2O0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.39Å | 1.38Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | CAE | sing | 1.37Å | 1.39Å | Aromatic |
| CAF | CAM | doub | 1.39Å | 1.33Å | Aromatic |
| CAE | CAL | doub | 1.40Å | 1.33Å | Aromatic |
| CAM | CAL | sing | 1.41Å | 1.33Å | Aromatic |
| CAM | NAN | sing | 1.38Å | 1.32Å | Aromatic |
| CAI | NAN | sing | 1.47Å | 1.47Å | |
| CAI | CAH | sing | 1.53Å | 1.52Å | |
| CAL | NAJ | sing | 1.36Å | 1.33Å | Aromatic |
| NAN | CAG | sing | 1.36Å | 1.33Å | Aromatic |
| CAH | CAK | sing | 1.51Å | 1.52Å | |
| NAJ | CAG | doub | 1.30Å | 1.33Å | Aromatic |
| CAK | OAB | doub | 1.21Å | 1.23Å | |
| CAK | NAA | sing | 1.35Å | 1.33Å | |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| NAA | H10 | sing | 0.97Å | 1.00Å | |
| NAA | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAF | 118.3° | 120.4° |
| CAD | CAC | CAE | 119.0° | 120.7° |
| CAD | CAC | H2 | 120.5° | 119.6° |
| CAC | CAD | H3 | 120.9° | 119.8° |
| CAD | CAF | CAM | 120.1° | 119.7° |
| CAF | CAD | H3 | 120.9° | 119.8° |
| CAD | CAF | H4 | 120.0° | 120.1° |
| CAC | CAE | CAL | 120.3° | 119.9° |
| CAC | CAE | H1 | 119.8° | 120.1° |
| CAE | CAC | H2 | 120.5° | 119.7° |
| CAF | CAM | CAL | 121.9° | 119.8° |
| CAF | CAM | NAN | 130.3° | 134.2° |
| CAM | CAF | H4 | 120.0° | 120.2° |
| CAE | CAL | CAM | 120.5° | 119.5° |
| CAE | CAL | NAJ | 131.5° | 133.6° |
| CAL | CAE | H1 | 119.9° | 120.1° |
| CAL | CAM | NAN | 107.9° | 106.0° |
| CAM | CAL | NAJ | 108.0° | 106.9° |
| CAM | NAN | CAI | 121.2° | 126.4° |
| CAM | NAN | CAG | 108.5° | 107.3° |
| NAN | CAI | CAH | 111.0° | 109.5° |
| CAI | NAN | CAG | 130.3° | 126.3° |
| NAN | CAI | H6 | 109.1° | 109.5° |
| NAN | CAI | H7 | 109.1° | 109.4° |
| CAI | CAH | CAK | 109.4° | 109.4° |
| CAH | CAI | H6 | 109.1° | 109.5° |
| CAH | CAI | H7 | 109.1° | 109.5° |
| CAI | CAH | H8 | 109.5° | 109.4° |
| CAI | CAH | H9 | 109.5° | 109.5° |
| CAL | NAJ | CAG | 107.7° | 109.6° |
| NAN | CAG | NAJ | 107.9° | 110.1° |
| NAN | CAG | H5 | 126.1° | 124.9° |
| CAH | CAK | OAB | 120.9° | 120.0° |
| CAH | CAK | NAA | 114.4° | 120.0° |
| CAK | CAH | H8 | 109.5° | 109.5° |
| CAK | CAH | H9 | 109.5° | 109.5° |
| NAJ | CAG | H5 | 126.0° | 124.9° |
| OAB | CAK | NAA | 124.7° | 120.0° |
| CAK | NAA | H10 | 120.0° | 120.0° |
| CAK | NAA | H11 | 120.0° | 120.1° |
| H6 | CAI | H7 | 109.5° | 109.5° |
| H8 | CAH | H9 | 109.5° | 109.5° |
| H10 | NAA | H11 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAF | H3 | 180.0° | 180.0° |
| CAD | CAC | CAE | H2 | 180.0° | 180.0° |
| CAC | CAD | CAF | CAM | 0.3° | 0.1° |
| CAD | CAC | CAE | CAL | 0.1° | 0.0° |
| CAD | CAC | CAE | H1 | 179.9° | 179.8° |
| CAC | CAD | CAF | H4 | 179.8° | 180.0° |
| CAF | CAD | CAC | CAE | 0.1° | 0.0° |
| CAD | CAF | CAM | H4 | 180.0° | 179.9° |
| CAD | CAF | CAM | CAL | 0.3° | 0.1° |
| CAD | CAF | CAM | NAN | 180.0° | 180.0° |
