9HK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.51Å | 1.43Å | |
| CAG | CAH | sing | 1.51Å | 1.44Å | |
| OAS | NAR | sing | 1.22Å | 1.34Å | |
| CAF | CAA | doub | 1.38Å | 1.38Å | Aromatic |
| CAC | NAR | sing | 1.48Å | 1.34Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| NAR | OAT | doub | 1.22Å | 1.31Å | |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | SAN | sing | 1.76Å | 1.80Å | |
| NAQ | SAN | sing | 1.66Å | 1.58Å | |
| OAP | SAN | doub | 1.42Å | 1.46Å | |
| SAN | OAO | doub | 1.42Å | 1.49Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| NAQ | H9 | sing | 0.97Å | 1.00Å | |
| NAQ | H10 | sing | 0.97Å | 1.00Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAE | CAF | 120.7° | 120.0° |
| CAE | CAD | CAC | 120.2° | 120.0° |
| CAE | CAD | H3 | 119.9° | 120.0° |
| CAD | CAE | H4 | 119.7° | 120.0° |
| CAE | CAF | CAG | 121.2° | 120.0° |
| CAE | CAF | CAA | 118.4° | 120.0° |
| CAF | CAE | H4 | 119.6° | 120.0° |
| CAD | CAC | NAR | 121.5° | 120.0° |
| CAD | CAC | CAB | 118.9° | 120.0° |
| CAC | CAD | H3 | 119.9° | 120.0° |
| CAF | CAG | CAH | 121.1° | 109.5° |
| CAG | CAF | CAA | 120.2° | 120.0° |
| CAF | CAG | H5 | 106.5° | 109.5° |
| CAF | CAG | H6 | 106.5° | 109.5° |
| CAG | CAH | CAI | 119.8° | 120.0° |
| CAG | CAH | CAM | 122.2° | 120.0° |
| CAH | CAG | H5 | 106.5° | 109.5° |
| CAH | CAG | H6 | 106.5° | 109.4° |
| OAS | NAR | CAC | 118.2° | 120.0° |
| OAS | NAR | OAT | 123.3° | 120.0° |
| CAF | CAA | CAB | 121.4° | 120.0° |
| CAF | CAA | H1 | 119.3° | 120.0° |
| NAR | CAC | CAB | 119.6° | 120.0° |
| CAC | NAR | OAT | 118.3° | 120.0° |
| CAC | CAB | CAA | 120.3° | 120.0° |
| CAC | CAB | H2 | 119.8° | 119.9° |
| CAI | CAH | CAM | 117.9° | 120.0° |
| CAH | CAI | CAJ | 121.2° | 120.0° |
| CAH | CAI | H7 | 119.4° | 120.0° |
| CAH | CAM | CAL | 122.8° | 120.0° |
| CAH | CAM | H12 | 118.6° | 120.0° |
| CAI | CAJ | CAK | 119.9° | 120.0° |
| CAJ | CAI | H7 | 119.5° | 120.1° |
| CAI | CAJ | H8 | 120.0° | 120.0° |
| CAM | CAL | CAK | 117.6° | 120.0° |
| CAM | CAL | H11 | 121.1° | 120.0° |
| CAL | CAM | H12 | 118.6° | 120.0° |
| CAB | CAA | H1 | 119.3° | 120.0° |
| CAA | CAB | H2 | 119.8° | 120.1° |
| CAJ | CAK | CAL | 120.6° | 120.0° |
| CAJ | CAK | SAN | 118.5° | 120.0° |
| CAK | CAJ | H8 | 120.1° | 120.0° |
| CAL | CAK | SAN | 120.9° | 120.0° |
