1H9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | CAB | sing | 1.89Å | 1.92Å | |
| CAB | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAB | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.37Å | Aromatic |
| CAF | CAG | sing | 1.51Å | 1.42Å | |
| CAJ | CAK | doub | 1.37Å | 1.41Å | Aromatic |
| CAJ | CAI | sing | 1.39Å | 1.38Å | Aromatic |
| OAH | CAG | sing | 1.43Å | 1.42Å | |
| OAH | CAI | sing | 1.36Å | 1.38Å | |
| CAK | CAL | sing | 1.40Å | 1.37Å | Aromatic |
| CAI | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| OAN | CAM | doub | 1.22Å | 1.26Å | |
| CAL | CAM | sing | 1.47Å | 1.39Å | |
| CAL | CAU | doub | 1.41Å | 1.42Å | Aromatic |
| CAV | CAU | sing | 1.39Å | 1.41Å | Aromatic |
| CAM | NAO | sing | 1.34Å | 1.36Å | |
| CAU | CAQ | sing | 1.48Å | 1.41Å | |
| NAO | CAP | sing | 1.39Å | 1.35Å | |
| CAQ | CAP | doub | 1.38Å | 1.37Å | Aromatic |
| CAQ | CAR | sing | 1.45Å | 1.36Å | Aromatic |
| CAP | SAT | sing | 1.76Å | 1.74Å | Aromatic |
| CAR | CAS | doub | 1.32Å | 1.37Å | Aromatic |
| SAT | CAS | sing | 1.75Å | 1.69Å | Aromatic |
| CAV | H1 | sing | 1.08Å | 1.08Å | |
| CAR | H2 | sing | 1.08Å | 1.08Å | |
| CAS | H3 | sing | 1.08Å | 1.08Å | |
| NAO | H4 | sing | 0.97Å | 1.00Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAW | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | CAB | CAC | 121.6° | 120.0° |
| BR1 | CAB | CAW | 117.0° | 120.0° |
| CAC | CAB | CAW | 121.4° | 120.0° |
| CAB | CAC | CAD | 116.7° | 120.0° |
| CAB | CAC | H10 | 121.6° | 120.0° |
| CAB | CAW | CAF | 122.4° | 120.0° |
| CAB | CAW | H9 | 118.8° | 120.0° |
| CAC | CAD | CAE | 121.4° | 120.0° |
| CAD | CAC | H10 | 121.6° | 120.0° |
| CAC | CAD | H11 | 119.3° | 120.0° |
| CAW | CAF | CAE | 115.9° | 120.0° |
| CAW | CAF | CAG | 124.3° | 120.0° |
| CAF | CAW | H9 | 118.8° | 120.0° |
| CAD | CAE | CAF | 122.2° | 120.0° |
| CAE | CAD | H11 | 119.3° | 120.0° |
| CAD | CAE | H12 | 118.9° | 120.0° |
| CAE | CAF | CAG | 119.8° | 120.0° |
| CAF | CAE | H12 | 118.9° | 120.0° |
| CAF | CAG | OAH | 107.8° | 109.5° |
| CAF | CAG | H7 | 109.9° | 109.5° |
| CAF | CAG | H8 | 109.9° | 109.5° |
| CAK | CAJ | CAI | 122.1° | 120.8° |
| CAJ | CAK | CAL | 118.2° | 119.7° |
| CAJ | CAK | H5 | 120.9° | 120.1° |
| CAK | CAJ | H6 | 118.9° | 119.6° |
| CAJ | CAI | OAH | 117.9° | 119.7° |
| CAJ | CAI | CAV | 119.4° | 120.6° |
| CAI | CAJ | H6 | 119.0° | 119.6° |
| CAG | OAH | CAI | 115.7° | 117.0° |
| OAH | CAG | H7 | 109.9° | 109.5° |
| OAH | CAG | H8 | 109.9° | 109.5° |
| OAH | CAI | CAV | 122.7° | 119.7° |
| CAK | CAL | CAM | 119.4° | 121.7° |
| CAK | CAL | CAU | 121.6° | 119.8° |
| CAL | CAK | H5 | 120.9° | 120.2° |
| CAI | CAV | CAU | 120.4° | 119.2° |
| CAI | CAV | H1 | 119.8° | 120.4° |
| OAN | CAM | CAL | 123.7° | 120.1° |
| OAN | CAM | NAO | 119.4° | 120.1° |
