ITJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C02 | N05 | doub | 1.30Å | 1.33Å | Aromatic |
| C03 | C07 | doub | 1.41Å | 1.36Å | Aromatic |
| C03 | N04 | sing | 1.34Å | 1.49Å | Aromatic |
| N04 | C12 | doub | 1.31Å | 1.45Å | Aromatic |
| N05 | N06 | sing | 1.40Å | 1.40Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.53Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.44Å | |
| C08 | N11 | doub | 1.33Å | 1.42Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| N11 | C12 | sing | 1.32Å | 1.43Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.76Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 125.1° | 125.7° |
| C01 | C02 | N05 | 128.6° | 125.6° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C03 | C02 | N05 | 106.3° | 108.8° |
| C02 | C03 | C07 | 109.3° | 106.9° |
| C02 | C03 | N04 | 129.6° | 134.3° |
| C02 | N05 | N06 | 109.8° | 109.6° |
| C07 | C03 | N04 | 121.1° | 118.7° |
| C03 | C07 | N06 | 108.0° | 106.7° |
| C03 | C07 | C08 | 120.2° | 118.4° |
| C03 | N04 | C12 | 118.0° | 120.5° |
| N04 | C12 | N11 | 121.7° | 122.5° |
| N04 | C12 | CL13 | 117.0° | 118.7° |
| N05 | N06 | C07 | 106.6° | 108.0° |
| N05 | N06 | H061 | 126.7° | 126.0° |
| N06 | C07 | C08 | 131.9° | 134.8° |
| C07 | N06 | H061 | 126.7° | 126.0° |
| C07 | C08 | N09 | 120.8° | 120.8° |
| C07 | C08 | N11 | 119.0° | 118.6° |
| N09 | C08 | N11 | 120.2° | 120.7° |
| C08 | N09 | C10 | 121.3° | 120.0° |
| C08 | N09 | H091 | 106.4° | 120.0° |
| C08 | N11 | C12 | 120.0° | 121.2° |
| N09 | C10 | H102 | 109.5° | 109.5° |
| N09 | C10 | H103 | 109.5° | 109.4° |
| N09 | C10 | H101 | 109.5° | 109.4° |
| C10 | N09 | H091 | 106.4° | 120.0° |
| N11 | C12 | CL13 | 121.3° | 118.7° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N05 | 179.7° | 179.8° |
| C01 | C02 | C03 | C07 | 180.0° | 180.0° |
| C01 | C02 | C03 | N04 | 0.9° | 0.1° |
| C01 | C02 | N05 | N06 | 179.9° | 179.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C03 | C07 | N04 | 179.2° | 180.0° |
| C02 | C03 | N04 | C12 | 180.0° | 180.0° |
| C03 | C02 | N05 | N06 | 0.1° | 0.4° |
| C02 | C03 | C07 | N06 | 0.3° | 0.0° |
| C02 | C03 | C07 | C08 | 180.0° | 180.0° |
| C03 | C02 | C01 | H012 | 179.7° | 90.0° |
| C03 | C02 | C01 | H013 | 59.7° | 150.0° |
| C03 | C02 | C01 | H011 | 60.3° | 30.0° |
| N05 | C02 | C03 | C07 | 0.3° | 0.2° |
| N05 | C02 | C03 | N04 | 179.3° | 179.7° |
| C02 | N05 | N06 | C07 | 0.0° | 0.4° |
| N05 | C02 | C01 | H012 | 0.0° | 90.3° |
| N05 | C02 | C01 | H013 | 120.0° | 29.7° |
| N05 | C02 | C01 | H011 | 120.0° | 149.7° |
| C02 | N05 | N06 | H061 | 179.9° | 180.0° |
| C07 | C03 | N04 | C12 | 1.1° | 0.0° |
| C03 | C07 | N06 | N05 | 0.2° | 0.2° |
| C03 | C07 | N06 | C08 | 179.6° | 179.9° |
| C03 | C07 | C08 | N09 | 179.7° | 179.9° |
| C03 | C07 | C08 | N11 | 0.3° | 0.0° |
| C03 | C07 | N06 | H061 | 179.8° | 179.9° |
| N04 | C03 | C07 | N06 | 179.5° | 180.0° |
| N04 | C03 | C07 | C08 | 0.8° | 0.0° |
| C03 | N04 | C12 | N11 | 0.8° | 0.0° |
| C03 | N04 | C12 | CL13 | 179.5° | 180.0° |
| N04 | C12 | N11 | C08 | 0.3° | 0.0° |
| N04 | C12 | N11 | CL13 | 179.7° | 180.0° |
| N05 | N06 | C07 | H061 | 180.0° | 179.6° |
| N05 | N06 | C07 | C08 | 179.9° | 179.7° |
| N06 | C07 | C08 | N09 | 0.1° | 0.1° |
| N06 | C07 | C08 | N11 | 179.9° | 180.0° |
| C07 | C08 | N09 | N11 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 179.2° | 180.0° |
| C07 | C08 | N11 | C12 | 0.0° | 0.0° |
| C08 | C07 | N06 | H061 | 0.1° | 0.1° |
| C07 | C08 | N09 | H091 | 59.1° | 0.1° |
| C08 | N09 | C10 | H091 | 121.7° | 179.9° |
| N09 | C08 | N11 | C12 | 180.0° | 180.0° |
| C08 | N09 | C10 | H102 | 180.0° | 180.0° |
| C08 | N09 | C10 | H103 | 60.0° | 60.0° |
| C08 | N09 | C10 | H101 | 60.0° | 60.0° |
| N11 | C08 | N09 | C10 | 0.8° | 0.1° |
| C08 | N11 | C12 | CL13 | 180.0° | 180.0° |
| N11 | C08 | N09 | H091 | 120.9° | 180.0° |
| N09 | C10 | H102 | H103 | 120.0° | 119.9° |
| N09 | C10 | H102 | H101 | 120.0° | 120.0° |
| N09 | C10 | H103 | H101 | 120.0° | 120.0° |
| H102 | C10 | H103 | H101 | 120.0° | 120.1° |
| H102 | C10 | N09 | H091 | 58.3° | 0.1° |
| H103 | C10 | N09 | H091 | 178.3° | 120.0° |
| H101 | C10 | N09 | H091 | 61.7° | 120.0° |
| H012 | C01 | H013 | H011 | 119.9° | 120.1° |
