U3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| SE1 | C1 | doub | 1.70Å | 1.85Å | |
| C10 | N3 | sing | 1.39Å | 1.43Å | |
| N3 | C1 | sing | 1.39Å | 1.38Å | |
| C1 | N2 | sing | 1.38Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.39Å | 1.42Å | |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| O18 | S17 | doub | 1.42Å | 1.44Å | |
| O19 | S17 | doub | 1.42Å | 1.42Å | |
| C7 | S17 | sing | 1.76Å | 1.77Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| S17 | N20 | sing | 1.66Å | 1.60Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| N20 | H6 | sing | 0.97Å | 1.00Å | |
| N20 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C13 | C12 | 118.3° | 119.9° |
| F16 | C13 | C14 | 118.4° | 120.0° |
| C12 | C13 | C14 | 122.7° | 120.2° |
| C13 | C12 | C11 | 118.4° | 120.0° |
| C13 | C12 | H4 | 120.8° | 120.0° |
| C13 | C14 | C15 | 118.4° | 120.1° |
| C13 | C14 | H12 | 120.8° | 119.9° |
| C12 | C11 | C10 | 120.6° | 119.9° |
| C12 | C11 | H3 | 119.7° | 120.0° |
| C11 | C12 | H4 | 120.8° | 120.0° |
| C14 | C15 | C10 | 120.5° | 119.9° |
| C14 | C15 | H5 | 119.7° | 120.0° |
| C15 | C14 | H12 | 120.8° | 120.0° |
| C11 | C10 | C15 | 119.0° | 119.9° |
| C11 | C10 | N3 | 121.5° | 120.1° |
| C10 | C11 | H3 | 119.7° | 120.0° |
| C15 | C10 | N3 | 119.2° | 120.0° |
| C10 | C15 | H5 | 119.8° | 120.1° |
| SE1 | C1 | N3 | 119.4° | 120.0° |
| SE1 | C1 | N2 | 121.7° | 120.0° |
| C10 | N3 | C1 | 132.0° | 120.0° |
| C10 | N3 | H8 | 114.0° | 120.0° |
| N3 | C1 | N2 | 118.9° | 119.9° |
| C1 | N3 | H8 | 114.0° | 120.0° |
| C1 | N2 | C4 | 133.1° | 120.0° |
| C1 | N2 | H9 | 113.4° | 120.0° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C5 | C6 | H10 | 120.1° | 119.9° |
| C5 | C4 | N2 | 121.2° | 120.1° |
| C5 | C4 | C9 | 119.3° | 119.8° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C6 | C7 | S17 | 119.1° | 119.9° |
| C6 | C7 | C8 | 120.7° | 120.2° |
| C7 | C6 | H10 | 120.2° | 120.0° |
| N2 | C4 | C9 | 119.5° | 120.1° |
| C4 | N2 | H9 | 113.4° | 120.0° |
| C4 | C9 | C8 | 120.6° | 119.9° |
| C4 | C9 | H2 | 119.7° | 120.1° |
| O18 | S17 | O19 | 117.9° | 123.1° |
| O18 | S17 | C7 | 105.7° | 106.4° |
| O18 | S17 | N20 | 109.5° | 106.4° |
| O19 | S17 | C7 | 107.7° | 106.4° |
| O19 | S17 | N20 | 107.5° | 106.4° |
| S17 | C7 | C8 | 120.2° | 119.9° |
| C7 | S17 | N20 | 108.3° | 107.2° |
| C7 | C8 | C9 | 119.2° | 120.1° |
| C7 | C8 | H11 | 120.4° | 119.9° |
| C8 | C9 | H2 | 119.7° | 120.0° |
| C9 | C8 | H11 | 120.4° | 120.0° |
| S17 | N20 | H6 | 109.5° | 120.0° |
| S17 | N20 | H7 | 109.5° | 120.0° |
| H6 | N20 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C13 | C12 | C14 | 171.2° | 180.0° |
| F16 | C13 | C12 | C11 | 166.0° | 180.0° |
| F16 | C13 | C14 | C15 | 165.8° | 179.7° |
| F16 | C13 | C12 | H4 | 14.0° | 0.0° |
| F16 | C13 | C14 | H12 | 14.2° | 0.1° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 5.4° | 0.4° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H3 | 179.8° | 179.7° |
| C12 | C13 | C14 | H12 | 174.6° | 180.0° |
| C14 | C13 | C12 | C11 | 5.2° | 0.1° |
| C13 | C14 | C15 | H12 | 180.0° | 179.6° |
| C13 | C14 | C15 | C10 | 0.1° | 0.6° |
| C14 | C13 | C12 | H4 | 174.8° | 180.0° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.7° |
