JBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | C10 | sing | 1.40Å | 1.42Å | |
| C10 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | N02 | sing | 1.48Å | 1.42Å | |
| O01 | N02 | doub | 1.22Å | 1.35Å | |
| N02 | O03 | sing | 1.22Å | 1.22Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| O09 | H4 | sing | 0.97Å | 0.95Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C08 | C07 | 121.0° | 120.1° |
| O09 | C08 | C10 | 118.2° | 120.0° |
| C08 | O09 | H4 | 109.5° | 114.0° |
| C07 | C08 | C10 | 120.8° | 119.9° |
| C08 | C07 | C06 | 119.3° | 120.1° |
| C08 | C07 | H3 | 120.4° | 120.0° |
| C08 | C10 | N11 | 118.0° | 120.1° |
| C08 | C10 | C04 | 119.8° | 119.8° |
| C07 | C06 | C05 | 120.4° | 120.1° |
| C07 | C06 | H2 | 119.8° | 119.9° |
| C06 | C07 | H3 | 120.4° | 120.0° |
| N11 | C10 | C04 | 122.2° | 120.1° |
| C10 | N11 | H5 | 109.5° | 120.1° |
| C10 | N11 | H6 | 109.5° | 120.0° |
| C10 | C04 | C05 | 119.6° | 120.0° |
| C10 | C04 | N02 | 121.0° | 120.0° |
| C06 | C05 | C04 | 120.1° | 120.2° |
| C06 | C05 | H1 | 119.9° | 119.9° |
| C05 | C06 | H2 | 119.8° | 119.9° |
| C05 | C04 | N02 | 119.4° | 120.0° |
| C04 | C05 | H1 | 120.0° | 119.9° |
| C04 | N02 | O01 | 119.5° | 120.0° |
| C04 | N02 | O03 | 120.6° | 120.0° |
| O01 | N02 | O03 | 119.9° | 120.0° |
| H5 | N11 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C08 | C07 | C10 | 179.0° | 180.0° |
| O09 | C08 | C07 | C06 | 179.5° | 180.0° |
| O09 | C08 | C10 | N11 | 1.1° | 0.3° |
| O09 | C08 | C10 | C04 | 179.2° | 180.0° |
| O09 | C08 | C07 | H3 | 0.5° | 0.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C07 | C08 | C10 | N11 | 179.9° | 179.7° |
| C07 | C08 | C10 | C04 | 0.2° | 0.0° |
| C08 | C07 | C06 | C05 | 0.8° | 0.0° |
| C08 | C07 | C06 | H2 | 179.2° | 180.0° |
| C07 | C08 | O09 | H4 | 180.0° | 89.9° |
| C10 | C08 | C07 | C06 | 0.5° | 0.0° |
| C08 | C10 | N11 | C04 | 179.7° | 179.7° |
| C08 | C10 | C04 | C05 | 0.1° | 0.0° |
| C08 | C10 | C04 | N02 | 179.5° | 180.0° |
| C10 | C08 | C07 | H3 | 179.5° | 180.0° |
| C10 | C08 | O09 | H4 | 1.0° | 90.1° |
| C08 | C10 | N11 | H5 | 180.0° | 172.4° |
| C08 | C10 | N11 | H6 | 60.0° | 7.5° |
| C07 | C06 | C05 | H2 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.7° | 0.0° |
| C07 | C06 | C05 | H1 | 179.3° | 180.0° |
| N11 | C10 | C04 | C05 | 179.9° | 179.7° |
| N11 | C10 | C04 | N02 | 0.2° | 0.3° |
| C10 | N11 | H5 | H6 | 120.0° | 179.9° |
| C10 | C04 | C05 | C06 | 0.4° | 0.0° |
| C10 | C04 | C05 | N02 | 179.6° | 180.0° |
| C10 | C04 | N02 | O01 | 0.8° | 142.6° |
| C10 | C04 | N02 | O03 | 178.7° | 37.4° |
| C10 | C04 | C05 | H1 | 179.6° | 180.0° |
| C04 | C10 | N11 | H5 | 0.3° | 7.9° |
| C04 | C10 | N11 | H6 | 119.8° | 172.2° |
| C06 | C05 | C04 | H1 | 180.0° | 179.9° |
| C06 | C05 | C04 | N02 | 179.2° | 180.0° |
| C05 | C06 | C07 | H3 | 179.2° | 180.0° |
| C05 | C04 | N02 | O01 | 179.6° | 37.4° |
| C05 | C04 | N02 | O03 | 0.9° | 142.6° |
| C04 | C05 | C06 | H2 | 179.3° | 180.0° |
| C04 | N02 | O01 | O03 | 179.6° | 180.0° |
| N02 | C04 | C05 | H1 | 0.7° | 0.0° |
| H1 | C05 | C06 | H2 | 0.7° | 0.1° |
| H2 | C06 | C07 | H3 | 0.8° | 0.1° |
