OFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAQ | doub | 1.36Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.40Å | 1.41Å | Aromatic |
| CAQ | NAR | sing | 1.36Å | 1.42Å | Aromatic |
| CAO | NAN | doub | 1.31Å | 1.41Å | Aromatic |
| OAA | CAB | doub | 1.22Å | 1.25Å | |
| NAR | CAM | sing | 1.37Å | 1.38Å | Aromatic |
| NAR | CAD | sing | 1.38Å | 1.37Å | Aromatic |
| NAN | CAM | sing | 1.34Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.40Å | 1.41Å | |
| CAB | CAC | sing | 1.51Å | 1.53Å | |
| CAM | CAF | doub | 1.41Å | 1.36Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.48Å | 1.42Å | |
| CAG | CAL | doub | 1.39Å | 1.41Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | H1 | sing | 1.09Å | 1.10Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAQ | H5 | sing | 1.08Å | 1.08Å | |
| CAP | H6 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAP | CAO | 117.4° | 119.3° |
| CAP | CAQ | NAR | 120.0° | 119.2° |
| CAP | CAQ | H5 | 120.0° | 120.4° |
| CAQ | CAP | H6 | 121.3° | 120.3° |
| CAP | CAO | NAN | 122.0° | 120.2° |
| CAO | CAP | H6 | 121.3° | 120.4° |
| CAP | CAO | H7 | 119.0° | 119.9° |
| CAQ | NAR | CAM | 122.0° | 119.8° |
| CAQ | NAR | CAD | 129.3° | 131.6° |
| NAR | CAQ | H5 | 120.0° | 120.4° |
| CAO | NAN | CAM | 119.9° | 121.0° |
| NAN | CAO | H7 | 119.0° | 119.9° |
| OAA | CAB | CAD | 124.6° | 120.0° |
| OAA | CAB | CAC | 117.0° | 120.0° |
| CAM | NAR | CAD | 108.7° | 108.6° |
| NAR | CAM | NAN | 118.7° | 120.6° |
| NAR | CAM | CAF | 108.6° | 108.0° |
| NAR | CAD | CAB | 125.1° | 125.8° |
| NAR | CAD | CAE | 106.6° | 108.4° |
| NAN | CAM | CAF | 132.7° | 131.5° |
| CAD | CAB | CAC | 118.4° | 120.0° |
| CAB | CAD | CAE | 128.3° | 125.8° |
| CAB | CAC | H1 | 109.5° | 109.5° |
| CAB | CAC | H2 | 109.5° | 109.5° |
| CAB | CAC | H3 | 109.5° | 109.5° |
| CAM | CAF | CAE | 106.7° | 107.4° |
| CAM | CAF | CAG | 124.2° | 126.3° |
| CAD | CAE | CAF | 109.3° | 107.6° |
| CAD | CAE | H4 | 125.3° | 126.2° |
| CAE | CAF | CAG | 129.1° | 126.3° |
| CAF | CAE | H4 | 125.4° | 126.2° |
| CAF | CAG | CAL | 121.7° | 120.1° |
| CAF | CAG | CAH | 122.3° | 120.1° |
| CAL | CAG | CAH | 115.9° | 119.7° |
| CAG | CAL | CAK | 123.4° | 119.9° |
| CAG | CAL | H12 | 118.3° | 120.0° |
| CAG | CAH | CAI | 122.7° | 119.9° |
| CAG | CAH | H8 | 118.6° | 120.1° |
| CAL | CAK | CAJ | 118.4° | 120.1° |
| CAL | CAK | H11 | 120.8° | 119.9° |
| CAK | CAL | H12 | 118.3° | 120.1° |
| CAH | CAI | CAJ | 120.1° | 120.1° |
| CAI | CAH | H8 | 118.7° | 120.0° |
| CAH | CAI | H9 | 119.9° | 119.9° |
| CAK | CAJ | CAI | 119.5° | 120.3° |
| CAK | CAJ | H10 | 120.2° | 119.9° |
| CAJ | CAK | H11 | 120.8° | 120.0° |
| CAJ | CAI | H9 | 120.0° | 119.9° |
| CAI | CAJ | H10 | 120.3° | 119.9° |
| H1 | CAC | H2 | 109.5° | 109.5° |
| H1 | CAC | H3 | 109.4° | 109.5° |
| H2 | CAC | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAP | CAO | H6 | 180.0° | 179.9° |
| CAP | CAQ | NAR | H5 | 180.0° | 180.0° |
| CAQ | CAP | CAO | NAN | 2.8° | 0.1° |
| CAP | CAQ | NAR | CAM | 0.4° | 0.0° |
| CAP | CAQ | NAR | CAD | 178.1° | 179.7° |
| CAQ | CAP | CAO | H7 | 177.2° | 180.0° |
| CAO | CAP | CAQ | NAR | 1.6° | 0.0° |
| CAP | CAO | NAN | H7 | 180.0° | 179.9° |
| CAP | CAO | NAN | CAM | 2.8° | 0.0° |
| CAO | CAP | CAQ | H5 | 178.4° | 180.0° |
| CAQ | NAR | CAM | CAD | 178.8° | 179.8° |
| CAQ | NAR | CAM | NAN | 0.3° | 0.0° |
| CAQ | NAR | CAD | CAB | 0.2° | 0.3° |
