IRG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| CAP | C2 | sing | 1.48Å | 1.40Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | CAH | doub | 1.40Å | 1.41Å | Aromatic |
| NAN | C6 | sing | 1.38Å | 1.36Å | |
| CAO | NAA | sing | 1.39Å | 1.34Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.41Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAP | CAF | sing | 1.39Å | 1.42Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | CAG | sing | 1.36Å | 1.40Å | Aromatic |
| CAG | CAO | doub | 1.40Å | 1.41Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | CAU | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | CAU | sing | 1.53Å | 1.55Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAU | NAN | sing | 1.47Å | 1.46Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 123.0° | 121.4° |
| N1 | C6 | C5 | 118.1° | 118.4° |
| N1 | C6 | NAN | 121.2° | 120.8° |
| N1 | C2 | CAP | 119.1° | 118.6° |
| N1 | C2 | N3 | 118.7° | 122.7° |
| CAP | C2 | N3 | 122.0° | 118.7° |
| C2 | CAP | CAE | 118.9° | 120.1° |
| C2 | CAP | CAF | 123.1° | 120.2° |
| C2 | N3 | C4 | 120.9° | 120.5° |
| N3 | C4 | C5 | 120.7° | 118.8° |
| N3 | C4 | CAI | 120.7° | 121.8° |
| C5 | C4 | CAI | 118.6° | 119.4° |
| C4 | C5 | C6 | 118.4° | 118.2° |
| C4 | C5 | CAH | 119.9° | 119.9° |
| C4 | CAI | CAO | 121.6° | 119.4° |
| C4 | CAI | HAI | 119.2° | 120.3° |
| C6 | C5 | CAH | 121.5° | 121.9° |
| C5 | C6 | NAN | 120.6° | 120.8° |
| C5 | CAH | CAG | 121.8° | 119.8° |
| C5 | CAH | HAH | 119.1° | 120.1° |
| C6 | NAN | CAU | 120.2° | 120.0° |
| C6 | NAN | HNAN | 106.7° | 120.0° |
| CAO | NAA | HNAA | 109.5° | 120.0° |
| CAO | NAA | HNAB | 109.5° | 120.0° |
| NAA | CAO | CAG | 120.1° | 119.6° |
| NAA | CAO | CAI | 119.5° | 119.7° |
| HNAA | NAA | HNAB | 109.5° | 120.0° |
| CAC | CAB | CAD | 118.7° | 120.3° |
| CAC | CAB | HAB | 120.7° | 119.9° |
| CAB | CAC | CAE | 120.7° | 120.2° |
| CAB | CAC | HAC | 119.6° | 119.9° |
| CAD | CAB | HAB | 120.6° | 119.9° |
| CAB | CAD | CAF | 120.4° | 120.1° |
| CAB | CAD | HAD | 119.8° | 120.0° |
| CAE | CAC | HAC | 119.6° | 120.0° |
| CAC | CAE | CAP | 121.7° | 119.8° |
| CAC | CAE | HAE | 119.1° | 120.1° |
| CAF | CAD | HAD | 119.8° | 119.9° |
| CAD | CAF | CAP | 120.5° | 119.9° |
| CAD | CAF | HAF | 119.7° | 120.1° |
| CAP | CAE | HAE | 119.1° | 120.1° |
| CAE | CAP | CAF | 117.9° | 119.7° |
| CAP | CAF | HAF | 119.8° | 120.0° |
| CAH | CAG | CAO | 117.6° | 120.8° |
| CAH | CAG | HAG | 121.2° | 119.6° |
| CAG | CAH | HAH | 119.1° | 120.1° |
| CAO | CAG | HAG | 121.2° | 119.6° |
| CAG | CAO | CAI | 120.4° | 120.7° |
| CAO | CAI | HAI | 119.2° | 120.3° |
| CAK | CAJ | CAU | 61.2° | 60.0° |
| CAK | CAJ | HAJ | 119.8° | 117.5° |
| CAK | CAJ | HAJA | 119.8° | 117.5° |
| CAJ | CAK | CAU | 59.7° | 60.0° |
