F0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| O1 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| S1 | C8 | doub | 1.71Å | 1.68Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.40Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | C12 | 109.5° | 108.4° |
| C13 | O1 | C10 | 106.8° | 109.4° |
| O1 | C13 | H6 | 125.2° | 125.8° |
| C13 | C12 | C11 | 106.0° | 106.9° |
| C13 | C12 | H5 | 127.0° | 126.6° |
| C12 | C13 | H6 | 125.2° | 125.8° |
| O1 | C10 | C11 | 110.5° | 108.4° |
| O1 | C10 | C9 | 117.4° | 125.8° |
| C12 | C11 | C10 | 107.2° | 106.8° |
| C12 | C11 | H4 | 126.4° | 126.6° |
| C11 | C12 | H5 | 127.0° | 126.5° |
| C11 | C10 | C9 | 132.1° | 125.8° |
| C10 | C11 | H4 | 126.4° | 126.6° |
| C10 | C9 | N2 | 113.3° | 109.5° |
| C10 | C9 | H11 | 108.5° | 109.4° |
| C10 | C9 | H12 | 108.5° | 109.5° |
| C9 | N2 | C8 | 122.1° | 120.0° |
| N2 | C9 | H11 | 108.5° | 109.4° |
| N2 | C9 | H12 | 108.5° | 109.5° |
| C9 | N2 | H14 | 118.9° | 120.0° |
| N2 | C8 | S1 | 122.0° | 120.0° |
| N2 | C8 | N1 | 113.7° | 120.0° |
| C8 | N2 | H14 | 119.0° | 120.0° |
| S1 | C8 | N1 | 124.3° | 120.0° |
| C8 | N1 | C7 | 123.2° | 120.0° |
| C8 | N1 | H13 | 118.4° | 120.0° |
| N1 | C7 | C2 | 118.4° | 120.1° |
| N1 | C7 | C6 | 120.9° | 120.1° |
| C7 | N1 | H13 | 118.4° | 120.0° |
| C1 | C2 | C7 | 121.1° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C7 | C6 | 120.7° | 119.8° |
| C7 | C2 | C3 | 117.8° | 120.0° |
| C7 | C6 | C5 | 120.2° | 119.9° |
| C7 | C6 | H10 | 119.9° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.1° |
| C2 | C3 | H7 | 119.3° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H9 | 120.0° | 120.0° |
| C5 | C6 | H10 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C4 | C3 | H7 | 119.3° | 120.0° |
| C3 | C4 | H8 | 120.0° | 119.9° |
| C5 | C4 | H8 | 120.0° | 120.0° |
| C4 | C5 | H9 | 120.0° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C12 | H6 | 180.0° | 179.5° |
| O1 | C13 | C12 | C11 | 0.2° | 0.3° |
| C13 | O1 | C10 | C11 | 0.4° | 0.4° |
| C13 | O1 | C10 | C9 | 180.0° | 179.9° |
| O1 | C13 | C12 | H5 | 179.7° | 179.7° |
| C12 | C13 | O1 | C10 | 0.1° | 0.4° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H4 | 179.5° | 180.0° |
| O1 | C10 | C11 | C12 | 0.6° | 0.3° |
| O1 | C10 | C11 | C9 | 179.5° | 179.7° |
| O1 | C10 | C9 | N2 | 126.9° | 89.7° |
| O1 | C10 | C11 | H4 | 179.4° | 179.7° |
| C10 | O1 | C13 | H6 | 179.9° | 180.0° |
| O1 | C10 | C9 | H11 | 6.3° | 30.3° |
| O1 | C10 | C9 | H12 | 112.5° | 150.3° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H6 | 179.8° | 179.8° |
| C11 | C10 | C9 | N2 | 52.5° | 90.0° |
