R9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.81Å | 1.79Å | |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| S02 | N04 | sing | 1.66Å | 1.69Å | |
| S02 | O27 | doub | 1.42Å | 1.45Å | |
| N04 | C05 | sing | 1.35Å | 1.43Å | |
| O26 | C05 | doub | 1.21Å | 1.19Å | |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| O25 | C06 | sing | 1.43Å | 1.39Å | |
| O25 | C24 | sing | 1.43Å | 1.38Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C07 | N08 | sing | 1.47Å | 1.46Å | |
| C23 | N08 | sing | 1.47Å | 1.48Å | |
| N08 | C09 | sing | 1.38Å | 1.44Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N22 | doub | 1.33Å | 1.33Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | F17 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C19 | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N18 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.31Å | Aromatic |
| C19 | N20 | sing | 1.33Å | 1.35Å | Aromatic |
| C19 | N18 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | O03 | 109.8° | 110.6° |
| C01 | S02 | N04 | 108.5° | 104.4° |
| C01 | S02 | O27 | 113.3° | 110.6° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| O03 | S02 | N04 | 111.9° | 104.3° |
| O03 | S02 | O27 | 100.9° | 121.0° |
| N04 | S02 | O27 | 112.2° | 104.2° |
| S02 | N04 | C05 | 117.8° | 120.0° |
| S02 | N04 | H041 | 121.1° | 120.0° |
| N04 | C05 | O26 | 119.9° | 120.0° |
| N04 | C05 | C06 | 115.8° | 120.0° |
| C05 | N04 | H041 | 121.1° | 120.0° |
| O26 | C05 | C06 | 124.4° | 120.0° |
| C05 | C06 | O25 | 105.9° | 109.5° |
| C05 | C06 | C07 | 105.8° | 109.5° |
| C05 | C06 | H061 | 108.1° | 109.5° |
| C06 | O25 | C24 | 112.8° | 113.8° |
| O25 | C06 | C07 | 118.2° | 109.2° |
| O25 | C06 | H061 | 110.2° | 109.6° |
| O25 | C24 | C23 | 111.6° | 109.3° |
| O25 | C24 | H241 | 109.0° | 109.5° |
| O25 | C24 | H242 | 109.0° | 109.5° |
| C06 | C07 | N08 | 110.2° | 109.3° |
| C07 | C06 | H061 | 108.1° | 109.5° |
| C06 | C07 | H072 | 109.3° | 109.5° |
| C06 | C07 | H071 | 109.3° | 109.5° |
| C24 | C23 | N08 | 116.1° | 109.3° |
| C24 | C23 | H232 | 107.8° | 109.5° |
| C24 | C23 | H231 | 107.8° | 109.6° |
| C23 | C24 | H241 | 108.9° | 109.5° |
| C23 | C24 | H242 | 108.9° | 109.5° |
| C07 | N08 | C23 | 98.1° | 110.7° |
| C07 | N08 | C09 | 117.7° | 111.0° |
| N08 | C07 | H072 | 109.3° | 109.5° |
| N08 | C07 | H071 | 109.3° | 109.5° |
| C23 | N08 | C09 | 110.8° | 111.0° |
| N08 | C23 | H232 | 107.8° | 109.5° |
| N08 | C23 | H231 | 107.8° | 109.5° |
| N08 | C09 | N22 | 121.3° | 120.8° |
| N08 | C09 | C10 | 118.0° | 120.8° |
| C15 | C16 | C11 | 119.4° | 119.9° |
| C16 | C15 | C14 | 119.6° | 120.2° |
