F83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.75Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.50Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| N2 | C11 | sing | 1.40Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.74Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O1 | C1 | C2 | 108.8° | 109.5° |
| O1 | C1 | H11 | 109.7° | 109.5° |
| O1 | C1 | H12A | 109.9° | 109.4° |
| C2 | C1 | H11 | 109.7° | 109.5° |
| C2 | C1 | H12A | 109.8° | 109.4° |
| C1 | C2 | N1 | 110.2° | 109.6° |
| C1 | C2 | C10 | 109.7° | 109.6° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| H11 | C1 | H12A | 108.9° | 109.5° |
| N1 | C2 | C10 | 108.7° | 108.8° |
| N1 | C2 | H2 | 109.5° | 109.7° |
| C2 | N1 | C3 | 110.3° | 106.7° |
| C2 | N1 | HN1 | 109.2° | 106.7° |
| C10 | C2 | H2 | 110.1° | 109.6° |
| C2 | C10 | C9 | 111.1° | 109.4° |
| C2 | C10 | H101 | 108.9° | 109.4° |
| C2 | C10 | H102 | 108.6° | 109.5° |
| C3 | N1 | HN1 | 109.2° | 106.7° |
| N1 | C3 | C4 | 111.8° | 110.8° |
| N1 | C3 | H31 | 108.7° | 109.3° |
| N1 | C3 | H32 | 108.2° | 109.2° |
| C4 | C3 | H31 | 108.7° | 109.2° |
| C4 | C3 | H32 | 108.2° | 109.2° |
| C3 | C4 | C5 | 119.7° | 118.8° |
| C3 | C4 | C9 | 120.7° | 121.5° |
| H31 | C3 | H32 | 111.3° | 109.2° |
| C5 | C4 | C9 | 119.7° | 119.7° |
| C4 | C5 | C6 | 120.1° | 120.3° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C4 | C9 | C8 | 120.0° | 120.0° |
| C4 | C9 | C10 | 120.6° | 121.0° |
| C6 | C5 | H5 | 119.9° | 119.8° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | S1 | 119.8° | 120.0° |
| C7 | C6 | S1 | 119.9° | 120.1° |
| C6 | C7 | C8 | 119.8° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C6 | S1 | O2 | 110.0° | 105.7° |
| C6 | S1 | O3 | 109.1° | 105.8° |
| C6 | S1 | N2 | 109.4° | 107.4° |
| C8 | C7 | H7 | 120.1° | 120.1° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C9 | C8 | H8 | 119.9° | 119.9° |
| C8 | C9 | C10 | 119.3° | 119.0° |
| C9 | C10 | H101 | 108.9° | 109.5° |
| C9 | C10 | H102 | 108.5° | 109.5° |
| H101 | C10 | H102 | 110.8° | 109.5° |
| O2 | S1 | O3 | 109.3° | 125.4° |
| O2 | S1 | N2 | 110.6° | 105.7° |
| O3 | S1 | N2 | 108.6° | 105.8° |
| S1 | N2 | C11 | 123.8° | 120.0° |
| S1 | N2 | HN2 | 104.9° | 120.0° |
| C11 | N2 | HN2 | 105.0° | 120.0° |
| N2 | C11 | C12 | 121.2° | 120.1° |
| N2 | C11 | C16 | 119.1° | 120.1° |
| C12 | C11 | C16 | 119.7° | 119.8° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C11 | C16 | C15 | 120.3° | 120.0° |
| C11 | C16 | H16 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C13 | C14 | CL1 | 120.8° | 120.0° |
| C15 | C14 | CL1 | 119.1° | 119.9° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 120.0° | 120.1° |
