3SU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAB | sing | 1.89Å | 1.80Å | |
| CAC | CAB | doub | 1.39Å | 1.35Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.42Å | Aromatic |
| CAB | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.34Å | Aromatic |
| CAG | CAF | doub | 1.39Å | 1.32Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.34Å | Aromatic |
| CAE | CAH | sing | 1.48Å | 1.35Å | Aromatic |
| CAF | NAA | sing | 1.38Å | 1.35Å | Aromatic |
| OAN | CAL | doub | 1.22Å | 1.25Å | |
| CAI | CAH | sing | 1.47Å | 1.35Å | |
| CAI | CAJ | doub | 1.36Å | 1.54Å | |
| CAH | CAK | doub | 1.36Å | 1.35Å | Aromatic |
| CAL | CAJ | sing | 1.46Å | 1.53Å | |
| CAL | OAM | sing | 1.35Å | 1.24Å | |
| NAA | CAK | sing | 1.36Å | 1.34Å | Aromatic |
| CAJ | SAP | sing | 1.76Å | 1.70Å | |
| OAM | H1 | sing | 0.97Å | 0.95Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| NAA | H7 | sing | 0.97Å | 1.00Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| SAP | H9 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAB | CAC | 122.0° | 119.7° |
| BR | CAB | CAG | 116.9° | 119.7° |
| CAB | CAC | CAD | 116.1° | 120.3° |
| CAC | CAB | CAG | 120.4° | 120.6° |
| CAB | CAC | H5 | 121.9° | 119.9° |
| CAC | CAD | CAE | 121.4° | 119.7° |
| CAC | CAD | H4 | 119.3° | 120.2° |
| CAD | CAC | H5 | 122.0° | 119.8° |
| CAB | CAG | CAF | 121.6° | 119.9° |
| CAB | CAG | H6 | 119.2° | 120.0° |
| CAD | CAE | CAF | 121.0° | 120.1° |
| CAD | CAE | CAH | 133.2° | 133.9° |
| CAE | CAD | H4 | 119.3° | 120.2° |
| CAG | CAF | CAE | 119.1° | 119.4° |
| CAG | CAF | NAA | 131.2° | 133.1° |
| CAF | CAG | H6 | 119.2° | 120.1° |
| CAF | CAE | CAH | 105.7° | 105.9° |
| CAE | CAF | NAA | 109.5° | 107.5° |
| CAE | CAH | CAI | 121.3° | 126.7° |
| CAE | CAH | CAK | 110.0° | 106.5° |
| CAF | NAA | CAK | 108.1° | 110.4° |
| CAF | NAA | H7 | 125.9° | 124.8° |
| OAN | CAL | CAJ | 120.9° | 120.0° |
| OAN | CAL | OAM | 119.7° | 120.0° |
| CAH | CAI | CAJ | 125.3° | 120.0° |
| CAI | CAH | CAK | 128.6° | 126.8° |
| CAH | CAI | H2 | 117.3° | 120.0° |
| CAI | CAJ | CAL | 119.6° | 120.0° |
| CAI | CAJ | SAP | 123.8° | 120.0° |
| CAJ | CAI | H2 | 117.4° | 120.0° |
| CAH | CAK | NAA | 106.6° | 109.7° |
| CAH | CAK | H8 | 126.7° | 125.1° |
| CAJ | CAL | OAM | 119.4° | 120.0° |
| CAL | CAJ | SAP | 116.0° | 120.0° |
| CAL | OAM | H1 | 109.5° | 114.0° |
| CAK | NAA | H7 | 126.0° | 124.8° |
| NAA | CAK | H8 | 126.7° | 125.2° |
| CAJ | SAP | H9 | 102.0° | 103.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAB | CAC | CAG | 169.8° | 179.9° |
| BR | CAB | CAC | CAD | 171.5° | 180.0° |
| BR | CAB | CAG | CAF | 175.5° | 180.0° |
| BR | CAB | CAC | H5 | 8.5° | 0.1° |
| BR | CAB | CAG | H6 | 4.6° | 0.1° |
