2WU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C4 | sing | 1.38Å | 1.33Å | |
| C4 | N1 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | N6 | sing | 1.36Å | 1.39Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| N6 | C10 | doub | 1.31Å | 1.33Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N4 | sing | 1.35Å | 1.37Å | |
| C10 | N4 | sing | 1.37Å | 1.37Å | |
| C10 | N5 | sing | 1.37Å | 1.33Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N2 | C4 | 123.4° | 120.0° |
| N2 | C5 | H3 | 109.5° | 109.4° |
| N2 | C5 | H4 | 109.5° | 109.5° |
| N2 | C5 | H5 | 109.5° | 109.4° |
| C5 | N2 | H8 | 105.9° | 120.0° |
| N2 | C4 | N1 | 124.0° | 125.0° |
| N2 | C4 | N3 | 122.3° | 125.0° |
| C4 | N2 | H8 | 105.9° | 120.0° |
| N1 | C4 | N3 | 113.7° | 110.0° |
| C4 | N1 | C3 | 104.3° | 107.3° |
| C4 | N1 | H1 | 127.9° | 126.3° |
| C4 | N3 | C6 | 106.8° | 109.6° |
| N1 | C3 | C6 | 109.7° | 106.0° |
| N1 | C3 | C2 | 130.7° | 133.3° |
| C3 | N1 | H1 | 127.8° | 126.4° |
| N3 | C6 | C3 | 105.6° | 107.0° |
| N3 | C6 | C7 | 133.5° | 132.9° |
| C6 | C3 | C2 | 119.6° | 120.7° |
| C3 | C6 | C7 | 120.9° | 120.0° |
| C3 | C2 | C1 | 119.7° | 119.7° |
| C3 | C2 | H7 | 120.2° | 120.1° |
| C6 | C7 | C8 | 120.2° | 119.5° |
| C6 | C7 | H6 | 119.9° | 120.3° |
| C2 | C1 | C8 | 120.0° | 119.7° |
| C2 | C1 | N6 | 117.9° | 121.3° |
| C1 | C2 | H7 | 120.2° | 120.1° |
| C7 | C8 | C1 | 119.6° | 120.4° |
| C7 | C8 | C9 | 121.5° | 121.5° |
| C8 | C7 | H6 | 119.9° | 120.2° |
| C8 | C1 | N6 | 121.9° | 119.0° |
| C1 | C8 | C9 | 118.9° | 118.1° |
| C1 | N6 | C10 | 117.8° | 121.5° |
| C8 | C9 | O1 | 124.3° | 121.2° |
| C8 | C9 | N4 | 114.7° | 117.6° |
| N6 | C10 | N4 | 122.8° | 123.1° |
| N6 | C10 | N5 | 120.0° | 118.4° |
| O1 | C9 | N4 | 121.0° | 121.2° |
| C9 | N4 | C10 | 124.0° | 120.6° |
| C9 | N4 | H9 | 118.0° | 119.7° |
| N4 | C10 | N5 | 117.2° | 118.4° |
| C10 | N4 | H9 | 118.0° | 119.7° |
| C10 | N5 | H10 | 120.0° | 120.0° |
| C10 | N5 | H11 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H10 | N5 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N2 | C4 | H8 | 121.9° | 179.9° |
| C5 | N2 | C4 | N1 | 0.8° | 0.0° |
| C5 | N2 | C4 | N3 | 179.2° | 179.9° |
| N2 | C5 | H3 | H4 | 120.0° | 120.0° |
| N2 | C5 | H3 | H5 | 120.0° | 120.0° |
| N2 | C5 | H4 | H5 | 120.0° | 120.0° |
| N2 | C4 | N1 | N3 | 178.5° | 180.0° |
| N2 | C4 | N1 | C3 | 178.3° | 180.0° |
| N2 | C4 | N3 | C6 | 177.6° | 179.7° |
| N2 | C4 | N1 | H1 | 1.7° | 0.2° |
| C4 | N2 | C5 | H3 | 180.0° | 60.0° |
| C4 | N2 | C5 | H4 | 60.0° | 180.0° |
| C4 | N2 | C5 | H5 | 60.0° | 60.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.8° |
| N1 | C4 | N3 | C6 | 1.0° | 0.3° |
