JBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.21Å | |
| C08 | C07 | sing | 1.41Å | 1.39Å | Aromatic |
| C08 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C07 | N06 | doub | 1.30Å | 1.35Å | Aromatic |
| C02 | C04 | sing | 1.48Å | 1.51Å | |
| C02 | N03 | sing | 1.35Å | 1.42Å | |
| C04 | O05 | sing | 1.35Å | 1.36Å | Aromatic |
| N06 | O05 | sing | 1.21Å | 1.39Å | Aromatic |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| N03 | H2 | sing | 0.97Å | 1.00Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C04 | 119.6° | 120.0° |
| O01 | C02 | N03 | 121.0° | 120.0° |
| C07 | C08 | C04 | 106.7° | 103.8° |
| C08 | C07 | N06 | 107.7° | 106.6° |
| C08 | C07 | H3 | 126.2° | 126.7° |
| C07 | C08 | H4 | 126.6° | 128.1° |
| C08 | C04 | C02 | 126.0° | 127.0° |
| C08 | C04 | O05 | 109.1° | 106.1° |
| C04 | C08 | H4 | 126.7° | 128.1° |
| C07 | N06 | O05 | 109.7° | 112.0° |
| N06 | C07 | H3 | 126.2° | 126.7° |
| C04 | C02 | N03 | 119.5° | 120.0° |
| C02 | C04 | O05 | 124.8° | 126.9° |
| C02 | N03 | H1 | 120.0° | 120.0° |
| C02 | N03 | H2 | 120.0° | 120.0° |
| C04 | O05 | N06 | 106.8° | 111.4° |
| H1 | N03 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | C08 | 7.4° | 0.4° |
| O01 | C02 | C04 | N03 | 179.2° | 179.8° |
| O01 | C02 | C04 | O05 | 173.0° | 179.9° |
| O01 | C02 | N03 | H1 | 0.0° | 0.0° |
| O01 | C02 | N03 | H2 | 180.0° | 180.0° |
| C07 | C08 | C04 | H4 | 180.0° | 179.5° |
| C08 | C07 | N06 | H3 | 180.0° | 179.7° |
| C07 | C08 | C04 | C02 | 179.6° | 179.9° |
| C07 | C08 | C04 | O05 | 0.1° | 0.5° |
| C08 | C07 | N06 | O05 | 0.0° | 0.3° |
| C04 | C08 | C07 | N06 | 0.0° | 0.4° |
| C08 | C04 | C02 | O05 | 179.6° | 179.6° |
| C08 | C04 | C02 | N03 | 171.8° | 179.4° |
| C08 | C04 | O05 | N06 | 0.1° | 0.3° |
| C04 | C08 | C07 | H3 | 180.0° | 179.9° |
| C07 | N06 | O05 | C04 | 0.0° | 0.0° |
| N06 | C07 | C08 | H4 | 179.9° | 179.9° |
| C02 | C04 | O05 | N06 | 179.6° | 180.0° |
| C04 | C02 | N03 | H1 | 179.2° | 179.7° |
| C04 | C02 | N03 | H2 | 0.8° | 0.2° |
| C02 | C04 | C08 | H4 | 0.4° | 0.4° |
| N03 | C02 | C04 | O05 | 7.8° | 0.2° |
| C02 | N03 | H1 | H2 | 180.0° | 180.0° |
| O05 | C04 | C08 | H4 | 179.9° | 180.0° |
| O05 | N06 | C07 | H3 | 180.0° | 179.9° |
| H3 | C07 | C08 | H4 | 0.0° | 0.4° |
