44W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C06 | sing | 1.47Å | 1.51Å | |
| N05 | C04 | sing | 1.38Å | 1.41Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| N03 | C04 | sing | 1.33Å | 1.40Å | |
| N03 | C02 | doub | 1.32Å | 1.36Å | |
| C04 | C20 | doub | 1.40Å | 1.39Å | |
| C07 | C08 | sing | 1.51Å | 1.56Å | |
| C07 | N19 | doub | 1.29Å | 1.32Å | |
| N01 | C02 | sing | 1.37Å | 1.40Å | |
| C02 | N23 | sing | 1.36Å | 1.38Å | |
| C20 | N19 | sing | 1.36Å | 1.42Å | |
| C20 | C21 | sing | 1.41Å | 1.47Å | |
| N23 | C21 | sing | 1.35Å | 1.44Å | |
| C21 | O22 | doub | 1.22Å | 1.19Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N05 | H3 | sing | 0.97Å | 1.00Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| N23 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N05 | C04 | 114.2° | 117.2° |
| N05 | C06 | C07 | 113.3° | 109.0° |
| C06 | N05 | H3 | 108.3° | 121.4° |
| N05 | C06 | H4 | 108.5° | 109.6° |
| N05 | C06 | H5 | 108.5° | 109.5° |
| N05 | C04 | N03 | 117.5° | 121.8° |
| N05 | C04 | C20 | 115.9° | 118.2° |
| C04 | N05 | H3 | 108.3° | 121.3° |
| C06 | C07 | C08 | 118.4° | 119.3° |
| C06 | C07 | N19 | 119.6° | 121.4° |
| C07 | C06 | H4 | 108.5° | 109.6° |
| C07 | C06 | H5 | 108.5° | 109.6° |
| C04 | N03 | C02 | 116.1° | 120.9° |
| N03 | C04 | C20 | 126.7° | 120.0° |
| N03 | C02 | N01 | 119.5° | 119.1° |
| N03 | C02 | N23 | 120.5° | 121.9° |
| C04 | C20 | N19 | 126.8° | 120.0° |
| C04 | C20 | C21 | 117.9° | 118.5° |
| C08 | C07 | N19 | 121.9° | 119.3° |
| C07 | C08 | H6 | 109.5° | 109.5° |
| C07 | C08 | H7 | 109.5° | 109.5° |
| C07 | C08 | H8 | 109.5° | 109.5° |
| C07 | N19 | C20 | 116.8° | 121.5° |
| N01 | C02 | N23 | 119.9° | 119.1° |
| C02 | N01 | H1 | 120.0° | 120.0° |
| C02 | N01 | H2 | 120.0° | 120.0° |
| C02 | N23 | C21 | 126.0° | 120.4° |
| C02 | N23 | H9 | 117.0° | 119.8° |
| N19 | C20 | C21 | 115.3° | 121.5° |
| C20 | C21 | N23 | 112.7° | 118.3° |
| C20 | C21 | O22 | 130.5° | 120.9° |
| N23 | C21 | O22 | 116.8° | 120.8° |
| C21 | N23 | H9 | 117.0° | 119.8° |
| H1 | N01 | H2 | 120.0° | 120.0° |
| H4 | C06 | H5 | 109.5° | 109.6° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H6 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N05 | C04 | H3 | 120.7° | 180.0° |
| N05 | C06 | C07 | H4 | 120.6° | 119.9° |
| N05 | C06 | C07 | H5 | 120.5° | 119.8° |
| C06 | N05 | C04 | N03 | 150.9° | 151.3° |
| C06 | N05 | C04 | C20 | 28.4° | 28.3° |
| N05 | C06 | C07 | C08 | 150.9° | 152.6° |
| N05 | C06 | C07 | N19 | 29.4° | 27.4° |