| C10 | C11 | C12 | H5 | 179.5° | 180.0° |
| C11 | C10 | C9 | H11 | 173.1° | 150.1° |
| C11 | C10 | C9 | H12 | 68.1° | 30.1° |
| C10 | C9 | N2 | H11 | 120.6° | 120.0° |
| C10 | C9 | N2 | H12 | 120.6° | 120.0° |
| C10 | C9 | N2 | C8 | 160.8° | 180.0° |
| C9 | C10 | C11 | H4 | 0.0° | 0.0° |
| C10 | C9 | H11 | H12 | 118.2° | 120.0° |
| C10 | C9 | N2 | H14 | 19.2° | 0.0° |
| C9 | N2 | C8 | H14 | 180.0° | 180.0° |
| C9 | N2 | C8 | S1 | 6.3° | 0.1° |
| C9 | N2 | C8 | N1 | 174.9° | 180.0° |
| N2 | C9 | H11 | H12 | 118.2° | 120.0° |
| N2 | C8 | S1 | N1 | 178.7° | 179.9° |
| N2 | C8 | N1 | C7 | 178.2° | 174.6° |
| C8 | N2 | C9 | H11 | 78.6° | 60.0° |
| C8 | N2 | C9 | H12 | 40.2° | 60.0° |
| N2 | C8 | N1 | H13 | 1.8° | 5.5° |
| S1 | C8 | N1 | C7 | 3.0° | 5.5° |
| S1 | C8 | N1 | H13 | 177.0° | 174.5° |
| S1 | C8 | N2 | H14 | 173.8° | 179.9° |
| C8 | N1 | C7 | H13 | 180.0° | 180.0° |
| C8 | N1 | C7 | C2 | 84.8° | 135.9° |
| C8 | N1 | C7 | C6 | 94.6° | 44.4° |
| N1 | C8 | N2 | H14 | 5.0° | 0.0° |
| N1 | C7 | C2 | C1 | 0.5° | 0.0° |
| N1 | C7 | C2 | C6 | 179.4° | 179.7° |
| N1 | C7 | C2 | C3 | 179.8° | 179.7° |
| N1 | C7 | C6 | C5 | 179.8° | 179.7° |
| N1 | C7 | C6 | H10 | 0.3° | 0.0° |
| C1 | C2 | C7 | C3 | 179.7° | 179.7° |
| C1 | C2 | C7 | C6 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C1 | H1 | H2 | 119.9° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 0.0° | 0.1° |
| C2 | C7 | C6 | C5 | 0.3° | 0.6° |
| C7 | C2 | C3 | C4 | 0.3° | 0.4° |
| C7 | C2 | C1 | H1 | 90.2° | 90.3° |
| C7 | C2 | C1 | H2 | 149.8° | 29.7° |
| C7 | C2 | C1 | H3 | 29.8° | 149.7° |
| C7 | C2 | C3 | H7 | 179.7° | 179.8° |
| C2 | C7 | C6 | H10 | 179.7° | 179.6° |
| C2 | C7 | N1 | H13 | 95.2° | 44.1° |
| C6 | C7 | C2 | C3 | 0.3° | 0.6° |
| C7 | C6 | C5 | H10 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.3° | 0.3° |
| C7 | C6 | C5 | H9 | 179.7° | 179.7° |
| C6 | C7 | N1 | H13 | 85.4° | 135.6° |
| C2 | C3 | C4 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C1 | H1 | 90.1° | 90.0° |
| C3 | C2 | C1 | H2 | 29.9° | 150.0° |
| C3 | C2 | C1 | H3 | 149.9° | 30.0° |
| C2 | C3 | C4 | H8 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C6 | C5 | C4 | H8 | 179.8° | 180.0° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | H9 | 179.7° | 180.0° |
| C5 | C4 | C3 | H7 | 179.7° | 179.9° |
| C4 | C5 | C6 | H10 | 179.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H5 | 0.5° | 0.0° |
| H5 | C12 | C13 | H6 | 0.2° | 0.2° |
| H7 | C3 | C4 | H8 | 0.2° | 0.1° |
| H8 | C4 | C5 | H9 | 0.2° | 0.0° |
| H9 | C5 | C6 | H10 | 0.3° | 0.1° |
| H11 | C9 | N2 | H14 | 101.4° | 120.0° |
| H12 | C9 | N2 | H14 | 139.8° | 120.0° |
