3UF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | sing | 1.43Å | 1.40Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| S11 | C12 | sing | 1.81Å | 1.83Å | |
| S11 | C8 | sing | 1.76Å | 1.82Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.79Å | |
| N3 | S2 | sing | 1.66Å | 1.70Å | |
| S2 | O4 | doub | 1.42Å | 1.48Å | |
| S2 | O1 | doub | 1.42Å | 1.54Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C12 | 107.3° | 109.5° |
| O14 | C13 | H9 | 110.0° | 109.5° |
| O14 | C13 | H10 | 110.0° | 109.4° |
| C13 | O14 | H11 | 109.5° | 114.0° |
| C13 | C12 | S11 | 111.0° | 109.5° |
| C13 | C12 | H7 | 109.1° | 109.4° |
| C13 | C12 | H8 | 109.1° | 109.6° |
| C12 | C13 | H9 | 110.0° | 109.4° |
| C12 | C13 | H10 | 110.0° | 109.6° |
| C12 | S11 | C8 | 104.6° | 103.0° |
| S11 | C12 | H7 | 109.1° | 109.4° |
| S11 | C12 | H8 | 109.1° | 109.4° |
| S11 | C8 | C7 | 118.9° | 120.1° |
| S11 | C8 | C9 | 121.0° | 120.1° |
| C7 | C8 | C9 | 120.1° | 119.8° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C8 | C7 | H6 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.3° | 119.9° |
| C8 | C9 | H5 | 120.4° | 120.1° |
| C7 | C6 | C5 | 117.9° | 120.1° |
| C7 | C6 | H1 | 121.1° | 119.9° |
| C6 | C7 | H6 | 119.6° | 120.0° |
| C9 | C10 | C5 | 119.0° | 120.1° |
| C9 | C10 | H4 | 120.5° | 120.0° |
| C10 | C9 | H5 | 120.4° | 120.0° |
| C6 | C5 | C10 | 122.8° | 120.1° |
| C6 | C5 | S2 | 116.4° | 119.9° |
| C5 | C6 | H1 | 121.1° | 120.0° |
| C10 | C5 | S2 | 120.7° | 119.9° |
| C5 | C10 | H4 | 120.5° | 120.0° |
| C5 | S2 | N3 | 115.9° | 107.2° |
| C5 | S2 | O4 | 106.9° | 106.4° |
| C5 | S2 | O1 | 107.3° | 106.4° |
| N3 | S2 | O4 | 109.7° | 106.4° |
| N3 | S2 | O1 | 106.7° | 106.4° |
| S2 | N3 | H2 | 109.5° | 120.0° |
| S2 | N3 | H3 | 109.5° | 120.0° |
| O4 | S2 | O1 | 110.2° | 123.2° |
| H2 | N3 | H3 | 109.4° | 120.0° |
| H7 | C12 | H8 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C12 | H9 | 119.7° | 119.9° |
| O14 | C13 | C12 | H10 | 119.6° | 120.0° |
| O14 | C13 | C12 | S11 | 149.2° | 180.0° |
| O14 | C13 | C12 | H7 | 90.6° | 60.1° |
| O14 | C13 | C12 | H8 | 28.9° | 60.0° |
| O14 | C13 | H9 | H10 | 121.0° | 120.0° |
| C13 | C12 | S11 | H7 | 120.2° | 119.9° |
| C13 | C12 | S11 | H8 | 120.2° | 120.1° |
| C13 | C12 | S11 | C8 | 144.5° | 180.0° |
| C13 | C12 | H7 | H8 | 119.3° | 120.1° |
| C12 | C13 | H9 | H10 | 121.0° | 120.1° |
| C12 | C13 | O14 | H11 | 180.0° | 179.9° |