| C15 | C16 | H161 | 120.3° | 120.1° |
| C16 | C15 | H151 | 120.2° | 119.9° |
| C16 | C11 | C10 | 133.0° | 133.8° |
| C16 | C11 | C12 | 120.7° | 120.0° |
| C11 | C16 | H161 | 120.3° | 120.1° |
| C15 | C14 | F17 | 119.6° | 119.7° |
| C15 | C14 | C13 | 121.2° | 120.5° |
| C14 | C15 | H151 | 120.2° | 119.9° |
| N22 | C09 | C10 | 120.6° | 118.5° |
| C09 | N22 | C21 | 119.2° | 120.9° |
| C09 | C10 | C11 | 136.0° | 134.6° |
| C09 | C10 | C19 | 117.9° | 118.7° |
| C10 | C11 | C12 | 106.4° | 106.2° |
| C11 | C10 | C19 | 106.1° | 106.6° |
| C11 | C12 | C13 | 119.5° | 119.4° |
| C11 | C12 | N18 | 108.3° | 108.3° |
| N22 | C21 | N20 | 121.8° | 122.6° |
| N22 | C21 | H211 | 119.1° | 118.7° |
| F17 | C14 | C13 | 119.3° | 119.8° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C14 | C13 | H131 | 120.2° | 120.0° |
| C10 | C19 | N20 | 118.5° | 118.5° |
| C10 | C19 | N18 | 109.1° | 108.4° |
| C13 | C12 | N18 | 132.1° | 132.3° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C12 | N18 | C19 | 110.2° | 110.4° |
| C12 | N18 | H181 | 124.9° | 124.8° |
| C21 | N20 | C19 | 121.9° | 120.8° |
| N20 | C21 | H211 | 119.1° | 118.7° |
| N20 | C19 | N18 | 132.4° | 133.1° |
| C19 | N18 | H181 | 124.9° | 124.8° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | O03 | N04 | 120.6° | 111.7° |
| C01 | S02 | O03 | O27 | 119.9° | 131.6° |
| C01 | S02 | N04 | O27 | 126.0° | 116.1° |
| C01 | S02 | N04 | C05 | 158.6° | 65.0° |
| S02 | C01 | H013 | H012 | 120.0° | 120.0° |
| S02 | C01 | H013 | H011 | 120.0° | 120.0° |
| S02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | S02 | N04 | H041 | 21.5° | 115.0° |
| O03 | S02 | N04 | O27 | 112.6° | 127.8° |
| O03 | S02 | N04 | C05 | 37.2° | 51.1° |
| O03 | S02 | C01 | H013 | 180.0° | 51.6° |
| O03 | S02 | C01 | H012 | 60.0° | 171.6° |
| O03 | S02 | C01 | H011 | 60.0° | 68.4° |
| O03 | S02 | N04 | H041 | 142.8° | 128.9° |
| S02 | N04 | C05 | H041 | 180.0° | 180.0° |
| S02 | N04 | C05 | O26 | 0.1° | 0.0° |
| S02 | N04 | C05 | C06 | 179.8° | 180.0° |
| N04 | S02 | C01 | H013 | 57.4° | 60.0° |
| N04 | S02 | C01 | H012 | 62.7° | 60.0° |
| N04 | S02 | C01 | H011 | 177.3° | 180.0° |
| O27 | S02 | N04 | C05 | 75.4° | 178.9° |
| O27 | S02 | C01 | H013 | 68.0° | 171.6° |
| O27 | S02 | C01 | H012 | 172.0° | 51.6° |
| O27 | S02 | C01 | H011 | 52.0° | 68.4° |
| O27 | S02 | N04 | H041 | 104.5° | 1.1° |
| N04 | C05 | O26 | C06 | 179.9° | 180.0° |
| N04 | C05 | C06 | O25 | 154.3° | 175.2° |
| N04 | C05 | C06 | C07 | 79.4° | 65.0° |
| N04 | C05 | C06 | H061 | 36.3° | 55.0° |
| O26 | C05 | C06 | O25 | 25.6° | 4.7° |
| O26 | C05 | C06 | C07 | 100.7° | 115.0° |
