2UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAE | doub | 1.36Å | 1.40Å | Aromatic |
| CAH | CAL | sing | 1.41Å | 1.40Å | Aromatic |
| CAE | CAK | sing | 1.41Å | 1.41Å | Aromatic |
| CAF | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAF | CAC | sing | 1.36Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.42Å | 1.41Å | Aromatic |
| CAC | CAD | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAJ | sing | 1.48Å | 1.40Å | |
| CAK | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | NAB | doub | 1.30Å | 1.33Å | |
| CAJ | NAA | sing | 1.38Å | 1.33Å | |
| CAM | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAM | CAG | doub | 1.41Å | 1.40Å | Aromatic |
| CAD | CAG | sing | 1.36Å | 1.40Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| NAB | H8 | sing | 0.97Å | 1.00Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å | |
| NAA | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAH | CAL | 119.7° | 120.0° |
| CAH | CAE | CAK | 120.7° | 120.8° |
| CAE | CAH | H6 | 120.1° | 120.0° |
| CAH | CAE | H7 | 119.6° | 119.6° |
| CAH | CAL | CAF | 120.1° | 121.1° |
| CAH | CAL | CAM | 120.0° | 119.6° |
| CAL | CAH | H6 | 120.2° | 120.0° |
| CAE | CAK | CAJ | 120.8° | 119.7° |
| CAE | CAK | CAI | 119.2° | 120.6° |
| CAK | CAE | H7 | 119.6° | 119.5° |
| CAL | CAF | CAC | 119.7° | 119.7° |
| CAF | CAL | CAM | 119.9° | 119.3° |
| CAL | CAF | H5 | 120.1° | 120.1° |
| CAF | CAC | CAD | 120.4° | 121.0° |
| CAF | CAC | H4 | 119.8° | 119.5° |
| CAC | CAF | H5 | 120.1° | 120.1° |
| CAL | CAM | CAI | 119.9° | 119.5° |
| CAL | CAM | CAG | 120.2° | 119.4° |
| CAC | CAD | CAG | 120.1° | 120.9° |
| CAC | CAD | H3 | 120.0° | 119.5° |
| CAD | CAC | H4 | 119.8° | 119.5° |
| CAJ | CAK | CAI | 120.0° | 119.7° |
| CAK | CAJ | NAB | 120.7° | 120.0° |
| CAK | CAJ | NAA | 121.2° | 120.0° |
| CAK | CAI | CAM | 120.5° | 119.4° |
| CAK | CAI | H1 | 119.8° | 120.3° |
| NAB | CAJ | NAA | 118.0° | 120.0° |
| CAJ | NAB | H8 | 112.0° | 120.0° |
| CAJ | NAA | H9 | 120.0° | 120.0° |
| CAJ | NAA | H10 | 120.0° | 120.0° |
| CAI | CAM | CAG | 119.9° | 121.1° |
| CAM | CAI | H1 | 119.8° | 120.3° |
| CAM | CAG | CAD | 119.7° | 119.7° |
| CAM | CAG | H2 | 120.1° | 120.2° |
| CAD | CAG | H2 | 120.1° | 120.1° |
| CAG | CAD | H3 | 120.0° | 119.6° |
| H9 | NAA | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAH | CAL | H6 | 180.0° | 179.7° |
| CAH | CAE | CAK | H7 | 180.0° | 179.7° |
| CAE | CAH | CAL | CAF | 179.3° | 180.0° |
| CAE | CAH | CAL | CAM | 0.4° | 0.1° |
| CAH | CAE | CAK | CAJ | 179.2° | 180.0° |
