U4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| O03 | C02 | doub | 1.21Å | 1.20Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C05 | N04 | sing | 1.40Å | 1.48Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.42Å | |
| O12 | C11 | doub | 1.21Å | 1.19Å | |
| C13 | C11 | sing | 1.51Å | 1.53Å | |
| N14 | C13 | sing | 1.47Å | 1.44Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| S16 | N14 | sing | 1.66Å | 1.69Å | |
| O17 | S16 | doub | 1.42Å | 1.48Å | |
| O18 | S16 | doub | 1.42Å | 1.43Å | |
| C19 | S16 | sing | 1.76Å | 1.80Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| F26 | C25 | sing | 1.40Å | 1.39Å | |
| F27 | C25 | sing | 1.40Å | 1.36Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C28 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.40Å | 1.45Å | |
| C29 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 123.1° | 120.0° |
| C01 | C02 | N04 | 116.4° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| O03 | C02 | N04 | 120.4° | 120.0° |
| C02 | N04 | C05 | 125.3° | 120.0° |
| C02 | N04 | H041 | 117.4° | 120.0° |
| N04 | C05 | C06 | 123.4° | 120.0° |
| N04 | C05 | C29 | 118.4° | 120.1° |
| C05 | N04 | H041 | 117.4° | 120.0° |
| C05 | C06 | C07 | 120.5° | 120.0° |
| C06 | C05 | C29 | 118.1° | 119.9° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | C08 | 120.4° | 120.1° |
| C07 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | H071 | 119.8° | 119.9° |
| C07 | C08 | C09 | 119.0° | 120.1° |
| C08 | C07 | H071 | 119.8° | 120.0° |
| C07 | C08 | H081 | 120.5° | 120.0° |
| C08 | C09 | N10 | 124.4° | 120.1° |
| C08 | C09 | C29 | 120.2° | 119.9° |
| C09 | C08 | H081 | 120.5° | 119.9° |
| N10 | C11 | O12 | 123.2° | 120.0° |
| N10 | C11 | C13 | 116.3° | 120.0° |
| C11 | N10 | C09 | 126.9° | 120.0° |
| C11 | N10 | H101 | 116.5° | 119.9° |
| O12 | C11 | C13 | 120.5° | 120.0° |
| C11 | C13 | N14 | 104.4° | 109.5° |
| C11 | C13 | H131 | 110.7° | 109.5° |
| C11 | C13 | H132 | 110.7° | 109.5° |
| C13 | N14 | C15 | 116.8° | 120.0° |
| C13 | N14 | S16 | 113.6° | 120.0° |
| N14 | C13 | H131 | 110.7° | 109.4° |
| N14 | C13 | H132 | 110.7° | 109.4° |
| C15 | N14 | S16 | 121.8° | 120.0° |
| N14 | C15 | H152 | 109.5° | 109.5° |
| N14 | C15 | H153 | 109.5° | 109.5° |
| N14 | C15 | H151 | 109.5° | 109.5° |
| N14 | S16 | O17 | 104.7° | 106.4° |
| N14 | S16 | O18 | 113.9° | 106.4° |
| N14 | S16 | C19 | 109.7° | 107.2° |
| O17 | S16 | O18 | 112.7° | 123.1° |
| O17 | S16 | C19 | 109.8° | 106.4° |
| O18 | S16 | C19 | 106.0° | 106.4° |
| S16 | C19 | C20 | 117.0° | 120.0° |
| S16 | C19 | C28 | 119.5° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C20 | C19 | C28 | 123.5° | 120.0° |
| C19 | C20 | H201 | 120.3° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C20 | C21 | C23 | 118.6° | 120.0° |
| C21 | C20 | H201 | 120.3° | 120.0° |
| C22 | C21 | C23 | 121.0° | 120.0° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C23 | C24 | 120.9° | 120.0° |
| C21 | C23 | H231 | 119.5° | 120.0° |
| C23 | C24 | C25 | 118.9° | 120.0° |
| C23 | C24 | C28 | 121.7° | 120.0° |
| C24 | C23 | H231 | 119.5° | 120.0° |
| F26 | C25 | F27 | 108.0° | 109.4° |
| F26 | C25 | C24 | 107.2° | 109.5° |
| F26 | C25 | H251 | 111.7° | 109.5° |
| F27 | C25 | C24 | 107.6° | 109.5° |
| F27 | C25 | H251 | 112.2° | 109.4° |
| C25 | C24 | C28 | 119.3° | 120.0° |
| C24 | C25 | H251 | 109.9° | 109.5° |
| C24 | C28 | C19 | 115.8° | 120.0° |
