IT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | N | sing | 1.47Å | 1.40Å | |
| N | CAE | sing | 1.47Å | 1.41Å | |
| N | CAH | sing | 1.35Å | 1.41Å | |
| CAH | SAA | sing | 1.76Å | 1.74Å | |
| SAA | HSAA | sing | 1.41Å | 1.30Å | |
| SAB | CAH | doub | 1.71Å | 1.77Å | |
| OAG | CAC | sing | 1.43Å | 1.40Å | |
| CAC | CAE | sing | 1.53Å | 1.48Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAD | OAG | sing | 1.43Å | 1.40Å | |
| CAD | CAF | sing | 1.53Å | 1.47Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | N | CAE | 116.0° | 118.1° |
| CAF | N | CAH | 117.3° | 121.0° |
| N | CAF | CAD | 111.4° | 108.3° |
| N | CAF | HAF | 108.8° | 109.7° |
| N | CAF | HAFA | 108.8° | 109.7° |
| CAE | N | CAH | 116.4° | 120.9° |
| N | CAE | CAC | 112.5° | 108.3° |
| N | CAE | HAE | 108.5° | 109.7° |
| N | CAE | HAEA | 108.5° | 109.7° |
| N | CAH | SAA | 119.8° | 120.0° |
| N | CAH | SAB | 118.8° | 120.0° |
| CAH | SAA | HSAA | 102.0° | 100.0° |
| SAA | CAH | SAB | 115.0° | 120.0° |
| OAG | CAC | CAE | 112.4° | 109.3° |
| OAG | CAC | HAC | 108.5° | 109.5° |
| OAG | CAC | HACA | 108.5° | 109.5° |
| CAC | OAG | CAD | 118.1° | 113.9° |
| CAE | CAC | HAC | 108.5° | 109.5° |
| CAE | CAC | HACA | 108.5° | 109.6° |
| CAC | CAE | HAE | 108.5° | 109.7° |
| CAC | CAE | HAEA | 108.5° | 109.7° |
| HAC | CAC | HACA | 110.4° | 109.5° |
| OAG | CAD | CAF | 111.8° | 109.0° |
| OAG | CAD | HAD | 108.7° | 109.5° |
| OAG | CAD | HADA | 108.7° | 109.5° |
| CAF | CAD | HAD | 108.7° | 110.1° |
| CAF | CAD | HADA | 108.7° | 109.2° |
| CAD | CAF | HAF | 108.8° | 109.6° |
| CAD | CAF | HAFA | 108.8° | 109.7° |
| HAD | CAD | HADA | 110.2° | 109.5° |
| HAE | CAE | HAEA | 110.4° | 109.7° |
| HAF | CAF | HAFA | 110.1° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | N | CAE | CAH | 144.3° | 179.8° |
| CAF | N | CAH | SAA | 167.3° | 0.3° |
| CAF | N | CAH | SAB | 42.1° | 179.8° |
| CAF | N | CAE | CAC | 49.1° | 50.3° |
| N | CAF | CAD | OAG | 48.9° | 52.7° |
| N | CAF | CAD | HAF | 120.0° | 119.7° |
| N | CAF | CAD | HAFA | 120.0° | 119.7° |
| N | CAF | CAD | HAD | 71.1° | 67.4° |
| N | CAF | CAD | HADA | 168.9° | 172.3° |
| CAF | N | CAE | HAE | 169.1° | 69.4° |
| CAF | N | CAE | HAEA | 70.9° | 170.0° |
| N | CAF | HAF | HAFA | 119.2° | 120.6° |
| CAE | N | CAH | SAA | 23.5° | 180.0° |
| CAE | N | CAH | SAB | 174.1° | 0.0° |
| N | CAE | CAC | OAG | 43.3° | 52.3° |
| N | CAE | CAC | HAE | 120.0° | 119.7° |
| N | CAE | CAC | HAEA | 120.0° | 119.8° |
| N | CAE | CAC | HAC | 163.3° | 172.2° |
| N | CAE | CAC | HACA | 76.7° | 67.7° |
| CAE | N | CAF | CAD | 51.8° | 50.6° |
| N | CAE | HAE | HAEA | 118.8° | 120.6° |
| CAE | N | CAF | HAF | 68.2° | 170.2° |
| CAE | N | CAF | HAFA | 171.7° | 69.1° |
| N | CAH | SAA | SAB | 151.6° | 180.0° |
| N | CAH | SAA | HSAA | 151.6° | 180.0° |
| CAH | N | CAE | CAC | 166.7° | 129.5° |
| CAH | N | CAF | CAD | 164.3° | 129.2° |
| CAH | N | CAE | HAE | 46.7° | 110.9° |
| CAH | N | CAE | HAEA | 73.4° | 9.7° |
| CAH | N | CAF | HAF | 75.7° | 9.6° |
| CAH | N | CAF | HAFA | 44.3° | 111.1° |
| HSAA | SAA | CAH | SAB | 0.0° | 0.0° |
| OAG | CAC | CAE | HAC | 120.0° | 119.9° |
| OAG | CAC | CAE | HACA | 120.0° | 120.0° |
| OAG | CAC | HAC | HACA | 118.8° | 120.1° |
| CAC | OAG | CAD | CAF | 48.1° | 63.1° |
| CAC | OAG | CAD | HAD | 71.9° | 57.4° |
| CAC | OAG | CAD | HADA | 168.1° | 177.5° |
| OAG | CAC | CAE | HAE | 163.3° | 67.4° |
| OAG | CAC | CAE | HAEA | 76.7° | 172.0° |
| CAE | CAC | HAC | HACA | 118.8° | 120.1° |
| CAE | CAC | OAG | CAD | 45.2° | 62.9° |
| CAC | CAE | HAE | HAEA | 118.8° | 120.6° |
| HAC | CAC | OAG | CAD | 165.2° | 177.1° |
| HAC | CAC | CAE | HAE | 76.7° | 52.5° |
| HAC | CAC | CAE | HAEA | 43.3° | 68.1° |
| HACA | CAC | OAG | CAD | 74.8° | 57.1° |
| HACA | CAC | CAE | HAE | 43.3° | 172.6° |
| HACA | CAC | CAE | HAEA | 163.3° | 52.0° |
| OAG | CAD | CAF | HAD | 120.0° | 120.1° |
| OAG | CAD | CAF | HADA | 120.0° | 119.6° |
| OAG | CAD | HAD | HADA | 119.1° | 120.1° |
| OAG | CAD | CAF | HAF | 71.1° | 172.4° |
| OAG | CAD | CAF | HAFA | 168.9° | 67.0° |
| CAF | CAD | HAD | HADA | 119.0° | 120.1° |
| CAD | CAF | HAF | HAFA | 119.2° | 120.5° |
| HAD | CAD | CAF | HAF | 168.9° | 52.3° |
| HAD | CAD | CAF | HAFA | 48.9° | 172.8° |
| HADA | CAD | CAF | HAF | 48.9° | 68.0° |
| HADA | CAD | CAF | HAFA | 71.1° | 52.6° |