| CAH | CAE | CAK | CAI | 0.1° | 0.6° |
| CAL | CAH | CAE | CAK | 0.4° | 0.3° |
| CAH | CAL | CAF | CAM | 179.7° | 180.0° |
| CAH | CAL | CAF | CAC | 179.8° | 179.9° |
| CAH | CAL | CAM | CAI | 0.0° | 0.0° |
| CAH | CAL | CAM | CAG | 179.8° | 180.0° |
| CAH | CAL | CAF | H5 | 0.2° | 0.1° |
| CAL | CAH | CAE | H7 | 179.6° | 180.0° |
| CAE | CAK | CAJ | CAI | 179.1° | 179.4° |
| CAE | CAK | CAJ | NAB | 32.3° | 180.0° |
| CAE | CAK | CAJ | NAA | 149.2° | 0.1° |
| CAE | CAK | CAI | CAM | 0.5° | 0.6° |
| CAE | CAK | CAI | H1 | 179.5° | 179.7° |
| CAK | CAE | CAH | H6 | 179.6° | 180.0° |
| CAL | CAF | CAC | H5 | 180.0° | 180.0° |
| CAL | CAF | CAC | CAD | 0.6° | 0.0° |
| CAF | CAL | CAM | CAI | 179.7° | 180.0° |
| CAF | CAL | CAM | CAG | 0.1° | 0.0° |
| CAL | CAF | CAC | H4 | 179.4° | 179.9° |
| CAF | CAL | CAH | H6 | 0.7° | 0.3° |
| CAC | CAF | CAL | CAM | 0.5° | 0.0° |
| CAF | CAC | CAD | H4 | 180.0° | 179.9° |
| CAF | CAC | CAD | CAG | 0.2° | 0.0° |
| CAF | CAC | CAD | H3 | 179.7° | 180.0° |
| CAL | CAM | CAI | CAK | 0.5° | 0.3° |
| CAL | CAM | CAI | CAG | 179.8° | 180.0° |
| CAL | CAM | CAG | CAD | 0.3° | 0.0° |
| CAL | CAM | CAI | H1 | 179.6° | 180.0° |
| CAL | CAM | CAG | H2 | 179.7° | 180.0° |
| CAM | CAL | CAF | H5 | 179.5° | 180.0° |
| CAM | CAL | CAH | H6 | 179.6° | 179.7° |
| CAC | CAD | CAG | CAM | 0.2° | 0.0° |
| CAC | CAD | CAG | H3 | 180.0° | 180.0° |
| CAC | CAD | CAG | H2 | 179.8° | 180.0° |
| CAD | CAC | CAF | H5 | 179.4° | 180.0° |
| CAK | CAJ | NAB | NAA | 178.5° | 180.0° |
| CAJ | CAK | CAI | CAM | 179.6° | 180.0° |
| CAJ | CAK | CAI | H1 | 0.4° | 0.4° |
| CAJ | CAK | CAE | H7 | 0.8° | 0.3° |
| CAK | CAJ | NAB | H8 | 178.6° | 179.9° |
| CAK | CAJ | NAA | H9 | 178.5° | 0.0° |
| CAK | CAJ | NAA | H10 | 1.5° | 180.0° |
| CAI | CAK | CAJ | NAB | 146.8° | 0.6° |
| CAI | CAK | CAJ | NAA | 31.7° | 179.5° |
| CAK | CAI | CAM | H1 | 180.0° | 179.6° |
| CAK | CAI | CAM | CAG | 179.3° | 179.7° |
| CAI | CAK | CAE | H7 | 179.9° | 179.7° |
| NAB | CAJ | NAA | H9 | 0.0° | 180.0° |
| NAB | CAJ | NAA | H10 | 180.0° | 0.0° |
| NAA | CAJ | NAB | H8 | 0.0° | 0.0° |
| CAJ | NAA | H9 | H10 | 180.0° | 180.0° |
| CAI | CAM | CAG | CAD | 180.0° | 180.0° |
| CAI | CAM | CAG | H2 | 0.0° | 0.0° |
| CAM | CAG | CAD | H2 | 180.0° | 180.0° |
| CAG | CAM | CAI | H1 | 0.7° | 0.0° |
| CAM | CAG | CAD | H3 | 179.8° | 180.0° |
| CAG | CAD | CAC | H4 | 179.8° | 179.9° |
| H2 | CAG | CAD | H3 | 0.2° | 0.0° |
| H3 | CAD | CAC | H4 | 0.3° | 0.1° |
| H4 | CAC | CAF | H5 | 0.6° | 0.1° |
| H6 | CAH | CAE | H7 | 0.4° | 0.3° |