| O1 | C1 | C2 | H12A | 120.3° | 119.9° |
| O1 | C1 | H11 | H12A | 120.3° | 120.0° |
| O1 | C1 | C2 | N1 | 72.5° | 65.7° |
| O1 | C1 | C2 | C10 | 167.8° | 175.0° |
| O1 | C1 | C2 | H2 | 47.5° | 54.8° |
| HO1 | O1 | C1 | C2 | 13.9° | 180.0° |
| HO1 | O1 | C1 | H11 | 106.1° | 60.0° |
| HO1 | O1 | C1 | H12A | 134.1° | 60.1° |
| C2 | C1 | H11 | H12A | 120.2° | 120.0° |
| C1 | C2 | N1 | C10 | 120.3° | 119.8° |
| C1 | C2 | N1 | H2 | 119.4° | 120.3° |
| C1 | C2 | C10 | H2 | 119.4° | 120.2° |
| C1 | C2 | N1 | C3 | 169.7° | 165.6° |
| C1 | C2 | N1 | HN1 | 70.2° | 51.8° |
| C1 | C2 | C10 | C9 | 172.0° | 171.7° |
| C1 | C2 | C10 | H101 | 68.0° | 68.4° |
| C1 | C2 | C10 | H102 | 52.7° | 51.7° |
| H11 | C1 | C2 | N1 | 167.4° | 174.3° |
| H11 | C1 | C2 | C10 | 47.8° | 55.0° |
| H11 | C1 | C2 | H2 | 72.6° | 65.3° |
| H12A | C1 | C2 | N1 | 47.8° | 54.2° |
| H12A | C1 | C2 | C10 | 71.9° | 65.1° |
| H12A | C1 | C2 | H2 | 167.7° | 174.7° |
| N1 | C2 | C10 | H2 | 120.0° | 119.9° |
| C2 | N1 | C3 | HN1 | 120.0° | 113.8° |
| C2 | N1 | C3 | C4 | 52.6° | 56.3° |
| C2 | N1 | C3 | H31 | 172.7° | 64.0° |
| C2 | N1 | C3 | H32 | 66.4° | 176.7° |
| N1 | C2 | C10 | C9 | 51.3° | 51.8° |
| N1 | C2 | C10 | H101 | 171.3° | 171.8° |
| N1 | C2 | C10 | H102 | 68.0° | 68.2° |
| C10 | C2 | N1 | C3 | 70.0° | 74.5° |
| C10 | C2 | N1 | HN1 | 50.0° | 171.6° |
| C2 | C10 | C9 | C4 | 20.1° | 15.4° |
| C2 | C10 | C9 | C8 | 162.5° | 164.6° |
| C2 | C10 | C9 | H101 | 120.0° | 119.9° |
| C2 | C10 | C9 | H102 | 119.3° | 120.0° |
| C2 | C10 | H101 | H102 | 119.3° | 120.0° |
| H2 | C2 | N1 | C3 | 50.3° | 45.3° |
| H2 | C2 | N1 | HN1 | 170.4° | 68.5° |
| H2 | C2 | C10 | C9 | 68.7° | 68.1° |
| H2 | C2 | C10 | H101 | 51.4° | 51.9° |
| H2 | C2 | C10 | H102 | 172.1° | 171.9° |
| N1 | C3 | C4 | H31 | 120.0° | 120.4° |
| N1 | C3 | C4 | H32 | 119.0° | 120.3° |
| N1 | C3 | H31 | H32 | 119.1° | 119.4° |
| N1 | C3 | C4 | C5 | 161.2° | 159.4° |
| N1 | C3 | C4 | C9 | 20.1° | 20.6° |
| HN1 | N1 | C3 | C4 | 67.4° | 170.2° |
| HN1 | N1 | C3 | H31 | 52.7° | 49.8° |
| HN1 | N1 | C3 | H32 | 173.6° | 69.5° |
| C4 | C3 | H31 | H32 | 119.1° | 119.3° |
| C3 | C4 | C5 | C9 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 178.6° | 179.9° |
| C3 | C4 | C5 | H5 | 1.4° | 0.1° |
| C3 | C4 | C9 | C8 | 178.0° | 179.9° |
| C3 | C4 | C9 | C10 | 4.6° | 0.1° |
| H31 | C3 | C4 | C5 | 41.2° | 80.3° |
| H31 | C3 | C4 | C9 | 140.1° | 99.7° |
| H32 | C3 | C4 | C5 | 79.7° | 39.0° |
| H32 | C3 | C4 | C9 | 98.9° | 141.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | S1 | 175.4° | 179.9° |
| C5 | C4 | C9 | C8 | 0.7° | 0.1° |
