RKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C19 | doub | 1.33Å | 1.36Å | Aromatic |
| N5 | C20 | sing | 1.32Å | 1.35Å | Aromatic |
| N6 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| N6 | C22 | doub | 1.34Å | 1.35Å | Aromatic |
| N7 | C25 | doub | 1.34Å | 1.37Å | Aromatic |
| N7 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C26 | doub | 1.33Å | 1.36Å | Aromatic |
| N8 | C28 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C19 | C26 | sing | 1.47Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.42Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.42Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N5 | C20 | 120.8° | 119.7° |
| N5 | C19 | C22 | 118.2° | 120.0° |
| N5 | C19 | C26 | 122.1° | 121.3° |
| N5 | C20 | C21 | 120.2° | 120.5° |
| N5 | C20 | H20 | 119.9° | 119.8° |
| C21 | N6 | C22 | 120.8° | 119.8° |
| N6 | C21 | C20 | 119.3° | 120.7° |
| N6 | C21 | H21 | 120.3° | 119.6° |
| N6 | C22 | C19 | 120.6° | 119.3° |
| N6 | C22 | C23 | 119.5° | 120.8° |
| C25 | N7 | C27 | 121.4° | 119.8° |
| N7 | C25 | C24 | 120.4° | 120.8° |
| N7 | C25 | C26 | 120.5° | 119.3° |
| N7 | C27 | C28 | 118.3° | 120.7° |
| N7 | C27 | H27 | 120.8° | 119.6° |
| C26 | N8 | C28 | 121.5° | 119.7° |
| N8 | C26 | C19 | 122.0° | 121.3° |
| N8 | C26 | C25 | 117.8° | 120.0° |
| N8 | C28 | C27 | 120.5° | 120.5° |
| N8 | C28 | H28 | 119.8° | 119.8° |
| C22 | C19 | C26 | 119.8° | 118.7° |
| C19 | C22 | C23 | 119.9° | 119.8° |
| C19 | C26 | C25 | 120.2° | 118.7° |
| C21 | C20 | H20 | 119.9° | 119.8° |
| C20 | C21 | H21 | 120.3° | 119.7° |
| C22 | C23 | C24 | 120.0° | 121.5° |
| C22 | C23 | H23 | 120.0° | 119.3° |
| C23 | C24 | C25 | 121.0° | 121.5° |
| C24 | C23 | H23 | 120.0° | 119.3° |
| C23 | C24 | H24 | 119.5° | 119.3° |
| C24 | C25 | C26 | 119.1° | 119.8° |
| C25 | C24 | H24 | 119.5° | 119.3° |
| C28 | C27 | H27 | 120.8° | 119.7° |
| C27 | C28 | H28 | 119.8° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C19 | C22 | N6 | 0.2° | 0.0° |
| N5 | C19 | C26 | N8 | 0.3° | 0.0° |
| N5 | C19 | C22 | C26 | 179.8° | 180.0° |
| C19 | N5 | C20 | C21 | 0.1° | 0.0° |
| N5 | C19 | C22 | C23 | 179.9° | 180.0° |
| N5 | C19 | C26 | C25 | 179.7° | 180.0° |
| C19 | N5 | C20 | H20 | 179.9° | 180.0° |
| N5 | C20 | C21 | N6 | 0.3° | 0.1° |
| C20 | N5 | C19 | C22 | 0.1° | 0.0° |
| C20 | N5 | C19 | C26 | 179.7° | 180.0° |
| N5 | C20 | C21 | H20 | 180.0° | 180.0° |
| N5 | C20 | C21 | H21 | 179.7° | 179.9° |
| C21 | N6 | C22 | C19 | 0.4° | 0.1° |
| N6 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | N6 | C22 | C23 | 180.0° | 180.0° |
| N6 | C21 | C20 | H20 | 179.7° | 179.9° |
| N6 | C22 | C19 | C23 | 179.7° | 180.0° |
| N6 | C22 | C19 | C26 | 179.6° | 180.0° |
| C22 | N6 | C21 | C20 | 0.4° | 0.1° |
| N6 | C22 | C23 | C24 | 180.0° | 180.0° |
| C22 | N6 | C21 | H21 | 179.6° | 179.9° |
| N6 | C22 | C23 | H23 | 0.0° | 0.0° |
| N7 | C25 | C26 | N8 | 0.5° | 0.0° |
| N7 | C25 | C26 | C19 | 180.0° | 180.0° |
| N7 | C25 | C24 | C23 | 179.6° | 180.0° |
| N7 | C25 | C24 | C26 | 179.6° | 179.9° |
| C25 | N7 | C27 | C28 | 0.6° | 0.2° |
| N7 | C25 | C24 | H24 | 0.4° | 0.0° |
| C25 | N7 | C27 | H27 | 179.4° | 180.0° |
| N7 | C27 | C28 | N8 | 0.8° | 0.2° |
| C27 | N7 | C25 | C24 | 179.6° | 179.9° |
| C27 | N7 | C25 | C26 | 0.1° | 0.1° |
| N7 | C27 | C28 | H27 | 180.0° | 179.8° |
| N7 | C27 | C28 | H28 | 179.2° | 179.9° |
| N8 | C26 | C19 | C22 | 179.9° | 180.0° |
| N8 | C26 | C19 | C25 | 179.4° | 179.9° |
| N8 | C26 | C25 | C24 | 179.9° | 180.0° |
| C26 | N8 | C28 | C27 | 0.4° | 0.1° |
| C26 | N8 | C28 | H28 | 179.6° | 180.0° |
| C28 | N8 | C26 | C19 | 179.7° | 180.0° |
| C28 | N8 | C26 | C25 | 0.3° | 0.0° |
| N8 | C28 | C27 | H28 | 180.0° | 179.9° |
| N8 | C28 | C27 | H27 | 179.2° | 180.0° |
| C19 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C19 | C26 | C25 | 0.5° | 0.1° |
| C19 | C22 | C23 | H23 | 179.7° | 180.0° |
| C26 | C19 | C22 | C23 | 0.1° | 0.0° |
| C19 | C26 | C25 | C24 | 0.5° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C25 | C24 | C23 | H23 | 179.6° | 180.0° |
| C26 | C25 | C24 | H24 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H23 | C23 | C24 | H24 | 0.4° | 0.1° |
| H27 | C27 | C28 | H28 | 0.8° | 0.1° |
