 | 0.0° | 0.5° |
| C24 | C23 | C22 | H2 | 179.9° | 179.9° |
| C23 | C24 | C25 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | H1 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.2° | 0.3° |
| C22 | C21 | C20 | S17 | 179.6° | 180.0° |
| C21 | C22 | C23 | H16 | 179.9° | 180.0° |
| C24 | C25 | C20 | C21 | 0.1° | 0.5° |
| C24 | C25 | C20 | H17 | 180.0° | 179.4° |
| C24 | C25 | C20 | S17 | 179.4° | 179.7° |
| C25 | C24 | C23 | H16 | 180.0° | 179.8° |
| C21 | C20 | C25 | S17 | 179.3° | 179.8° |
| C21 | C20 | S17 | O19 | 53.2° | 23.6° |
| C21 | C20 | S17 | O18 | 166.7° | 156.5° |
| C21 | C20 | S17 | N16 | 66.9° | 90.0° |
| C20 | C21 | C22 | H2 | 179.8° | 179.9° |
| C21 | C20 | C25 | H17 | 179.9° | 180.0° |
| C25 | C20 | S17 | O19 | 127.4° | 156.2° |
| C25 | C20 | S17 | O18 | 13.9° | 23.3° |
| C25 | C20 | S17 | N16 | 112.5° | 90.3° |
| C25 | C20 | C21 | H1 | 179.8° | 179.7° |
| C20 | C25 | C24 | H3 | 180.0° | 180.0° |
| C08 | C07 | C09 | F10 | 0.9° | 0.0° |
| C08 | C07 | C09 | C06 | 179.7° | 180.0° |
| C08 | C07 | C09 | C11 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 179.2° | 180.0° |
| C08 | C07 | C06 | H11 | 0.8° | 0.1° |
| C07 | C08 | H12 | H13 | 120.0° | 120.0° |
| C07 | C08 | H12 | H14 | 120.0° | 120.0° |
| C07 | C08 | H13 | H14 | 120.0° | 120.1° |
| C20 | S17 | O19 | O18 | 117.9° | 123.0° |
| C20 | S17 | O19 | N16 | 122.6° | 114.1° |
| C20 | S17 | O18 | N16 | 126.4° | 114.1° |
| C20 | S17 | N16 | N15 | 75.1° | 60.0° |
| S17 | C20 | C21 | H1 | 0.5° | 0.1° |
| S17 | C20 | C25 | H17 | 0.6° | 0.3° |
| C20 | S17 | N16 | H19 | 163.6° | 120.0° |
| F10 | C09 | C07 | C11 | 178.8° | 180.0° |
| F10 | C09 | C07 | C06 | 179.4° | 180.0° |
| F10 | C09 | C11 | C13 | 1.2° | 0.0° |
| F10 | C09 | C11 | C12 | 179.4° | 180.0° |
| C09 | C07 | C06 | C05 | 0.5° | 0.1° |
| C07 | C09 | C11 | C13 | 179.9° | 180.0° |
| C07 | C09 | C11 | C12 | 0.6° | 0.0° |
| C09 | C07 | C06 | H11 | 179.5° | 180.0° |
| C09 | C07 | C08 | H12 | 90.1° | 90.0° |
| C09 | C07 | C08 | H13 | 149.8° | 150.1° |
| C09 | C07 | C08 | H14 | 29.9° | 30.0° |
| C06 | C07 | C09 | C11 | 0.6° | 0.0° |
| C07 | C06 | C05 | H11 | 180.0° | 179.9° |
| C07 | C06 | C05 | C12 | 1.5° | 0.1° |
| C07 | C06 | C05 | O04 | 177.9° | 179.8° |
| C06 | C07 | C08 | H12 | 90.2° | 90.1° |
| C06 | C07 | C08 | H13 | 29.9° | 29.9° |
| C06 | C07 | C08 | H14 | 149.8° | 149.9° |
| O19 | S17 | O18 | N16 | 116.5° | 122.9° |
| O19 | S17 | N16 | N15 | 45.8° | 173.5° |
| O19 | S17 | N16 | H19 | 75.5° | 6.4° |
| C09 | C11 | C13 | N15 | 37.6° | 179.8° |
| C09 | C11 | C13 | C12 | 179.5° | 180.0° |
| C09 | C11 | C13 | O14 | 143.2° | 0.0° |
| C09 | C11 | C12 | C05 | 0.4° | 0.0° |
