1DW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | OAA | doub | 1.21Å | 1.23Å | |
| CAD | CAJ | sing | 1.47Å | 1.39Å | |
| CAJ | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| BR1 | CAI | sing | 1.89Å | 1.88Å | |
| CAI | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | OAB | sing | 1.36Å | 1.36Å | |
| CAH | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| OAB | H4 | sing | 0.97Å | 0.95Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAD | CAJ | 121.0° | 120.0° |
| OAA | CAD | H1 | 119.5° | 120.0° |
| CAD | CAJ | CAG | 120.0° | 120.2° |
| CAD | CAJ | CAI | 120.0° | 120.2° |
| CAJ | CAD | H1 | 119.5° | 120.0° |
| CAG | CAJ | CAI | 119.9° | 119.7° |
| CAJ | CAG | CAH | 120.0° | 119.8° |
| CAJ | CAG | H5 | 120.0° | 120.1° |
| CAJ | CAI | BR1 | 120.0° | 120.1° |
| CAJ | CAI | CAF | 120.0° | 119.9° |
| CAG | CAH | OAB | 120.0° | 120.0° |
| CAG | CAH | CAE | 120.0° | 120.1° |
| CAH | CAG | H5 | 120.0° | 120.1° |
| BR1 | CAI | CAF | 120.0° | 120.0° |
| CAI | CAF | CAE | 120.0° | 120.2° |
| CAI | CAF | H2 | 120.0° | 119.9° |
| OAB | CAH | CAE | 120.0° | 119.9° |
| CAH | OAB | H4 | 109.5° | 114.0° |
| CAH | CAE | CAF | 120.0° | 120.3° |
| CAH | CAE | H3 | 120.0° | 119.8° |
| CAE | CAF | H2 | 120.0° | 119.9° |
| CAF | CAE | H3 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAD | CAJ | H1 | 180.0° | 179.7° |
| OAA | CAD | CAJ | CAG | 176.8° | 180.0° |
| OAA | CAD | CAJ | CAI | 3.1° | 0.2° |
| CAD | CAJ | CAG | CAI | 179.9° | 179.8° |
| CAD | CAJ | CAG | CAH | 180.0° | 179.7° |
| CAD | CAJ | CAI | BR1 | 0.0° | 0.1° |
| CAD | CAJ | CAI | CAF | 180.0° | 180.0° |
| CAD | CAJ | CAG | H5 | 0.0° | 0.1° |
| CAJ | CAG | CAH | H5 | 180.0° | 179.8° |
| CAG | CAJ | CAI | BR1 | 180.0° | 179.7° |
| CAG | CAJ | CAI | CAF | 0.0° | 0.2° |
| CAJ | CAG | CAH | OAB | 180.0° | 179.8° |
| CAJ | CAG | CAH | CAE | 0.1° | 0.5° |
| CAG | CAJ | CAD | H1 | 3.2° | 0.3° |
| CAI | CAJ | CAG | CAH | 0.1° | 0.5° |
| CAJ | CAI | BR1 | CAF | 180.0° | 179.9° |
| CAJ | CAI | CAF | CAE | 0.0° | 0.0° |
| CAI | CAJ | CAD | H1 | 176.9° | 179.5° |
| CAJ | CAI | CAF | H2 | 180.0° | 180.0° |
| CAI | CAJ | CAG | H5 | 179.9° | 179.7° |
| CAG | CAH | OAB | CAE | 179.9° | 179.7° |
| CAG | CAH | CAE | CAF | 0.1° | 0.3° |
| CAG | CAH | CAE | H3 | 179.9° | 179.8° |
| CAG | CAH | OAB | H4 | 180.0° | 89.7° |
| BR1 | CAI | CAF | CAE | 180.0° | 180.0° |
| BR1 | CAI | CAF | H2 | 0.0° | 0.0° |
| CAI | CAF | CAE | CAH | 0.0° | 0.0° |
| CAI | CAF | CAE | H2 | 180.0° | 180.0° |
| CAI | CAF | CAE | H3 | 180.0° | 179.9° |
| OAB | CAH | CAE | CAF | 180.0° | 180.0° |
| OAB | CAH | CAE | H3 | 0.0° | 0.0° |
| OAB | CAH | CAG | H5 | 0.0° | 0.0° |
| CAH | CAE | CAF | H3 | 180.0° | 179.9° |
| CAH | CAE | CAF | H2 | 180.0° | 180.0° |
| CAE | CAH | OAB | H4 | 0.1° | 90.0° |
| CAE | CAH | CAG | H5 | 179.9° | 179.7° |
| H2 | CAF | CAE | H3 | 0.0° | 0.0° |
