YAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O2 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.51Å | 1.35Å | |
| C24 | C25 | doub | 1.33Å | 1.39Å | |
| C25 | C26 | sing | 1.47Å | 1.52Å | |
| C26 | O3 | doub | 1.22Å | 1.23Å | |
| C26 | C27 | sing | 1.48Å | 1.37Å | |
| C27 | C32 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| C30 | H37 | sing | 1.08Å | 1.08Å | |
| C31 | H38 | sing | 1.08Å | 1.08Å | |
| C32 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | OXT | sing | 1.34Å | 1.36Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C21 | C22 | 119.7° | 119.9° |
| O2 | C21 | OXT | 127.7° | 120.1° |
| C21 | C22 | C23 | 97.1° | 109.5° |
| C21 | C22 | H29 | 112.5° | 109.5° |
| C21 | C22 | H30 | 112.5° | 109.4° |
| C22 | C21 | OXT | 112.5° | 120.0° |
| C22 | C23 | C24 | 99.4° | 109.4° |
| C23 | C22 | H29 | 112.5° | 109.5° |
| C23 | C22 | H30 | 112.5° | 109.5° |
| C22 | C23 | H31 | 111.9° | 109.5° |
| C22 | C23 | H32 | 111.9° | 109.4° |
| C23 | C24 | C25 | 116.6° | 119.9° |
| C24 | C23 | H31 | 111.9° | 109.5° |
| C24 | C23 | H32 | 111.9° | 109.5° |
| C23 | C24 | H33 | 121.7° | 120.0° |
| C24 | C25 | C26 | 121.8° | 120.1° |
| C25 | C24 | H33 | 121.7° | 120.0° |
| C24 | C25 | H34 | 119.1° | 120.0° |
| C25 | C26 | O3 | 125.5° | 120.0° |
| C25 | C26 | C27 | 111.9° | 120.0° |
| C26 | C25 | H34 | 119.1° | 120.0° |
| O3 | C26 | C27 | 122.6° | 120.0° |
| C26 | C27 | C32 | 117.0° | 120.2° |
| C26 | C27 | C28 | 118.3° | 120.1° |
| C32 | C27 | C28 | 124.7° | 119.7° |
| C27 | C32 | C31 | 118.7° | 119.9° |
| C27 | C32 | H39 | 120.6° | 120.0° |
| C27 | C28 | C29 | 116.0° | 119.8° |
| C27 | C28 | H35 | 122.0° | 120.1° |
| C28 | C29 | C30 | 119.0° | 120.1° |
| C29 | C28 | H35 | 122.0° | 120.1° |
| C28 | C29 | H36 | 120.5° | 119.9° |
| C29 | C30 | C31 | 124.1° | 120.3° |
| C30 | C29 | H36 | 120.5° | 120.0° |
| C29 | C30 | H37 | 117.9° | 119.8° |
| C30 | C31 | C32 | 117.4° | 120.1° |
| C31 | C30 | H37 | 118.0° | 119.9° |
| C30 | C31 | H38 | 121.3° | 119.9° |
| C32 | C31 | H38 | 121.3° | 119.9° |
| C31 | C32 | H39 | 120.6° | 120.1° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| C21 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C21 | C22 | OXT | 176.6° | 179.7° |
| O2 | C21 | C22 | C23 | 100.9° | 0.0° |
| O2 | C21 | C22 | H29 | 17.0° | 120.0° |
| O2 | C21 | C22 | H30 | 141.2° | 120.0° |
| O2 | C21 | OXT | HXT | 0.0° | 0.0° |
| C21 | C22 | C23 | H29 | 117.9° | 120.0° |
| C21 | C22 | C23 | H30 | 117.9° | 120.0° |
| C21 | C22 | C23 | C24 | 115.5° | 180.0° |
| C21 | C22 | H29 | H30 | 125.8° | 120.0° |
| C21 | C22 | C23 | H31 | 126.1° | 60.0° |
| C21 | C22 | C23 | H32 | 2.8° | 60.0° |
| C22 | C21 | OXT | HXT | 176.3° | 179.7° |
| C22 | C23 | C24 | H31 | 118.3° | 120.0° |
