HQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | CAK | sing | 1.35Å | 1.33Å | |
| N1 | CAM | sing | 1.40Å | 1.33Å | |
| N2 | CAE | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | CAO | sing | 1.34Å | 1.34Å | Aromatic |
| CAA | CAK | sing | 1.51Å | 1.53Å | |
| OAB | CAK | doub | 1.21Å | 1.23Å | |
| OAC | CAL | sing | 1.36Å | 1.36Å | |
| CAD | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAH | doub | 1.37Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAN | sing | 1.41Å | 1.39Å | Aromatic |
| CAL | CAO | doub | 1.41Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.41Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.42Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | N1 | CAM | 124.6° | 120.0° |
| N1 | CAK | CAA | 114.9° | 120.0° |
| N1 | CAK | OAB | 124.8° | 120.0° |
| CAK | N1 | HN1 | 117.7° | 120.0° |
| N1 | CAM | CAG | 122.4° | 120.2° |
| N1 | CAM | CAN | 118.4° | 120.2° |
| CAM | N1 | HN1 | 117.7° | 120.0° |
| CAE | N2 | CAO | 121.3° | 121.3° |
| N2 | CAE | CAD | 121.1° | 121.8° |
| N2 | CAE | HAE | 119.4° | 119.1° |
| N2 | CAO | CAL | 119.9° | 121.0° |
| N2 | CAO | CAN | 120.5° | 119.9° |
| CAA | CAK | OAB | 120.0° | 120.0° |
| CAK | CAA | HAA | 109.5° | 109.4° |
| CAK | CAA | HAAA | 109.5° | 109.5° |
| CAK | CAA | HAAB | 109.5° | 109.4° |
| OAC | CAL | CAF | 120.5° | 120.2° |
| OAC | CAL | CAO | 119.7° | 120.0° |
| CAL | OAC | HOAC | 109.5° | 114.0° |
| CAE | CAD | CAH | 119.1° | 119.9° |
| CAE | CAD | HAD | 120.5° | 120.1° |
| CAD | CAE | HAE | 119.5° | 119.1° |
| CAD | CAH | CAN | 118.8° | 118.2° |
| CAH | CAD | HAD | 120.4° | 120.0° |
| CAD | CAH | HAH | 120.6° | 120.9° |
| CAG | CAF | CAL | 120.3° | 121.0° |
| CAF | CAG | CAM | 120.1° | 120.7° |
| CAG | CAF | HAF | 119.8° | 119.5° |
| CAF | CAG | HAG | 120.0° | 119.7° |
| CAF | CAL | CAO | 119.8° | 119.8° |
| CAL | CAF | HAF | 119.8° | 119.5° |
| CAG | CAM | CAN | 119.2° | 119.6° |
| CAM | CAG | HAG | 119.9° | 119.6° |
| CAH | CAN | CAM | 119.8° | 121.3° |
| CAH | CAN | CAO | 119.2° | 119.0° |
| CAN | CAH | HAH | 120.6° | 120.9° |
| CAL | CAO | CAN | 119.6° | 119.2° |
| CAM | CAN | CAO | 121.0° | 119.7° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | N1 | CAM | HN1 | 180.0° | 179.8° |
| N1 | CAK | CAA | OAB | 175.0° | 180.0° |
| CAK | N1 | CAM | CAG | 7.5° | 24.9° |
| CAK | N1 | CAM | CAN | 171.7° | 155.1° |
| N1 | CAK | CAA | HAA | 175.0° | 90.0° |
| N1 | CAK | CAA | HAAA | 55.0° | 150.0° |
| N1 | CAK | CAA | HAAB | 65.0° | 30.0° |
| CAM | N1 | CAK | CAA | 178.6° | 174.5° |
| CAM | N1 | CAK | OAB | 6.7° | 5.5° |
