JH4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | doub | 1.39Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.31Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| N04 | C03 | doub | 1.33Å | 1.39Å | Aromatic |
| C07 | N08 | doub | 1.32Å | 1.33Å | Aromatic |
| C03 | N08 | sing | 1.33Å | 1.30Å | Aromatic |
| C03 | N02 | sing | 1.38Å | 1.34Å | |
| C01 | N02 | sing | 1.46Å | 1.35Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | N04 | 122.5° | 119.2° |
| C05 | C06 | C07 | 117.5° | 118.5° |
| C06 | C05 | H051 | 118.8° | 120.4° |
| C05 | C06 | H061 | 121.2° | 120.7° |
| C05 | N04 | C03 | 115.5° | 120.7° |
| N04 | C05 | H051 | 118.8° | 120.4° |
| C06 | C07 | N08 | 123.9° | 119.3° |
| C07 | C06 | H061 | 121.3° | 120.8° |
| C06 | C07 | H071 | 118.0° | 120.4° |
| N04 | C03 | N08 | 126.0° | 121.6° |
| N04 | C03 | N02 | 117.0° | 119.2° |
| C07 | N08 | C03 | 114.7° | 120.7° |
| N08 | C07 | H071 | 118.1° | 120.4° |
| N08 | C03 | N02 | 117.0° | 119.2° |
| C03 | N02 | C01 | 120.2° | 120.0° |
| C03 | N02 | H021 | 106.8° | 120.0° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C01 | N02 | H021 | 106.7° | 120.1° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | N04 | H051 | 180.0° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C06 | C05 | N04 | C03 | 0.3° | 0.1° |
| C05 | C06 | C07 | N08 | 0.1° | 0.1° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| N04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C05 | N04 | C03 | N08 | 1.1° | 0.1° |
| C05 | N04 | C03 | N02 | 179.7° | 179.7° |
| N04 | C05 | C06 | H061 | 179.9° | 180.0° |
| C06 | C07 | N08 | H071 | 180.0° | 179.9° |
| C06 | C07 | N08 | C03 | 0.8° | 0.0° |
| C07 | C06 | C05 | H051 | 179.9° | 179.9° |
| N04 | C03 | N08 | C07 | 1.3° | 0.0° |
| N04 | C03 | N08 | N02 | 178.6° | 179.8° |
| N04 | C03 | N02 | C01 | 9.4° | 0.2° |
| N04 | C03 | N02 | H021 | 130.9° | 179.8° |
| C03 | N04 | C05 | H051 | 179.7° | 179.9° |
| C07 | N08 | C03 | N02 | 179.8° | 179.7° |
| N08 | C07 | C06 | H061 | 179.9° | 180.0° |
| N08 | C03 | N02 | C01 | 169.4° | 180.0° |
| N08 | C03 | N02 | H021 | 47.9° | 0.0° |
| C03 | N08 | C07 | H071 | 179.3° | 180.0° |
| C03 | N02 | C01 | H021 | 121.5° | 180.0° |
| C03 | N02 | C01 | H011 | 180.0° | 180.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.1° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 119.9° |
| N02 | C01 | H012 | H013 | 120.0° | 120.1° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H011 | C01 | N02 | H021 | 58.5° | 0.0° |
| H012 | C01 | N02 | H021 | 178.5° | 120.0° |
| H013 | C01 | N02 | H021 | 61.5° | 119.9° |
| H051 | C05 | C06 | H061 | 0.1° | 0.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.1° |