| O26 | C05 | C06 | H061 | 143.6° | 124.9° |
| O26 | C05 | N04 | H041 | 179.9° | 180.0° |
| C05 | C06 | O25 | C07 | 118.3° | 119.9° |
| C05 | C06 | O25 | H061 | 116.7° | 120.2° |
| C05 | C06 | O25 | C24 | 76.2° | 61.2° |
| C05 | C06 | C07 | H061 | 115.6° | 120.1° |
| C05 | C06 | C07 | N08 | 61.5° | 63.1° |
| C05 | C06 | C07 | H072 | 178.4° | 177.0° |
| C05 | C06 | C07 | H071 | 58.6° | 56.8° |
| C06 | C05 | N04 | H041 | 0.3° | 0.0° |
| O25 | C06 | C07 | H061 | 126.0° | 120.0° |
| C06 | O25 | C24 | C23 | 39.7° | 58.7° |
| O25 | C06 | C07 | N08 | 56.9° | 56.9° |
| O25 | C06 | C07 | H072 | 63.2° | 63.1° |
| O25 | C06 | C07 | H071 | 177.0° | 176.8° |
| C06 | O25 | C24 | H241 | 80.6° | 178.6° |
| C06 | O25 | C24 | H242 | 160.0° | 61.3° |
| C24 | O25 | C06 | C07 | 42.2° | 58.7° |
| O25 | C24 | C23 | H241 | 120.3° | 120.0° |
| O25 | C24 | C23 | H242 | 120.3° | 120.0° |
| O25 | C24 | C23 | N08 | 57.7° | 56.8° |
| C24 | O25 | C06 | H061 | 167.2° | 178.6° |
| O25 | C24 | C23 | H232 | 178.7° | 176.8° |
| O25 | C24 | C23 | H231 | 63.3° | 63.2° |
| O25 | C24 | H241 | H242 | 119.1° | 120.1° |
| C06 | C07 | N08 | H072 | 120.1° | 120.0° |
| C06 | C07 | N08 | H071 | 120.1° | 119.9° |
| C06 | C07 | N08 | C23 | 61.1° | 58.6° |
| C06 | C07 | N08 | C09 | 179.7° | 177.6° |
| C06 | C07 | H072 | H071 | 119.7° | 120.1° |
| C24 | C23 | N08 | C07 | 66.1° | 58.6° |
| C24 | C23 | N08 | H232 | 120.9° | 120.0° |
| C24 | C23 | N08 | H231 | 121.0° | 120.0° |
| C24 | C23 | N08 | C09 | 170.0° | 177.6° |
| C24 | C23 | H232 | H231 | 117.0° | 120.1° |
| C23 | C24 | H241 | H242 | 119.0° | 120.1° |
| C07 | N08 | C23 | C09 | 123.8° | 123.8° |
| C07 | N08 | C09 | N22 | 0.5° | 41.9° |
| C07 | N08 | C09 | C10 | 176.3° | 138.1° |
| N08 | C07 | C06 | H061 | 177.1° | 176.9° |
| N08 | C07 | H072 | H071 | 119.7° | 120.0° |
| C07 | N08 | C23 | H232 | 172.9° | 178.6° |
| C07 | N08 | C23 | H231 | 54.8° | 61.4° |
| C23 | N08 | C09 | N22 | 112.2° | 81.7° |
| C23 | N08 | C09 | C10 | 64.6° | 98.3° |
| C23 | N08 | C07 | H072 | 59.1° | 61.4° |
| C23 | N08 | C07 | H071 | 178.8° | 178.5° |
| N08 | C23 | H232 | H231 | 117.0° | 120.0° |
| N08 | C23 | C24 | H241 | 62.6° | 176.8° |
| N08 | C23 | C24 | H242 | 178.1° | 63.1° |
| N08 | C09 | N22 | C10 | 176.7° | 180.0° |
| N08 | C09 | C10 | C11 | 2.8° | 0.0° |
| N08 | C09 | N22 | C21 | 177.3° | 179.9° |
| N08 | C09 | C10 | C19 | 177.2° | 180.0° |
| C09 | N08 | C07 | H072 | 59.6° | 62.4° |
| C09 | N08 | C07 | H071 | 60.2° | 57.7° |
| C09 | N08 | C23 | H232 | 49.1° | 57.6° |
| C09 | N08 | C23 | H231 | 69.0° | 62.4° |
| C15 | C16 | C11 | H161 | 180.0° | 179.7° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 179.9° | 179.9° |
