IT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| N02 | C03 | sing | 1.38Å | 1.44Å | |
| C03 | N13 | doub | 1.33Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.54Å | Aromatic |
| C04 | C09 | doub | 1.41Å | 1.35Å | Aromatic |
| C04 | N05 | sing | 1.36Å | 1.34Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.35Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.35Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.45Å | |
| N07 | C09 | sing | 1.37Å | 1.33Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.49Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.45Å | Aromatic |
| C11 | CL12 | sing | 1.74Å | 1.78Å | |
| C11 | N13 | sing | 1.32Å | 1.45Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.6° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C01 | N02 | H021 | 106.6° | 120.0° |
| N02 | C03 | N13 | 123.8° | 120.8° |
| N02 | C03 | C04 | 118.2° | 120.8° |
| C03 | N02 | H021 | 106.6° | 120.0° |
| N13 | C03 | C04 | 118.1° | 118.4° |
| C03 | N13 | C11 | 120.0° | 121.2° |
| C03 | C04 | C09 | 120.8° | 118.2° |
| C03 | C04 | N05 | 132.3° | 134.7° |
| C09 | C04 | N05 | 106.8° | 107.1° |
| C04 | C09 | N07 | 109.8° | 106.0° |
| C04 | C09 | N10 | 121.2° | 119.1° |
| C04 | N05 | C06 | 107.7° | 109.5° |
| N05 | C06 | N07 | 108.7° | 109.9° |
| N05 | C06 | H061 | 125.6° | 125.0° |
| C06 | N07 | C08 | 128.5° | 126.3° |
| C06 | N07 | C09 | 106.9° | 107.5° |
| N07 | C06 | H061 | 125.7° | 125.0° |
| C08 | N07 | C09 | 124.6° | 126.3° |
| N07 | C08 | H082 | 109.5° | 109.5° |
| N07 | C08 | H081 | 109.4° | 109.5° |
| N07 | C08 | H083 | 109.5° | 109.5° |
| N07 | C09 | N10 | 129.0° | 134.9° |
| C09 | N10 | C11 | 118.5° | 120.7° |
| N10 | C11 | CL12 | 114.7° | 118.8° |
| N10 | C11 | N13 | 121.3° | 122.4° |
| CL12 | C11 | N13 | 123.9° | 118.8° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 121.5° | 180.0° |
| C01 | N02 | C03 | N13 | 1.4° | 0.0° |
| C01 | N02 | C03 | C04 | 178.6° | 179.7° |
| N02 | C01 | H012 | H013 | 120.0° | 120.1° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C03 | N13 | C04 | 180.0° | 179.7° |
| N02 | C03 | C04 | C09 | 179.6° | 179.8° |
| N02 | C03 | C04 | N05 | 0.2° | 0.3° |
| N02 | C03 | N13 | C11 | 179.9° | 179.7° |
| C03 | N02 | C01 | H012 | 180.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.1° |
| C03 | N02 | C01 | H011 | 60.0° | 180.0° |
| N13 | C03 | C04 | C09 | 0.4° | 0.1° |
| N13 | C03 | C04 | N05 | 179.8° | 180.0° |
| C03 | N13 | C11 | N10 | 0.1° | 0.0° |
| C03 | N13 | C11 | CL12 | 179.8° | 180.0° |
| N13 | C03 | N02 | H021 | 120.1° | 179.9° |
| C03 | C04 | C09 | N05 | 179.6° | 179.9° |
| C03 | C04 | N05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C09 | N07 | 179.9° | 180.0° |
| C03 | C04 | C09 | N10 | 0.4° | 0.1° |
| C04 | C03 | N13 | C11 | 0.1° | 0.0° |
| C04 | C03 | N02 | H021 | 59.9° | 0.3° |
| C09 | C04 | N05 | C06 | 0.4° | 0.1° |
| C04 | C09 | N07 | C06 | 0.2° | 0.1° |
| C04 | C09 | N07 | C08 | 179.9° | 180.0° |
| C04 | C09 | N07 | N10 | 179.6° | 179.9° |
| C04 | C09 | N10 | C11 | 0.2° | 0.1° |
| C04 | N05 | C06 | N07 | 0.2° | 0.0° |
| N05 | C04 | C09 | N07 | 0.4° | 0.1° |
| N05 | C04 | C09 | N10 | 180.0° | 180.0° |
| C04 | N05 | C06 | H061 | 179.7° | 180.0° |
| N05 | C06 | N07 | H061 | 180.0° | 180.0° |
| N05 | C06 | N07 | C08 | 179.8° | 180.0° |
| N05 | C06 | N07 | C09 | 0.0° | 0.0° |
| C06 | N07 | C08 | C09 | 179.8° | 180.0° |
| C06 | N07 | C09 | N10 | 179.8° | 179.9° |
| C06 | N07 | C08 | H082 | 180.0° | 90.0° |
| C06 | N07 | C08 | H081 | 60.0° | 150.0° |
| C06 | N07 | C08 | H083 | 60.0° | 30.1° |
| C08 | N07 | C09 | N10 | 0.4° | 0.1° |
| C08 | N07 | C06 | H061 | 0.2° | 0.0° |
| N07 | C08 | H082 | H081 | 120.0° | 120.0° |
| N07 | C08 | H082 | H083 | 120.0° | 120.0° |
| N07 | C08 | H081 | H083 | 120.0° | 120.0° |
| N07 | C09 | N10 | C11 | 179.8° | 179.9° |
| C09 | N07 | C06 | H061 | 180.0° | 180.0° |
| C09 | N07 | C08 | H082 | 0.2° | 90.0° |
| C09 | N07 | C08 | H081 | 120.2° | 30.0° |
| C09 | N07 | C08 | H083 | 119.8° | 150.0° |
| C09 | N10 | C11 | CL12 | 179.8° | 180.0° |
| C09 | N10 | C11 | N13 | 0.0° | 0.0° |
| N10 | C11 | CL12 | N13 | 179.8° | 180.0° |
| H012 | C01 | H013 | H011 | 120.0° | 119.9° |
| H012 | C01 | N02 | H021 | 58.5° | 119.9° |
| H013 | C01 | N02 | H021 | 61.6° | 120.0° |
| H011 | C01 | N02 | H021 | 178.5° | 0.0° |
| H082 | C08 | H081 | H083 | 120.0° | 120.0° |