| CAJ | CAK | HAK | 120.0° | 117.5° |
| CAJ | CAK | HAKA | 120.0° | 117.5° |
| CAU | CAJ | HAJ | 119.8° | 117.5° |
| CAU | CAJ | HAJA | 119.8° | 117.5° |
| CAJ | CAU | CAK | 59.1° | 60.0° |
| CAJ | CAU | NAN | 114.1° | 117.5° |
| CAJ | CAU | HAU | 117.9° | 117.5° |
| HAJ | CAJ | HAJA | 109.5° | 115.5° |
| CAU | CAK | HAK | 120.1° | 117.5° |
| CAU | CAK | HAKA | 120.1° | 117.4° |
| CAK | CAU | NAN | 114.6° | 117.5° |
| CAK | CAU | HAU | 117.5° | 117.6° |
| HAK | CAK | HAKA | 109.5° | 115.6° |
| CAU | NAN | HNAN | 106.7° | 120.0° |
| NAN | CAU | HAU | 119.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | CAP | 178.3° | 180.0° |
| C6 | N1 | C2 | N3 | 1.6° | 0.0° |
| N1 | C6 | C5 | C4 | 3.5° | 0.0° |
| N1 | C6 | C5 | NAN | 177.2° | 180.0° |
| N1 | C6 | C5 | CAH | 179.4° | 180.0° |
| N1 | C6 | NAN | CAU | 4.5° | 0.1° |
| N1 | C6 | NAN | HNAN | 117.0° | 180.0° |
| N1 | C2 | CAP | N3 | 176.6° | 180.0° |
| N1 | C2 | N3 | C4 | 1.6° | 0.0° |
| C2 | N1 | C6 | C5 | 2.6° | 0.0° |
| C2 | N1 | C6 | NAN | 179.8° | 180.0° |
| N1 | C2 | CAP | CAE | 0.5° | 180.0° |
| N1 | C2 | CAP | CAF | 177.1° | 0.3° |
| CAP | C2 | N3 | C4 | 178.2° | 180.0° |
| C2 | CAP | CAE | CAC | 177.2° | 180.0° |
| C2 | CAP | CAF | CAD | 176.6° | 179.7° |
| C2 | CAP | CAE | CAF | 176.8° | 179.8° |
| C2 | CAP | CAE | HAE | 2.8° | 0.1° |
| C2 | CAP | CAF | HAF | 3.4° | 0.3° |
| C2 | N3 | C4 | C5 | 2.6° | 0.0° |
| C2 | N3 | C4 | CAI | 177.6° | 179.9° |
| N3 | C2 | CAP | CAE | 176.1° | 0.1° |
| N3 | C2 | CAP | CAF | 0.5° | 179.7° |
| N3 | C4 | C5 | CAI | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 3.5° | 0.0° |
| N3 | C4 | C5 | CAH | 179.6° | 180.0° |
| N3 | C4 | CAI | CAO | 178.4° | 180.0° |
| N3 | C4 | CAI | HAI | 1.6° | 0.1° |
| C4 | C5 | C6 | CAH | 175.9° | 180.0° |
| C4 | C5 | C6 | NAN | 179.3° | 180.0° |
| C4 | C5 | CAH | CAG | 1.8° | 0.0° |
| C4 | C5 | CAH | HAH | 178.2° | 179.9° |
| C5 | C4 | CAI | CAO | 1.4° | 0.1° |
| C5 | C4 | CAI | HAI | 178.6° | 180.0° |
| CAI | C4 | C5 | C6 | 176.7° | 179.9° |
| CAI | C4 | C5 | CAH | 0.7° | 0.1° |
| C4 | CAI | CAO | NAA | 178.4° | 180.0° |
| C4 | CAI | CAO | CAG | 2.3° | 0.1° |
| C4 | CAI | CAO | HAI | 180.0° | 179.9° |
| C6 | C5 | CAH | CAG | 177.7° | 179.9° |
| C6 | C5 | CAH | HAH | 2.3° | 0.1° |
| C5 | C6 | NAN | CAU | 178.4° | 180.0° |
| C5 | C6 | NAN | HNAN | 60.1° | 0.1° |
| CAH | C5 | C6 | NAN | 3.4° | 0.0° |
| C5 | CAH | CAG | HAH | 180.0° | 180.0° |
| C5 | CAH | CAG | CAO | 0.9° | 0.0° |
| C5 | CAH | CAG | HAG | 179.1° | 180.0° |
| C6 | NAN | CAU | CAJ | 91.3° | 155.0° |
| C6 | NAN | CAU | CAK | 156.9° | 136.4° |
| C6 | NAN | CAU | HNAN | 121.5° | 179.9° |
| C6 | NAN | CAU | HAU | 55.9° | 9.4° |
| CAO | NAA | HNAA | HNAB | 120.0° | 179.9° |
| NAA | CAO | CAG | CAH | 179.6° | 180.0° |
| NAA | CAO | CAG | CAI | 179.3° | 180.0° |
