UI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.42Å | 1.44Å | Aromatic |
| C3 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.43Å | Aromatic |
| C4 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C24 | sing | 1.48Å | 1.49Å | Aromatic |
| C6 | O19 | sing | 1.36Å | 1.43Å | |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.48Å | 1.45Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C16 | N17 | doub | 1.30Å | 1.36Å | |
| C16 | N18 | sing | 1.38Å | 1.31Å | |
| N17 | H17 | sing | 0.97Å | 1.02Å | |
| N18 | H181 | sing | 0.97Å | 1.02Å | |
| N18 | H182 | sing | 0.97Å | 1.02Å | |
| O19 | C20 | sing | 1.43Å | 1.42Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C24 | C25 | doub | 1.37Å | 1.34Å | Aromatic |
| C24 | C28 | sing | 1.41Å | 1.45Å | Aromatic |
| C25 | N26 | sing | 1.35Å | 1.47Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| N26 | N27 | sing | 1.40Å | 1.46Å | Aromatic |
| N26 | S34 | sing | 1.66Å | 1.77Å | |
| N27 | C28 | doub | 1.31Å | 1.36Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| S34 | O35 | doub | 1.42Å | 1.45Å | |
| S34 | O36 | doub | 1.42Å | 1.44Å | |
| S34 | C37 | sing | 1.81Å | 1.78Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 121.1° |
| C2 | C1 | H1 | 119.8° | 119.4° |
| C1 | C2 | C3 | 120.3° | 120.2° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C6 | C1 | H1 | 120.8° | 119.5° |
| C1 | C6 | C5 | 120.8° | 120.6° |
| C1 | C6 | O19 | 125.1° | 119.7° |
| C3 | C2 | H2 | 119.1° | 119.9° |
| C2 | C3 | C4 | 120.1° | 119.5° |
| C2 | C3 | C9 | 118.1° | 120.9° |
| C4 | C3 | C9 | 121.8° | 119.6° |
| C3 | C4 | C5 | 119.6° | 119.3° |
| C3 | C4 | C12 | 118.3° | 119.6° |
| C3 | C9 | C10 | 118.9° | 120.0° |
| C3 | C9 | H9 | 121.6° | 120.0° |
| C5 | C4 | C12 | 122.1° | 121.1° |
| C4 | C5 | C6 | 119.7° | 119.3° |
| C4 | C5 | C24 | 123.8° | 120.3° |
| C4 | C12 | C11 | 119.0° | 119.5° |
| C4 | C12 | H12 | 120.2° | 120.3° |
| C6 | C5 | C24 | 116.2° | 120.4° |
| C5 | C6 | O19 | 114.1° | 119.7° |
| C5 | C24 | C25 | 125.9° | 126.3° |
| C5 | C24 | C28 | 127.4° | 126.3° |
| C6 | O19 | C20 | 121.2° | 106.8° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.9° |
| C9 | C10 | H10 | 118.9° | 119.6° |
| C11 | C10 | H10 | 121.0° | 119.6° |
| C10 | C11 | C12 | 121.9° | 120.5° |
| C10 | C11 | C16 | 119.5° | 119.8° |
| C12 | C11 | C16 | 118.6° | 119.7° |
| C11 | C12 | H12 | 120.8° | 120.2° |
| C11 | C16 | N17 | 120.2° | 120.0° |
| C11 | C16 | N18 | 122.0° | 120.0° |
| N17 | C16 | N18 | 117.8° | 120.0° |
| C16 | N17 | H17 | 116.2° | 120.0° |
| C16 | N18 | H181 | 122.0° | 120.0° |
| C16 | N18 | H182 | 107.7° | 120.0° |
| H181 | N18 | H182 | 107.8° | 120.0° |
| O19 | C20 | H201 | 121.3° | 109.4° |
| O19 | C20 | H202 | 108.0° | 109.5° |
| O19 | C20 | H203 | 108.0° | 109.5° |
| H201 | C20 | H202 | 108.0° | 109.5° |
| H201 | C20 | H203 | 108.0° | 109.5° |
| H202 | C20 | H203 | 101.8° | 109.4° |
