CIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.39Å | |
| C02 | C03 | sing | 1.39Å | 1.44Å | Aromatic |
| C02 | N08 | doub | 1.33Å | 1.36Å | Aromatic |
| C03 | N04 | doub | 1.32Å | 1.36Å | Aromatic |
| N04 | C05 | sing | 1.32Å | 1.35Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | CL1 | sing | 1.74Å | 1.71Å | |
| C06 | N08 | sing | 1.32Å | 1.36Å | Aromatic |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 120.9° | 120.1° |
| N01 | C02 | N08 | 118.5° | 120.1° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C03 | C02 | N08 | 120.7° | 119.8° |
| C02 | C03 | N04 | 113.8° | 119.9° |
| C02 | C03 | H03 | 123.1° | 120.0° |
| C02 | N08 | C06 | 120.5° | 119.9° |
| C03 | N04 | C05 | 127.7° | 120.1° |
| N04 | C03 | H03 | 123.1° | 120.1° |
| N04 | C05 | C06 | 115.7° | 120.2° |
| N04 | C05 | H05 | 122.2° | 119.9° |
| C05 | C06 | CL1 | 117.6° | 120.0° |
| C05 | C06 | N08 | 121.7° | 120.1° |
| C06 | C05 | H05 | 122.2° | 119.9° |
| CL1 | C06 | N08 | 120.7° | 119.9° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N08 | 179.5° | 179.7° |
| N01 | C02 | C03 | N04 | 179.7° | 180.0° |
| N01 | C02 | N08 | C06 | 180.0° | 179.7° |
| C02 | N01 | H011 | H012 | 120.0° | 179.6° |
| N01 | C02 | C03 | H03 | 0.3° | 0.1° |
| C02 | C03 | N04 | H03 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 0.1° | 0.0° |
| C03 | C02 | N08 | C06 | 0.5° | 0.6° |
| C03 | C02 | N01 | H011 | 179.5° | 0.1° |
| C03 | C02 | N01 | H012 | 60.5° | 179.7° |
| N08 | C02 | C03 | N04 | 0.1° | 0.3° |
| C02 | N08 | C06 | C05 | 0.7° | 0.6° |
| C02 | N08 | C06 | CL1 | 179.7° | 179.7° |
| N08 | C02 | N01 | H011 | 0.0° | 179.8° |
| N08 | C02 | N01 | H012 | 120.0° | 0.6° |
| N08 | C02 | C03 | H03 | 179.8° | 179.8° |
| C03 | N04 | C05 | C06 | 0.3° | 0.0° |
| C03 | N04 | C05 | H05 | 179.7° | 179.9° |
| N04 | C05 | C06 | H05 | 180.0° | 180.0° |
| N04 | C05 | C06 | CL1 | 179.6° | 180.0° |
| N04 | C05 | C06 | N08 | 0.6° | 0.3° |
| C05 | N04 | C03 | H03 | 179.9° | 179.9° |
| C05 | C06 | CL1 | N08 | 179.0° | 179.7° |
| CL1 | C06 | C05 | H05 | 0.4° | 0.0° |
| N08 | C06 | C05 | H05 | 179.4° | 179.6° |