| C4 | N1 | C3 | C6 | 0.6° | 0.3° |
| C4 | N1 | C3 | C2 | 178.5° | 179.7° |
| N1 | C4 | N2 | H8 | 122.7° | 180.0° |
| N3 | C4 | N1 | C3 | 0.2° | 0.0° |
| C4 | N3 | C6 | C3 | 1.3° | 0.4° |
| C4 | N3 | C6 | C7 | 176.2° | 180.0° |
| N3 | C4 | N1 | H1 | 179.8° | 179.8° |
| N3 | C4 | N2 | H8 | 58.9° | 0.0° |
| N1 | C3 | C6 | N3 | 1.2° | 0.4° |
| N1 | C3 | C6 | C2 | 178.2° | 180.0° |
| N1 | C3 | C6 | C7 | 176.7° | 180.0° |
| N1 | C3 | C2 | C1 | 175.8° | 178.9° |
| N1 | C3 | C2 | H7 | 4.2° | 0.5° |
| N3 | C6 | C3 | C7 | 177.9° | 179.6° |
| N3 | C6 | C3 | C2 | 179.3° | 179.6° |
| N3 | C6 | C7 | C8 | 176.8° | 180.0° |
| N3 | C6 | C7 | H6 | 3.2° | 0.1° |
| C6 | C3 | C2 | C1 | 1.9° | 1.1° |
| C3 | C6 | C7 | C8 | 0.3° | 0.5° |
| C6 | C3 | N1 | H1 | 179.4° | 180.0° |
| C3 | C6 | C7 | H6 | 179.7° | 179.6° |
| C6 | C3 | C2 | H7 | 178.1° | 179.5° |
| C2 | C3 | C6 | C7 | 1.5° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 178.4° |
| C3 | C2 | C1 | C8 | 0.5° | 1.6° |
| C3 | C2 | C1 | N6 | 176.5° | 179.5° |
| C2 | C3 | N1 | H1 | 1.5° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C1 | 1.7° | 0.0° |
| C6 | C7 | C8 | C9 | 175.6° | 180.0° |
| C2 | C1 | C8 | C7 | 1.3° | 1.1° |
| C2 | C1 | C8 | N6 | 176.9° | 178.9° |
| C2 | C1 | C8 | C9 | 176.1° | 178.9° |
| C2 | C1 | N6 | C10 | 175.5° | 178.8° |
| C7 | C8 | C1 | C9 | 177.3° | 180.0° |
| C7 | C8 | C1 | N6 | 178.1° | 180.0° |
| C7 | C8 | C9 | O1 | 1.5° | 0.0° |
| C7 | C8 | C9 | N4 | 177.4° | 180.0° |
| C8 | C1 | N6 | C10 | 1.4° | 0.0° |
| C1 | C8 | C9 | O1 | 178.7° | 180.0° |
| C1 | C8 | C9 | N4 | 0.1° | 0.0° |
| C1 | C8 | C7 | H6 | 178.3° | 179.9° |
| C8 | C1 | C2 | H7 | 179.5° | 180.0° |
| N6 | C1 | C8 | C9 | 0.8° | 0.0° |
| C1 | N6 | C10 | N4 | 1.4° | 0.1° |
| C1 | N6 | C10 | N5 | 176.5° | 180.0° |
| N6 | C1 | C2 | H7 | 3.5° | 1.1° |
| C8 | C9 | O1 | N4 | 178.8° | 180.0° |
| C8 | C9 | N4 | C10 | 0.1° | 0.1° |
| C9 | C8 | C7 | H6 | 4.4° | 0.1° |
| C8 | C9 | N4 | H9 | 179.9° | 180.0° |
| N6 | C10 | N4 | C9 | 0.8° | 0.2° |
| N6 | C10 | N4 | N5 | 177.9° | 179.9° |
| N6 | C10 | N4 | H9 | 179.2° | 180.0° |
| N6 | C10 | N5 | H10 | 0.0° | 179.9° |
| N6 | C10 | N5 | H11 | 180.0° | 0.1° |
| O1 | C9 | N4 | C10 | 178.8° | 179.9° |
| O1 | C9 | N4 | H9 | 1.2° | 0.1° |
| C9 | N4 | C10 | H9 | 180.0° | 179.9° |
| C9 | N4 | C10 | N5 | 177.2° | 180.0° |
| N4 | C10 | N5 | H10 | 178.0° | 0.0° |
| N4 | C10 | N5 | H11 | 2.0° | 180.0° |
| N5 | C10 | N4 | H9 | 2.8° | 0.1° |
| C10 | N5 | H10 | H11 | 180.0° | 180.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H3 | C5 | N2 | H8 | 58.1° | 120.0° |
| H4 | C5 | N2 | H8 | 61.9° | 0.1° |
| H5 | C5 | N2 | H8 | 178.1° | 120.0° |