| C5 | C4 | C9 | C10 | 176.7° | 179.9° |
| C9 | C4 | C5 | C6 | 0.1° | 0.1° |
| C9 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C9 | C8 | C7 | 0.6° | 0.0° |
| C4 | C9 | C8 | C10 | 177.5° | 180.0° |
| C4 | C9 | C8 | H8 | 179.4° | 179.9° |
| C4 | C9 | C10 | H101 | 140.1° | 135.4° |
| C4 | C9 | C10 | H102 | 99.2° | 104.5° |
| C5 | C6 | C7 | S1 | 175.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.7° | 0.2° |
| C5 | C6 | C7 | H7 | 179.3° | 179.9° |
| C5 | C6 | S1 | O2 | 77.3° | 154.3° |
| C5 | C6 | S1 | O3 | 42.5° | 19.5° |
| C5 | C6 | S1 | N2 | 161.1° | 93.1° |
| H5 | C5 | C6 | C7 | 179.4° | 180.0° |
| H5 | C5 | C6 | S1 | 4.6° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | S1 | O2 | 106.7° | 25.6° |
| C7 | C6 | S1 | O3 | 133.5° | 160.4° |
| C7 | C6 | S1 | N2 | 14.9° | 87.0° |
| S1 | C6 | C7 | C8 | 175.3° | 180.0° |
| S1 | C6 | C7 | H7 | 4.7° | 0.0° |
| C6 | S1 | O2 | O3 | 119.7° | 123.1° |
| C6 | S1 | O2 | N2 | 120.9° | 113.7° |
| C6 | S1 | O3 | N2 | 119.1° | 113.7° |
| C6 | S1 | N2 | C11 | 107.7° | 64.5° |
| C6 | S1 | N2 | HN2 | 12.3° | 115.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 176.9° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| C8 | C9 | C10 | H101 | 42.4° | 44.6° |
| C8 | C9 | C10 | H102 | 78.2° | 75.4° |
| H8 | C8 | C9 | C10 | 3.2° | 0.2° |
| C9 | C10 | H101 | H102 | 119.3° | 120.1° |
| O2 | S1 | O3 | N2 | 120.7° | 123.1° |
| O2 | S1 | N2 | C11 | 13.5° | 48.0° |
| O2 | S1 | N2 | HN2 | 133.5° | 132.0° |
| O3 | S1 | N2 | C11 | 133.4° | 177.1° |
| O3 | S1 | N2 | HN2 | 106.6° | 2.8° |
| S1 | N2 | C11 | HN2 | 120.0° | 179.9° |
| S1 | N2 | C11 | C12 | 45.3° | 104.9° |
| S1 | N2 | C11 | C16 | 136.3° | 75.4° |
| N2 | C11 | C12 | C16 | 178.4° | 179.7° |
| N2 | C11 | C12 | C13 | 178.1° | 180.0° |
| N2 | C11 | C12 | H12 | 1.9° | 0.0° |
| N2 | C11 | C16 | C15 | 178.1° | 179.7° |
| N2 | C11 | C16 | H16 | 1.9° | 0.3° |
| HN2 | N2 | C11 | C12 | 74.7° | 75.1° |
| HN2 | N2 | C11 | C16 | 103.7° | 104.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.6° |
| C12 | C11 | C16 | H16 | 179.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C16 | C11 | C12 | H12 | 179.7° | 179.7° |
| C11 | C16 | C15 | C14 | 0.0° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | CL1 | 177.6° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | CL1 | 178.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C14 | C15 | 179.6° | 180.0° |
| H13 | C13 | C14 | CL1 | 2.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| CL1 | C14 | C15 | C16 | 177.7° | 179.7° |
| CL1 | C14 | C15 | H15 | 2.3° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.3° |
