56D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAM | CAI | doub | 1.21Å | 1.25Å | |
| CAI | OAL | sing | 1.35Å | 1.25Å | |
| CAI | CAH | sing | 1.49Å | 1.54Å | |
| CAG | CAJ | sing | 1.53Å | 1.52Å | |
| CAG | CAH | sing | 1.51Å | 1.54Å | |
| CAG | CAD | sing | 1.51Å | 1.40Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | OAK | doub | 1.21Å | 1.23Å | |
| CAB | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| OAL | H1 | sing | 0.97Å | 0.95Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H7 | sing | 1.08Å | 1.08Å | |
| CAA | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAE | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | CAI | OAL | 119.6° | 120.0° |
| OAM | CAI | CAH | 120.7° | 120.0° |
| OAL | CAI | CAH | 119.8° | 120.0° |
| CAI | OAL | H1 | 109.5° | 117.0° |
| CAI | CAH | CAG | 115.0° | 120.0° |
| CAI | CAH | OAK | 120.9° | 120.0° |
| CAJ | CAG | CAH | 106.7° | 109.4° |
| CAJ | CAG | CAD | 106.9° | 109.5° |
| CAJ | CAG | H2 | 107.7° | 109.5° |
| CAG | CAJ | H3 | 109.5° | 109.5° |
| CAG | CAJ | H4 | 109.4° | 109.5° |
| CAG | CAJ | H5 | 109.5° | 109.4° |
| CAH | CAG | CAD | 118.3° | 109.5° |
| CAG | CAH | OAK | 124.0° | 120.0° |
| CAH | CAG | H2 | 107.5° | 109.5° |
| CAG | CAD | CAC | 117.6° | 120.0° |
| CAG | CAD | CAE | 123.6° | 120.0° |
| CAD | CAG | H2 | 109.3° | 109.4° |
| CAB | CAC | CAD | 120.6° | 120.0° |
| CAC | CAB | CAA | 120.6° | 120.0° |
| CAB | CAC | H6 | 119.7° | 120.0° |
| CAC | CAB | H7 | 119.7° | 120.0° |
| CAC | CAD | CAE | 118.7° | 120.0° |
| CAD | CAC | H6 | 119.7° | 120.0° |
| CAB | CAA | CAF | 118.9° | 120.0° |
| CAA | CAB | H7 | 119.7° | 120.0° |
| CAB | CAA | H8 | 120.5° | 120.0° |
| CAD | CAE | CAF | 120.5° | 120.0° |
| CAD | CAE | H10 | 119.8° | 120.0° |
| CAA | CAF | CAE | 120.7° | 120.0° |
| CAF | CAA | H8 | 120.6° | 120.0° |
| CAA | CAF | H9 | 119.6° | 120.0° |
| CAE | CAF | H9 | 119.6° | 120.0° |
| CAF | CAE | H10 | 119.8° | 120.0° |
| H3 | CAJ | H4 | 109.5° | 109.5° |
| H3 | CAJ | H5 | 109.5° | 109.4° |
| H4 | CAJ | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | CAI | OAL | CAH | 179.7° | 179.9° |
| OAM | CAI | CAH | CAG | 5.0° | 0.1° |
| OAM | CAI | CAH | OAK | 178.4° | 179.9° |
| OAM | CAI | OAL | H1 | 0.0° | 0.1° |
| OAL | CAI | CAH | CAG | 175.4° | 180.0° |
| OAL | CAI | CAH | OAK | 1.2° | 0.0° |
| CAI | CAH | CAG | CAJ | 67.4° | 85.0° |
| CAI | CAH | CAG | OAK | 176.5° | 180.0° |
| CAI | CAH | CAG | CAD | 172.1° | 155.0° |
