O1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O4 | sing | 1.43Å | 1.38Å | |
| O4 | C9 | sing | 1.36Å | 1.36Å | |
| S1 | C12 | doub | 1.71Å | 1.44Å | |
| C9 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| S2 | C12 | sing | 1.77Å | 1.79Å | |
| S2 | C10 | sing | 1.77Å | 1.81Å | |
| C12 | N1 | sing | 1.34Å | 1.41Å | |
| C3 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.35Å | |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C4 | doub | 1.36Å | 1.36Å | |
| C10 | C11 | sing | 1.47Å | 1.48Å | |
| N1 | C11 | sing | 1.32Å | 1.34Å | |
| C6 | C4 | sing | 1.47Å | 1.51Å | |
| C6 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C8 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C1 | sing | 1.43Å | 1.38Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H45 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H332 | sing | 1.09Å | 1.10Å | |
| C1 | H333 | sing | 1.09Å | 1.10Å | |
| C1 | H331 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H231 | sing | 1.09Å | 1.10Å | |
| C2 | H232 | sing | 1.09Å | 1.10Å | |
| C2 | H233 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O4 | C9 | 126.2° | 117.0° |
| O4 | C2 | H231 | 109.5° | 109.5° |
| O4 | C2 | H232 | 109.4° | 109.5° |
| O4 | C2 | H233 | 109.5° | 109.5° |
| O4 | C9 | C3 | 122.6° | 119.9° |
| O4 | C9 | C7 | 118.2° | 119.9° |
| S1 | C12 | S2 | 122.4° | 126.6° |
| S1 | C12 | N1 | 122.4° | 126.6° |
| C3 | C9 | C7 | 119.3° | 120.2° |
| C9 | C3 | C6 | 121.6° | 119.9° |
| C9 | C3 | H32 | 119.2° | 120.1° |
| C9 | C7 | O1 | 120.1° | 119.9° |
| C9 | C7 | C5 | 120.3° | 120.3° |
| C12 | S2 | C10 | 87.7° | 94.5° |
| S2 | C12 | N1 | 115.2° | 106.9° |
| S2 | C10 | C4 | 128.2° | 128.0° |
| S2 | C10 | C11 | 110.2° | 104.1° |
| C12 | N1 | C11 | 112.3° | 119.5° |
| C12 | N1 | H8 | 123.9° | 120.3° |
| C3 | C6 | C4 | 124.0° | 120.2° |
| C3 | C6 | C8 | 118.1° | 119.7° |
| C6 | C3 | H32 | 119.2° | 120.0° |
| O1 | C7 | C5 | 119.5° | 119.8° |
| C7 | O1 | H1 | 109.5° | 114.0° |
| C7 | C5 | C8 | 120.9° | 120.1° |
| C7 | C5 | H21 | 119.6° | 119.9° |
| C4 | C10 | C11 | 121.6° | 128.0° |
| C10 | C4 | C6 | 131.0° | 120.0° |
| C10 | C4 | H45 | 114.5° | 120.0° |
| C10 | C11 | N1 | 114.7° | 115.0° |
| C10 | C11 | O2 | 123.8° | 122.5° |
| N1 | C11 | O2 | 121.5° | 122.5° |
| C11 | N1 | H8 | 123.8° | 120.2° |
| C4 | C6 | C8 | 117.9° | 120.1° |
| C6 | C4 | H45 | 114.5° | 120.0° |
| C6 | C8 | C5 | 119.8° | 119.8° |
| C6 | C8 | O3 | 119.3° | 120.1° |
| C5 | C8 | O3 | 120.9° | 120.1° |
| C8 | C5 | H21 | 119.5° | 119.9° |
| C8 | O3 | C1 | 126.6° | 117.0° |
| O3 | C1 | H332 | 109.5° | 109.5° |
| O3 | C1 | H333 | 109.4° | 109.5° |
| O3 | C1 | H331 | 109.5° | 109.5° |
| H332 | C1 | H333 | 109.5° | 109.4° |
| H332 | C1 | H331 | 109.5° | 109.4° |
| H333 | C1 | H331 | 109.5° | 109.5° |
| H231 | C2 | H232 | 109.5° | 109.5° |
| H231 | C2 | H233 | 109.4° | 109.5° |
| H232 | C2 | H233 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | O4 | C9 | C3 | 0.0° | 0.0° |
| C2 | O4 | C9 | C7 | 179.9° | 179.7° |
| O4 | C2 | H231 | H232 | 120.0° | 120.1° |
