JBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | N02 | doub | 1.22Å | 1.37Å | |
| N02 | O03 | sing | 1.22Å | 1.22Å | |
| N02 | C04 | sing | 1.35Å | 1.42Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.39Å | 1.42Å | |
| C09 | N08 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.32Å | 1.35Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | O03 | 120.3° | 120.0° |
| O01 | N02 | C04 | 120.6° | 120.0° |
| O03 | N02 | C04 | 119.1° | 120.0° |
| N02 | C04 | C05 | 121.3° | 120.5° |
| N02 | C04 | C09 | 118.9° | 120.4° |
| C05 | C04 | C09 | 119.8° | 119.1° |
| C04 | C05 | C06 | 118.9° | 118.5° |
| C04 | C05 | H1 | 120.5° | 120.7° |
| C04 | C09 | N10 | 119.3° | 119.7° |
| C04 | C09 | N08 | 120.1° | 120.6° |
| C05 | C06 | C07 | 119.4° | 119.3° |
| C06 | C05 | H1 | 120.5° | 120.8° |
| C05 | C06 | H2 | 120.3° | 120.3° |
| N10 | C09 | N08 | 120.6° | 119.7° |
| C09 | N10 | H4 | 109.5° | 120.1° |
| C09 | N10 | H5 | 109.4° | 120.0° |
| C09 | N08 | C07 | 121.5° | 121.6° |
| C06 | C07 | N08 | 120.4° | 120.9° |
| C07 | C06 | H2 | 120.3° | 120.3° |
| C06 | C07 | H3 | 119.8° | 119.6° |
| N08 | C07 | H3 | 119.8° | 119.5° |
| H4 | N10 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | O03 | C04 | 179.7° | 179.7° |
| O01 | N02 | C04 | C05 | 1.6° | 141.9° |
| O01 | N02 | C04 | C09 | 178.6° | 38.4° |
| O03 | N02 | C04 | C05 | 178.1° | 38.4° |
| O03 | N02 | C04 | C09 | 1.7° | 141.3° |
| N02 | C04 | C05 | C09 | 179.8° | 179.7° |
| N02 | C04 | C05 | C06 | 180.0° | 180.0° |
| N02 | C04 | C09 | N10 | 0.2° | 0.0° |
| N02 | C04 | C09 | N08 | 179.8° | 179.7° |
| N02 | C04 | C05 | H1 | 0.0° | 0.0° |
| C04 | C05 | C06 | H1 | 180.0° | 180.0° |
| C05 | C04 | C09 | N10 | 180.0° | 179.7° |
| C05 | C04 | C09 | N08 | 0.0° | 0.6° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | H2 | 179.8° | 180.0° |
| C09 | C04 | C05 | C06 | 0.2° | 0.3° |
| C04 | C09 | N10 | N08 | 180.0° | 179.7° |
| C04 | C09 | N08 | C07 | 0.1° | 0.6° |
| C09 | C04 | C05 | H1 | 179.8° | 179.7° |
| C04 | C09 | N10 | H4 | 179.9° | 8.5° |
| C04 | C09 | N10 | H5 | 60.1° | 171.6° |
| C05 | C06 | C07 | H2 | 180.0° | 179.9° |
| C05 | C06 | C07 | N08 | 0.1° | 0.0° |
| C05 | C06 | C07 | H3 | 179.9° | 180.0° |
| N10 | C09 | N08 | C07 | 179.9° | 179.7° |
| C09 | N10 | H4 | H5 | 120.0° | 180.0° |
| C09 | N08 | C07 | C06 | 0.1° | 0.3° |
| C09 | N08 | C07 | H3 | 179.9° | 179.7° |
| N08 | C09 | N10 | H4 | 0.0° | 171.9° |
| N08 | C09 | N10 | H5 | 120.0° | 8.1° |
| C06 | C07 | N08 | H3 | 180.0° | 180.0° |
| C07 | C06 | C05 | H1 | 179.8° | 180.0° |
| N08 | C07 | C06 | H2 | 180.0° | 180.0° |
| H1 | C05 | C06 | H2 | 0.2° | 0.1° |
| H2 | C06 | C07 | H3 | 0.1° | 0.0° |