| N1 | CAM | CAG | CAF | 179.5° | 180.0° |
| N1 | CAM | CAG | CAN | 179.2° | 180.0° |
| N1 | CAM | CAN | CAH | 0.8° | 0.1° |
| N1 | CAM | CAN | CAO | 179.7° | 180.0° |
| N1 | CAM | CAG | HAG | 0.5° | 0.0° |
| N2 | CAE | CAD | HAE | 180.0° | 180.0° |
| N2 | CAE | CAD | CAH | 0.2° | 0.1° |
| CAE | N2 | CAO | CAL | 178.4° | 180.0° |
| CAE | N2 | CAO | CAN | 0.2° | 0.0° |
| N2 | CAE | CAD | HAD | 179.8° | 179.9° |
| N2 | CAO | CAL | OAC | 0.4° | 0.0° |
| CAO | N2 | CAE | CAD | 0.0° | 0.0° |
| N2 | CAO | CAL | CAF | 178.9° | 180.0° |
| N2 | CAO | CAN | CAH | 0.2° | 0.1° |
| N2 | CAO | CAL | CAN | 178.6° | 180.0° |
| N2 | CAO | CAN | CAM | 179.1° | 180.0° |
| CAO | N2 | CAE | HAE | 180.0° | 180.0° |
| CAA | CAK | N1 | HN1 | 1.4° | 5.8° |
| CAK | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAB | CAK | N1 | HN1 | 173.3° | 174.2° |
| OAB | CAK | CAA | HAA | 0.0° | 90.0° |
| OAB | CAK | CAA | HAAA | 120.0° | 29.9° |
| OAB | CAK | CAA | HAAB | 120.0° | 150.0° |
| OAC | CAL | CAF | CAG | 178.4° | 180.0° |
| OAC | CAL | CAF | CAO | 178.4° | 180.0° |
| OAC | CAL | CAO | CAN | 178.2° | 180.0° |
| OAC | CAL | CAF | HAF | 1.6° | 0.0° |
| CAE | CAD | CAH | HAD | 180.0° | 179.9° |
| CAE | CAD | CAH | CAN | 0.2° | 0.1° |
| CAE | CAD | CAH | HAH | 179.8° | 180.0° |
| CAD | CAH | CAN | HAH | 180.0° | 179.9° |
| CAD | CAH | CAN | CAM | 178.9° | 180.0° |
| CAD | CAH | CAN | CAO | 0.0° | 0.1° |
| CAH | CAD | CAE | HAE | 179.8° | 179.9° |
| CAG | CAF | CAL | HAF | 180.0° | 180.0° |
| CAF | CAG | CAM | HAG | 180.0° | 180.0° |
| CAG | CAF | CAL | CAO | 0.1° | 0.0° |
| CAF | CAG | CAM | CAN | 0.3° | 0.0° |
| CAL | CAF | CAG | CAM | 0.1° | 0.0° |
| CAF | CAL | CAO | CAN | 0.2° | 0.0° |
| CAF | CAL | OAC | HOAC | 180.0° | 89.9° |
| CAL | CAF | CAG | HAG | 179.9° | 180.0° |
| CAG | CAM | CAN | CAH | 178.4° | 179.9° |
| CAG | CAM | CAN | CAO | 0.5° | 0.0° |
| CAG | CAM | N1 | HN1 | 172.5° | 155.4° |
| CAM | CAG | CAF | HAF | 179.9° | 180.0° |
| CAH | CAN | CAO | CAL | 178.4° | 179.9° |
| CAH | CAN | CAM | CAO | 178.9° | 179.9° |
| CAN | CAH | CAD | HAD | 179.8° | 179.9° |
| CAL | CAO | CAN | CAM | 0.5° | 0.0° |
| CAO | CAL | OAC | HOAC | 1.6° | 90.1° |
| CAO | CAL | CAF | HAF | 179.9° | 180.0° |
| CAN | CAM | N1 | HN1 | 8.3° | 24.7° |
| CAN | CAM | CAG | HAG | 179.7° | 180.0° |
| CAM | CAN | CAH | HAH | 1.1° | 0.1° |
| CAO | CAN | CAH | HAH | 180.0° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAD | CAD | CAE | HAE | 0.1° | 0.1° |
| HAD | CAD | CAH | HAH | 0.2° | 0.1° |
| HAF | CAF | CAG | HAG | 0.1° | 0.0° |