| C12 | S11 | C8 | C7 | 73.5° | 180.0° |
| C12 | S11 | C8 | C9 | 107.8° | 0.5° |
| S11 | C12 | H7 | H8 | 119.3° | 120.0° |
| S11 | C12 | C13 | H9 | 29.5° | 60.1° |
| S11 | C12 | C13 | H10 | 91.2° | 60.0° |
| S11 | C8 | C7 | C9 | 178.7° | 179.5° |
| S11 | C8 | C7 | C6 | 179.9° | 180.0° |
| S11 | C8 | C9 | C10 | 179.2° | 179.7° |
| S11 | C8 | C9 | H5 | 0.8° | 0.3° |
| S11 | C8 | C7 | H6 | 0.1° | 0.5° |
| C8 | S11 | C12 | H7 | 24.3° | 60.0° |
| C8 | S11 | C12 | H8 | 95.2° | 59.9° |
| C8 | C7 | C6 | H6 | 180.0° | 179.5° |
| C7 | C8 | C9 | C10 | 2.1° | 0.2° |
| C8 | C7 | C6 | C5 | 0.8° | 0.6° |
| C8 | C7 | C6 | H1 | 179.1° | 179.7° |
| C7 | C8 | C9 | H5 | 177.9° | 179.8° |
| C9 | C8 | C7 | C6 | 1.2° | 0.5° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 2.7° | 0.1° |
| C8 | C9 | C10 | H4 | 177.3° | 180.0° |
| C9 | C8 | C7 | H6 | 178.8° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.7° |
| C7 | C6 | C5 | C10 | 1.6° | 0.3° |
| C7 | C6 | C5 | S2 | 177.9° | 179.7° |
| C9 | C10 | C5 | C6 | 2.5° | 0.0° |
| C9 | C10 | C5 | H4 | 180.0° | 179.9° |
| C9 | C10 | C5 | S2 | 178.7° | 180.0° |
| C6 | C5 | C10 | S2 | 176.1° | 180.0° |
| C6 | C5 | S2 | N3 | 59.3° | 90.0° |
| C6 | C5 | S2 | O4 | 63.3° | 156.4° |
| C6 | C5 | S2 | O1 | 178.5° | 23.5° |
| C6 | C5 | C10 | H4 | 177.5° | 180.0° |
| C5 | C6 | C7 | H6 | 179.1° | 180.0° |
| C10 | C5 | S2 | N3 | 124.3° | 90.0° |
| C10 | C5 | S2 | O4 | 113.1° | 23.6° |
| C10 | C5 | S2 | O1 | 5.1° | 156.5° |
| C10 | C5 | C6 | H1 | 178.4° | 180.0° |
| C5 | C10 | C9 | H5 | 177.3° | 179.9° |
| C5 | S2 | N3 | O4 | 121.1° | 113.5° |
| C5 | S2 | N3 | O1 | 119.5° | 113.5° |
| C5 | S2 | O4 | O1 | 116.3° | 123.0° |
| S2 | C5 | C6 | H1 | 2.1° | 0.0° |
| C5 | S2 | N3 | H2 | 180.0° | 150.0° |
| C5 | S2 | N3 | H3 | 60.0° | 30.0° |
| S2 | C5 | C10 | H4 | 1.3° | 0.0° |
| N3 | S2 | O4 | O1 | 117.2° | 122.9° |
| S2 | N3 | H2 | H3 | 120.0° | 180.0° |
| O4 | S2 | N3 | H2 | 58.8° | 36.5° |
| O4 | S2 | N3 | H3 | 178.8° | 143.6° |
| O1 | S2 | N3 | H2 | 60.5° | 96.5° |
| O1 | S2 | N3 | H3 | 59.5° | 83.5° |
| H1 | C6 | C7 | H6 | 0.9° | 0.2° |
| H4 | C10 | C9 | H5 | 2.7° | 0.0° |
| H7 | C12 | C13 | H9 | 149.7° | 180.0° |
| H7 | C12 | C13 | H10 | 29.0° | 59.9° |
| H8 | C12 | C13 | H9 | 90.7° | 59.9° |
| H8 | C12 | C13 | H10 | 148.6° | 180.0° |
| H9 | C13 | O14 | H11 | 60.4° | 60.0° |
| H10 | C13 | O14 | H11 | 60.3° | 60.0° |