| C24 | C28 | H281 | 122.1° | 120.0° |
| N10 | C09 | C29 | 115.3° | 120.0° |
| C09 | N10 | H101 | 116.6° | 120.0° |
| C09 | C29 | C05 | 121.8° | 119.9° |
| C09 | C29 | H291 | 119.1° | 120.1° |
| C05 | C29 | H291 | 119.1° | 120.1° |
| C19 | C28 | H281 | 122.1° | 120.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.4° | 109.4° |
| H223 | C22 | H221 | 109.5° | 109.4° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 179.2° | 179.9° |
| C01 | C02 | N04 | C05 | 178.3° | 175.4° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 1.7° | 4.7° |
| O03 | C02 | N04 | C05 | 2.4° | 4.5° |
| O03 | C02 | C01 | H012 | 0.0° | 90.0° |
| O03 | C02 | C01 | H013 | 120.0° | 29.9° |
| O03 | C02 | C01 | H011 | 120.0° | 150.0° |
| O03 | C02 | N04 | H041 | 177.6° | 175.4° |
| C02 | N04 | C05 | H041 | 180.0° | 179.9° |
| C02 | N04 | C05 | C06 | 35.8° | 144.7° |
| C02 | N04 | C05 | C29 | 147.6° | 35.1° |
| N04 | C02 | C01 | H012 | 179.3° | 90.1° |
| N04 | C02 | C01 | H013 | 59.2° | 150.0° |
| N04 | C02 | C01 | H011 | 60.7° | 29.9° |
| N04 | C05 | C06 | C29 | 176.6° | 179.7° |
| N04 | C05 | C06 | C07 | 177.7° | 180.0° |
| N04 | C05 | C29 | C09 | 178.2° | 179.8° |
| N04 | C05 | C06 | H061 | 2.3° | 0.1° |
| N04 | C05 | C29 | H291 | 1.7° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.1° |
| C06 | C05 | C29 | C09 | 1.5° | 0.5° |
| C05 | C06 | C07 | H071 | 179.8° | 180.0° |
| C06 | C05 | C29 | H291 | 178.5° | 179.7° |
| C06 | C05 | N04 | H041 | 144.2° | 35.4° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.1° | 0.2° |
| C07 | C06 | C05 | C29 | 1.1° | 0.3° |
| C06 | C07 | C08 | H081 | 178.9° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | N10 | 179.1° | 179.9° |
| C07 | C08 | C09 | C29 | 0.7° | 0.4° |
| C08 | C07 | C06 | H061 | 179.8° | 179.9° |
| C08 | C09 | N10 | C11 | 0.2° | 35.0° |
| C08 | C09 | N10 | C29 | 178.5° | 179.7° |
| C08 | C09 | C29 | C05 | 0.6° | 0.5° |
| C09 | C08 | C07 | H071 | 178.9° | 180.0° |
| C08 | C09 | C29 | H291 | 179.4° | 179.7° |
| C08 | C09 | N10 | H101 | 179.8° | 145.0° |
| N10 | C11 | O12 | C13 | 179.0° | 180.0° |
| N10 | C11 | C13 | N14 | 151.9° | 180.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | C29 | 178.3° | 144.7° |
| N10 | C11 | C13 | H131 | 32.7° | 60.0° |
| N10 | C11 | C13 | H132 | 89.0° | 60.0° |
| O12 | C11 | C13 | N14 | 29.1° | 0.0° |
| O12 | C11 | N10 | C09 | 2.0° | 4.6° |
| O12 | C11 | C13 | H131 | 148.3° | 120.0° |
| O12 | C11 | C13 | H132 | 90.1° | 120.0° |
| O12 | C11 | N10 | H101 | 178.0° | 175.4° |
| C11 | C13 | N14 | H131 | 119.2° | 120.0° |
| C11 | C13 | N14 | H132 | 119.2° | 120.0° |
| C11 | C13 | N14 | C15 | 73.8° | 85.0° |
| C11 | C13 | N14 | S16 | 136.5° | 95.0° |
| C13 | C11 | N10 | C09 | 177.0° | 175.4° |
| C11 | C13 | H131 | H132 | 122.3° | 120.0° |
| C13 | C11 | N10 | H101 | 3.0° | 4.6° |
| C13 | N14 | C15 | S16 | 147.1° | 180.0° |
| C13 | N14 | S16 | O17 | 45.3° | 156.4° |
| C13 | N14 | S16 | O18 | 168.9° | 23.5° |
| C13 | N14 | S16 | C19 | 72.5° | 90.0° |
| N14 | C13 | H131 | H132 | 122.3° | 119.9° |
| C13 | N14 | C15 | H152 | 180.0° | 90.0° |
| C13 | N14 | C15 | H153 | 60.0° | 150.0° |
| C13 | N14 | C15 | H151 | 60.0° | 30.0° |
| C15 | N14 | S16 | O17 | 166.7° | 23.6° |
| C15 | N14 | S16 | O18 | 43.0° | 156.5° |
| C15 | N14 | S16 | C19 | 75.5° | 90.0° |
| C15 | N14 | C13 | H131 | 45.4° | 35.0° |
| C15 | N14 | C13 | H132 | 167.0° | 155.0° |