| CAF | CAD | CAC | H2 | 180.0° | 180.0° |
| CAC | CAE | CAL | H1 | 180.0° | 179.8° |
| CAC | CAE | CAL | CAM | 0.1° | 0.0° |
| CAC | CAE | CAL | NAJ | 179.6° | 179.8° |
| CAE | CAC | CAD | H3 | 179.9° | 180.0° |
| CAF | CAM | CAL | CAE | 0.1° | 0.0° |
| CAF | CAM | CAL | NAN | 179.8° | 179.9° |
| CAF | CAM | NAN | CAI | 0.5° | 0.1° |
| CAF | CAM | CAL | NAJ | 179.5° | 179.8° |
| CAF | CAM | NAN | CAG | 179.7° | 179.9° |
| CAM | CAF | CAD | H3 | 179.7° | 179.9° |
| CAE | CAL | CAM | NAJ | 179.6° | 179.8° |
| CAE | CAL | CAM | NAN | 179.9° | 180.0° |
| CAE | CAL | NAJ | CAG | 180.0° | 180.0° |
| CAL | CAE | CAC | H2 | 179.9° | 180.0° |
| CAL | CAM | NAN | CAI | 179.8° | 180.0° |
| CAL | CAM | NAN | CAG | 0.1° | 0.1° |
| CAM | CAL | NAJ | CAG | 0.4° | 0.2° |
| CAM | CAL | CAE | H1 | 179.9° | 179.8° |
| CAL | CAM | CAF | H4 | 179.7° | 180.0° |
| CAM | NAN | CAI | CAG | 179.8° | 179.9° |
| CAM | NAN | CAI | CAH | 151.1° | 85.0° |
| NAN | CAM | CAL | NAJ | 0.3° | 0.2° |
| CAM | NAN | CAG | NAJ | 0.2° | 0.1° |
| NAN | CAM | CAF | H4 | 0.0° | 0.1° |
| CAM | NAN | CAG | H5 | 179.9° | 179.9° |
| CAM | NAN | CAI | H6 | 30.9° | 155.0° |
| CAM | NAN | CAI | H7 | 88.7° | 35.0° |
| NAN | CAI | CAH | H6 | 120.2° | 120.0° |
| NAN | CAI | CAH | H7 | 120.2° | 120.0° |
| NAN | CAI | CAH | CAK | 85.4° | 180.0° |
| CAI | NAN | CAG | NAJ | 180.0° | 179.9° |
| CAI | NAN | CAG | H5 | 0.0° | 0.1° |
| NAN | CAI | H6 | H7 | 119.3° | 120.0° |
| NAN | CAI | CAH | H8 | 34.5° | 60.0° |
| NAN | CAI | CAH | H9 | 154.6° | 60.0° |
| CAH | CAI | NAN | CAG | 29.1° | 94.9° |
| CAI | CAH | CAK | H8 | 120.0° | 120.0° |
| CAI | CAH | CAK | H9 | 120.0° | 120.0° |
| CAI | CAH | CAK | OAB | 28.6° | 0.0° |
| CAI | CAH | CAK | NAA | 149.8° | 180.0° |
| CAH | CAI | H6 | H7 | 119.3° | 120.1° |
| CAI | CAH | H8 | H9 | 120.0° | 120.0° |
| CAL | NAJ | CAG | NAN | 0.3° | 0.2° |
| NAJ | CAL | CAE | H1 | 0.4° | 0.0° |
| CAL | NAJ | CAG | H5 | 179.7° | 180.0° |
| NAN | CAG | NAJ | H5 | 180.0° | 179.8° |
| CAG | NAN | CAI | H6 | 149.3° | 25.1° |
| CAG | NAN | CAI | H7 | 91.2° | 145.1° |
| CAH | CAK | OAB | NAA | 178.2° | 180.0° |
| CAK | CAH | CAI | H6 | 154.3° | 60.1° |
| CAK | CAH | CAI | H7 | 34.8° | 60.0° |
| CAK | CAH | H8 | H9 | 120.0° | 120.0° |
| CAH | CAK | NAA | H10 | 178.3° | 0.1° |
| CAH | CAK | NAA | H11 | 1.7° | 180.0° |
| OAB | CAK | CAH | H8 | 148.6° | 120.0° |
| OAB | CAK | CAH | H9 | 91.4° | 120.0° |
| OAB | CAK | NAA | H10 | 0.0° | 180.0° |
| OAB | CAK | NAA | H11 | 180.0° | 0.0° |
| NAA | CAK | CAH | H8 | 29.8° | 60.1° |
| NAA | CAK | CAH | H9 | 90.2° | 60.0° |
| CAK | NAA | H10 | H11 | 180.0° | 179.9° |
| H1 | CAE | CAC | H2 | 0.1° | 0.2° |
| H2 | CAC | CAD | H3 | 0.1° | 0.0° |
| H3 | CAD | CAF | H4 | 0.3° | 0.0° |
| H6 | CAI | CAH | H8 | 85.7° | 180.0° |
| H6 | CAI | CAH | H9 | 34.3° | 59.9° |
| H7 | CAI | CAH | H8 | 154.8° | 60.0° |
| H7 | CAI | CAH | H9 | 85.2° | 180.0° |