| C12 | C11 | C10 | C15 | 5.2° | 0.3° |
| C12 | C11 | C10 | N3 | 168.9° | 179.7° |
| C14 | C15 | C10 | C11 | 5.0° | 0.6° |
| C14 | C15 | C10 | H5 | 180.0° | 179.3° |
| C14 | C15 | C10 | N3 | 169.2° | 179.4° |
| C11 | C10 | C15 | N3 | 174.2° | 180.0° |
| C11 | C10 | N3 | C1 | 12.8° | 43.9° |
| C10 | C11 | C12 | H4 | 179.8° | 180.0° |
| C11 | C10 | C15 | H5 | 175.0° | 180.0° |
| C11 | C10 | N3 | H8 | 167.2° | 136.0° |
| C15 | C10 | N3 | C1 | 161.3° | 136.0° |
| C15 | C10 | C11 | H3 | 174.8° | 180.0° |
| C10 | C15 | C14 | H12 | 179.9° | 179.8° |
| C15 | C10 | N3 | H8 | 18.7° | 44.0° |
| SE1 | C1 | N3 | C10 | 2.8° | 6.2° |
| SE1 | C1 | N3 | N2 | 179.0° | 180.0° |
| SE1 | C1 | N2 | C4 | 1.7° | 6.0° |
| SE1 | C1 | N2 | H9 | 178.3° | 173.9° |
| SE1 | C1 | N3 | H8 | 177.2° | 173.9° |
| C10 | N3 | C1 | H8 | 180.0° | 180.0° |
| C10 | N3 | C1 | N2 | 178.2° | 173.9° |
| N3 | C10 | C11 | H3 | 11.1° | 0.0° |
| N3 | C10 | C15 | H5 | 10.8° | 0.1° |
| N3 | C1 | N2 | C4 | 179.3° | 174.0° |
| N3 | C1 | N2 | H9 | 0.7° | 6.1° |
| C1 | N2 | C4 | C5 | 12.3° | 135.8° |
| C1 | N2 | C4 | H9 | 180.0° | 179.9° |
| C1 | N2 | C4 | C9 | 168.3° | 44.0° |
| N2 | C1 | N3 | H8 | 1.8° | 6.1° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C6 | C5 | C4 | N2 | 179.3° | 179.8° |
| C6 | C5 | C4 | C9 | 0.1° | 0.0° |
| C5 | C6 | C7 | S17 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C5 | C4 | N2 | C9 | 179.4° | 179.8° |
| C5 | C4 | C9 | C8 | 0.5° | 0.1° |
| C5 | C4 | C9 | H2 | 179.5° | 180.0° |
| C5 | C4 | N2 | H9 | 167.7° | 44.1° |
| C4 | C5 | C6 | H10 | 179.1° | 179.9° |
| C6 | C7 | S17 | O18 | 15.1° | 23.5° |
| C6 | C7 | S17 | O19 | 111.6° | 156.4° |
| C6 | C7 | S17 | C8 | 178.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | S17 | N20 | 132.4° | 90.0° |
| C7 | C6 | C5 | H1 | 179.1° | 180.0° |
| C6 | C7 | C8 | H11 | 179.6° | 180.0° |
| N2 | C4 | C9 | C8 | 179.9° | 179.7° |
| N2 | C4 | C5 | H1 | 0.7° | 0.3° |
| N2 | C4 | C9 | H2 | 0.0° | 0.2° |
| C4 | C9 | C8 | C7 | 0.4° | 0.1° |
| C4 | C9 | C8 | H2 | 180.0° | 179.9° |
| C9 | C4 | C5 | H1 | 179.9° | 179.9° |
| C9 | C4 | N2 | H9 | 11.7° | 136.1° |
| C4 | C9 | C8 | H11 | 179.6° | 180.0° |
| O18 | S17 | O19 | C7 | 119.3° | 122.9° |
| O18 | S17 | O19 | N20 | 124.3° | 122.9° |
| O18 | S17 | C7 | N20 | 117.3° | 113.5° |
| O18 | S17 | C7 | C8 | 166.2° | 156.5° |
| O18 | S17 | N20 | H6 | 180.0° | 113.5° |
| O18 | S17 | N20 | H7 | 60.0° | 66.5° |
| O19 | S17 | C7 | N20 | 115.9° | 113.6° |
| O19 | S17 | C7 | C8 | 67.0° | 23.6° |
| O19 | S17 | N20 | H6 | 50.8° | 113.6° |
| O19 | S17 | N20 | H7 | 69.2° | 66.4° |
| S17 | C7 | C8 | C9 | 179.0° | 179.9° |
| C7 | S17 | N20 | H6 | 65.2° | 0.0° |
| C7 | S17 | N20 | H7 | 174.7° | 180.0° |
| S17 | C7 | C6 | H10 | 0.4° | 0.1° |
| S17 | C7 | C8 | H11 | 1.0° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C8 | C7 | S17 | N20 | 48.9° | 90.0° |
| C7 | C8 | C9 | H2 | 179.6° | 180.0° |
| C8 | C7 | C6 | H10 | 179.0° | 179.9° |
| S17 | N20 | H6 | H7 | 120.0° | 179.9° |
| H1 | C5 | C6 | H10 | 0.9° | 0.1° |
| H2 | C9 | C8 | H11 | 0.4° | 0.1° |
| H3 | C11 | C12 | H4 | 0.2° | 0.3° |
| H5 | C15 | C14 | H12 | 0.1° | 0.4° |