| CAM | CAL | CAU | 118.8° | 118.5° |
| CAL | CAM | NAO | 117.0° | 119.7° |
| CAL | CAU | CAV | 118.3° | 119.9° |
| CAL | CAU | CAQ | 120.7° | 119.1° |
| CAV | CAU | CAQ | 120.9° | 121.0° |
| CAU | CAV | H1 | 119.8° | 120.4° |
| CAM | NAO | CAP | 125.8° | 123.0° |
| CAM | NAO | H4 | 117.1° | 118.4° |
| CAU | CAQ | CAP | 118.0° | 118.5° |
| CAU | CAQ | CAR | 133.1° | 129.0° |
| NAO | CAP | CAQ | 119.1° | 121.1° |
| NAO | CAP | SAT | 126.4° | 129.3° |
| CAP | NAO | H4 | 117.1° | 118.5° |
| CAP | CAQ | CAR | 108.9° | 112.4° |
| CAQ | CAP | SAT | 114.6° | 109.6° |
| CAQ | CAR | CAS | 115.2° | 114.8° |
| CAQ | CAR | H2 | 122.4° | 122.6° |
| CAP | SAT | CAS | 88.6° | 92.1° |
| CAR | CAS | SAT | 112.7° | 111.0° |
| CAS | CAR | H2 | 122.4° | 122.6° |
| CAR | CAS | H3 | 123.7° | 124.5° |
| SAT | CAS | H3 | 123.7° | 124.5° |
| H7 | CAG | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | CAB | CAC | CAW | 178.1° | 180.0° |
| BR1 | CAB | CAC | CAD | 178.7° | 179.9° |
| BR1 | CAB | CAW | CAF | 178.2° | 179.9° |
| BR1 | CAB | CAW | H9 | 1.8° | 0.0° |
| BR1 | CAB | CAC | H10 | 1.3° | 0.1° |
| CAB | CAC | CAD | H10 | 180.0° | 180.0° |
| CAC | CAB | CAW | CAF | 0.0° | 0.1° |
| CAB | CAC | CAD | CAE | 0.4° | 0.0° |
| CAC | CAB | CAW | H9 | 180.0° | 180.0° |
| CAB | CAC | CAD | H11 | 179.6° | 180.0° |
| CAW | CAB | CAC | CAD | 0.6° | 0.1° |
| CAB | CAW | CAF | H9 | 180.0° | 179.9° |
| CAB | CAW | CAF | CAE | 0.8° | 0.1° |
| CAB | CAW | CAF | CAG | 178.2° | 179.7° |
| CAW | CAB | CAC | H10 | 179.4° | 179.9° |
| CAC | CAD | CAE | H11 | 180.0° | 179.9° |
| CAC | CAD | CAE | CAF | 0.4° | 0.0° |
| CAC | CAD | CAE | H12 | 179.6° | 179.7° |
| CAW | CAF | CAE | CAD | 1.0° | 0.1° |
| CAW | CAF | CAE | CAG | 177.5° | 179.8° |
| CAW | CAF | CAG | OAH | 51.4° | 89.8° |
| CAW | CAF | CAG | H7 | 68.4° | 150.2° |
| CAW | CAF | CAG | H8 | 171.1° | 30.2° |
| CAW | CAF | CAE | H12 | 179.0° | 179.8° |
| CAD | CAE | CAF | H12 | 180.0° | 179.7° |
| CAD | CAE | CAF | CAG | 178.5° | 179.7° |
| CAE | CAD | CAC | H10 | 179.6° | 180.0° |
| CAE | CAF | CAG | OAH | 131.3° | 90.0° |
| CAE | CAF | CAG | H7 | 108.9° | 30.0° |
| CAE | CAF | CAG | H8 | 11.6° | 150.0° |
| CAE | CAF | CAW | H9 | 179.2° | 180.0° |
| CAF | CAE | CAD | H11 | 179.5° | 180.0° |
| CAF | CAG | OAH | H7 | 119.8° | 120.0° |
| CAF | CAG | OAH | H8 | 119.7° | 120.0° |
| CAF | CAG | OAH | CAI | 162.0° | 180.0° |
| CAF | CAG | H7 | H8 | 120.7° | 120.0° |
| CAG | CAF | CAW | H9 | 1.9° | 0.2° |
| CAG | CAF | CAE | H12 | 1.5° | 0.0° |
| CAK | CAJ | CAI | H6 | 180.0° | 179.8° |
| CAK | CAJ | CAI | OAH | 177.6° | 180.0° |
| CAJ | CAK | CAL | H5 | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAV | 2.4° | 0.5° |
| CAJ | CAK | CAL | CAM | 175.7° | 180.0° |
| CAJ | CAK | CAL | CAU | 1.0° | 0.1° |
| CAJ | CAI | OAH | CAG | 161.6° | 0.0° |
| CAJ | CAI | OAH | CAV | 179.9° | 179.5° |
