4OD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAH | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | BRF | sing | 1.89Å | 1.76Å | |
| CAQ | CAL | doub | 1.38Å | 1.37Å | Aromatic |
| CAS | CAL | sing | 1.40Å | 1.37Å | Aromatic |
| CAS | NAN | sing | 1.37Å | 1.31Å | |
| NAN | CAP | doub | 1.31Å | 1.32Å | |
| CAP | NAO | sing | 1.38Å | 1.31Å | |
| CAP | CAT | sing | 1.48Å | 1.38Å | |
| FAD | CAV | sing | 1.40Å | 1.31Å | |
| OAA | NAO | sing | 1.42Å | 1.44Å | |
| CAM | CAT | doub | 1.40Å | 1.38Å | Aromatic |
| CAM | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAK | sing | 1.40Å | 1.38Å | Aromatic |
| FAC | CAV | sing | 1.40Å | 1.30Å | |
| CAV | CAU | sing | 1.51Å | 1.39Å | |
| CAV | FAE | sing | 1.40Å | 1.32Å | |
| CAU | CAR | doub | 1.39Å | 1.38Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAR | CAJ | sing | 1.39Å | 1.37Å | Aromatic |
| CAR | FAB | sing | 1.35Å | 1.18Å | |
| CAM | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.08Å | 1.08Å | |
| NAO | H4 | sing | 0.97Å | 1.00Å | |
| OAA | H5 | sing | 0.97Å | 0.95Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | CAI | 119.5° | 120.2° |
| CAG | CAH | CAQ | 119.5° | 120.3° |
| CAG | CAH | H7 | 120.2° | 119.9° |
| CAH | CAG | H8 | 120.3° | 119.9° |
| CAG | CAI | CAS | 120.0° | 119.9° |
| CAI | CAG | H8 | 120.3° | 119.9° |
| CAG | CAI | H9 | 120.0° | 120.0° |
| CAH | CAQ | BRF | 121.2° | 120.0° |
| CAH | CAQ | CAL | 121.5° | 120.1° |
| CAQ | CAH | H7 | 120.3° | 119.8° |
| CAI | CAS | CAL | 120.5° | 119.7° |
| CAI | CAS | NAN | 121.2° | 120.1° |
| CAS | CAI | H9 | 120.0° | 120.1° |
| BRF | CAQ | CAL | 117.3° | 120.0° |
| CAQ | CAL | CAS | 118.9° | 119.9° |
| CAQ | CAL | H6 | 120.5° | 120.1° |
| CAL | CAS | NAN | 118.0° | 120.2° |
| CAS | CAL | H6 | 120.5° | 120.0° |
| CAS | NAN | CAP | 126.6° | 120.0° |
| NAN | CAP | NAO | 117.2° | 120.0° |
| NAN | CAP | CAT | 125.9° | 120.0° |
| NAO | CAP | CAT | 116.9° | 120.0° |
| CAP | NAO | OAA | 113.3° | 120.0° |
| CAP | NAO | H4 | 123.4° | 120.0° |
| CAP | CAT | CAM | 124.2° | 120.1° |
| CAP | CAT | CAK | 115.7° | 120.2° |
| FAD | CAV | FAC | 109.4° | 109.5° |
| FAD | CAV | CAU | 112.8° | 109.4° |
| FAD | CAV | FAE | 108.6° | 109.5° |
| OAA | NAO | H4 | 123.3° | 120.0° |
| NAO | OAA | H5 | 109.5° | 114.0° |
| CAT | CAM | CAU | 119.6° | 119.8° |
| CAM | CAT | CAK | 120.0° | 119.8° |
| CAT | CAM | H1 | 120.2° | 120.1° |
| CAM | CAU | CAV | 121.6° | 119.9° |
| CAM | CAU | CAR | 119.1° | 120.2° |
| CAU | CAM | H1 | 120.2° | 120.1° |
| CAT | CAK | CAJ | 120.8° | 119.9° |
| CAT | CAK | H3 | 119.6° | 120.0° |
| FAC | CAV | CAU | 107.6° | 109.5° |
| FAC | CAV | FAE | 107.5° | 109.5° |
| CAU | CAV | FAE | 110.8° | 109.4° |
| CAV | CAU | CAR | 119.3° | 119.9° |
| CAU | CAR | CAJ | 121.4° | 120.2° |
| CAU | CAR | FAB | 120.0° | 119.9° |
| CAK | CAJ | CAR | 119.1° | 120.1° |
| CAK | CAJ | H2 | 120.5° | 120.0° |
| CAJ | CAK | H3 | 119.6° | 120.1° |
| CAJ | CAR | FAB | 118.6° | 119.9° |
| CAR | CAJ | H2 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | CAI | H8 | 180.0° | 179.7° |
| CAG | CAH | CAQ | H7 | 180.0° | 179.9° |
| CAH | CAG | CAI | CAS | 1.3° | 0.6° |
| CAG | CAH | CAQ | BRF | 180.0° | 180.0° |
| CAG | CAH | CAQ | CAL | 0.1° | 0.0° |
| CAH | CAG | CAI | H9 | 178.7° | 180.0° |
| CAI | CAG | CAH | CAQ | 0.2° | 0.3° |
