5US
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C12 | sing | 1.43Å | 1.44Å | |
| C15 | O16 | sing | 1.43Å | 1.45Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| O18 | C11 | sing | 1.43Å | 1.43Å | |
| C13 | O14 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| O14 | C09 | sing | 1.43Å | 1.42Å | |
| O19 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C09 | sing | 1.53Å | 1.51Å | |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C09 | O08 | sing | 1.43Å | 1.39Å | |
| O08 | C07 | sing | 1.36Å | 1.42Å | |
| C02 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.44Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | C20 | sing | 1.48Å | 1.54Å | |
| C29 | N28 | sing | 1.47Å | 1.44Å | |
| C25 | C20 | doub | 1.39Å | 1.51Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| N28 | C26 | sing | 1.35Å | 1.47Å | |
| C20 | C21 | sing | 1.39Å | 1.34Å | Aromatic |
| C26 | O27 | doub | 1.22Å | 1.23Å | |
| C26 | C24 | sing | 1.48Å | 1.53Å | |
| C24 | C23 | doub | 1.40Å | 1.50Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.53Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å | |
| O17 | H171 | sing | 0.97Å | 0.95Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å | |
| O19 | H191 | sing | 0.97Å | 0.95Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C12 | C13 | 112.6° | 109.5° |
| O17 | C12 | C11 | 109.3° | 109.5° |
| O17 | C12 | H121 | 109.0° | 109.6° |
| C12 | O17 | H171 | 109.5° | 114.0° |
| O16 | C15 | C13 | 107.9° | 109.5° |
| O16 | C15 | H151 | 109.9° | 109.5° |
| O16 | C15 | H152 | 109.8° | 109.5° |
| C15 | O16 | H161 | 109.5° | 114.0° |
| C15 | C13 | C12 | 111.9° | 109.5° |
| C15 | C13 | O14 | 108.6° | 109.5° |
| C15 | C13 | H131 | 109.0° | 109.5° |
| C13 | C15 | H151 | 109.9° | 109.5° |
| C13 | C15 | H152 | 109.9° | 109.5° |
| C13 | C12 | C11 | 109.8° | 109.1° |
| C12 | C13 | O14 | 107.3° | 109.4° |
| C12 | C13 | H131 | 109.2° | 109.5° |
| C13 | C12 | H121 | 108.0° | 109.5° |
| C12 | C11 | O18 | 109.4° | 109.6° |
| C12 | C11 | C10 | 111.5° | 109.1° |
| C12 | C11 | H111 | 108.6° | 109.6° |
| C11 | C12 | H121 | 108.1° | 109.5° |
| O18 | C11 | C10 | 109.2° | 109.5° |
| O18 | C11 | H111 | 109.6° | 109.5° |
| C11 | O18 | H181 | 109.5° | 114.0° |
| C13 | O14 | C09 | 118.8° | 114.1° |
| O14 | C13 | H131 | 110.7° | 109.5° |
| C11 | C10 | O19 | 112.0° | 109.5° |
| C11 | C10 | C09 | 108.5° | 109.1° |
| C11 | C10 | H101 | 108.7° | 109.5° |
| C10 | C11 | H111 | 108.6° | 109.5° |
| O14 | C09 | C10 | 109.8° | 109.5° |
| O14 | C09 | O08 | 109.7° | 109.5° |
| O14 | C09 | H091 | 111.8° | 109.5° |
| O19 | C10 | C09 | 108.8° | 109.6° |
| O19 | C10 | H101 | 109.9° | 109.5° |
| C10 | O19 | H191 | 109.5° | 114.0° |
| C10 | C09 | O08 | 102.5° | 109.5° |
| C09 | C10 | H101 | 108.8° | 109.6° |
| C10 | C09 | H091 | 110.5° | 109.4° |
| C01 | C02 | C07 | 120.1° | 119.9° |
| C01 | C02 | C03 | 118.8° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C09 | O08 | C07 | 117.9° | 117.0° |
| O08 | C09 | H091 | 112.2° | 109.4° |
| O08 | C07 | C02 | 117.4° | 119.9° |
| O08 | C07 | C06 | 125.7° | 120.0° |
| C07 | C02 | C03 | 121.1° | 120.1° |
