IQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| N10 | C05 | sing | 1.33Å | 1.33Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.38Å | 1.45Å | |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C03 | sing | 1.48Å | 1.53Å | |
| C05 | N06 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | N04 | doub | 1.30Å | 1.25Å | |
| N06 | C07 | sing | 1.32Å | 1.33Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| N02 | H7 | sing | 0.97Å | 1.00Å | |
| N04 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C09 | C08 | 117.7° | 119.2° |
| C09 | N10 | C05 | 122.3° | 120.7° |
| N10 | C09 | H6 | 121.1° | 120.4° |
| C09 | C08 | C07 | 118.2° | 118.5° |
| C09 | C08 | H5 | 120.9° | 120.7° |
| C08 | C09 | H6 | 121.2° | 120.4° |
| N10 | C05 | C03 | 119.2° | 119.2° |
| N10 | C05 | N06 | 121.9° | 121.6° |
| C01 | N02 | C03 | 120.9° | 119.9° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H7 | 119.5° | 120.0° |
| N02 | C03 | C05 | 119.8° | 120.0° |
| N02 | C03 | N04 | 120.0° | 120.0° |
| C03 | N02 | H7 | 119.5° | 120.0° |
| C08 | C07 | N06 | 120.7° | 119.2° |
| C08 | C07 | H4 | 119.7° | 120.4° |
| C07 | C08 | H5 | 120.9° | 120.7° |
| C03 | C05 | N06 | 118.9° | 119.2° |
| C05 | C03 | N04 | 120.2° | 120.0° |
| C05 | N06 | C07 | 119.1° | 120.8° |
| C03 | N04 | H8 | 112.0° | 120.0° |
| N06 | C07 | H4 | 119.7° | 120.4° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C09 | C08 | H6 | 180.0° | 179.9° |
| N10 | C09 | C08 | C07 | 0.4° | 0.2° |
| C09 | N10 | C05 | C03 | 178.4° | 180.0° |
| C09 | N10 | C05 | N06 | 1.2° | 0.2° |
| N10 | C09 | C08 | H5 | 179.6° | 179.9° |
| C08 | C09 | N10 | C05 | 0.6° | 0.0° |
| C09 | C08 | C07 | H5 | 180.0° | 179.8° |
| C09 | C08 | C07 | N06 | 0.7° | 0.2° |
| C09 | C08 | C07 | H4 | 179.3° | 179.7° |
| N10 | C05 | C03 | N02 | 1.4° | 0.3° |
| N10 | C05 | C03 | N06 | 179.5° | 179.8° |
| N10 | C05 | C03 | N04 | 179.3° | 179.8° |
| N10 | C05 | N06 | C07 | 1.4° | 0.3° |
| C05 | N10 | C09 | H6 | 179.4° | 180.0° |
| C01 | N02 | C03 | H7 | 180.0° | 179.9° |
| C01 | N02 | C03 | C05 | 179.6° | 180.0° |
| C01 | N02 | C03 | N04 | 1.7° | 0.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C03 | C05 | N04 | 177.9° | 180.0° |
| N02 | C03 | C05 | N06 | 178.1° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.1° |
| N02 | C03 | N04 | H8 | 177.8° | 180.0° |
| C08 | C07 | N06 | C05 | 1.2° | 0.1° |
| C08 | C07 | N06 | H4 | 180.0° | 179.9° |
| C07 | C08 | C09 | H6 | 179.6° | 179.8° |
| C03 | C05 | N06 | C07 | 178.1° | 180.0° |
| C05 | C03 | N02 | H7 | 0.4° | 0.1° |
| C05 | C03 | N04 | H8 | 0.0° | 0.0° |
| N06 | C05 | C03 | N04 | 0.3° | 0.0° |
| C05 | N06 | C07 | H4 | 178.8° | 179.9° |
| N04 | C03 | N02 | H7 | 178.3° | 180.0° |
| N06 | C07 | C08 | H5 | 179.3° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | N02 | H7 | 0.0° | 0.0° |
| H2 | C01 | N02 | H7 | 120.0° | 119.9° |
| H3 | C01 | N02 | H7 | 120.0° | 120.0° |
| H4 | C07 | C08 | H5 | 0.7° | 0.1° |
| H5 | C08 | C09 | H6 | 0.4° | 0.0° |