| C15 | C16 | C11 | C12 | 0.6° | 0.0° |
| C16 | C15 | C14 | F17 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C16 | C11 | C10 | C09 | 0.1° | 0.0° |
| C16 | C11 | C10 | C12 | 179.6° | 180.0° |
| C16 | C11 | C10 | C19 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.9° | 0.0° |
| C16 | C11 | C12 | N18 | 179.8° | 180.0° |
| C11 | C16 | C15 | H151 | 179.9° | 180.0° |
| C15 | C14 | F17 | C13 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.7° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| N22 | C09 | C10 | C11 | 179.6° | 180.0° |
| N22 | C09 | C10 | C19 | 0.4° | 0.0° |
| C09 | N22 | C21 | N20 | 0.5° | 0.0° |
| C09 | N22 | C21 | H211 | 179.5° | 180.0° |
| C09 | C10 | C11 | C19 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C09 | N22 | C21 | 0.6° | 0.1° |
| C09 | C10 | C19 | N20 | 0.0° | 0.0° |
| C09 | C10 | C19 | N18 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C10 | C11 | C12 | N18 | 0.5° | 0.0° |
| C11 | C10 | C19 | N20 | 180.0° | 180.0° |
| C11 | C10 | C19 | N18 | 0.1° | 0.0° |
| C10 | C11 | C16 | H161 | 0.1° | 0.3° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C12 | C11 | C10 | C19 | 0.2° | 0.0° |
| C11 | C12 | C13 | N18 | 178.6° | 180.0° |
| C11 | C12 | N18 | C19 | 0.7° | 0.0° |
| C12 | C11 | C16 | H161 | 179.5° | 179.7° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| C11 | C12 | N18 | H181 | 179.4° | 179.9° |
| N22 | C21 | N20 | H211 | 180.0° | 180.0° |
| N22 | C21 | N20 | C19 | 0.1° | 0.0° |
| F17 | C14 | C13 | C12 | 179.7° | 180.0° |
| F17 | C14 | C15 | H151 | 0.1° | 0.0° |
| F17 | C14 | C13 | H131 | 0.3° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | N18 | 179.4° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C10 | C19 | N18 | C12 | 0.5° | 0.0° |
| C10 | C19 | N20 | C21 | 0.2° | 0.0° |
| C10 | C19 | N20 | N18 | 179.8° | 180.0° |
| C10 | C19 | N18 | H181 | 179.5° | 179.9° |
| C13 | C12 | N18 | C19 | 179.3° | 179.9° |
| C13 | C12 | N18 | H181 | 0.7° | 0.1° |
| C12 | N18 | C19 | N20 | 179.7° | 180.0° |
| C12 | N18 | C19 | H181 | 180.0° | 179.9° |
| N18 | C12 | C13 | H131 | 0.5° | 0.0° |
| C21 | N20 | C19 | N18 | 179.7° | 179.9° |
| C19 | N20 | C21 | H211 | 179.9° | 180.0° |
| N20 | C19 | N18 | H181 | 0.3° | 0.1° |
| H161 | C16 | C15 | H151 | 0.1° | 0.4° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H061 | C06 | C07 | H072 | 62.8° | 56.9° |
| H061 | C06 | C07 | H071 | 57.0° | 63.2° |
| H232 | C23 | C24 | H241 | 58.4° | 63.2° |
| H232 | C23 | C24 | H242 | 61.0° | 56.8° |
| H231 | C23 | C24 | H241 | 176.4° | 56.8° |
| H231 | C23 | C24 | H242 | 57.1° | 176.9° |