| CAB | CAC | CAD | H5 | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.0° | 0.1° |
| CAC | CAB | CAG | CAF | 5.2° | 0.0° |
| CAB | CAC | CAD | H4 | 179.9° | 180.0° |
| CAC | CAB | CAG | H6 | 174.8° | 180.0° |
| CAD | CAC | CAB | CAG | 1.7° | 0.1° |
| CAC | CAD | CAE | H4 | 180.0° | 179.9° |
| CAC | CAD | CAE | CAF | 1.6° | 0.0° |
| CAC | CAD | CAE | CAH | 176.7° | 180.0° |
| CAB | CAG | CAF | H6 | 180.0° | 179.9° |
| CAB | CAG | CAF | CAE | 6.7° | 0.0° |
| CAB | CAG | CAF | NAA | 178.4° | 180.0° |
| CAG | CAB | CAC | H5 | 178.3° | 180.0° |
| CAD | CAE | CAF | CAG | 5.0° | 0.0° |
| CAD | CAE | CAF | CAH | 176.3° | 180.0° |
| CAD | CAE | CAF | NAA | 179.2° | 180.0° |
| CAD | CAE | CAH | CAI | 3.9° | 0.1° |
| CAD | CAE | CAH | CAK | 179.3° | 179.8° |
| CAE | CAD | CAC | H5 | 179.9° | 180.0° |
| CAG | CAF | CAE | NAA | 175.9° | 180.0° |
| CAG | CAF | CAE | CAH | 178.8° | 180.0° |
| CAG | CAF | NAA | CAK | 176.2° | 179.8° |
| CAG | CAF | NAA | H7 | 3.7° | 0.1° |
| CAF | CAE | CAH | CAI | 179.5° | 179.9° |
| CAF | CAE | CAH | CAK | 3.7° | 0.2° |
| CAE | CAF | NAA | CAK | 1.0° | 0.2° |
| CAF | CAE | CAD | H4 | 178.3° | 180.0° |
| CAE | CAF | CAG | H6 | 173.3° | 179.9° |
| CAE | CAF | NAA | H7 | 179.0° | 179.9° |
| CAH | CAE | CAF | NAA | 2.9° | 0.0° |
| CAE | CAH | CAI | CAK | 176.1° | 179.6° |
| CAE | CAH | CAI | CAJ | 165.2° | 139.8° |
| CAE | CAH | CAK | NAA | 3.1° | 0.4° |
| CAE | CAH | CAI | H2 | 14.7° | 40.2° |
| CAH | CAE | CAD | H4 | 3.3° | 0.0° |
| CAE | CAH | CAK | H8 | 176.9° | 179.7° |
| CAF | NAA | CAK | CAH | 1.3° | 0.4° |
| CAF | NAA | CAK | H7 | 180.0° | 179.9° |
| NAA | CAF | CAG | H6 | 1.5° | 0.0° |
| CAF | NAA | CAK | H8 | 178.7° | 179.7° |
| OAN | CAL | CAJ | CAI | 7.6° | 0.0° |
| OAN | CAL | CAJ | OAM | 177.7° | 180.0° |
| OAN | CAL | CAJ | SAP | 178.4° | 180.0° |
| OAN | CAL | OAM | H1 | 0.0° | 0.0° |
| CAH | CAI | CAJ | H2 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAL | 174.0° | 172.0° |
| CAI | CAH | CAK | NAA | 179.6° | 180.0° |
| CAH | CAI | CAJ | SAP | 15.9° | 8.0° |
| CAI | CAH | CAK | H8 | 0.4° | 0.0° |
| CAJ | CAI | CAH | CAK | 10.8° | 39.8° |
| CAI | CAJ | CAL | SAP | 170.9° | 180.0° |
| CAI | CAJ | CAL | OAM | 174.7° | 180.0° |
| CAI | CAJ | SAP | H9 | 180.0° | 5.7° |
| CAH | CAK | NAA | H8 | 180.0° | 179.9° |
| CAK | CAH | CAI | H2 | 169.2° | 140.2° |
| CAH | CAK | NAA | H7 | 178.7° | 179.8° |
| CAJ | CAL | OAM | H1 | 177.8° | 180.0° |
| CAL | CAJ | CAI | H2 | 6.0° | 8.0° |
| CAL | CAJ | SAP | H9 | 9.6° | 174.3° |
| OAM | CAL | CAJ | SAP | 3.8° | 0.0° |
| SAP | CAJ | CAI | H2 | 164.2° | 172.0° |
| H4 | CAD | CAC | H5 | 0.1° | 0.1° |
| H7 | NAA | CAK | H8 | 1.3° | 0.2° |