| C09 | C11 | C12 | H15 | 179.6° | 179.7° |
| O18 | S17 | N16 | N15 | 159.5° | 53.6° |
| O18 | S17 | N16 | H19 | 38.2° | 126.5° |
| S17 | N16 | N15 | H19 | 121.3° | 180.0° |
| S17 | N16 | N15 | C13 | 102.5° | 125.1° |
| S17 | N16 | N15 | H18 | 77.5° | 55.0° |
| C06 | C05 | C12 | C11 | 1.4° | 0.1° |
| C06 | C05 | C12 | O04 | 176.7° | 179.7° |
| C06 | C05 | O04 | C02 | 73.1° | 5.7° |
| C06 | C05 | C12 | H15 | 178.6° | 179.7° |
| N16 | N15 | C13 | H18 | 180.0° | 179.9° |
| N16 | N15 | C13 | C11 | 178.7° | 179.7° |
| N16 | N15 | C13 | O14 | 0.5° | 0.1° |
| N15 | C13 | C11 | O14 | 179.2° | 179.8° |
| N15 | C13 | C11 | C12 | 141.9° | 0.3° |
| C13 | N15 | N16 | H19 | 18.8° | 55.0° |
| C13 | C11 | C12 | C05 | 179.1° | 180.0° |
| C13 | C11 | C12 | H15 | 0.9° | 0.3° |
| C11 | C13 | N15 | H18 | 1.3° | 0.2° |
| C12 | C11 | C13 | O14 | 37.3° | 179.9° |
| C11 | C12 | C05 | H15 | 180.0° | 179.7° |
| C11 | C12 | C05 | O04 | 178.1° | 179.8° |
| O14 | C13 | N15 | H18 | 179.5° | 180.0° |
| C12 | C05 | O04 | C02 | 110.4° | 174.6° |
| C12 | C05 | C06 | H11 | 178.5° | 180.0° |
| C05 | O04 | C02 | C03 | 84.8° | 84.9° |
| C05 | O04 | C02 | C01 | 164.6° | 155.1° |
| C05 | O04 | C02 | H7 | 37.0° | 35.1° |
| O04 | C05 | C06 | H11 | 2.0° | 0.3° |
| O04 | C05 | C12 | H15 | 1.9° | 0.0° |
| C03 | C02 | O04 | C01 | 110.6° | 120.0° |
| C03 | C02 | O04 | H7 | 121.8° | 120.0° |
| C03 | C02 | C01 | H7 | 122.0° | 120.0° |
| C03 | C02 | C01 | H4 | 180.0° | 60.0° |
| C03 | C02 | C01 | H5 | 60.0° | 180.0° |
| C03 | C02 | C01 | H6 | 60.0° | 60.0° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| O04 | C02 | C01 | H7 | 128.6° | 120.0° |
| O04 | C02 | C01 | H4 | 70.7° | 180.0° |
| O04 | C02 | C01 | H5 | 169.3° | 60.0° |
| O04 | C02 | C01 | H6 | 49.3° | 60.0° |
| O04 | C02 | C03 | H8 | 180.0° | 60.0° |
| O04 | C02 | C03 | H9 | 60.0° | 60.0° |
| O04 | C02 | C03 | H10 | 60.0° | 180.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 119.9° |
| C01 | C02 | C03 | H8 | 64.3° | 60.0° |
| C01 | C02 | C03 | H9 | 175.7° | 180.0° |
| C01 | C02 | C03 | H10 | 55.7° | 60.0° |
| H1 | C21 | C22 | H2 | 0.2° | 0.0° |
| H2 | C22 | C23 | H16 | 0.1° | 0.1° |
| H3 | C24 | C23 | H16 | 0.1° | 0.3° |
| H3 | C24 | C25 | H17 | 0.0° | 0.5° |
| H4 | C01 | H5 | H6 | 120.0° | 120.1° |
| H4 | C01 | C02 | H7 | 58.0° | 60.0° |
| H5 | C01 | C02 | H7 | 62.1° | 60.0° |
| H6 | C01 | C02 | H7 | 178.0° | 180.0° |
| H7 | C02 | C03 | H8 | 57.3° | 180.0° |
| H7 | C02 | C03 | H9 | 62.6° | 60.0° |
| H7 | C02 | C03 | H10 | 177.4° | 60.0° |
| H8 | C03 | H9 | H10 | 120.0° | 120.0° |
| H12 | C08 | H13 | H14 | 120.0° | 120.0° |
| H18 | N15 | N16 | H19 | 161.2° | 125.0° |