| CAH | CAI | OAL | H1 | 179.7° | 180.0° |
| CAI | CAH | CAG | H2 | 47.9° | 35.0° |
| CAJ | CAG | CAH | CAD | 120.5° | 120.0° |
| CAJ | CAG | CAH | H2 | 115.3° | 120.1° |
| CAJ | CAG | CAD | H2 | 116.3° | 120.0° |
| CAJ | CAG | CAD | CAC | 93.0° | 59.7° |
| CAJ | CAG | CAH | OAK | 109.0° | 94.9° |
| CAJ | CAG | CAD | CAE | 83.7° | 120.1° |
| CAG | CAJ | H3 | H4 | 120.0° | 120.1° |
| CAG | CAJ | H3 | H5 | 120.0° | 119.9° |
| CAG | CAJ | H4 | H5 | 120.0° | 119.9° |
| CAH | CAG | CAD | H2 | 123.3° | 120.0° |
| CAH | CAG | CAD | CAC | 146.6° | 60.3° |
| CAH | CAG | CAD | CAE | 36.7° | 120.0° |
| CAH | CAG | CAJ | H3 | 180.0° | 60.0° |
| CAH | CAG | CAJ | H4 | 60.0° | 60.0° |
| CAH | CAG | CAJ | H5 | 60.0° | 180.0° |
| CAG | CAD | CAC | CAB | 179.2° | 180.0° |
| CAG | CAD | CAC | CAE | 176.9° | 179.7° |
| CAD | CAG | CAH | OAK | 11.4° | 25.0° |
| CAG | CAD | CAE | CAF | 179.2° | 179.8° |
| CAD | CAG | CAJ | H3 | 52.5° | 60.0° |
| CAD | CAG | CAJ | H4 | 67.5° | 180.0° |
| CAD | CAG | CAJ | H5 | 172.5° | 60.0° |
| CAG | CAD | CAC | H6 | 0.8° | 0.0° |
| CAG | CAD | CAE | H10 | 0.8° | 0.0° |
| CAB | CAC | CAD | H6 | 180.0° | 180.0° |
| CAC | CAB | CAA | H7 | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 2.3° | 0.2° |
| CAC | CAB | CAA | CAF | 0.5° | 0.1° |
| CAC | CAB | CAA | H8 | 179.5° | 179.9° |
| CAD | CAC | CAB | CAA | 0.8° | 0.0° |
| CAC | CAD | CAE | CAF | 2.5° | 0.4° |
| CAC | CAD | CAG | H2 | 23.3° | 179.7° |
| CAD | CAC | CAB | H7 | 179.2° | 179.9° |
| CAC | CAD | CAE | H10 | 177.5° | 179.7° |
| OAK | CAH | CAG | H2 | 135.6° | 145.0° |
| CAB | CAA | CAF | H8 | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.3° | 0.1° |
| CAA | CAB | CAC | H6 | 179.2° | 180.0° |
| CAB | CAA | CAF | H9 | 179.7° | 180.0° |
| CAD | CAE | CAF | CAA | 1.2° | 0.4° |
| CAD | CAE | CAF | H10 | 180.0° | 179.9° |
| CAE | CAD | CAG | H2 | 160.0° | 0.0° |
| CAE | CAD | CAC | H6 | 177.7° | 179.8° |
| CAD | CAE | CAF | H9 | 178.7° | 179.8° |
| CAA | CAF | CAE | H9 | 180.0° | 179.9° |
| CAF | CAA | CAB | H7 | 179.5° | 180.0° |
| CAA | CAF | CAE | H10 | 178.8° | 179.8° |
| CAE | CAF | CAA | H8 | 179.7° | 179.9° |
| H2 | CAG | CAJ | H3 | 64.8° | 179.9° |
| H2 | CAG | CAJ | H4 | 175.2° | 60.0° |
| H2 | CAG | CAJ | H5 | 55.2° | 60.0° |
| H3 | CAJ | H4 | H5 | 120.0° | 120.0° |
| H6 | CAC | CAB | H7 | 0.8° | 0.1° |
| H7 | CAB | CAA | H8 | 0.5° | 0.1° |
| H8 | CAA | CAF | H9 | 0.3° | 0.0° |
| H9 | CAF | CAE | H10 | 1.3° | 0.1° |