| CAG | CAI | CAS | H9 | 180.0° | 179.4° |
| CAG | CAI | CAS | CAL | 2.9° | 0.5° |
| CAG | CAI | CAS | NAN | 176.8° | 179.7° |
| CAI | CAG | CAH | H7 | 179.8° | 179.7° |
| CAH | CAQ | BRF | CAL | 180.0° | 180.0° |
| CAH | CAQ | CAL | CAS | 1.6° | 0.0° |
| CAH | CAQ | CAL | H6 | 178.5° | 180.0° |
| CAQ | CAH | CAG | H8 | 179.8° | 180.0° |
| CAI | CAS | CAL | CAQ | 3.1° | 0.3° |
| CAI | CAS | CAL | NAN | 174.0° | 179.7° |
| CAI | CAS | NAN | CAP | 113.4° | 65.7° |
| CAI | CAS | CAL | H6 | 177.0° | 179.7° |
| CAS | CAI | CAG | H8 | 178.7° | 179.7° |
| BRF | CAQ | CAL | CAS | 178.4° | 180.0° |
| BRF | CAQ | CAL | H6 | 1.6° | 0.0° |
| BRF | CAQ | CAH | H7 | 0.0° | 0.0° |
| CAQ | CAL | CAS | H6 | 180.0° | 180.0° |
| CAQ | CAL | CAS | NAN | 177.1° | 180.0° |
| CAL | CAQ | CAH | H7 | 179.9° | 180.0° |
| CAL | CAS | NAN | CAP | 72.6° | 114.6° |
| CAL | CAS | CAI | H9 | 177.1° | 180.0° |
| CAS | NAN | CAP | NAO | 175.4° | 172.9° |
| CAS | NAN | CAP | CAT | 1.2° | 7.1° |
| NAN | CAS | CAL | H6 | 3.0° | 0.0° |
| NAN | CAS | CAI | H9 | 3.3° | 0.3° |
| NAN | CAP | NAO | CAT | 177.0° | 179.9° |
| NAN | CAP | NAO | OAA | 35.0° | 0.1° |
| NAN | CAP | CAT | CAM | 50.6° | 141.5° |
| NAN | CAP | CAT | CAK | 132.5° | 38.5° |
| NAN | CAP | NAO | H4 | 145.0° | 179.9° |
| CAP | NAO | OAA | H4 | 180.0° | 180.0° |
| NAO | CAP | CAT | CAM | 132.7° | 38.5° |
| NAO | CAP | CAT | CAK | 44.2° | 141.5° |
| CAP | NAO | OAA | H5 | 180.0° | 180.0° |
| CAT | CAP | NAO | OAA | 142.0° | 180.0° |
| CAP | CAT | CAM | CAK | 176.8° | 180.0° |
| CAP | CAT | CAM | CAU | 178.2° | 179.9° |
| CAP | CAT | CAK | CAJ | 178.8° | 179.7° |
| CAP | CAT | CAM | H1 | 1.8° | 0.0° |
| CAP | CAT | CAK | H3 | 1.2° | 0.1° |
| CAT | CAP | NAO | H4 | 38.0° | 0.0° |
| FAD | CAV | CAU | CAM | 20.6° | 119.7° |
| FAD | CAV | FAC | CAU | 122.9° | 120.0° |
| FAD | CAV | FAC | FAE | 117.7° | 120.1° |
| FAD | CAV | CAU | FAE | 122.0° | 120.0° |
| FAD | CAV | CAU | CAR | 160.5° | 60.0° |
| CAT | CAM | CAU | H1 | 180.0° | 180.0° |
| CAT | CAM | CAU | CAV | 179.1° | 180.0° |
| CAT | CAM | CAU | CAR | 0.1° | 0.3° |
| CAM | CAT | CAK | CAJ | 1.7° | 0.3° |
| CAM | CAT | CAK | H3 | 178.3° | 180.0° |
| CAU | CAM | CAT | CAK | 1.4° | 0.0° |
| CAM | CAU | CAV | FAC | 100.1° | 0.3° |
| CAM | CAU | CAV | CAR | 178.9° | 179.7° |
| CAM | CAU | CAV | FAE | 142.6° | 120.3° |
| CAM | CAU | CAR | CAJ | 1.4° | 0.2° |
| CAM | CAU | CAR | FAB | 180.0° | 179.8° |
| CAT | CAK | CAJ | H3 | 180.0° | 179.7° |
| CAT | CAK | CAJ | CAR | 0.5° | 0.3° |
| CAK | CAT | CAM | H1 | 178.6° | 180.0° |
| CAT | CAK | CAJ | H2 | 179.5° | 179.8° |
| FAC | CAV | CAU | FAE | 117.3° | 120.0° |
| FAC | CAV | CAU | CAR | 78.8° | 180.0° |
| CAV | CAU | CAR | CAJ | 179.6° | 180.0° |
| CAV | CAU | CAR | FAB | 1.1° | 0.0° |
| CAV | CAU | CAM | H1 | 0.9° | 0.0° |
| FAE | CAV | CAU | CAR | 38.5° | 60.0° |
| CAU | CAR | CAJ | CAK | 1.1° | 0.1° |
| CAU | CAR | CAJ | FAB | 178.6° | 180.0° |
| CAR | CAU | CAM | H1 | 179.9° | 179.7° |
| CAU | CAR | CAJ | H2 | 178.9° | 180.0° |
| CAK | CAJ | CAR | H2 | 180.0° | 179.9° |
| CAK | CAJ | CAR | FAB | 179.7° | 179.9° |
| CAR | CAJ | CAK | H3 | 179.5° | 180.0° |
| FAB | CAR | CAJ | H2 | 0.3° | 0.0° |
| H2 | CAJ | CAK | H3 | 0.5° | 0.1° |
| H4 | NAO | OAA | H5 | 0.0° | 0.0° |
| H7 | CAH | CAG | H8 | 0.2° | 0.0° |
| H8 | CAG | CAI | H9 | 1.3° | 0.3° |
