F66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C9 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C2 | 109.5° | 109.8° |
| N1 | C9 | C8 | 130.2° | 133.5° |
| N1 | C9 | C4 | 107.5° | 107.2° |
| C9 | N1 | H8 | 125.3° | 125.1° |
| N1 | C2 | C1 | 121.0° | 125.0° |
| N1 | C2 | C3 | 108.9° | 109.9° |
| C2 | N1 | H8 | 125.2° | 125.1° |
| C9 | C8 | C7 | 117.2° | 119.7° |
| C8 | C9 | C4 | 122.3° | 119.3° |
| C9 | C8 | H7 | 121.4° | 120.2° |
| C8 | C7 | C6 | 121.6° | 120.7° |
| C8 | C7 | H6 | 119.2° | 119.6° |
| C7 | C8 | H7 | 121.4° | 120.1° |
| C1 | C2 | C3 | 130.1° | 125.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C9 | C4 | C3 | 106.6° | 106.0° |
| C9 | C4 | C5 | 118.9° | 120.0° |
| C2 | C3 | C4 | 107.5° | 107.0° |
| C2 | C3 | C10 | 126.1° | 126.5° |
| C7 | C6 | C5 | 121.2° | 120.6° |
| C7 | C6 | H5 | 119.4° | 119.7° |
| C6 | C7 | H6 | 119.2° | 119.7° |
| C3 | C4 | C5 | 134.5° | 134.0° |
| C4 | C3 | C10 | 126.4° | 126.5° |
| C4 | C5 | C6 | 118.7° | 119.7° |
| C4 | C5 | H4 | 120.7° | 120.2° |
| C3 | C10 | C11 | 113.4° | 109.5° |
| C3 | C10 | H9 | 108.5° | 109.5° |
| C3 | C10 | H10 | 108.5° | 109.5° |
| C6 | C5 | H4 | 120.7° | 120.1° |
| C5 | C6 | H5 | 119.4° | 119.7° |
| C10 | C11 | N2 | 110.8° | 109.5° |
| C11 | C10 | H9 | 108.5° | 109.5° |
| C11 | C10 | H10 | 108.5° | 109.5° |
| C10 | C11 | H11 | 109.2° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| N2 | C11 | H11 | 109.1° | 109.5° |
| N2 | C11 | H12 | 109.1° | 109.5° |
| C11 | N2 | H14 | 109.5° | 111.0° |
| C11 | N2 | H13 | 109.5° | 110.9° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H14 | N2 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | C2 | H8 | 180.0° | 179.9° |
| N1 | C9 | C8 | C4 | 179.9° | 179.9° |
| N1 | C9 | C8 | C7 | 179.6° | 180.0° |
| C9 | N1 | C2 | C1 | 179.9° | 180.0° |
| C9 | N1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C9 | C4 | C3 | 0.1° | 0.0° |
| N1 | C9 | C4 | C5 | 179.9° | 180.0° |
| N1 | C9 | C8 | H7 | 0.4° | 0.1° |
| C2 | N1 | C9 | C8 | 179.8° | 179.9° |
| N1 | C2 | C1 | C3 | 179.8° | 180.0° |
| C2 | N1 | C9 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.1° |
| N1 | C2 | C3 | C10 | 179.7° | 180.0° |
| N1 | C2 | C1 | H1 | 90.1° | 89.9° |
| N1 | C2 | C1 | H2 | 149.9° | 150.0° |
| N1 | C2 | C1 | H3 | 29.9° | 30.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.7° | 0.1° |
| C8 | C9 | C4 | C3 | 179.8° | 179.9° |
| C8 | C9 | C4 | C5 | 0.2° | 0.0° |
| C8 | C9 | N1 | H8 | 0.2° | 0.1° |
| C9 | C8 | C7 | H6 | 179.3° | 179.9° |
| C7 | C8 | C9 | C4 | 0.3° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.1° |
| C8 | C7 | C6 | H5 | 179.3° | 179.9° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C10 | 0.1° | 0.1° |
| C1 | C2 | N1 | H8 | 0.1° | 0.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C9 | C4 | C3 | C2 | 0.0° | 0.0° |
| C9 | C4 | C3 | C5 | 180.0° | 180.0° |
| C9 | C4 | C3 | C10 | 179.8° | 180.0° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C9 | N1 | H8 | 179.9° | 179.8° |
| C9 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C9 | C8 | H7 | 179.7° | 180.0° |
| C2 | C3 | C4 | C10 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C10 | C11 | 94.5° | 90.0° |
| C3 | C2 | N1 | H8 | 179.9° | 179.8° |
| C2 | C3 | C10 | H9 | 144.9° | 150.0° |
| C2 | C3 | C10 | H10 | 26.1° | 30.1° |
| C3 | C2 | C1 | H1 | 90.1° | 90.0° |
| C3 | C2 | C1 | H2 | 29.9° | 30.0° |
| C3 | C2 | C1 | H3 | 149.9° | 150.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C3 | C10 | C11 | 85.8° | 90.0° |
| C3 | C4 | C5 | H4 | 0.2° | 0.1° |
| C4 | C3 | C10 | H9 | 34.8° | 30.0° |
| C4 | C3 | C10 | H10 | 153.6° | 150.0° |
| C5 | C4 | C3 | C10 | 0.2° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C3 | C10 | C11 | H9 | 120.6° | 120.0° |
| C3 | C10 | C11 | H10 | 120.6° | 120.1° |
| C3 | C10 | C11 | N2 | 169.7° | 180.0° |
| C3 | C10 | H9 | H10 | 118.2° | 120.0° |
| C3 | C10 | C11 | H11 | 49.5° | 60.0° |
| C3 | C10 | C11 | H12 | 70.1° | 60.0° |
| C5 | C6 | C7 | H6 | 179.3° | 179.9° |
| C10 | C11 | N2 | H11 | 120.2° | 120.0° |
| C10 | C11 | N2 | H12 | 120.2° | 120.0° |
| C11 | C10 | H9 | H10 | 118.2° | 119.9° |
| C10 | C11 | H11 | H12 | 119.4° | 120.0° |
| C10 | C11 | N2 | H14 | 180.0° | 56.1° |
| C10 | C11 | N2 | H13 | 60.0° | 180.0° |
| N2 | C11 | C10 | H9 | 69.8° | 60.0° |
| N2 | C11 | C10 | H10 | 49.1° | 59.9° |
| N2 | C11 | H11 | H12 | 119.4° | 120.0° |
| C11 | N2 | H14 | H13 | 120.0° | 123.9° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| H5 | C6 | C7 | H6 | 0.7° | 0.1° |
| H6 | C7 | C8 | H7 | 0.7° | 0.0° |
| H9 | C10 | C11 | H11 | 170.0° | 60.0° |
| H9 | C10 | C11 | H12 | 50.5° | NaN° |
| H10 | C10 | C11 | H11 | 71.1° | 180.0° |
| H10 | C10 | C11 | H12 | 169.3° | 60.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C11 | N2 | H14 | 59.8° | 64.0° |
| H11 | C11 | N2 | H13 | 179.8° | 60.0° |
| H12 | C11 | N2 | H14 | 59.8° | 176.1° |
| H12 | C11 | N2 | H13 | 60.2° | 60.0° |
