PAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| O2 | HO | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C1 | C3 | sing | 1.53Å | 1.59Å | |
| C1 | C4 | sing | 1.53Å | 1.51Å | |
| C1 | C5 | sing | 1.53Å | 1.68Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | O5' | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.60Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5' | H5' | sing | 0.97Å | 0.95Å | |
| C6 | O6' | doub | 1.21Å | 1.34Å | |
| C6 | N | sing | 1.35Å | 1.32Å | |
| N | C8 | sing | 1.47Å | 1.49Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C | sing | 1.51Å | 1.55Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | HO | 109.5° | 113.9° |
| O2 | C2 | C1 | 113.0° | 109.4° |
| O2 | C2 | H21 | 108.3° | 109.5° |
| O2 | C2 | H22 | 108.3° | 109.5° |
| C2 | C1 | C3 | 107.8° | 109.5° |
| C2 | C1 | C4 | 104.9° | 109.5° |
| C2 | C1 | C5 | 112.3° | 109.5° |
| C1 | C2 | H21 | 108.3° | 109.5° |
| C1 | C2 | H22 | 108.3° | 109.4° |
| C3 | C1 | C4 | 111.9° | 109.5° |
| C3 | C1 | C5 | 107.5° | 109.5° |
| C1 | C3 | H31 | 109.5° | 109.5° |
| C1 | C3 | H32 | 109.4° | 109.5° |
| C1 | C3 | H33 | 109.5° | 109.5° |
| C4 | C1 | C5 | 112.3° | 109.5° |
| C1 | C4 | H41 | 109.5° | 109.5° |
| C1 | C4 | H42 | 109.5° | 109.5° |
| C1 | C4 | H43 | 109.5° | 109.5° |
| C1 | C5 | O5' | 109.1° | 109.5° |
| C1 | C5 | C6 | 113.3° | 109.5° |
| C1 | C5 | H5 | 106.2° | 109.5° |
| H21 | C2 | H22 | 110.6° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.4° |
| H31 | C3 | H33 | 109.5° | 109.4° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.4° |
| H41 | C4 | H43 | 109.5° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| O5' | C5 | C6 | 106.4° | 109.4° |
| O5' | C5 | H5 | 113.0° | 109.5° |
| C5 | O5' | H5' | 109.5° | 114.0° |
| C6 | C5 | H5 | 108.9° | 109.4° |
| C5 | C6 | O6' | 119.0° | 120.0° |
| C5 | C6 | N | 119.4° | 120.0° |
| O6' | C6 | N | 121.6° | 120.0° |
| C6 | N | C8 | 123.6° | 119.9° |
| C6 | N | H | 118.2° | 120.0° |
| C8 | N | H | 118.2° | 120.1° |
| N | C8 | C9 | 112.3° | 109.4° |
| N | C8 | H81 | 108.6° | 109.5° |
| N | C8 | H82 | 108.5° | 109.5° |
| C9 | C8 | H81 | 108.5° | 109.5° |
| C9 | C8 | H82 | 108.5° | 109.4° |
| C8 | C9 | C | 112.3° | 109.5° |
| C8 | C9 | H91 | 108.5° | 109.5° |
| C8 | C9 | H92 | 108.6° | 109.5° |
| H81 | C8 | H82 | 110.4° | 109.5° |
| C | C9 | H91 | 108.6° | 109.5° |
| C | C9 | H92 | 108.5° | 109.5° |
| C9 | C | OXT | 122.6° | 120.0° |
| C9 | C | O | 114.3° | 120.0° |
| H91 | C9 | H92 | 110.4° | 109.4° |
| OXT | C | O | 123.2° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | H21 | 120.0° | 120.0° |
| O2 | C2 | C1 | H22 | 120.0° | 119.9° |
| O2 | C2 | C1 | C3 | 54.2° | 60.0° |
| O2 | C2 | C1 | C4 | 173.6° | 60.0° |
| O2 | C2 | C1 | C5 | 64.1° | 180.0° |
| O2 | C2 | H21 | H22 | 118.6° | 120.0° |
| HO | O2 | C2 | C1 | 180.0° | 180.0° |
| HO | O2 | C2 | H21 | 60.0° | 60.0° |
| HO | O2 | C2 | H22 | 60.0° | 60.1° |
| C2 | C1 | C3 | C4 | 114.8° | 120.0° |
| C2 | C1 | C3 | C5 | 121.3° | 120.0° |
| C2 | C1 | C4 | C5 | 122.3° | 120.0° |
| C1 | C2 | H21 | H22 | 118.5° | 120.0° |
| C2 | C1 | C3 | H31 | 180.0° | 66.4° |
| C2 | C1 | C3 | H32 | 60.0° | 173.6° |
| C2 | C1 | C3 | H33 | 60.0° | 53.5° |
| C2 | C1 | C4 | H41 | 180.0° | 63.4° |
| C2 | C1 | C4 | H42 | 60.0° | 176.6° |
| C2 | C1 | C4 | H43 | 60.0° | 56.6° |
| C2 | C1 | C5 | O5' | 70.8° | 65.7° |
| C2 | C1 | C5 | C6 | 170.9° | 54.3° |