| C25 | C24 | C28 | 106.7° | 107.5° |
| C24 | C25 | N26 | 108.7° | 107.6° |
| C24 | C25 | H25 | 121.8° | 126.2° |
| C24 | C28 | N27 | 106.1° | 108.1° |
| C24 | C28 | H28 | 129.4° | 126.0° |
| N26 | C25 | H25 | 129.6° | 126.2° |
| C25 | N26 | N27 | 98.1° | 108.3° |
| C25 | N26 | S34 | 118.9° | 125.8° |
| N27 | N26 | S34 | 125.2° | 125.9° |
| N26 | N27 | C28 | 107.0° | 108.5° |
| N26 | S34 | O35 | 104.9° | 102.8° |
| N26 | S34 | O36 | 102.3° | 102.8° |
| N26 | S34 | C37 | 110.6° | 103.2° |
| N27 | C28 | H28 | 124.6° | 125.9° |
| O35 | S34 | O36 | 117.6° | 122.1° |
| O35 | S34 | C37 | 113.0° | 111.6° |
| O36 | S34 | C37 | 107.6° | 111.7° |
| S34 | C37 | H371 | 110.7° | 109.5° |
| S34 | C37 | H372 | 111.8° | 109.5° |
| S34 | C37 | H373 | 111.8° | 109.5° |
| H371 | C37 | H372 | 111.8° | 109.4° |
| H371 | C37 | H373 | 111.8° | 109.5° |
| H372 | C37 | H373 | 98.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C1 | C2 | C3 | C9 | 176.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.9° | 0.3° |
| C2 | C1 | C6 | O19 | 178.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 2.9° | 0.6° |
| C1 | C6 | C5 | O19 | 179.5° | 179.7° |
| C1 | C6 | C5 | C24 | 171.1° | 179.7° |
| C1 | C6 | O19 | C20 | 12.2° | 0.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.9° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H1 | C1 | C6 | C5 | 178.2° | 179.7° |
| H1 | C1 | C6 | O19 | 1.3° | 0.1° |
| C2 | C3 | C4 | C9 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C2 | C3 | C4 | C12 | 177.1° | 180.0° |
| C2 | C3 | C9 | C10 | 177.4° | 180.0° |
| C2 | C3 | C9 | H9 | 2.6° | 0.0° |
| H2 | C2 | C3 | C4 | 178.5° | 180.0° |
| H2 | C2 | C3 | C9 | 3.2° | 0.1° |
| C3 | C4 | C5 | C12 | 176.5° | 179.8° |
| C3 | C4 | C5 | C6 | 1.7° | 0.5° |
| C3 | C4 | C5 | C24 | 171.8° | 179.8° |
| C4 | C3 | C9 | C10 | 0.8° | 0.0° |
| C4 | C3 | C9 | H9 | 179.2° | 180.0° |
| C3 | C4 | C12 | C11 | 0.7° | 0.0° |
| C3 | C4 | C12 | H12 | 179.3° | 180.0° |
| C9 | C3 | C4 | C5 | 177.7° | 179.7° |
| C9 | C3 | C4 | C12 | 1.1° | 0.0° |
| C3 | C9 | C10 | H9 | 180.0° | 180.0° |
| C3 | C9 | C10 | C11 | 0.2° | 0.0° |
| C3 | C9 | C10 | H10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C24 | 174.0° | 179.7° |
| C4 | C5 | C6 | O19 | 177.6° | 179.8° |
| C5 | C4 | C12 | C11 | 177.3° | 179.7° |
| C5 | C4 | C12 | H12 | 2.8° | 0.2° |
| C4 | C5 | C24 | C25 | 135.8° | 115.3° |
| C4 | C5 | C24 | C28 | 44.8° | 65.1° |
| C12 | C4 | C5 | C6 | 174.8° | 179.7° |
| C12 | C4 | C5 | C24 | 11.7° | 0.0° |
| C4 | C12 | C11 | C10 | 0.1° | 0.0° |
| C4 | C12 | C11 | H12 | 180.0° | 179.9° |
| C4 | C12 | C11 | C16 | 179.6° | 180.0° |
| C5 | C6 | O19 | C20 | 167.3° | 179.7° |
| C6 | C5 | C24 | C25 | 50.6° | 64.4° |
| C6 | C5 | C24 | C28 | 128.9° | 115.2° |
| C24 | C5 | C6 | O19 | 8.4° | 0.1° |
| C5 | C24 | C25 | C28 | 179.6° | 179.7° |
| C5 | C24 | C25 | N26 | 162.3° | 179.9° |