| CAQ | NAR | CAM | CAF | 179.8° | 179.9° |
| CAQ | NAR | CAD | CAE | 179.0° | 180.0° |
| NAR | CAQ | CAP | H6 | 178.4° | 179.9° |
| CAO | NAN | CAM | NAR | 1.4° | 0.0° |
| CAO | NAN | CAM | CAF | 179.1° | 179.9° |
| NAN | CAO | CAP | H6 | 177.2° | 180.0° |
| OAA | CAB | CAD | NAR | 3.7° | 0.3° |
| OAA | CAB | CAD | CAC | 178.9° | 180.0° |
| OAA | CAB | CAD | CAE | 177.2° | 180.0° |
| OAA | CAB | CAC | H1 | 0.0° | 120.0° |
| OAA | CAB | CAC | H2 | 120.0° | 0.0° |
| OAA | CAB | CAC | H3 | 120.0° | 120.0° |
| NAR | CAM | NAN | CAF | 179.4° | 179.9° |
| CAM | NAR | CAD | CAB | 178.5° | 180.0° |
| CAM | NAR | CAD | CAE | 2.4° | 0.2° |
| NAR | CAM | CAF | CAE | 0.6° | 0.0° |
| NAR | CAM | CAF | CAG | 179.9° | 180.0° |
| CAM | NAR | CAQ | H5 | 179.6° | 180.0° |
| CAD | NAR | CAM | NAN | 178.5° | 179.8° |
| NAR | CAD | CAB | CAE | 179.0° | 179.7° |
| NAR | CAD | CAB | CAC | 175.2° | 179.7° |
| CAD | NAR | CAM | CAF | 1.1° | 0.1° |
| NAR | CAD | CAE | CAF | 2.8° | 0.2° |
| NAR | CAD | CAE | H4 | 177.2° | 179.8° |
| CAD | NAR | CAQ | H5 | 1.9° | 0.3° |
| NAN | CAM | CAF | CAE | 179.9° | 179.9° |
| NAN | CAM | CAF | CAG | 0.4° | 0.1° |
| CAM | NAN | CAO | H7 | 177.2° | 180.0° |
| CAB | CAD | CAE | CAF | 178.1° | 180.0° |
| CAD | CAB | CAC | H1 | 179.0° | 60.0° |
| CAD | CAB | CAC | H2 | 59.0° | 180.0° |
| CAD | CAB | CAC | H3 | 61.0° | 60.0° |
| CAB | CAD | CAE | H4 | 2.0° | 0.0° |
| CAC | CAB | CAD | CAE | 3.9° | 0.0° |
| CAB | CAC | H1 | H2 | 120.0° | 120.0° |
| CAB | CAC | H1 | H3 | 120.0° | 120.0° |
| CAB | CAC | H2 | H3 | 120.0° | 120.0° |
| CAM | CAF | CAE | CAD | 2.1° | 0.1° |
| CAM | CAF | CAE | CAG | 179.4° | 180.0° |
| CAM | CAF | CAG | CAL | 43.8° | 130.0° |
| CAM | CAF | CAG | CAH | 134.4° | 49.7° |
| CAM | CAF | CAE | H4 | 177.9° | 179.8° |
| CAD | CAE | CAF | H4 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAG | 178.5° | 179.9° |
| CAE | CAF | CAG | CAL | 135.5° | 50.0° |
| CAE | CAF | CAG | CAH | 46.3° | 130.3° |
| CAF | CAG | CAL | CAH | 178.3° | 179.7° |
| CAF | CAG | CAL | CAK | 177.8° | 179.8° |
| CAF | CAG | CAH | CAI | 177.1° | 180.0° |
| CAG | CAF | CAE | H4 | 1.5° | 0.1° |
| CAF | CAG | CAH | H8 | 2.9° | 0.0° |
| CAF | CAG | CAL | H12 | 2.2° | 0.0° |
| CAG | CAL | CAK | H12 | 180.0° | 179.7° |
| CAL | CAG | CAH | CAI | 1.2° | 0.3° |
| CAG | CAL | CAK | CAJ | 0.2° | 0.5° |
| CAL | CAG | CAH | H8 | 178.8° | 179.7° |
| CAG | CAL | CAK | H11 | 179.8° | 179.7° |
| CAH | CAG | CAL | CAK | 0.5° | 0.5° |
| CAG | CAH | CAI | H8 | 180.0° | 180.0° |
| CAG | CAH | CAI | CAJ | 1.6° | 0.0° |
| CAG | CAH | CAI | H9 | 178.4° | 179.9° |
| CAH | CAG | CAL | H12 | 179.5° | 179.7° |
| CAL | CAK | CAJ | H11 | 180.0° | 179.8° |
| CAL | CAK | CAJ | CAI | 0.6° | 0.2° |
| CAL | CAK | CAJ | H10 | 179.4° | 179.7° |
| CAH | CAI | CAJ | CAK | 1.2° | 0.0° |
| CAH | CAI | CAJ | H9 | 180.0° | 180.0° |
| CAH | CAI | CAJ | H10 | 178.7° | 180.0° |
| CAK | CAJ | CAI | H10 | 180.0° | 180.0° |
| CAK | CAJ | CAI | H9 | 178.7° | 179.9° |
| CAJ | CAK | CAL | H12 | 179.8° | 179.8° |
| CAJ | CAI | CAH | H8 | 178.4° | 180.0° |
| CAI | CAJ | CAK | H11 | 179.4° | 179.9° |
| H1 | CAC | H2 | H3 | 119.9° | 120.0° |
| H5 | CAQ | CAP | H6 | 1.6° | 0.0° |
| H6 | CAP | CAO | H7 | 2.9° | 0.1° |
| H8 | CAH | CAI | H9 | 1.6° | 0.1° |
| H9 | CAI | CAJ | H10 | 1.3° | 0.0° |
| H10 | CAJ | CAK | H11 | 0.6° | 0.1° |
| H11 | CAK | CAL | H12 | 0.2° | 0.1° |