| CAK | CAL | H11 | 121.2° | 120.0° |
| CAK | SAN | NAQ | 106.3° | 107.3° |
| CAK | SAN | OAP | 106.2° | 106.4° |
| CAK | SAN | OAO | 105.7° | 106.4° |
| NAQ | SAN | OAP | 110.8° | 106.4° |
| NAQ | SAN | OAO | 110.8° | 106.4° |
| SAN | NAQ | H9 | 109.5° | 119.9° |
| SAN | NAQ | H10 | 109.4° | 120.0° |
| OAP | SAN | OAO | 116.3° | 123.1° |
| H5 | CAG | H6 | 109.5° | 109.5° |
| H9 | NAQ | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAE | CAF | H4 | 180.0° | 179.7° |
| CAE | CAD | CAC | H3 | 180.0° | 179.9° |
| CAD | CAE | CAF | CAG | 176.2° | 180.0° |
| CAD | CAE | CAF | CAA | 1.2° | 0.6° |
| CAE | CAD | CAC | NAR | 179.1° | 180.0° |
| CAE | CAD | CAC | CAB | 3.3° | 0.1° |
| CAF | CAE | CAD | CAC | 2.8° | 0.3° |
| CAE | CAF | CAG | CAA | 174.9° | 179.4° |
| CAE | CAF | CAG | CAH | 126.9° | 90.0° |
| CAE | CAF | CAA | CAB | 0.3° | 0.6° |
| CAE | CAF | CAA | H1 | 179.8° | 179.7° |
| CAF | CAE | CAD | H3 | 177.2° | 179.7° |
| CAE | CAF | CAG | H5 | 111.5° | 150.0° |
| CAE | CAF | CAG | H6 | 5.3° | 29.9° |
| CAD | CAC | NAR | OAS | 2.9° | 0.0° |
| CAD | CAC | NAR | CAB | 177.5° | 180.0° |
| CAD | CAC | NAR | OAT | 172.3° | 180.0° |
| CAD | CAC | CAB | CAA | 2.3° | 0.1° |
| CAD | CAC | CAB | H2 | 177.7° | 180.0° |
| CAC | CAD | CAE | H4 | 177.2° | 180.0° |
| CAF | CAG | CAH | H5 | 121.6° | 120.0° |
| CAF | CAG | CAH | H6 | 121.6° | 120.0° |
| CAF | CAG | CAH | CAI | 131.7° | 90.0° |
| CAF | CAG | CAH | CAM | 52.5° | 90.2° |
| CAG | CAF | CAA | CAB | 175.3° | 180.0° |
| CAG | CAF | CAA | H1 | 4.7° | 0.3° |
| CAG | CAF | CAE | H4 | 3.8° | 0.4° |
| CAF | CAG | H5 | H6 | 114.8° | 120.1° |
| CAH | CAG | CAF | CAA | 58.2° | 90.6° |
| CAG | CAH | CAI | CAM | 175.9° | 179.8° |
| CAG | CAH | CAI | CAJ | 175.9° | 180.0° |
| CAG | CAH | CAM | CAL | 175.3° | 179.8° |
| CAH | CAG | H5 | H6 | 114.7° | 119.9° |
| CAG | CAH | CAI | H7 | 4.1° | 0.0° |
| CAG | CAH | CAM | H12 | 4.7° | 0.0° |
| OAS | NAR | CAC | OAT | 175.2° | 180.0° |
| OAS | NAR | CAC | CAB | 174.7° | 180.0° |
| CAF | CAA | CAB | CAC | 0.8° | 0.3° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAF | CAA | CAB | H2 | 179.2° | 179.7° |
| CAA | CAF | CAE | H4 | 178.8° | 179.7° |
| CAA | CAF | CAG | H5 | 63.4° | 29.4° |
| CAA | CAF | CAG | H6 | 179.8° | 149.5° |
| NAR | CAC | CAB | CAA | 180.0° | 180.0° |