| C22 | C23 | C24 | H32 | 118.3° | 119.9° |
| C22 | C23 | C24 | C25 | 93.2° | 129.3° |
| C23 | C22 | H29 | H30 | 125.8° | 120.0° |
| C22 | C23 | H31 | H32 | 124.7° | 120.0° |
| C22 | C23 | C24 | H33 | 86.8° | 50.8° |
| C23 | C22 | C21 | OXT | 75.7° | 179.7° |
| C23 | C24 | C25 | H33 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 3.7° | 16.0° |
| C24 | C23 | C22 | H29 | 2.4° | 60.0° |
| C24 | C23 | C22 | H30 | 126.6° | 60.1° |
| C24 | C23 | H31 | H32 | 124.7° | 120.1° |
| C23 | C24 | C25 | H34 | 176.3° | 164.1° |
| C24 | C25 | C26 | H34 | 180.0° | 179.9° |
| C24 | C25 | C26 | O3 | 6.4° | 7.0° |
| C24 | C25 | C26 | C27 | 175.0° | 173.0° |
| C25 | C24 | C23 | H31 | 25.2° | 9.3° |
| C25 | C24 | C23 | H32 | 148.5° | 110.8° |
| C25 | C26 | O3 | C27 | 178.4° | 180.0° |
| C25 | C26 | C27 | C32 | 176.9° | 180.0° |
| C25 | C26 | C27 | C28 | 6.7° | 0.3° |
| C26 | C25 | C24 | H33 | 176.3° | 164.0° |
| O3 | C26 | C27 | C32 | 1.7° | 0.0° |
| O3 | C26 | C27 | C28 | 174.7° | 179.7° |
| O3 | C26 | C25 | H34 | 173.6° | 173.0° |
| C26 | C27 | C32 | C28 | 176.1° | 179.7° |
| C26 | C27 | C28 | C29 | 179.3° | 180.0° |
| C26 | C27 | C32 | C31 | 179.2° | 179.7° |
| C27 | C26 | C25 | H34 | 5.0° | 7.1° |
| C26 | C27 | C28 | H35 | 0.7° | 0.1° |
| C26 | C27 | C32 | H39 | 0.8° | 0.0° |
| C32 | C27 | C28 | C29 | 3.2° | 0.3° |
| C27 | C32 | C31 | C30 | 2.0° | 0.7° |
| C27 | C32 | C31 | H39 | 180.0° | 179.7° |
| C32 | C27 | C28 | H35 | 176.8° | 179.8° |
| C27 | C32 | C31 | H38 | 178.0° | 179.7° |
| C27 | C28 | C29 | H35 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 2.3° | 0.0° |
| C28 | C27 | C32 | C31 | 3.1° | 0.6° |
| C27 | C28 | C29 | H36 | 177.8° | 179.9° |
| C28 | C27 | C32 | H39 | 176.9° | 179.7° |
| C28 | C29 | C30 | H36 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 1.5° | 0.0° |
| C28 | C29 | C30 | H37 | 178.6° | 180.0° |
| C29 | C30 | C31 | H37 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 1.3° | 0.3° |
| C30 | C29 | C28 | H35 | 177.7° | 179.9° |
| C29 | C30 | C31 | H38 | 178.7° | 180.0° |
| C30 | C31 | C32 | H38 | 180.0° | 179.6° |
| C31 | C30 | C29 | H36 | 178.6° | 179.9° |
| C30 | C31 | C32 | H39 | 178.0° | 179.7° |
| C32 | C31 | C30 | H37 | 178.7° | 179.6° |
| H29 | C22 | C23 | H31 | 116.0° | 180.0° |
| H29 | C22 | C23 | H32 | 120.7° | 60.0° |
| H29 | C22 | C21 | OXT | 166.4° | 59.7° |
| H30 | C22 | C23 | H31 | 8.2° | 60.0° |
| H30 | C22 | C23 | H32 | 115.1° | 180.0° |
| H30 | C22 | C21 | OXT | 42.2° | 60.3° |
| H31 | C23 | C24 | H33 | 154.9° | 170.8° |
| H32 | C23 | C24 | H33 | 31.5° | 69.2° |
| H33 | C24 | C25 | H34 | 3.7° | 15.9° |
| H35 | C28 | C29 | H36 | 2.2° | 0.0° |
| H36 | C29 | C30 | H37 | 1.4° | 0.1° |
| H37 | C30 | C31 | H38 | 1.3° | 0.0° |
| H38 | C31 | C32 | H39 | 2.0° | 0.0° |