| C02 | C07 | C06 | 116.9° | 120.1° |
| C02 | C03 | C04 | 125.3° | 119.9° |
| C02 | C03 | H031 | 117.3° | 120.1° |
| C07 | C06 | C05 | 121.1° | 120.1° |
| C07 | C06 | H061 | 119.4° | 120.0° |
| C03 | C04 | C05 | 115.5° | 119.8° |
| C03 | C04 | C20 | 121.0° | 120.1° |
| C04 | C03 | H031 | 117.4° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C05 | C06 | H061 | 119.4° | 120.0° |
| C05 | C04 | C20 | 123.5° | 120.1° |
| C04 | C05 | H051 | 120.0° | 120.0° |
| C04 | C20 | C25 | 120.7° | 120.1° |
| C04 | C20 | C21 | 118.4° | 120.1° |
| C29 | N28 | C26 | 124.6° | 120.0° |
| C29 | N28 | H281 | 117.7° | 120.0° |
| N28 | C29 | H291 | 109.5° | 109.4° |
| N28 | C29 | H293 | 109.4° | 109.5° |
| N28 | C29 | H292 | 109.5° | 109.5° |
| C20 | C25 | C24 | 119.8° | 119.7° |
| C25 | C20 | C21 | 120.8° | 119.9° |
| C20 | C25 | H251 | 120.1° | 120.1° |
| C25 | C24 | C26 | 121.8° | 120.1° |
| C25 | C24 | C23 | 119.6° | 119.8° |
| C24 | C25 | H251 | 120.1° | 120.2° |
| N28 | C26 | O27 | 117.6° | 120.0° |
| N28 | C26 | C24 | 125.3° | 120.0° |
| C26 | N28 | H281 | 117.7° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.2° |
| C20 | C21 | H211 | 120.1° | 119.9° |
| O27 | C26 | C24 | 117.0° | 120.0° |
| C26 | C24 | C23 | 118.7° | 120.1° |
| C24 | C23 | C22 | 120.7° | 120.1° |
| C24 | C23 | H231 | 119.6° | 119.9° |
| C21 | C22 | C23 | 119.3° | 120.3° |
| C22 | C21 | H211 | 120.1° | 119.9° |
| C21 | C22 | H221 | 120.4° | 119.8° |
| C23 | C22 | H221 | 120.4° | 119.9° |
| C22 | C23 | H231 | 119.6° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C12 | C13 | C15 | 64.2° | 62.5° |
| O17 | C12 | C13 | C11 | 122.0° | 119.9° |
| O17 | C12 | C13 | H121 | 120.4° | 120.2° |
| O17 | C12 | C11 | H121 | 118.5° | 120.2° |
| O17 | C12 | C11 | O18 | 57.3° | 63.2° |
| O17 | C12 | C13 | O14 | 176.7° | 177.5° |
| O17 | C12 | C11 | C10 | 178.2° | 176.9° |
| O17 | C12 | C13 | H131 | 56.6° | 57.5° |
| O17 | C12 | C11 | H111 | 62.3° | 57.0° |
| O16 | C15 | C13 | H151 | 119.8° | 120.0° |
| O16 | C15 | C13 | H152 | 119.7° | 120.0° |
| O16 | C15 | C13 | C12 | 64.5° | 175.1° |
| O16 | C15 | C13 | O14 | 53.8° | 65.0° |
| O16 | C15 | C13 | H131 | 174.5° | 55.0° |
| O16 | C15 | H151 | H152 | 120.7° | 120.0° |
| C15 | C13 | C12 | O14 | 119.1° | 120.0° |
| C15 | C13 | C12 | H131 | 120.8° | 120.0° |
| C15 | C13 | C12 | C11 | 173.8° | 177.6° |
| C15 | C13 | O14 | H131 | 119.7° | 120.0° |
| C15 | C13 | O14 | C09 | 179.1° | 178.9° |
| C13 | C15 | H151 | H152 | 120.7° | 120.0° |
| C15 | C13 | C12 | H121 | 56.2° | 57.7° |
| C13 | C15 | O16 | H161 | 180.0° | 180.0° |
| C13 | C12 | C11 | H121 | 117.5° | 119.9° |
| C13 | C12 | C11 | O18 | 178.7° | 176.9° |
| C12 | C13 | O14 | H131 | 119.2° | 120.0° |
| C13 | C12 | C11 | C10 | 57.9° | 57.0° |
| C12 | C13 | O14 | C09 | 58.0° | 61.2° |
| C12 | C13 | C15 | H151 | 55.3° | 55.0° |
| C12 | C13 | C15 | H152 | 175.8° | 64.9° |
| C13 | C12 | C11 | H111 | 61.7° | 62.9° |
| C13 | C12 | O17 | H171 | 180.0° | 180.0° |
| C12 | C11 | O18 | C10 | 122.2° | 119.6° |
| C12 | C11 | O18 | H111 | 118.9° | 120.2° |
| C11 | C12 | C13 | O14 | 54.7° | 57.6° |
