YFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| O04 | C02 | sing | 1.46Å | 1.46Å | |
| C05 | O04 | sing | 1.36Å | 1.39Å | |
| O06 | C05 | doub | 1.22Å | 1.19Å | |
| C07 | C05 | sing | 1.48Å | 1.49Å | |
| C08 | C07 | doub | 1.39Å | 1.46Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| BR10 | C09 | sing | 1.89Å | 1.97Å | |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| O12 | C11 | sing | 1.36Å | 1.40Å | |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| O15 | C14 | sing | 1.36Å | 1.47Å | |
| C02 | O15 | sing | 1.43Å | 1.47Å | |
| C07 | C14 | sing | 1.41Å | 1.33Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.8° | 109.5° |
| C01 | C02 | O04 | 108.8° | 109.5° |
| C01 | C02 | O15 | 110.2° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C03 | C02 | O04 | 109.1° | 109.5° |
| C03 | C02 | O15 | 107.2° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | O04 | C05 | 115.7° | 114.2° |
| O04 | C02 | O15 | 111.8° | 109.4° |
| O04 | C05 | O06 | 119.8° | 122.0° |
| O04 | C05 | C07 | 121.1° | 115.9° |
| O06 | C05 | C07 | 119.1° | 122.1° |
| C05 | C07 | C08 | 121.6° | 121.2° |
| C05 | C07 | C14 | 118.0° | 118.4° |
| C07 | C08 | C09 | 121.0° | 119.6° |
| C08 | C07 | C14 | 120.4° | 120.4° |
| C07 | C08 | H081 | 119.5° | 120.3° |
| C08 | C09 | BR10 | 120.7° | 119.9° |
| C08 | C09 | C11 | 118.0° | 120.2° |
| C09 | C08 | H081 | 119.5° | 120.2° |
| BR10 | C09 | C11 | 121.3° | 119.9° |
| C09 | C11 | O12 | 121.2° | 119.7° |
| C09 | C11 | C13 | 120.8° | 120.5° |
| O12 | C11 | C13 | 118.0° | 119.8° |
| C11 | O12 | H121 | 109.5° | 113.9° |
| C11 | C13 | C14 | 121.0° | 119.9° |
| C11 | C13 | H131 | 119.5° | 120.0° |
| C13 | C14 | O15 | 120.2° | 120.8° |
| C13 | C14 | C07 | 118.9° | 119.5° |
| C14 | C13 | H131 | 119.5° | 120.1° |
| C14 | O15 | C02 | 116.9° | 117.5° |
| O15 | C14 | C07 | 120.9° | 119.8° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.4° | 109.4° |
| H032 | C03 | H033 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O04 | 119.1° | 120.1° |
| C01 | C02 | C03 | O15 | 119.7° | 120.0° |
| C01 | C02 | O04 | O15 | 121.9° | 120.0° |
| C01 | C02 | O04 | C05 | 78.1° | 62.6° |
| C01 | C02 | O15 | C14 | 79.1° | 72.2° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C01 | C02 | C03 | H031 | 180.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H033 | 60.0° | 60.0° |
| C03 | C02 | O04 | O15 | 118.4° | 119.9° |
| C03 | C02 | O04 | C05 | 162.2° | 177.3° |
| C03 | C02 | O15 | C14 | 161.5° | 167.8° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 59.9° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | O04 | C05 | O06 | 155.9° | 140.9° |
| C02 | O04 | C05 | C07 | 25.2° | 39.1° |
| O04 | C02 | O15 | C14 | 41.9° | 47.8° |
| O04 | C02 | C01 | H011 | 60.7° | 59.9° |
| O04 | C02 | C01 | H013 | 59.3° | 60.2° |
| O04 | C02 | C01 | H012 | 179.3° | 179.9° |
| O04 | C02 | C03 | H031 | 60.9° | 60.1° |
| O04 | C02 | C03 | H032 | 179.1° | 59.9° |
| O04 | C02 | C03 | H033 | 59.1° | 179.9° |
| O04 | C05 | O06 | C07 | 179.0° | 180.0° |
| O04 | C05 | C07 | C08 | 177.6° | 169.6° |
| C05 | O04 | C02 | O15 | 43.8° | 57.4° |
| O04 | C05 | C07 | C14 | 2.0° | 10.5° |
| O06 | C05 | C07 | C08 | 1.4° | 10.4° |
| O06 | C05 | C07 | C14 | 179.0° | 169.6° |
| C05 | C07 | C08 | C14 | 179.6° | 179.9° |
| C05 | C07 | C08 | C09 | 179.7° | 179.4° |
| C05 | C07 | C14 | C13 | 179.8° | 179.6° |
| C05 | C07 | C14 | O15 | 0.3° | 0.7° |
| C05 | C07 | C08 | H081 | 0.2° | 0.3° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | BR10 | 180.0° | 179.9° |
| C07 | C08 | C09 | C11 | 0.0° | 0.6° |
| C08 | C07 | C14 | C13 | 0.1° | 0.3° |
| C08 | C07 | C14 | O15 | 179.9° | 179.3° |
| C08 | C09 | BR10 | C11 | 180.0° | 179.4° |
| C08 | C09 | C11 | O12 | 179.8° | 179.6° |
| C08 | C09 | C11 | C13 | 0.0° | 0.4° |
| C09 | C08 | C07 | C14 | 0.1° | 0.5° |
| BR10 | C09 | C11 | O12 | 0.1° | 0.2° |
| BR10 | C09 | C11 | C13 | 180.0° | 179.8° |
| BR10 | C09 | C08 | H081 | 0.0° | 0.3° |
| C09 | C11 | O12 | C13 | 179.8° | 180.0° |
| C09 | C11 | C13 | C14 | 0.0° | 0.3° |
| C09 | C11 | C13 | H131 | 180.0° | 179.9° |
| C11 | C09 | C08 | H081 | 179.9° | 179.7° |
| C09 | C11 | O12 | H121 | 180.0° | 90.1° |
| O12 | C11 | C13 | C14 | 179.8° | 179.8° |
| O12 | C11 | C13 | H131 | 0.2° | 0.1° |
| C11 | C13 | C14 | H131 | 180.0° | 179.8° |
| C11 | C13 | C14 | O15 | 180.0° | 179.4° |
| C11 | C13 | C14 | C07 | 0.1° | 0.2° |
| C13 | C11 | O12 | H121 | 0.2° | 90.0° |
| C13 | C14 | O15 | C07 | 180.0° | 179.6° |
| C13 | C14 | O15 | C02 | 159.4° | 159.4° |
| O15 | C14 | C13 | H131 | 0.0° | 0.4° |
| C02 | O15 | C14 | C07 | 20.6° | 20.9° |
| O15 | C02 | C01 | H011 | 62.1° | 60.0° |
| O15 | C02 | C01 | H013 | 177.8° | 179.9° |
| O15 | C02 | C01 | H012 | 57.9° | 59.9° |
| O15 | C02 | C03 | H031 | 60.4° | 180.0° |
| O15 | C02 | C03 | H032 | 59.7° | 60.0° |
| O15 | C02 | C03 | H033 | 179.7° | 60.1° |
| C07 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C07 | C08 | H081 | 179.9° | 179.7° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