| NAR | CAC | CAB | H2 | 0.1° | 0.0° |
| NAR | CAC | CAD | H3 | 0.9° | 0.0° |
| CAB | CAC | NAR | OAT | 10.1° | 0.0° |
| CAC | CAB | CAA | H2 | 180.0° | 180.0° |
| CAC | CAB | CAA | H1 | 179.2° | 180.0° |
| CAB | CAC | CAD | H3 | 176.7° | 180.0° |
| CAH | CAI | CAJ | H7 | 180.0° | 180.0° |
| CAI | CAH | CAM | CAL | 0.5° | 0.5° |
| CAH | CAI | CAJ | CAK | 1.7° | 0.0° |
| CAI | CAH | CAG | H5 | 10.1° | 30.1° |
| CAI | CAH | CAG | H6 | 106.7° | 150.1° |
| CAH | CAI | CAJ | H8 | 178.3° | 180.0° |
| CAI | CAH | CAM | H12 | 179.5° | 179.8° |
| CAM | CAH | CAI | CAJ | 0.0° | 0.2° |
| CAH | CAM | CAL | H12 | 180.0° | 179.8° |
| CAH | CAM | CAL | CAK | 0.7° | 0.4° |
| CAM | CAH | CAG | H5 | 174.1° | 149.7° |
| CAM | CAH | CAG | H6 | 69.1° | 29.7° |
| CAM | CAH | CAI | H7 | 180.0° | 179.7° |
| CAH | CAM | CAL | H11 | 179.3° | 179.8° |
| CAI | CAJ | CAK | H8 | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAL | 2.9° | 0.1° |
| CAI | CAJ | CAK | SAN | 176.4° | 180.0° |
| CAM | CAL | CAK | CAJ | 2.4° | 0.1° |
| CAM | CAL | CAK | H11 | 180.0° | 179.8° |
| CAM | CAL | CAK | SAN | 176.9° | 179.8° |
| CAJ | CAK | CAL | SAN | 179.3° | 179.9° |
| CAJ | CAK | SAN | NAQ | 131.0° | 89.9° |
| CAJ | CAK | SAN | OAP | 12.9° | 23.6° |
| CAJ | CAK | SAN | OAO | 111.2° | 156.5° |
| CAK | CAJ | CAI | H7 | 178.3° | 180.0° |
| CAJ | CAK | CAL | H11 | 177.6° | 179.9° |
| CAL | CAK | SAN | NAQ | 48.3° | 90.0° |
| CAL | CAK | SAN | OAP | 166.4° | 156.5° |
| CAL | CAK | SAN | OAO | 69.5° | 23.6° |
| CAL | CAK | CAJ | H8 | 177.0° | 179.9° |
| CAK | CAL | CAM | H12 | 179.3° | 179.8° |
| CAK | SAN | NAQ | OAP | 115.0° | 113.6° |
| CAK | SAN | NAQ | OAO | 114.4° | 113.6° |
| CAK | SAN | OAP | OAO | 117.3° | 123.0° |
| SAN | CAK | CAJ | H8 | 3.7° | 0.0° |
| CAK | SAN | NAQ | H9 | 180.0° | 0.0° |
| CAK | SAN | NAQ | H10 | 60.0° | 180.0° |
| SAN | CAK | CAL | H11 | 3.1° | 0.0° |
| NAQ | SAN | OAP | OAO | 127.7° | 122.9° |
| SAN | NAQ | H9 | H10 | 120.0° | 180.0° |
| OAP | SAN | NAQ | H9 | 65.0° | 113.6° |
| OAP | SAN | NAQ | H10 | 55.0° | 66.4° |
| OAO | SAN | NAQ | H9 | 65.6° | 113.6° |
| OAO | SAN | NAQ | H10 | 174.4° | 66.4° |
| H1 | CAA | CAB | H2 | 0.8° | 0.0° |
| H3 | CAD | CAE | H4 | 2.8° | 0.1° |
| H7 | CAI | CAJ | H8 | 1.7° | 0.0° |
| H11 | CAL | CAM | H12 | 0.7° | 0.0° |