| C2 | C1 | C5 | H5 | 51.4° | 174.2° |
| C3 | C1 | C4 | C5 | 121.1° | 120.0° |
| C3 | C1 | C2 | H21 | 65.8° | 180.0° |
| C3 | C1 | C2 | H22 | 174.2° | 60.0° |
| C1 | C3 | H31 | H32 | 120.0° | 120.0° |
| C1 | C3 | H31 | H33 | 120.0° | 120.0° |
| C1 | C3 | H32 | H33 | 120.0° | 120.1° |
| C3 | C1 | C4 | H41 | 63.4° | 176.6° |
| C3 | C1 | C4 | H42 | 56.6° | 56.6° |
| C3 | C1 | C4 | H43 | 176.6° | 63.4° |
| C3 | C1 | C5 | O5' | 47.6° | 174.3° |
| C3 | C1 | C5 | C6 | 70.7° | 65.8° |
| C3 | C1 | C5 | H5 | 169.8° | 54.2° |
| C4 | C1 | C2 | H21 | 53.6° | 60.0° |
| C4 | C1 | C2 | H22 | 66.4° | 180.0° |
| C4 | C1 | C3 | H31 | 65.2° | 53.6° |
| C4 | C1 | C3 | H32 | 174.8° | 66.4° |
| C4 | C1 | C3 | H33 | 54.8° | 173.6° |
| C1 | C4 | H41 | H42 | 120.0° | 120.0° |
| C1 | C4 | H41 | H43 | 120.0° | 120.0° |
| C1 | C4 | H42 | H43 | 120.0° | 120.0° |
| C4 | C1 | C5 | O5' | 171.2° | 54.3° |
| C4 | C1 | C5 | C6 | 52.9° | 174.3° |
| C4 | C1 | C5 | H5 | 66.6° | 65.7° |
| C5 | C1 | C2 | H21 | 175.9° | 60.0° |
| C5 | C1 | C2 | H22 | 55.9° | 60.1° |
| C5 | C1 | C3 | H31 | 58.6° | 173.5° |
| C5 | C1 | C3 | H32 | 61.3° | 53.6° |
| C5 | C1 | C3 | H33 | 178.7° | 66.5° |
| C5 | C1 | C4 | H41 | 57.7° | 56.6° |
| C5 | C1 | C4 | H42 | 177.7° | 63.4° |
| C5 | C1 | C4 | H43 | 62.3° | 176.6° |
| C1 | C5 | O5' | C6 | 122.6° | 120.0° |
| C1 | C5 | O5' | H5 | 117.9° | 120.1° |
| C1 | C5 | C6 | H5 | 117.9° | 120.0° |
| C1 | C5 | O5' | H5' | 108.5° | 59.9° |
| C1 | C5 | C6 | O6' | 88.4° | 111.8° |
| C1 | C5 | C6 | N | 90.2° | 68.2° |
| H31 | C3 | H32 | H33 | 120.0° | 119.9° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
| O5' | C5 | C6 | H5 | 122.2° | 120.0° |
| O5' | C5 | C6 | O6' | 31.5° | 8.2° |
| O5' | C5 | C6 | N | 149.9° | 171.8° |
| C6 | C5 | O5' | H5' | 14.1° | 60.1° |
| C5 | C6 | O6' | N | 178.6° | 180.0° |
| C5 | C6 | N | C8 | 175.0° | 175.6° |
| C5 | C6 | N | H | 5.0° | 4.5° |
| H5 | C5 | O5' | H5' | 133.6° | 180.0° |
| H5 | C5 | C6 | O6' | 153.6° | 128.1° |
| H5 | C5 | C6 | N | 27.8° | 51.9° |
| O6' | C6 | N | C8 | 3.6° | 4.4° |
| O6' | C6 | N | H | 176.4° | 175.6° |
| C6 | N | C8 | H | 180.0° | 180.0° |
| C6 | N | C8 | C9 | 108.9° | 180.0° |
| C6 | N | C8 | H81 | 11.1° | 60.0° |
| C6 | N | C8 | H82 | 131.1° | 60.0° |
| N | C8 | C9 | H81 | 120.0° | 120.0° |
| N | C8 | C9 | H82 | 120.0° | 120.0° |
| N | C8 | H81 | H82 | 118.9° | 120.1° |
| N | C8 | C9 | C | 48.2° | 180.0° |
| N | C8 | C9 | H91 | 168.2° | 60.0° |
| N | C8 | C9 | H92 | 71.8° | 60.0° |
| H | N | C8 | C9 | 71.1° | 0.0° |
| H | N | C8 | H81 | 168.9° | 119.9° |
| H | N | C8 | H82 | 48.9° | 120.0° |
| C9 | C8 | H81 | H82 | 118.8° | 120.0° |
| C8 | C9 | C | H91 | 120.0° | 120.0° |
| C8 | C9 | C | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 118.9° | 120.0° |
| C8 | C9 | C | OXT | 87.3° | 180.0° |
| C8 | C9 | C | O | 92.7° | 0.0° |
| H81 | C8 | C9 | C | 71.8° | 60.0° |
| H81 | C8 | C9 | H91 | 48.2° | 180.0° |
| H81 | C8 | C9 | H92 | 168.2° | 60.0° |
| H82 | C8 | C9 | C | 168.2° | 60.0° |
| H82 | C8 | C9 | H91 | 71.8° | 60.0° |
| H82 | C8 | C9 | H92 | 48.2° | 180.0° |
| C | C9 | H91 | H92 | 118.8° | 120.0° |
| C9 | C | OXT | O | 179.9° | 179.9° |
| C9 | C | OXT | HXT | 179.9° | 180.0° |
| H91 | C9 | C | OXT | 152.7° | 59.9° |
| H91 | C9 | C | O | 27.3° | 120.0° |
| H92 | C9 | C | OXT | 32.7° | 60.0° |
| H92 | C9 | C | O | 147.3° | 120.1° |
| O | C | OXT | HXT | 0.0° | 0.1° |
