IQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | NAB | sing | 1.38Å | 1.40Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | NAK | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | CAP | sing | 1.47Å | 1.41Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.41Å | |
| CAA | CAL | sing | 1.51Å | 1.50Å | |
| CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | NAK | sing | 1.37Å | 1.34Å | Aromatic |
| CAH | CAP | doub | 1.36Å | 1.41Å | Aromatic |
| CAN | CAP | sing | 1.48Å | 1.49Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAD | sing | 0.97Å | 1.00Å | |
| 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 | |
| NAK | HNAK | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.3° | 120.9° |
| N1 | C2 | N3 | 120.7° | 122.4° |
| N1 | C2 | NAB | 123.1° | 118.7° |
| N1 | C6 | C5 | 121.8° | 118.4° |
| N1 | C6 | NAC | 118.9° | 120.8° |
| N3 | C2 | NAB | 116.1° | 118.8° |
| C2 | N3 | C4 | 119.0° | 120.7° |
| C2 | NAB | HNAB | 109.5° | 120.0° |
| C2 | NAB | HNAA | 109.5° | 120.0° |
| N3 | C4 | C5 | 123.5° | 118.6° |
| N3 | C4 | NAK | 124.9° | 134.0° |
| C5 | C4 | NAK | 111.5° | 107.4° |
| C4 | C5 | C6 | 115.6° | 118.9° |
| C4 | C5 | CAP | 104.1° | 106.2° |
| C4 | NAK | CAH | 107.6° | 110.3° |
| C4 | NAK | HNAK | 126.2° | 124.9° |
| C6 | C5 | CAP | 139.9° | 134.9° |
| C5 | C6 | NAC | 119.3° | 120.8° |
| C5 | CAP | CAH | 106.7° | 106.5° |
| C5 | CAP | CAN | 136.8° | 126.7° |
| C6 | NAC | HNAC | 109.5° | 120.0° |
| C6 | NAC | HNAD | 109.5° | 120.0° |
| CAA | CAL | CAD | 118.5° | 119.8° |
| CAA | CAL | CAE | 120.3° | 119.9° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| CAL | CAA | HAAA | 109.5° | 109.4° |
| CAL | CAA | HAAB | 109.5° | 109.5° |
| CAF | CAD | CAL | 119.8° | 120.1° |
| CAD | CAF | CAN | 119.0° | 119.9° |
| CAF | CAD | HAD | 120.1° | 119.9° |
| CAD | CAF | HAF | 120.5° | 120.1° |
| CAD | CAL | CAE | 121.2° | 120.3° |
| CAL | CAD | HAD | 120.1° | 120.0° |
| CAG | CAE | CAL | 118.5° | 120.1° |
| CAE | CAG | CAN | 121.2° | 119.9° |
| CAG | CAE | HAE | 120.7° | 120.0° |
| CAE | CAG | HAG | 119.4° | 120.0° |
| CAL | CAE | HAE | 120.8° | 119.9° |
| CAF | CAN | CAG | 119.8° | 119.7° |
| CAF | CAN | CAP | 116.4° | 120.1° |
| CAN | CAF | HAF | 120.5° | 120.0° |
| CAG | CAN | CAP | 122.2° | 120.1° |
| CAN | CAG | HAG | 119.4° | 120.1° |
| NAK | CAH | CAP | 109.7° | 109.6° |
| NAK | CAH | HAH | 125.2° | 125.2° |
| CAH | NAK | HNAK | 126.2° | 124.9° |
| CAH | CAP | CAN | 115.4° | 126.8° |
| CAP | CAH | HAH | 125.2° | 125.1° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
| HNAC | NAC | HNAD | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAB | 177.1° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.1° |
| C2 | N1 | C6 | C5 | 2.7° | 0.0° |
| C2 | N1 | C6 | NAC | 178.4° | 179.9° |
| N1 | C2 | NAB | HNAB | 0.0° | 0.0° |
| N1 | C2 | NAB | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 1.0° | 0.1° |
| C6 | N1 | C2 | NAB | 177.9° | 180.0° |
| N1 | C6 | C5 | C4 | 3.3° | 0.0° |
| N1 | C6 | C5 | NAC | 178.9° | 179.9° |
| N1 | C6 | C5 | CAP | 175.0° | 179.9° |
| N1 | C6 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C6 | NAC | HNAD | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.1° |
| C2 | N3 | C4 | NAK | 179.8° | 180.0° |
