4JP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| N07 | C06 | sing | 1.37Å | 1.37Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.34Å | 1.38Å | Aromatic |
| C01 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.46Å | 1.44Å | Aromatic |
| C04 | N08 | doub | 1.33Å | 1.36Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| N07 | H5 | sing | 0.97Å | 1.00Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N07 | C06 | 106.7° | 109.8° |
| N07 | C03 | C02 | 130.7° | 133.7° |
| N07 | C03 | C04 | 109.2° | 107.3° |
| C03 | N07 | H5 | 126.7° | 125.1° |
| N07 | C06 | C05 | 112.3° | 110.0° |
| N07 | C06 | H4 | 123.9° | 125.0° |
| C06 | N07 | H5 | 126.7° | 125.1° |
| C03 | C02 | C01 | 118.8° | 118.3° |
| C02 | C03 | C04 | 120.0° | 119.0° |
| C03 | C02 | H2 | 120.6° | 120.9° |
| C02 | C01 | C09 | 118.0° | 119.7° |
| C02 | C01 | H1 | 121.0° | 120.2° |
| C01 | C02 | H2 | 120.6° | 120.9° |
| C03 | C04 | C05 | 107.3° | 105.9° |
| C03 | C04 | N08 | 121.3° | 120.4° |
| C06 | C05 | C04 | 104.4° | 107.0° |
| C06 | C05 | H3 | 127.8° | 126.5° |
| C05 | C06 | H4 | 123.8° | 125.0° |
| C01 | C09 | N08 | 122.8° | 121.3° |
| C09 | C01 | H1 | 121.0° | 120.1° |
| C01 | C09 | H6 | 118.6° | 119.4° |
| C05 | C04 | N08 | 131.3° | 133.8° |
| C04 | C05 | H3 | 127.8° | 126.5° |
| C04 | N08 | C09 | 119.0° | 121.4° |
| N08 | C09 | H6 | 118.6° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N07 | C06 | H5 | 180.0° | 180.0° |
| N07 | C03 | C02 | C04 | 176.1° | 180.0° |
| N07 | C03 | C02 | C01 | 178.8° | 180.0° |
| C03 | N07 | C06 | C05 | 2.4° | 0.0° |
| N07 | C03 | C04 | C05 | 3.0° | 0.0° |
| N07 | C03 | C04 | N08 | 179.5° | 180.0° |
| N07 | C03 | C02 | H2 | 1.2° | 0.0° |
| C03 | N07 | C06 | H4 | 177.6° | 179.9° |
| C06 | N07 | C03 | C02 | 179.7° | 180.0° |
| C06 | N07 | C03 | C04 | 3.3° | 0.0° |
| N07 | C06 | C05 | H4 | 180.0° | 179.9° |
| N07 | C06 | C05 | C04 | 0.6° | 0.0° |
| N07 | C06 | C05 | H3 | 179.4° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C09 | 1.5° | 0.0° |
| C02 | C03 | C04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C04 | N08 | 3.6° | 0.0° |
| C03 | C02 | C01 | H1 | 178.6° | 179.8° |
| C02 | C03 | N07 | H5 | 0.3° | 0.0° |
| C01 | C02 | C03 | C04 | 2.8° | 0.0° |
| C02 | C01 | C09 | H1 | 180.0° | 179.8° |
| C02 | C01 | C09 | N08 | 1.0° | 0.0° |
| C02 | C01 | C09 | H6 | 179.0° | 179.8° |
| C03 | C04 | C05 | C06 | 1.5° | 0.0° |
| C03 | C04 | C05 | N08 | 176.0° | 180.0° |
| C03 | C04 | N08 | C09 | 3.1° | 0.0° |
| C04 | C03 | C02 | H2 | 177.2° | 180.0° |
| C03 | C04 | C05 | H3 | 178.6° | 180.0° |
| C04 | C03 | N07 | H5 | 176.7° | 180.0° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | N08 | 177.5° | 180.0° |
| C05 | C06 | N07 | H5 | 177.6° | 180.0° |
| C01 | C09 | N08 | C04 | 1.9° | 0.0° |
| C01 | C09 | N08 | H6 | 180.0° | 179.8° |
| C09 | C01 | C02 | H2 | 178.5° | 180.0° |
| C05 | C04 | N08 | C09 | 178.7° | 180.0° |
| C04 | C05 | C06 | H4 | 179.4° | 179.9° |
| N08 | C04 | C05 | H3 | 2.5° | 0.0° |
| C04 | N08 | C09 | H6 | 178.2° | 179.8° |
| N08 | C09 | C01 | H1 | 179.0° | 179.8° |
| H1 | C01 | C02 | H2 | 1.4° | 0.2° |
| H1 | C01 | C09 | H6 | 1.0° | 0.0° |
| H3 | C05 | C06 | H4 | 0.6° | 0.1° |
| H4 | C06 | N07 | H5 | 2.4° | 0.1° |