| NAA | CAO | CAG | HAG | 0.4° | 0.0° |
| NAA | CAO | CAI | HAI | 1.6° | 0.1° |
| HNAA | NAA | CAO | CAG | 180.0° | 0.1° |
| HNAA | NAA | CAO | CAI | 0.8° | 179.9° |
| HNAB | NAA | CAO | CAG | 60.0° | 180.0° |
| HNAB | NAA | CAO | CAI | 119.2° | 0.0° |
| CAC | CAB | CAD | HAB | 180.0° | 179.7° |
| CAB | CAC | CAE | HAC | 180.0° | 179.9° |
| CAC | CAB | CAD | CAF | 0.5° | 0.3° |
| CAC | CAB | CAD | HAD | 179.5° | 179.7° |
| CAB | CAC | CAE | CAP | 0.4° | 0.0° |
| CAB | CAC | CAE | HAE | 179.6° | 179.9° |
| CAD | CAB | CAC | CAE | 0.0° | 0.0° |
| CAD | CAB | CAC | HAC | 180.0° | 180.0° |
| CAB | CAD | CAF | HAD | 180.0° | 180.0° |
| CAB | CAD | CAF | CAP | 0.5° | 0.6° |
| CAB | CAD | CAF | HAF | 179.5° | 180.0° |
| HAB | CAB | CAC | CAE | 180.0° | 179.7° |
| HAB | CAB | CAC | HAC | 0.0° | 0.4° |
| HAB | CAB | CAD | CAF | 179.5° | 180.0° |
| HAB | CAB | CAD | HAD | 0.5° | 0.0° |
| CAC | CAE | CAP | HAE | 180.0° | 179.9° |
| CAC | CAE | CAP | CAF | 0.4° | 0.2° |
| HAC | CAC | CAE | CAP | 179.6° | 179.9° |
| HAC | CAC | CAE | HAE | 0.4° | 0.0° |
| CAD | CAF | CAP | CAE | 0.0° | 0.5° |
| CAD | CAF | CAP | HAF | 180.0° | 179.4° |
| HAD | CAD | CAF | CAP | 179.5° | 179.4° |
| HAD | CAD | CAF | HAF | 0.5° | 0.0° |
| CAE | CAP | CAF | HAF | 180.0° | 180.0° |
| HAE | CAE | CAP | CAF | 179.6° | 179.7° |
| CAH | CAG | CAO | HAG | 180.0° | 180.0° |
| CAH | CAG | CAO | CAI | 1.1° | 0.1° |
| CAO | CAG | CAH | HAH | 179.1° | 179.9° |
| CAG | CAO | CAI | HAI | 177.7° | 180.0° |
| HAG | CAG | CAH | HAH | 0.9° | 0.0° |
| HAG | CAG | CAO | CAI | 178.9° | 180.0° |
| CAK | CAJ | CAU | HAJ | 109.8° | 107.5° |
| CAK | CAJ | CAU | HAJA | 109.8° | 107.5° |
| CAK | CAJ | HAJ | HAJA | 144.1° | 145.7° |
| CAJ | CAK | CAU | HAK | 109.4° | 107.5° |
| CAJ | CAK | CAU | HAKA | 109.4° | 107.5° |
| CAJ | CAK | HAK | HAKA | 144.9° | 145.7° |
| CAJ | CAK | CAU | NAN | 104.5° | 107.5° |
| CAJ | CAK | CAU | HAU | 107.7° | 107.5° |
| CAU | CAJ | HAJ | HAJA | 144.1° | 145.7° |
| CAJ | CAU | NAN | HAU | 147.2° | 145.7° |
| CAJ | CAU | NAN | HNAN | 147.2° | 25.0° |
| HAJ | CAJ | CAK | HAK | 140.8° | 145.0° |
| HAJ | CAJ | CAK | HAKA | 0.4° | 0.1° |
| HAJ | CAJ | CAU | NAN | 144.9° | 145.0° |
| HAJ | CAJ | CAU | HAU | 2.9° | 0.0° |
| HAJA | CAJ | CAK | HAK | 0.4° | 0.0° |
| HAJA | CAJ | CAK | HAKA | 140.8° | 145.1° |
| HAJA | CAJ | CAU | NAN | 4.5° | 0.1° |
| HAJA | CAJ | CAU | HAU | 143.3° | 144.9° |
| CAU | CAK | HAK | HAKA | 144.9° | 145.7° |
| CAK | CAU | NAN | HAU | 147.2° | 145.7° |
| CAK | CAU | NAN | HNAN | 81.6° | 43.6° |
| HAK | CAK | CAU | NAN | 4.9° | 0.0° |
| HAK | CAK | CAU | HAU | 142.9° | 145.0° |
| HAKA | CAK | CAU | NAN | 146.2° | 145.0° |
| HAKA | CAK | CAU | HAU | 1.7° | 0.0° |
| HNAN | NAN | CAU | HAU | 65.6° | 170.7° |
