9CA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9A | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C9A | C4A | sing | 1.40Å | 1.39Å | Aromatic |
| C9A | N9 | sing | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C4A | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C4A | C4B | sing | 1.47Å | 1.39Å | Aromatic |
| C4B | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4B | C8A | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C8A | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C8A | N9 | sing | 1.38Å | 1.33Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C9A | C4A | 119.8° | 119.3° |
| C1 | C9A | N9 | 131.9° | 132.3° |
| C9A | C1 | C2 | 120.1° | 120.0° |
| C9A | C1 | H1 | 119.9° | 120.0° |
| C4A | C9A | N9 | 108.3° | 108.4° |
| C9A | C4A | C4 | 120.3° | 120.1° |
| C9A | C4A | C4B | 106.6° | 106.5° |
| C9A | N9 | C8A | 110.1° | 110.3° |
| C9A | N9 | HN9 | 124.9° | 124.9° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.5° |
| C1 | C2 | H2 | 120.0° | 119.7° |
| C3 | C2 | H2 | 120.0° | 119.8° |
| C2 | C3 | C4 | 120.0° | 120.3° |
| C2 | C3 | H3 | 120.0° | 119.8° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C4A | 119.8° | 119.8° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C4A | C4 | H4 | 120.1° | 120.1° |
| C4 | C4A | C4B | 133.1° | 133.5° |
| C4A | C4B | C5 | 133.1° | 133.5° |
| C4A | C4B | C8A | 106.6° | 106.5° |
| C5 | C4B | C8A | 120.3° | 120.1° |
| C4B | C5 | C6 | 119.8° | 119.8° |
| C4B | C5 | H5 | 120.1° | 120.1° |
| C4B | C8A | C8 | 119.7° | 119.3° |
| C4B | C8A | N9 | 108.4° | 108.4° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 119.9° | 120.3° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C7 | C6 | H6 | 120.0° | 119.8° |
| C6 | C7 | C8 | 120.1° | 120.5° |
| C6 | C7 | H7 | 120.0° | 119.8° |
| C8 | C7 | H7 | 119.9° | 119.7° |
| C7 | C8 | C8A | 120.1° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8A | C8 | H8 | 120.0° | 120.0° |
| C8 | C8A | N9 | 131.9° | 132.3° |
| C8A | N9 | HN9 | 124.9° | 124.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C9A | C4A | N9 | 179.5° | 179.9° |
| C9A | C1 | C2 | H1 | 180.0° | 180.0° |
| C9A | C1 | C2 | C3 | 0.1° | 0.0° |
| C9A | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C9A | C4A | C4 | 0.0° | 0.0° |
| C1 | C9A | C4A | C4B | 179.4° | 179.9° |
| C1 | C9A | N9 | C8A | 179.3° | 179.8° |
| C1 | C9A | N9 | HN9 | 0.7° | 0.1° |
| C4A | C9A | C1 | C2 | 0.1° | 0.0° |
| C4A | C9A | C1 | H1 | 179.9° | 180.0° |
| C9A | C4A | C4 | C3 | 0.1° | 0.1° |
| C9A | C4A | C4 | C4B | 179.2° | 179.8° |
| C9A | C4A | C4 | H4 | 179.9° | 180.0° |
| C9A | C4A | C4B | C5 | 178.9° | 180.0° |
| C9A | C4A | C4B | C8A | 0.1° | 0.3° |
| C4A | C9A | N9 | C8A | 0.1° | 0.3° |
| C4A | C9A | N9 | HN9 | 179.9° | 180.0° |
| N9 | C9A | C1 | C2 | 179.2° | 179.9° |
| N9 | C9A | C1 | H1 | 0.8° | 0.1° |
| N9 | C9A | C4A | C4 | 179.4° | 179.9° |
| N9 | C9A | C4A | C4B | 0.0° | 0.0° |
| C9A | N9 | C8A | C4B | 0.2° | 0.4° |
| C9A | N9 | C8A | C8 | 178.6° | 179.6° |
| C9A | N9 | C8A | HN9 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C4B | 179.2° | 179.9° |
| H3 | C3 | C4 | C4A | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C4A | C4B | C5 | 0.4° | 0.1° |
| C4 | C4A | C4B | C8A | 179.2° | 179.9° |
| H4 | C4 | C4A | C4B | 0.8° | 0.1° |
| C4A | C4B | C5 | C8A | 178.7° | 179.7° |
| C4A | C4B | C5 | C6 | 178.5° | 180.0° |
| C4A | C4B | C5 | H5 | 1.5° | 0.1° |
| C4A | C4B | C8A | C8 | 178.8° | 179.7° |
| C4A | C4B | C8A | N9 | 0.1° | 0.4° |
| C4B | C5 | C6 | H5 | 180.0° | 180.0° |
| C4B | C5 | C6 | C7 | 0.1° | 0.0° |
| C4B | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4B | C8A | C8 | 0.2° | 0.5° |
| C5 | C4B | C8A | N9 | 179.1° | 179.8° |
| C8A | C4B | C5 | C6 | 0.1° | 0.3° |
| C8A | C4B | C5 | H5 | 179.9° | 179.8° |
| C4B | C8A | C8 | C7 | 0.1° | 0.5° |
| C4B | C8A | C8 | N9 | 178.7° | 179.1° |
| C4B | C8A | C8 | H8 | 179.9° | 179.7° |
| C4B | C8A | N9 | HN9 | 179.8° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C8A | 0.0° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| C7 | C8 | C8A | H8 | 180.0° | 179.8° |
| C7 | C8 | C8A | N9 | 178.8° | 179.6° |
| H7 | C7 | C8 | C8A | 180.0° | 179.8° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| C8 | C8A | N9 | HN9 | 1.4° | 0.7° |
| H8 | C8 | C8A | N9 | 1.3° | 0.6° |