| C12 | C11 | C10 | H111 | 119.6° | 119.9° |
| C12 | C11 | C10 | O19 | 64.1° | 63.0° |
| C12 | C11 | C10 | C09 | 56.1° | 57.0° |
| C12 | C11 | C10 | H101 | 174.3° | 176.9° |
| C11 | C12 | C13 | H131 | 65.4° | 62.4° |
| C11 | C12 | O17 | H171 | 57.7° | 60.3° |
| C12 | C11 | O18 | H181 | 180.0° | 179.6° |
| O18 | C11 | C10 | H111 | 119.5° | 120.1° |
| O18 | C11 | C10 | O19 | 56.9° | 57.0° |
| O18 | C11 | C10 | C09 | 177.1° | 176.9° |
| O18 | C11 | C10 | H101 | 64.8° | 63.1° |
| O18 | C11 | C12 | H121 | 61.2° | 57.0° |
| C13 | O14 | C09 | C10 | 58.1° | 61.2° |
| C13 | O14 | C09 | O08 | 53.8° | 58.8° |
| O14 | C13 | C15 | H151 | 173.6° | 175.0° |
| O14 | C13 | C15 | H152 | 65.9° | 55.0° |
| C13 | O14 | C09 | H091 | 178.9° | 178.8° |
| O14 | C13 | C12 | H121 | 62.9° | 62.3° |
| C11 | C10 | C09 | O14 | 52.8° | 57.6° |
| C11 | C10 | O19 | C09 | 120.0° | 119.7° |
| C11 | C10 | O19 | H101 | 121.0° | 120.1° |
| C11 | C10 | C09 | H101 | 118.2° | 119.9° |
| C11 | C10 | C09 | O08 | 63.7° | 62.4° |
| C11 | C10 | C09 | H091 | 176.5° | 177.6° |
| C10 | C11 | C12 | H121 | 59.6° | 62.9° |
| C10 | C11 | O18 | H181 | 57.7° | 60.0° |
| C11 | C10 | O19 | H191 | 180.0° | 179.7° |
| O14 | C09 | C10 | O19 | 69.3° | 62.3° |
| O14 | C09 | C10 | O08 | 116.5° | 120.0° |
| O14 | C09 | C10 | H091 | 123.7° | 120.0° |
| O14 | C09 | O08 | H091 | 124.9° | 120.1° |
| O14 | C09 | O08 | C07 | 61.1° | 70.0° |
| O14 | C09 | C10 | H101 | 171.0° | 177.5° |
| C09 | O14 | C13 | H131 | 61.2° | 58.8° |
| O19 | C10 | C09 | H101 | 119.8° | 120.2° |
| O19 | C10 | C09 | O08 | 174.2° | 177.6° |
| O19 | C10 | C09 | H091 | 54.4° | 57.7° |
| O19 | C10 | C11 | H111 | 176.4° | 177.1° |
| C10 | C09 | O08 | H091 | 118.6° | 119.9° |
| C10 | C09 | O08 | C07 | 177.6° | 170.0° |
| C09 | C10 | C11 | H111 | 63.5° | 62.9° |
| C09 | C10 | O19 | H191 | 60.1° | 60.0° |
| C01 | C02 | C07 | O08 | 1.2° | 0.0° |
| C01 | C02 | C07 | C03 | 179.4° | 179.8° |
| C01 | C02 | C07 | C06 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.1° | 0.1° |
| C09 | O08 | C07 | C02 | 166.8° | 179.9° |
| C09 | O08 | C07 | C06 | 14.6° | 0.3° |
| O08 | C09 | C10 | H101 | 54.5° | 57.5° |
| O08 | C07 | C02 | C06 | 178.7° | 179.7° |
| O08 | C07 | C02 | C03 | 179.4° | 179.8° |
| O08 | C07 | C06 | C05 | 178.9° | 179.7° |
| O08 | C07 | C06 | H061 | 1.1° | 0.0° |
| C07 | O08 | C09 | H091 | 63.8° | 50.0° |
| C07 | C02 | C03 | C04 | 0.5° | 0.2° |
| C02 | C07 | C06 | C05 | 0.3° | 0.5° |
| C07 | C02 | C01 | H013 | 89.7° | 90.0° |
| C07 | C02 | C01 | H011 | 150.3° | 150.0° |
| C07 | C02 | C01 | H012 | 30.3° | 30.0° |
| C07 | C02 | C03 | H031 | 179.5° | 179.7° |
| C02 | C07 | C06 | H061 | 179.7° | 179.8° |
| C03 | C02 | C07 | C06 | 0.7° | 0.5° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | C20 | 178.6° | 180.0° |
| C03 | C02 | C01 | H013 | 89.7° | 89.8° |
| C03 | C02 | C01 | H011 | 30.3° | 30.2° |
| C03 | C02 | C01 | H012 | 150.3° | 150.2° |
| C07 | C06 | C05 | H061 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 0.3° | 0.3° |
| C07 | C06 | C05 | H051 | 179.8° | 179.7° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C03 | C04 | C05 | C20 | 178.4° | 180.0° |