| N3 | C2 | NAB | HNAB | 177.0° | 179.9° |
| N3 | C2 | NAB | HNAA | 63.0° | 0.0° |
| NAB | C2 | N3 | C4 | 177.3° | 180.0° |
| C2 | NAB | HNAB | HNAA | 120.0° | 180.0° |
| N3 | C4 | C5 | NAK | 178.9° | 179.9° |
| N3 | C4 | C5 | C6 | 2.5° | 0.0° |
| N3 | C4 | C5 | CAP | 177.0° | 179.9° |
| N3 | C4 | NAK | CAH | 179.4° | 179.9° |
| N3 | C4 | NAK | HNAK | 0.6° | 0.1° |
| C4 | C5 | C6 | CAP | 171.7° | 179.9° |
| C4 | C5 | C6 | NAC | 177.7° | 180.0° |
| C5 | C4 | NAK | CAH | 0.5° | 0.0° |
| C4 | C5 | CAP | CAH | 5.8° | 0.0° |
| C4 | C5 | CAP | CAN | 172.4° | 180.0° |
| C5 | C4 | NAK | HNAK | 179.5° | 180.0° |
| NAK | C4 | C5 | C6 | 178.5° | 179.9° |
| NAK | C4 | C5 | CAP | 4.0° | 0.0° |
| C4 | NAK | CAH | HNAK | 180.0° | 179.9° |
| C4 | NAK | CAH | CAP | 3.4° | 0.0° |
| C4 | NAK | CAH | HAH | 176.6° | 180.0° |
| C6 | C5 | CAP | CAH | 178.0° | 179.9° |
| C6 | C5 | CAP | CAN | 15.4° | 0.1° |
| C5 | C6 | NAC | HNAC | 178.9° | 179.9° |
| C5 | C6 | NAC | HNAD | 58.9° | 0.1° |
| CAP | C5 | C6 | NAC | 6.1° | 0.1° |
| C5 | CAP | CAN | CAF | 39.4° | 130.0° |
| C5 | CAP | CAN | CAG | 155.0° | 50.1° |
| C5 | CAP | CAH | NAK | 5.9° | 0.0° |
| C5 | CAP | CAH | CAN | 169.9° | 180.0° |
| C5 | CAP | CAH | HAH | 174.1° | 180.0° |
| C6 | NAC | HNAC | HNAD | 120.0° | 180.0° |
| CAA | CAL | CAD | CAF | 179.1° | 180.0° |
| CAA | CAL | CAD | CAE | 179.0° | 180.0° |
| CAA | CAL | CAE | CAG | 179.5° | 180.0° |
| CAL | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAL | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAL | CAD | HAD | 0.8° | 0.3° |
| CAA | CAL | CAE | HAE | 0.5° | 0.0° |
| CAF | CAD | CAL | HAD | 180.0° | 179.7° |
| CAF | CAD | CAL | CAE | 1.8° | 0.1° |
| CAD | CAF | CAN | HAF | 180.0° | 179.9° |
| CAD | CAF | CAN | CAG | 7.4° | 0.0° |
| CAD | CAF | CAN | CAP | 173.3° | 179.9° |
| CAD | CAL | CAE | CAG | 1.5° | 0.0° |
| CAL | CAD | CAF | CAN | 2.6° | 0.1° |
| CAD | CAL | CAA | HAA | 89.5° | 90.0° |
| CAD | CAL | CAA | HAAA | 150.5° | 150.1° |
| CAD | CAL | CAA | HAAB | 30.5° | 30.0° |
| CAD | CAL | CAE | HAE | 178.5° | 180.0° |
| CAL | CAD | CAF | HAF | 177.4° | 180.0° |
| CAG | CAE | CAL | HAE | 180.0° | 179.9° |
| CAE | CAG | CAN | CAF | 7.9° | 0.0° |
| CAE | CAG | CAN | HAG | 180.0° | 180.0° |
| CAE | CAG | CAN | CAP | 172.9° | 179.9° |
| CAL | CAE | CAG | CAN | 3.4° | 0.0° |
| CAE | CAL | CAA | HAA | 89.5° | 90.0° |
| CAE | CAL | CAA | HAAA | 30.5° | 30.0° |
| CAE | CAL | CAA | HAAB | 150.5° | 150.0° |
| CAE | CAL | CAD | HAD | 178.2° | 179.7° |
| CAL | CAE | CAG | HAG | 176.7° | 180.0° |
| CAF | CAN | CAG | CAP | 165.1° | 179.9° |
| CAF | CAN | CAP | CAH | 126.3° | 50.0° |
| CAN | CAF | CAD | HAD | 177.4° | 179.7° |
| CAF | CAN | CAG | HAG | 172.2° | 180.0° |
| CAG | CAN | CAP | CAH | 39.3° | 129.9° |
| CAN | CAG | CAE | HAE | 176.7° | 180.0° |
| CAG | CAN | CAF | HAF | 172.6° | 180.0° |
| NAK | CAH | CAP | HAH | 180.0° | 180.0° |
| NAK | CAH | CAP | CAN | 175.7° | 180.0° |
| CAP | CAH | NAK | HNAK | 176.6° | 180.0° |
| CAP | CAN | CAF | HAF | 6.7° | 0.0° |
| CAP | CAN | CAG | HAG | 7.1° | 0.1° |
| CAN | CAP | CAH | HAH | 4.2° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAD | CAD | CAF | HAF | 2.7° | 0.3° |
| HAE | CAE | CAG | HAG | 3.3° | 0.0° |
| HAH | CAH | NAK | HNAK | 3.4° | 0.0° |