| O4 | C2 | H231 | H233 | 120.0° | 120.0° |
| O4 | C2 | H232 | H233 | 120.0° | 120.0° |
| O4 | C9 | C3 | C7 | 179.9° | 179.7° |
| O4 | C9 | C3 | C6 | 180.0° | 180.0° |
| O4 | C9 | C7 | O1 | 0.0° | 0.4° |
| O4 | C9 | C7 | C5 | 179.9° | 179.7° |
| C9 | O4 | C2 | H231 | 180.0° | 60.0° |
| C9 | O4 | C2 | H232 | 60.0° | 60.0° |
| C9 | O4 | C2 | H233 | 60.0° | 180.0° |
| O4 | C9 | C3 | H32 | 0.0° | 0.2° |
| S1 | C12 | S2 | N1 | 180.0° | 180.0° |
| S1 | C12 | S2 | C10 | 179.9° | 179.8° |
| S1 | C12 | N1 | C11 | 180.0° | 180.0° |
| S1 | C12 | N1 | H8 | 0.0° | 0.2° |
| C9 | C3 | C6 | H32 | 180.0° | 179.8° |
| C3 | C9 | C7 | O1 | 180.0° | 179.9° |
| C3 | C9 | C7 | C5 | 0.0° | 0.0° |
| C9 | C3 | C6 | C4 | 180.0° | 180.0° |
| C9 | C3 | C6 | C8 | 0.1° | 0.5° |
| C7 | C9 | C3 | C6 | 0.1° | 0.3° |
| C9 | C7 | O1 | C5 | 180.0° | 179.9° |
| C9 | C7 | C5 | C8 | 0.0° | 0.0° |
| C9 | C7 | C5 | H21 | 180.0° | 179.7° |
| C9 | C7 | O1 | H1 | 180.0° | 90.0° |
| C7 | C9 | C3 | H32 | 180.0° | 179.9° |
| C12 | S2 | C10 | C4 | 179.7° | 180.0° |
| C12 | S2 | C10 | C11 | 0.1° | 0.3° |
| S2 | C12 | N1 | C11 | 0.0° | 0.0° |
| S2 | C12 | N1 | H8 | 180.0° | 179.8° |
| C10 | S2 | C12 | N1 | 0.1° | 0.2° |
| S2 | C10 | C4 | C11 | 179.8° | 179.6° |
| S2 | C10 | C11 | N1 | 0.1° | 0.3° |
| S2 | C10 | C4 | C6 | 0.2° | 7.8° |
| S2 | C10 | C11 | O2 | 180.0° | 179.6° |
| S2 | C10 | C4 | H45 | 179.8° | 172.2° |
| C12 | N1 | C11 | C10 | 0.0° | 0.2° |
| C12 | N1 | C11 | H8 | 180.0° | 179.8° |
| C12 | N1 | C11 | O2 | 180.0° | 179.7° |
| C3 | C6 | C4 | C10 | 1.7° | 19.0° |
| C3 | C6 | C4 | C8 | 179.8° | 179.4° |
| C3 | C6 | C8 | C5 | 0.2° | 0.5° |
| C3 | C6 | C8 | O3 | 180.0° | 179.4° |
| C3 | C6 | C4 | H45 | 178.3° | 161.0° |
| O1 | C7 | C5 | C8 | 180.0° | 179.9° |
| O1 | C7 | C5 | H21 | 0.0° | 0.3° |
| C7 | C5 | C8 | C6 | 0.1° | 0.3° |
| C7 | C5 | C8 | H21 | 180.0° | 179.7° |
| C7 | C5 | C8 | O3 | 180.0° | 179.6° |
| C5 | C7 | O1 | H1 | 0.1° | 90.1° |
| C4 | C10 | C11 | N1 | 179.7° | 180.0° |
| C10 | C4 | C6 | H45 | 180.0° | 180.0° |
| C10 | C4 | C6 | C8 | 178.4° | 160.5° |
| C4 | C10 | C11 | O2 | 0.2° | 0.1° |
| C10 | C11 | N1 | O2 | 179.9° | 179.9° |
| C11 | C10 | C4 | C6 | 180.0° | 171.8° |
| C10 | C11 | N1 | H8 | 180.0° | 180.0° |
| C11 | C10 | C4 | H45 | 0.0° | 8.2° |
| C4 | C6 | C8 | C5 | 180.0° | 180.0° |
| C4 | C6 | C8 | O3 | 0.1° | 0.1° |
| C4 | C6 | C3 | H32 | 0.0° | 0.3° |
| C6 | C8 | C5 | O3 | 179.9° | 179.9° |
| C6 | C8 | O3 | C1 | 179.9° | 180.0° |
| C8 | C6 | C4 | H45 | 1.6° | 19.6° |
| C6 | C8 | C5 | H21 | 179.9° | 180.0° |
| C8 | C6 | C3 | H32 | 179.9° | 179.7° |
| C5 | C8 | O3 | C1 | 0.0° | 0.1° |
| O2 | C11 | N1 | H8 | 0.1° | 0.1° |
| O3 | C8 | C5 | H21 | 0.0° | 0.1° |
| C8 | O3 | C1 | H332 | 180.0° | 180.0° |
| C8 | O3 | C1 | H333 | 60.0° | 60.1° |
| C8 | O3 | C1 | H331 | 60.0° | 60.0° |
| O3 | C1 | H332 | H333 | 120.0° | 120.0° |
| O3 | C1 | H332 | H331 | 120.0° | 120.0° |
| O3 | C1 | H333 | H331 | 120.0° | 120.1° |
| H332 | C1 | H333 | H331 | 120.0° | 120.0° |
| H231 | C2 | H232 | H233 | 120.0° | 120.0° |
