R9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.71Å | 1.58Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.43Å | Aromatic |
| C03 | N04 | sing | 1.34Å | 1.46Å | Aromatic |
| S01 | C05 | sing | 1.71Å | 1.70Å | Aromatic |
| N04 | C05 | doub | 1.29Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.48Å | |
| C06 | O07 | sing | 1.43Å | 1.41Å | |
| O07 | C08 | sing | 1.36Å | 1.35Å | |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C14 | sing | 1.47Å | 1.43Å | |
| C14 | O15 | doub | 1.22Å | 1.27Å | |
| C14 | O16 | sing | 1.35Å | 1.26Å | |
| C09 | CL17 | sing | 1.74Å | 1.70Å | |
| C02 | H18 | sing | 1.08Å | 1.08Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S01 | C02 | C03 | 110.9° | 108.8° |
| C02 | S01 | C05 | 93.8° | 91.1° |
| S01 | C02 | H18 | 124.5° | 125.6° |
| C02 | C03 | N04 | 112.7° | 113.7° |
| C02 | C03 | C14 | 126.5° | 123.2° |
| C03 | C02 | H18 | 124.6° | 125.6° |
| C03 | N04 | C05 | 107.1° | 115.8° |
| N04 | C03 | C14 | 120.7° | 123.1° |
| S01 | C05 | N04 | 115.3° | 110.6° |
| S01 | C05 | C06 | 122.3° | 124.7° |
| N04 | C05 | C06 | 122.4° | 124.7° |
| C05 | C06 | O07 | 112.2° | 109.4° |
| C05 | C06 | H19 | 108.8° | 109.5° |
| C05 | C06 | H20 | 108.8° | 109.5° |
| C06 | O07 | C08 | 119.7° | 117.0° |
| O07 | C06 | H19 | 108.8° | 109.4° |
| O07 | C06 | H20 | 108.8° | 109.5° |
| O07 | C08 | C09 | 116.9° | 120.1° |
| O07 | C08 | C13 | 123.2° | 120.1° |
| C08 | C09 | C10 | 119.3° | 119.9° |
| C09 | C08 | C13 | 119.9° | 119.9° |
| C08 | C09 | CL17 | 118.2° | 120.0° |
| C09 | C10 | C11 | 121.0° | 120.1° |
| C10 | C09 | CL17 | 122.5° | 120.1° |
| C09 | C10 | H21 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | H21 | 119.5° | 120.0° |
| C10 | C11 | H22 | 120.2° | 119.9° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C12 | C11 | H22 | 120.2° | 119.9° |
| C11 | C12 | H23 | 120.2° | 120.0° |
| C08 | C13 | C12 | 120.5° | 120.0° |
| C08 | C13 | H24 | 119.8° | 120.0° |
| C12 | C13 | H24 | 119.8° | 120.0° |
| C13 | C12 | H23 | 120.2° | 119.9° |
| C03 | C14 | O15 | 116.9° | 120.0° |
| C03 | C14 | O16 | 117.7° | 120.0° |
| O15 | C14 | O16 | 125.4° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| H19 | C06 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | H18 | 180.0° | 179.7° |
| S01 | C02 | C03 | N04 | 4.0° | 0.3° |
| C02 | S01 | C05 | N04 | 1.0° | 0.3° |
| C02 | S01 | C05 | C06 | 177.7° | 180.0° |
| S01 | C02 | C03 | C14 | 178.3° | 179.7° |
| C02 | C03 | N04 | C14 | 177.8° | 180.0° |
| C03 | C02 | S01 | C05 | 1.8° | 0.0° |
| C02 | C03 | N04 | C05 | 4.5° | 0.5° |