| N14 | C15 | H152 | H153 | 120.0° | 120.0° |
| N14 | C15 | H152 | H151 | 120.0° | 120.0° |
| N14 | C15 | H153 | H151 | 120.0° | 120.0° |
| N14 | S16 | O17 | O18 | 124.4° | 122.9° |
| N14 | S16 | O17 | C19 | 117.7° | 114.1° |
| N14 | S16 | O18 | C19 | 120.7° | 114.1° |
| N14 | S16 | C19 | C20 | 93.5° | 90.0° |
| N14 | S16 | C19 | C28 | 85.3° | 90.0° |
| S16 | N14 | C13 | H131 | 104.3° | 145.0° |
| S16 | N14 | C13 | H132 | 17.3° | 25.0° |
| S16 | N14 | C15 | H152 | 32.9° | 90.0° |
| S16 | N14 | C15 | H153 | 152.9° | 30.0° |
| S16 | N14 | C15 | H151 | 87.1° | 150.0° |
| O17 | S16 | O18 | C19 | 120.1° | 123.0° |
| O17 | S16 | C19 | C20 | 151.9° | 156.4° |
| O17 | S16 | C19 | C28 | 29.3° | 23.5° |
| O18 | S16 | C19 | C20 | 29.9° | 23.5° |
| O18 | S16 | C19 | C28 | 151.3° | 156.4° |
| S16 | C19 | C20 | C28 | 178.8° | 180.0° |
| S16 | C19 | C20 | C21 | 179.3° | 179.7° |
| S16 | C19 | C28 | C24 | 179.8° | 179.4° |
| S16 | C19 | C20 | H201 | 0.7° | 0.0° |
| S16 | C19 | C28 | H281 | 0.2° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 178.5° | 180.0° |
| C19 | C20 | C21 | C23 | 0.9° | 0.0° |
| C20 | C19 | C28 | C24 | 1.5° | 0.5° |
| C20 | C19 | C28 | H281 | 178.6° | 180.0° |
| C20 | C21 | C22 | C23 | 177.6° | 180.0° |
| C20 | C21 | C23 | C24 | 1.3° | 0.0° |
| C21 | C20 | C19 | C28 | 0.5° | 0.2° |
| C20 | C21 | C22 | H223 | 91.2° | 90.0° |
| C20 | C21 | C22 | H221 | 148.8° | 150.0° |
| C20 | C21 | C22 | H222 | 28.8° | 30.0° |
| C20 | C21 | C23 | H231 | 178.6° | 179.7° |
| C22 | C21 | C23 | C24 | 178.9° | 180.0° |
| C22 | C21 | C20 | H201 | 1.5° | 0.2° |
| C21 | C22 | H223 | H221 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.1° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C21 | C23 | H231 | 1.0° | 0.2° |
| C21 | C23 | C24 | H231 | 180.0° | 179.7° |
| C21 | C23 | C24 | C25 | 179.7° | 180.0° |
| C21 | C23 | C24 | C28 | 0.3° | 0.3° |
| C23 | C21 | C20 | H201 | 179.1° | 179.7° |
| C23 | C21 | C22 | H223 | 91.2° | 89.9° |
| C23 | C21 | C22 | H221 | 28.8° | 30.0° |
| C23 | C21 | C22 | H222 | 148.7° | 150.0° |
| C23 | C24 | C25 | F26 | 124.3° | 120.0° |
| C23 | C24 | C25 | F27 | 119.7° | 120.0° |
| C23 | C24 | C25 | C28 | 179.9° | 179.7° |
| C23 | C24 | C28 | C19 | 1.0° | 0.5° |
| C23 | C24 | C28 | H281 | 179.0° | 180.0° |
| C23 | C24 | C25 | H251 | 2.7° | 0.0° |
| F26 | C25 | F27 | C24 | 115.4° | 120.0° |
| F26 | C25 | F27 | H251 | 123.6° | 120.0° |
| F26 | C25 | C24 | H251 | 121.6° | 120.1° |
| F26 | C25 | C24 | C28 | 55.6° | 60.2° |
| F27 | C25 | C24 | H251 | 122.4° | 119.9° |
| F27 | C25 | C24 | C28 | 60.4° | 59.7° |
| C25 | C24 | C28 | C19 | 178.9° | 179.7° |
| C25 | C24 | C28 | H281 | 1.1° | 0.3° |
| C25 | C24 | C23 | H231 | 0.3° | 0.2° |
| C24 | C28 | C19 | H281 | 180.0° | 179.5° |
| C28 | C24 | C23 | H231 | 179.6° | 180.0° |
| C28 | C24 | C25 | H251 | 177.2° | 179.7° |
| N10 | C09 | C29 | C05 | 178.0° | 179.7° |
| N10 | C09 | C08 | H081 | 0.9° | 0.2° |
| N10 | C09 | C29 | H291 | 2.0° | 0.0° |
| C09 | C29 | C05 | H291 | 180.0° | 179.8° |
| C29 | C09 | C08 | H081 | 179.3° | 179.9° |
| C29 | C09 | N10 | H101 | 1.7° | 35.3° |
| C29 | C05 | C06 | H061 | 178.9° | 179.8° |
| C29 | C05 | N04 | H041 | 32.4° | 144.9° |
| C28 | C19 | C20 | H201 | 179.5° | 180.0° |
| H152 | C15 | H153 | H151 | 120.0° | 120.0° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H061 | C06 | C07 | H071 | 0.2° | 0.1° |
| H071 | C07 | C08 | H081 | 1.1° | 0.2° |