| N05 | C06 | H4 | H5 | 118.3° | 120.2° |
| C04 | N05 | C06 | C07 | 42.5° | 40.4° |
| N05 | C04 | N03 | C20 | 179.3° | 179.6° |
| N05 | C04 | N03 | C02 | 179.0° | 179.2° |
| N05 | C04 | C20 | N19 | 0.5° | 1.0° |
| N05 | C04 | C20 | C21 | 179.2° | 179.1° |
| C04 | N05 | C06 | H4 | 163.1° | 160.2° |
| C04 | N05 | C06 | H5 | 78.0° | 79.5° |
| C06 | C07 | C08 | N19 | 179.7° | 180.0° |
| C06 | C07 | N19 | C20 | 1.9° | 0.7° |
| C07 | C06 | N05 | H3 | 163.3° | 139.7° |
| C07 | C06 | H4 | H5 | 118.3° | 120.2° |
| C06 | C07 | C08 | H6 | 179.7° | 90.1° |
| C06 | C07 | C08 | H7 | 60.3° | 150.0° |
| C06 | C07 | C08 | H8 | 59.7° | 30.0° |
| C04 | N03 | C02 | N01 | 179.6° | 180.0° |
| C04 | N03 | C02 | N23 | 1.7° | 0.2° |
| N03 | C04 | C20 | N19 | 179.8° | 179.4° |
| N03 | C04 | C20 | C21 | 1.5° | 0.5° |
| N03 | C04 | N05 | H3 | 30.2° | 28.7° |
| C02 | N03 | C04 | C20 | 1.8° | 0.4° |
| N03 | C02 | N01 | N23 | 178.7° | 179.8° |
| N03 | C02 | N23 | C21 | 1.7° | 0.7° |
| N03 | C02 | N01 | H1 | 0.0° | 179.8° |
| N03 | C02 | N01 | H2 | 180.0° | 0.0° |
| N03 | C02 | N23 | H9 | 178.3° | 179.6° |
| C04 | C20 | N19 | C07 | 15.0° | 15.4° |
| C04 | C20 | N19 | C21 | 178.7° | 179.9° |
| C04 | C20 | C21 | N23 | 1.2° | 0.0° |
| C04 | C20 | C21 | O22 | 179.5° | 179.7° |
| C20 | C04 | N05 | H3 | 149.1° | 151.8° |
| C08 | C07 | N19 | C20 | 178.5° | 179.3° |
| C08 | C07 | C06 | H4 | 30.3° | 32.7° |
| C08 | C07 | C06 | H5 | 88.6° | 87.6° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C07 | C08 | H6 | H8 | 120.0° | 120.0° |
| C07 | C08 | H7 | H8 | 120.0° | 120.0° |
| C07 | N19 | C20 | C21 | 166.3° | 164.7° |
| N19 | C07 | C06 | H4 | 150.0° | 147.3° |
| N19 | C07 | C06 | H5 | 91.1° | 92.4° |
| N19 | C07 | C08 | H6 | 0.0° | 90.0° |
| N19 | C07 | C08 | H7 | 120.0° | 30.0° |
| N19 | C07 | C08 | H8 | 120.0° | 150.0° |
| N01 | C02 | N23 | C21 | 179.6° | 179.5° |
| C02 | N01 | H1 | H2 | 180.0° | 179.8° |
| N01 | C02 | N23 | H9 | 0.4° | 0.2° |
| C02 | N23 | C21 | C20 | 1.3° | 0.5° |
| C02 | N23 | C21 | H9 | 180.0° | 179.7° |
| C02 | N23 | C21 | O22 | 179.2° | 179.8° |
| N23 | C02 | N01 | H1 | 178.7° | 0.0° |
| N23 | C02 | N01 | H2 | 1.3° | 179.8° |
| N19 | C20 | C21 | N23 | 180.0° | 179.8° |
| N19 | C20 | C21 | O22 | 0.7° | 0.5° |
| C20 | C21 | N23 | O22 | 179.4° | 179.7° |
| C20 | C21 | N23 | H9 | 178.6° | 179.7° |
| O22 | C21 | N23 | H9 | 0.8° | 0.0° |
| H3 | N05 | C06 | H4 | 76.2° | 19.8° |
| H3 | N05 | C06 | H5 | 42.7° | 100.4° |
| H6 | C08 | H7 | H8 | 120.0° | 120.0° |