| C02 | C03 | C14 | O15 | 9.4° | 0.0° |
| C02 | C03 | C14 | O16 | 170.0° | 180.0° |
| C03 | N04 | C05 | S01 | 3.3° | 0.5° |
| C03 | N04 | C05 | C06 | 175.4° | 179.7° |
| N04 | C03 | C14 | O15 | 168.1° | 180.0° |
| N04 | C03 | C14 | O16 | 12.5° | 0.0° |
| N04 | C03 | C02 | H18 | 176.0° | 180.0° |
| S01 | C05 | N04 | C06 | 178.7° | 179.8° |
| S01 | C05 | C06 | O07 | 32.6° | 90.0° |
| C05 | S01 | C02 | H18 | 178.2° | 179.7° |
| S01 | C05 | C06 | H19 | 87.8° | 30.0° |
| S01 | C05 | C06 | H20 | 153.0° | 150.0° |
| N04 | C05 | C06 | O07 | 148.8° | 89.8° |
| C05 | N04 | C03 | C14 | 177.6° | 179.5° |
| N04 | C05 | C06 | H19 | 90.8° | 150.3° |
| N04 | C05 | C06 | H20 | 28.4° | 30.2° |
| C05 | C06 | O07 | H19 | 120.4° | 120.0° |
| C05 | C06 | O07 | H20 | 120.4° | 120.0° |
| C05 | C06 | O07 | C08 | 76.1° | 180.0° |
| C05 | C06 | H19 | H20 | 118.7° | 120.1° |
| C06 | O07 | C08 | C09 | 179.6° | 180.0° |
| C06 | O07 | C08 | C13 | 0.5° | 0.4° |
| O07 | C06 | H19 | H20 | 118.8° | 120.0° |
| O07 | C08 | C09 | C13 | 179.9° | 179.6° |
| O07 | C08 | C09 | C10 | 177.7° | 180.0° |
| O07 | C08 | C13 | C12 | 178.2° | 179.7° |
| O07 | C08 | C09 | CL17 | 4.0° | 0.1° |
| C08 | O07 | C06 | H19 | 163.5° | 60.0° |
| C08 | O07 | C06 | H20 | 44.3° | 60.0° |
| O07 | C08 | C13 | H24 | 1.8° | 0.4° |
| C08 | C09 | C10 | CL17 | 178.2° | 180.0° |
| C08 | C09 | C10 | C11 | 1.7° | 0.0° |
| C09 | C08 | C13 | C12 | 1.7° | 0.7° |
| C08 | C09 | C10 | H21 | 178.2° | 179.7° |
| C09 | C08 | C13 | H24 | 178.3° | 180.0° |
| C09 | C10 | C11 | H21 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.9° | 0.3° |
| C10 | C09 | C08 | C13 | 2.2° | 0.5° |
| C09 | C10 | C11 | H22 | 179.1° | 179.8° |
| C10 | C11 | C12 | H22 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C09 | CL17 | 176.5° | 180.0° |
| C10 | C11 | C12 | H23 | 179.6° | 180.0° |
| C11 | C12 | C13 | C08 | 0.8° | 0.5° |
| C11 | C12 | C13 | H23 | 180.0° | 180.0° |
| C12 | C11 | C10 | H21 | 179.1° | 180.0° |
| C11 | C12 | C13 | H24 | 179.2° | 179.8° |
| C08 | C13 | C12 | H24 | 180.0° | 179.3° |
| C13 | C08 | C09 | CL17 | 176.1° | 179.5° |
| C08 | C13 | C12 | H23 | 179.2° | 179.5° |
| C13 | C12 | C11 | H22 | 179.6° | 180.0° |
| C03 | C14 | O15 | O16 | 179.4° | 180.0° |
| C14 | C03 | C02 | H18 | 1.7° | 0.0° |
| C03 | C14 | O16 | H1 | 179.4° | 180.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| CL17 | C09 | C10 | H21 | 3.6° | 0.3° |
| H21 | C10 | C11 | H22 | 0.9° | 0.0° |
| H22 | C11 | C12 | H23 | 0.4° | 0.0° |
| H24 | C13 | C12 | H23 | 0.8° | 0.2° |