| CAI | CAJ | CAK | CAL | 1.2° | 0.2° |
| CAJ | CAI | CAV | CAU | 3.6° | 0.5° |
| CAJ | CAI | CAV | H1 | 176.4° | 179.7° |
| CAI | CAJ | CAK | H5 | 178.8° | 179.8° |
| CAG | OAH | CAI | CAV | 18.5° | 179.5° |
| OAH | CAG | H7 | H8 | 120.7° | 120.0° |
| OAH | CAI | CAV | CAU | 176.5° | 179.9° |
| OAH | CAI | CAV | H1 | 3.5° | 0.2° |
| OAH | CAI | CAJ | H6 | 2.3° | 0.2° |
| CAI | OAH | CAG | H7 | 42.2° | 60.0° |
| CAI | OAH | CAG | H8 | 78.3° | 60.0° |
| CAK | CAL | CAM | OAN | 2.9° | 0.1° |
| CAK | CAL | CAM | CAU | 174.8° | 179.9° |
| CAK | CAL | CAU | CAV | 2.1° | 0.0° |
| CAK | CAL | CAM | NAO | 176.9° | 180.0° |
| CAK | CAL | CAU | CAQ | 177.7° | 180.0° |
| CAL | CAK | CAJ | H6 | 178.9° | 180.0° |
| CAI | CAV | CAU | CAL | 3.4° | 0.3° |
| CAI | CAV | CAU | H1 | 180.0° | 179.7° |
| CAI | CAV | CAU | CAQ | 178.9° | 179.7° |
| CAV | CAI | CAJ | H6 | 177.6° | 179.7° |
| OAN | CAM | CAL | NAO | 179.8° | 179.9° |
| OAN | CAM | CAL | CAU | 171.9° | 180.0° |
| OAN | CAM | NAO | CAP | 172.8° | 180.0° |
| OAN | CAM | NAO | H4 | 7.2° | 0.1° |
| CAM | CAL | CAU | CAV | 176.8° | 179.9° |
| CAM | CAL | CAU | CAQ | 7.6° | 0.0° |
| CAL | CAM | NAO | CAP | 7.4° | 0.1° |
| CAL | CAM | NAO | H4 | 172.6° | 180.0° |
| CAM | CAL | CAK | H5 | 4.3° | 0.1° |
| CAL | CAU | CAV | CAQ | 175.5° | 180.0° |
| CAU | CAL | CAM | NAO | 8.3° | 0.1° |
| CAL | CAU | CAQ | CAP | 5.2° | 0.0° |
| CAL | CAU | CAQ | CAR | 176.1° | 180.0° |
| CAL | CAU | CAV | H1 | 176.6° | 180.0° |
| CAU | CAL | CAK | H5 | 179.0° | 180.0° |
| CAV | CAU | CAQ | CAP | 179.4° | 179.9° |
| CAV | CAU | CAQ | CAR | 0.7° | 0.1° |
| CAM | NAO | CAP | H4 | 180.0° | 179.9° |
| CAM | NAO | CAP | CAQ | 5.1° | 0.1° |
| CAM | NAO | CAP | SAT | 175.6° | 180.0° |
| CAU | CAQ | CAP | NAO | 3.7° | 0.0° |
| CAU | CAQ | CAP | CAR | 179.0° | 180.0° |
| CAU | CAQ | CAP | SAT | 176.9° | 180.0° |
| CAU | CAQ | CAR | CAS | 177.8° | 180.0° |
| CAQ | CAU | CAV | H1 | 1.1° | 0.0° |
| CAU | CAQ | CAR | H2 | 2.2° | 0.1° |
| NAO | CAP | CAQ | SAT | 179.4° | 180.0° |
| NAO | CAP | CAQ | CAR | 177.3° | 180.0° |
| NAO | CAP | SAT | CAS | 177.3° | 180.0° |
| CAP | CAQ | CAR | CAS | 1.0° | 0.0° |
| CAQ | CAP | SAT | CAS | 2.0° | 0.0° |
| CAP | CAQ | CAR | H2 | 178.9° | 179.9° |
| CAQ | CAP | NAO | H4 | 175.0° | 180.0° |
| CAR | CAQ | CAP | SAT | 2.1° | 0.0° |
| CAQ | CAR | CAS | H2 | 180.0° | 179.9° |
| CAQ | CAR | CAS | SAT | 0.5° | 0.0° |
| CAQ | CAR | CAS | H3 | 179.5° | 180.0° |
| CAP | SAT | CAS | CAR | 1.4° | 0.0° |
| CAP | SAT | CAS | H3 | 178.6° | 180.0° |
| SAT | CAP | NAO | H4 | 4.4° | 0.0° |
| CAR | CAS | SAT | H3 | 180.0° | 179.9° |
| SAT | CAS | CAR | H2 | 179.5° | 179.9° |
| H2 | CAR | CAS | H3 | 0.4° | 0.0° |
| H5 | CAK | CAJ | H6 | 1.1° | 0.0° |
| H10 | CAC | CAD | H11 | 0.4° | 0.0° |
| H11 | CAD | CAE | H12 | 0.5° | 0.3° |
