9FF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | C7 | sing | 1.46Å | 1.42Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C7 | 126.2° | 120.0° |
| O1 | C9 | H7 | 116.9° | 120.0° |
| C9 | C7 | C8 | 129.9° | 125.5° |
| C9 | C7 | N1 | 121.0° | 125.5° |
| C7 | C9 | H7 | 116.9° | 120.0° |
| C8 | C7 | N1 | 109.1° | 109.0° |
| C7 | C8 | C1 | 107.4° | 107.7° |
| C7 | C8 | H4 | 126.3° | 126.1° |
| C7 | N1 | C6 | 108.9° | 108.8° |
| C7 | N1 | H1 | 125.6° | 125.6° |
| C8 | C1 | C6 | 106.4° | 107.0° |
| C8 | C1 | C2 | 135.7° | 133.3° |
| C1 | C8 | H4 | 126.3° | 126.1° |
| N1 | C6 | C1 | 108.2° | 107.5° |
| N1 | C6 | C5 | 129.2° | 133.1° |
| C6 | N1 | H1 | 125.6° | 125.6° |
| C6 | C1 | C2 | 117.9° | 119.7° |
| C1 | C6 | C5 | 122.6° | 119.4° |
| C1 | C2 | C3 | 119.5° | 119.8° |
| C1 | C2 | H5 | 120.3° | 120.1° |
| C6 | C5 | C4 | 117.7° | 119.8° |
| C6 | C5 | H3 | 121.1° | 120.1° |
| C2 | C3 | C4 | 121.1° | 120.6° |
| C3 | C2 | H5 | 120.2° | 120.1° |
| C2 | C3 | H6 | 119.5° | 119.7° |
| C5 | C4 | C3 | 121.2° | 120.7° |
| C5 | C4 | H2 | 119.4° | 119.6° |
| C4 | C5 | H3 | 121.2° | 120.1° |
| C3 | C4 | H2 | 119.4° | 119.7° |
| C4 | C3 | H6 | 119.4° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C7 | H7 | 180.0° | 179.9° |
| O1 | C9 | C7 | C8 | 14.9° | 0.1° |
| O1 | C9 | C7 | N1 | 165.6° | 179.7° |
| C9 | C7 | C8 | N1 | 179.5° | 179.8° |
| C9 | C7 | C8 | C1 | 179.9° | 180.0° |
| C9 | C7 | N1 | C6 | 179.7° | 179.8° |
| C9 | C7 | N1 | H1 | 0.3° | 0.1° |
| C9 | C7 | C8 | H4 | 0.1° | 0.2° |
| C7 | C8 | C1 | H4 | 180.0° | 179.7° |
| C8 | C7 | N1 | C6 | 0.8° | 0.0° |
| C7 | C8 | C1 | C6 | 0.1° | 0.4° |
| C7 | C8 | C1 | C2 | 180.0° | 180.0° |
| C8 | C7 | N1 | H1 | 179.3° | 179.7° |
| C8 | C7 | C9 | H7 | 165.1° | 180.0° |
| N1 | C7 | C8 | C1 | 0.5° | 0.3° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| C7 | N1 | C6 | C1 | 0.7° | 0.3° |
| C7 | N1 | C6 | C5 | 179.4° | 179.7° |
| N1 | C7 | C8 | H4 | 179.4° | 180.0° |
| N1 | C7 | C9 | H7 | 14.4° | 0.2° |
| C8 | C1 | C6 | N1 | 0.3° | 0.4° |
| C8 | C1 | C6 | C2 | 179.9° | 179.6° |
| C8 | C1 | C6 | C5 | 179.8° | 179.6° |
| C8 | C1 | C2 | C3 | 179.9° | 179.9° |
| C8 | C1 | C2 | H5 | 0.1° | 0.0° |
| N1 | C6 | C1 | C5 | 179.9° | 180.0° |
| N1 | C6 | C1 | C2 | 179.6° | 180.0° |
| N1 | C6 | C5 | C4 | 179.7° | 179.0° |
| N1 | C6 | C5 | H3 | 0.3° | 1.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.4° |
| C1 | C6 | C5 | C4 | 0.2° | 1.0° |
| C1 | C6 | N1 | H1 | 179.4° | 180.0° |
| C1 | C6 | C5 | H3 | 179.8° | 178.9° |
| C6 | C1 | C8 | H4 | 179.9° | 179.9° |
| C6 | C1 | C2 | H5 | 179.8° | 179.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C8 | H4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 1.5° |
| C5 | C6 | N1 | H1 | 0.5° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 1.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.9° | 179.6° |
| C5 | C4 | C3 | H2 | 180.0° | 178.5° |
| C5 | C4 | C3 | H6 | 179.9° | 179.0° |
| C3 | C4 | C5 | H3 | 180.0° | 178.4° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| H2 | C4 | C5 | H3 | 0.0° | 0.1° |
| H2 | C4 | C3 | H6 | 0.1° | 0.5° |
| H5 | C2 | C3 | H6 | 0.1° | 0.0° |