| C03 | C04 | C20 | C25 | 142.5° | 179.7° |
| C03 | C04 | C20 | C21 | 39.4° | 0.1° |
| C03 | C04 | C05 | H051 | 179.5° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C20 | 178.9° | 180.0° |
| C05 | C04 | C20 | C25 | 39.1° | 0.3° |
| C05 | C04 | C20 | C21 | 138.9° | 179.9° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| C04 | C20 | C25 | C21 | 178.0° | 179.6° |
| C04 | C20 | C25 | C24 | 178.9° | 179.8° |
| C04 | C20 | C21 | C22 | 179.0° | 180.0° |
| C04 | C20 | C21 | H211 | 1.0° | 0.1° |
| C20 | C04 | C03 | H031 | 1.5° | 0.0° |
| C20 | C04 | C05 | H051 | 1.1° | 0.0° |
| C04 | C20 | C25 | H251 | 1.1° | 0.3° |
| C29 | N28 | C26 | H281 | 180.0° | 180.0° |
| C29 | N28 | C26 | O27 | 179.8° | 0.1° |
| C29 | N28 | C26 | C24 | 0.3° | 180.0° |
| N28 | C29 | H291 | H293 | 120.0° | 120.0° |
| N28 | C29 | H291 | H292 | 120.0° | 120.0° |
| N28 | C29 | H293 | H292 | 120.0° | 120.0° |
| C20 | C25 | C24 | H251 | 180.0° | 179.5° |
| C20 | C25 | C24 | C26 | 179.0° | 179.8° |
| C20 | C25 | C24 | C23 | 0.1° | 0.6° |
| C25 | C20 | C21 | C22 | 1.0° | 0.4° |
| C25 | C20 | C21 | H211 | 179.0° | 179.7° |
| C25 | C24 | C26 | N28 | 21.4° | 179.7° |
| C24 | C25 | C20 | C21 | 0.9° | 0.6° |
| C25 | C24 | C26 | O27 | 158.6° | 0.4° |
| C25 | C24 | C26 | C23 | 179.1° | 179.6° |
| C25 | C24 | C23 | C22 | 0.5° | 0.3° |
| C25 | C24 | C23 | H231 | 179.5° | 180.0° |
| N28 | C26 | O27 | C24 | 180.0° | 179.9° |
| N28 | C26 | C24 | C23 | 159.5° | 0.1° |
| C26 | N28 | C29 | H291 | 180.0° | 60.1° |
| C26 | N28 | C29 | H293 | 60.0° | 60.0° |
| C26 | N28 | C29 | H292 | 60.0° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | H221 | 179.6° | 180.0° |
| C21 | C20 | C25 | H251 | 179.1° | 179.9° |
| O27 | C26 | C24 | C23 | 20.5° | 180.0° |
| O27 | C26 | N28 | H281 | 0.2° | 179.9° |
| C26 | C24 | C23 | C22 | 179.6° | 180.0° |
| C26 | C24 | C23 | H231 | 0.3° | 0.4° |
| C26 | C24 | C25 | H251 | 1.0° | 0.3° |
| C24 | C26 | N28 | H281 | 179.7° | 0.0° |
| C24 | C23 | C22 | C21 | 0.4° | 0.1° |
| C24 | C23 | C22 | H231 | 180.0° | 179.7° |
| C24 | C23 | C22 | H221 | 179.6° | 180.0° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.8° |
| C21 | C22 | C23 | H231 | 179.6° | 179.8° |
| C23 | C22 | C21 | H211 | 179.7° | 179.9° |
| H101 | C10 | C09 | H091 | 65.3° | 62.5° |
| H101 | C10 | C11 | H111 | 54.7° | 57.0° |
| H101 | C10 | O19 | H191 | 59.0° | 60.2° |
| H131 | C13 | C15 | H151 | 65.7° | 65.0° |
| H131 | C13 | C15 | H152 | 54.8° | 175.0° |
| H131 | C13 | C12 | H121 | 177.0° | 177.7° |
| H151 | C15 | O16 | H161 | 60.2° | 60.0° |
| H152 | C15 | O16 | H161 | 60.2° | 60.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.1° |
| H221 | C22 | C23 | H231 | 0.4° | 0.4° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H051 | C05 | C06 | H061 | 0.3° | 0.0° |
| H111 | C11 | C12 | H121 | 179.2° | 177.2° |
| H111 | C11 | O18 | H181 | 61.1° | 60.1° |
| H121 | C12 | O17 | H171 | 60.2° | 59.8° |
| H281 | N28 | C29 | H291 | 0.0° | 119.9° |
| H281 | N28 | C29 | H293 | 120.0° | 120.0° |
| H281 | N28 | C29 | H292 | 120.0° | 0.0° |
| H291 | C29 | H293 | H292 | 120.0° | 120.0° |
