PW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N03 | sing | 1.35Å | 1.41Å | |
| C02 | O10 | doub | 1.21Å | 1.20Å | |
| N03 | C04 | sing | 1.47Å | 1.44Å | |
| N03 | C08 | sing | 1.47Å | 1.37Å | |
| C04 | C05 | sing | 1.53Å | 1.46Å | |
| C05 | N06 | sing | 1.46Å | 1.46Å | |
| N06 | C07 | sing | 1.33Å | 1.40Å | |
| C07 | C08 | sing | 1.50Å | 1.55Å | |
| C07 | O09 | doub | 1.21Å | 1.21Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H05A | sing | 1.09Å | 1.10Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 118.6° | 120.0° |
| C01 | C02 | O10 | 122.3° | 120.0° |
| C02 | C01 | H01 | 109.5° | 109.4° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| N03 | C02 | O10 | 119.0° | 120.0° |
| C02 | N03 | C04 | 119.3° | 121.4° |
| C02 | N03 | C08 | 122.4° | 121.3° |
| C04 | N03 | C08 | 118.3° | 117.3° |
| N03 | C04 | C05 | 115.0° | 108.2° |
| N03 | C04 | H04 | 108.0° | 109.7° |
| N03 | C04 | H04A | 108.1° | 109.7° |
| N03 | C08 | C07 | 109.9° | 109.1° |
| N03 | C08 | H08 | 109.4° | 109.5° |
| N03 | C08 | H08A | 109.4° | 109.6° |
| C04 | C05 | N06 | 112.2° | 110.7° |
| C05 | C04 | H04 | 108.1° | 109.8° |
| C05 | C04 | H04A | 108.1° | 109.7° |
| C04 | C05 | H05 | 108.8° | 109.2° |
| C04 | C05 | H05A | 108.8° | 109.2° |
| C05 | N06 | C07 | 115.2° | 124.6° |
| N06 | C05 | H05 | 108.8° | 109.3° |
| N06 | C05 | H05A | 108.8° | 109.2° |
| C05 | N06 | HN06 | 122.4° | 117.7° |
| N06 | C07 | C08 | 116.1° | 123.0° |
| N06 | C07 | O09 | 121.9° | 118.5° |
| C07 | N06 | HN06 | 122.4° | 117.7° |
| C08 | C07 | O09 | 122.0° | 118.5° |
| C07 | C08 | H08 | 109.4° | 109.5° |
| C07 | C08 | H08A | 109.4° | 109.4° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.4° | 109.4° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| H04 | C04 | H04A | 109.5° | 109.7° |
| H05 | C05 | H05A | 109.5° | 109.2° |
| H08 | C08 | H08A | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | O10 | 179.1° | 179.9° |
| C01 | C02 | N03 | C04 | 1.0° | 175.5° |
| C01 | C02 | N03 | C08 | 178.7° | 4.3° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C02 | N03 | C04 | C08 | 177.8° | 179.8° |
| C02 | N03 | C04 | C05 | 179.3° | 118.5° |
| C02 | N03 | C08 | C07 | 137.8° | 137.4° |
| N03 | C02 | C01 | H01 | 179.0° | 5.5° |
| N03 | C02 | C01 | H01A | 61.0° | 114.6° |
| N03 | C02 | C01 | H01B | 59.1° | 125.4° |
| C02 | N03 | C04 | H04 | 58.4° | 121.8° |
| C02 | N03 | C04 | H04A | 59.9° | 1.2° |
| C02 | N03 | C08 | H08 | 17.8° | 17.5° |
| C02 | N03 | C08 | H08A | 102.1° | 102.9° |
| O10 | C02 | N03 | C04 | 178.1° | 4.5° |
| O10 | C02 | N03 | C08 | 0.4° | 175.8° |
| O10 | C02 | C01 | H01 | 0.0° | 174.6° |
| O10 | C02 | C01 | H01A | 120.0° | 65.4° |
| O10 | C02 | C01 | H01B | 120.0° | 54.7° |
| N03 | C04 | C05 | H04 | 120.8° | 119.7° |
| N03 | C04 | C05 | H04A | 120.8° | 119.7° |
| N03 | C04 | C05 | N06 | 44.8° | 46.7° |
| C04 | N03 | C08 | C07 | 44.4° | 42.4° |
| N03 | C04 | H04 | H04A | 117.4° | 120.6° |
| N03 | C04 | C05 | H05 | 75.6° | 167.1° |
| N03 | C04 | C05 | H05A | 165.2° | 73.5° |
| C04 | N03 | C08 | H08 | 164.5° | 162.3° |
| C04 | N03 | C08 | H08A | 75.6° | 77.3° |
| C08 | N03 | C04 | C05 | 1.5° | 61.3° |
| N03 | C08 | C07 | N06 | 44.9° | 12.3° |
| N03 | C08 | C07 | H08 | 120.0° | 119.9° |
| N03 | C08 | C07 | H08A | 120.1° | 119.9° |
| N03 | C08 | C07 | O09 | 135.4° | 167.4° |
| C08 | N03 | C04 | H04 | 119.4° | 58.5° |
| C08 | N03 | C04 | H04A | 122.3° | 179.0° |
| N03 | C08 | H08 | H08A | 119.8° | 120.3° |
| C04 | C05 | N06 | H05 | 120.4° | 120.4° |
| C04 | C05 | N06 | H05A | 120.4° | 120.3° |
| C04 | C05 | N06 | C07 | 43.3° | 21.8° |
| C05 | C04 | H04 | H04A | 117.5° | 120.6° |
| C04 | C05 | H05 | H05A | 118.8° | 119.4° |
| C04 | C05 | N06 | HN06 | 136.7° | 158.0° |
| C05 | N06 | C07 | HN06 | 180.0° | 179.8° |
| C05 | N06 | C07 | C08 | 0.5° | 4.0° |
| C05 | N06 | C07 | O09 | 179.8° | 175.8° |
| N06 | C05 | C04 | H04 | 165.6° | 73.0° |
| N06 | C05 | C04 | H04A | 76.0° | 166.4° |
| N06 | C05 | H05 | H05A | 118.8° | 119.3° |
| N06 | C07 | C08 | O09 | 179.7° | 179.7° |
| C07 | N06 | C05 | H05 | 77.0° | 142.2° |
| C07 | N06 | C05 | H05A | 163.7° | 98.5° |
| N06 | C07 | C08 | H08 | 164.9° | 132.2° |
| N06 | C07 | C08 | H08A | 75.2° | 107.6° |
| C08 | C07 | N06 | HN06 | 179.5° | 175.8° |
| C07 | C08 | H08 | H08A | 119.8° | 120.0° |
| O09 | C07 | N06 | HN06 | 0.2° | 4.4° |
| O09 | C07 | C08 | H08 | 15.4° | 47.5° |
| O09 | C07 | C08 | H08A | 104.5° | 72.7° |
| H01 | C01 | H01A | H01B | 119.9° | 120.0° |
| H04 | C04 | C05 | H05 | 45.2° | 47.4° |
| H04 | C04 | C05 | H05A | 74.0° | 166.7° |
| H04A | C04 | C05 | H05 | 163.6° | 73.2° |
| H04A | C04 | C05 | H05A | 44.4° | 46.1° |
| H05 | C05 | N06 | HN06 | 102.9° | 37.6° |
| H05A | C05 | N06 | HN06 | 16.3° | 81.7° |