| C5 | C24 | C25 | H25 | 17.6° | 0.3° |
| C5 | C24 | C28 | N27 | 174.1° | 180.0° |
| C5 | C24 | C28 | H28 | 5.9° | 0.1° |
| C6 | O19 | C20 | H201 | 180.0° | 180.0° |
| C6 | O19 | C20 | H202 | 54.7° | 60.0° |
| C6 | O19 | C20 | H203 | 54.7° | 60.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | C16 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C10 | C11 | C12 | C16 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C16 | N17 | 18.1° | 180.0° |
| C10 | C11 | C16 | N18 | 162.3° | 0.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C16 | 0.2° | 0.0° |
| C12 | C11 | C16 | N17 | 162.2° | 0.0° |
| C12 | C11 | C16 | N18 | 17.4° | 180.0° |
| C16 | C11 | C12 | H12 | 0.4° | 0.1° |
| C11 | C16 | N17 | N18 | 179.6° | 180.0° |
| C11 | C16 | N17 | H17 | 171.9° | 180.0° |
| C11 | C16 | N18 | H181 | 180.0° | 180.0° |
| C11 | C16 | N18 | H182 | 54.8° | 0.0° |
| N17 | C16 | N18 | H181 | 0.4° | 0.0° |
| N17 | C16 | N18 | H182 | 125.6° | 180.0° |
| N18 | C16 | N17 | H17 | 8.5° | 0.0° |
| C16 | N18 | H181 | H182 | 125.2° | 180.0° |
| O19 | C20 | H201 | H202 | 125.3° | 120.1° |
| O19 | C20 | H201 | H203 | 125.3° | 120.0° |
| O19 | C20 | H202 | H203 | 113.6° | 120.0° |
| H201 | C20 | H202 | H203 | 113.6° | 120.0° |
| C24 | C25 | N26 | H25 | 180.0° | 179.7° |
| C24 | C25 | N26 | N27 | 32.6° | 0.3° |
| C24 | C25 | N26 | S34 | 170.6° | 179.8° |
| C25 | C24 | C28 | N27 | 5.5° | 0.3° |
| C25 | C24 | C28 | H28 | 174.5° | 179.8° |
| C28 | C24 | C25 | N26 | 18.1° | 0.4° |
| C28 | C24 | C25 | H25 | 161.9° | 180.0° |
| C24 | C28 | N27 | N26 | 27.0° | 0.1° |
| C24 | C28 | N27 | H28 | 180.0° | 179.9° |
| C25 | N26 | N27 | S34 | 134.2° | 179.9° |
| C25 | N26 | N27 | C28 | 35.8° | 0.2° |
| C25 | N26 | S34 | O35 | 176.8° | 154.1° |
| C25 | N26 | S34 | O36 | 59.9° | 26.4° |
| C25 | N26 | S34 | C37 | 54.6° | 89.8° |
| H25 | C25 | N26 | N27 | 147.4° | 180.0° |
| H25 | C25 | N26 | S34 | 9.4° | 0.1° |
| N26 | N27 | C28 | H28 | 153.0° | 180.0° |
| N27 | N26 | S34 | O35 | 57.4° | 26.1° |
| N27 | N26 | S34 | O36 | 65.9° | 153.7° |
| N27 | N26 | S34 | C37 | 179.6° | 90.0° |
| S34 | N26 | N27 | C28 | 170.0° | 180.0° |
| N26 | S34 | O35 | O36 | 112.9° | 114.3° |
| N26 | S34 | O35 | C37 | 120.6° | 109.9° |
| N26 | S34 | O36 | C37 | 116.6° | 110.0° |
| N26 | S34 | C37 | H371 | 180.0° | 60.0° |
| N26 | S34 | C37 | H372 | 54.7° | 180.0° |
| N26 | S34 | C37 | H373 | 54.7° | 59.9° |
| O35 | S34 | O36 | C37 | 129.0° | 135.7° |
| O35 | S34 | C37 | H371 | 62.7° | 169.7° |
| O35 | S34 | C37 | H372 | 62.6° | 70.3° |
| O35 | S34 | C37 | H373 | 172.1° | 49.8° |
| O36 | S34 | C37 | H371 | 68.9° | 49.7° |
| O36 | S34 | C37 | H372 | 165.8° | 70.2° |
| O36 | S34 | C37 | H373 | 56.3° | 169.7° |
| S34 | C37 | H371 | H372 | 125.3° | 120.0° |
| S34 | C37 | H371 | H373 | 125.3° | 120.0° |
| S34 | C37 | H372 | H373 | 117.7° | 120.0° |
| H371 | C37 | H372 | H373 | 117.7° | 120.0° |
