1FF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.45Å | |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | C11 | sing | 1.47Å | 1.50Å | |
| O2 | C11 | doub | 1.22Å | 1.25Å | |
| C11 | O1 | sing | 1.35Å | 1.28Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C2 | 127.5° | 125.8° |
| C4 | N1 | N2 | 123.7° | 125.8° |
| N1 | C4 | H3 | 109.5° | 109.5° |
| N1 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | H5 | 109.5° | 109.5° |
| C8 | C7 | C6 | 119.9° | 120.2° |
| C7 | C8 | C9 | 119.8° | 120.3° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C8 | C7 | H9 | 120.0° | 119.9° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C6 | C7 | H9 | 120.0° | 119.9° |
| C7 | C6 | H10 | 119.8° | 120.1° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | H7 | 119.7° | 119.9° |
| C9 | C8 | H8 | 120.1° | 119.8° |
| C6 | C5 | C10 | 119.4° | 119.7° |
| C6 | C5 | C2 | 120.5° | 120.2° |
| C5 | C6 | H10 | 119.8° | 120.1° |
| C9 | C10 | C5 | 119.9° | 119.9° |
| C9 | C10 | H6 | 120.1° | 120.1° |
| C10 | C9 | H7 | 119.8° | 119.9° |
| C2 | N1 | N2 | 108.8° | 108.4° |
| N1 | C2 | C5 | 125.3° | 126.5° |
| N1 | C2 | C1 | 107.2° | 107.0° |
| N1 | N2 | C3 | 109.0° | 109.3° |
| C10 | C5 | C2 | 120.1° | 120.2° |
| C5 | C10 | H6 | 120.0° | 120.0° |
| C5 | C2 | C1 | 127.6° | 126.5° |
| C2 | C1 | C3 | 106.7° | 107.0° |
| C2 | C1 | C11 | 130.9° | 126.5° |
| N2 | C3 | C1 | 108.3° | 108.3° |
| N2 | C3 | H2 | 125.9° | 125.9° |
| C3 | C1 | C11 | 122.4° | 126.5° |
| C1 | C3 | H2 | 125.9° | 125.8° |
| C1 | C11 | O2 | 122.1° | 120.0° |
| C1 | C11 | O1 | 118.7° | 120.0° |
| O2 | C11 | O1 | 119.1° | 120.0° |
| C11 | O1 | H1 | 109.5° | 117.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H3 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C2 | N2 | 179.7° | 179.6° |
| C4 | N1 | C2 | C5 | 0.2° | 0.4° |
| C4 | N1 | C2 | C1 | 179.6° | 180.0° |
| C4 | N1 | N2 | C3 | 179.6° | 179.8° |
| N1 | C4 | H3 | H4 | 120.0° | 120.0° |
| N1 | C4 | H3 | H5 | 120.0° | 120.0° |
| N1 | C4 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C6 | H9 | 180.0° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.6° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H7 | 179.9° | 180.0° |
| C8 | C7 | C6 | H10 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C7 | C6 | C5 | H10 | 180.0° | 179.3° |
| C7 | C6 | C5 | C10 | 0.4° | 0.6° |
| C7 | C6 | C5 | C2 | 179.9° | 179.7° |
| C6 | C7 | C8 | H8 | 179.7° | 179.7° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.7° | 0.0° |
| C8 | C9 | C10 | H6 | 179.3° | 180.0° |
| C9 | C8 | C7 | H9 | 179.7° | 180.0° |
| C6 | C5 | C10 | C9 | 0.8° | 0.3° |
| C6 | C5 | C2 | N1 | 61.7° | 45.3° |
| C6 | C5 | C10 | C2 | 179.5° | 179.7° |
| C6 | C5 | C2 | C1 | 118.5° | 134.3° |
| C6 | C5 | C10 | H6 | 179.2° | 179.7° |
| C5 | C6 | C7 | H9 | 179.8° | 179.6° |
| C9 | C10 | C5 | H6 | 180.0° | 180.0° |
| C9 | C10 | C5 | C2 | 179.7° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| N1 | C2 | C5 | C10 | 117.9° | 135.0° |
| N1 | C2 | C5 | C1 | 179.8° | 179.5° |
| C2 | N1 | N2 | C3 | 0.1° | 0.2° |
| N1 | C2 | C1 | C3 | 0.0° | 0.4° |
| N1 | C2 | C1 | C11 | 179.7° | 179.9° |
| C2 | N1 | C4 | H3 | 179.7° | 90.0° |
| C2 | N1 | C4 | H4 | 59.7° | 150.0° |
| C2 | N1 | C4 | H5 | 60.3° | 30.0° |
| N2 | N1 | C2 | C5 | 180.0° | 180.0° |
| N2 | N1 | C2 | C1 | 0.1° | 0.4° |
| N1 | N2 | C3 | C1 | 0.1° | 0.0° |
| N1 | N2 | C3 | H2 | 179.9° | 180.0° |
| N2 | N1 | C4 | H3 | 0.0° | 90.4° |
| N2 | N1 | C4 | H4 | 120.0° | 29.6° |
| N2 | N1 | C4 | H5 | 120.0° | 149.6° |
| C10 | C5 | C2 | C1 | 62.0° | 45.5° |
| C5 | C10 | C9 | H7 | 179.3° | 180.0° |
| C10 | C5 | C6 | H10 | 179.6° | 180.0° |
| C5 | C2 | C1 | C3 | 179.9° | 180.0° |
| C5 | C2 | C1 | C11 | 0.4° | 0.3° |
| C2 | C5 | C10 | H6 | 0.4° | 0.0° |
| C2 | C5 | C6 | H10 | 0.1° | 0.3° |
| C2 | C1 | C3 | N2 | 0.1° | 0.3° |
| C2 | C1 | C3 | C11 | 179.7° | 179.7° |
| C2 | C1 | C11 | O2 | 2.3° | 0.3° |
| C2 | C1 | C11 | O1 | 176.4° | 179.7° |
| C2 | C1 | C3 | H2 | 179.9° | 179.8° |
| N2 | C3 | C1 | H2 | 180.0° | 180.0° |
| N2 | C3 | C1 | C11 | 179.7° | 180.0° |
| C3 | C1 | C11 | O2 | 178.0° | 179.9° |
| C3 | C1 | C11 | O1 | 3.3° | 0.0° |
| C1 | C11 | O2 | O1 | 178.7° | 180.0° |
| C1 | C11 | O1 | H1 | 178.8° | 180.0° |
| C11 | C1 | C3 | H2 | 0.3° | 0.1° |
| O2 | C11 | O1 | H1 | 0.0° | 0.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H6 | C10 | C9 | H7 | 0.7° | 0.0° |
| H7 | C9 | C8 | H8 | 0.1° | 0.1° |
| H8 | C8 | C7 | H9 | 0.3° | 0.1° |
| H9 | C7 | C6 | H10 | 0.2° | 0.3° |
