5WU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C4 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.52Å | 1.51Å | |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C5 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | C2 | 112.3° | 109.5° |
| O | C3 | H12 | 108.8° | 109.4° |
| O | C3 | H13 | 108.8° | 109.5° |
| C3 | O | H14 | 109.5° | 114.0° |
| C8 | C9 | C4 | 110.5° | 109.3° |
| C9 | C8 | C7 | 113.1° | 110.7° |
| C9 | C8 | H3 | 108.6° | 109.2° |
| C9 | C8 | H4 | 108.6° | 109.2° |
| C8 | C9 | H5 | 109.2° | 109.5° |
| C8 | C9 | H6 | 109.2° | 109.6° |
| C9 | C4 | N1 | 131.0° | 129.8° |
| C9 | C4 | C5 | 123.1° | 123.1° |
| C4 | C9 | H5 | 109.2° | 109.3° |
| C4 | C9 | H6 | 109.2° | 109.6° |
| C3 | C2 | N1 | 112.5° | 109.5° |
| C3 | C2 | H10 | 108.7° | 109.5° |
| C3 | C2 | H11 | 108.7° | 109.5° |
| C2 | C3 | H12 | 108.8° | 109.4° |
| C2 | C3 | H13 | 108.8° | 109.5° |
| C2 | N1 | C4 | 129.4° | 125.7° |
| C2 | N1 | N | 118.0° | 125.8° |
| N1 | C2 | H10 | 108.7° | 109.5° |
| N1 | C2 | H11 | 108.7° | 109.4° |
| C8 | C7 | C6 | 113.9° | 108.5° |
| C8 | C7 | H1 | 108.3° | 109.7° |
| C8 | C7 | H2 | 108.4° | 109.8° |
| C7 | C8 | H3 | 108.5° | 109.2° |
| C7 | C8 | H4 | 108.6° | 109.2° |
| N1 | C4 | C5 | 105.9° | 107.1° |
| C4 | N1 | N | 112.4° | 108.5° |
| C4 | C5 | C6 | 123.2° | 121.5° |
| C4 | C5 | C1 | 104.9° | 107.7° |
| N1 | N | C1 | 105.3° | 109.1° |
| C7 | C6 | C5 | 116.9° | 115.1° |
| C7 | C6 | O1 | 121.5° | 122.5° |
| C6 | C7 | H1 | 108.4° | 109.6° |
| C6 | C7 | H2 | 108.4° | 109.6° |
| C6 | C5 | C1 | 131.9° | 130.8° |
| C5 | C6 | O1 | 121.5° | 122.5° |
| C5 | C1 | N | 111.4° | 107.6° |
| C5 | C1 | C | 129.4° | 126.2° |
| N | C1 | C | 119.1° | 126.2° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.6° |
| H3 | C8 | H4 | 109.5° | 109.2° |
| H5 | C9 | H6 | 109.5° | 109.6° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | H12 | 120.4° | 119.9° |
| O | C3 | C2 | H13 | 120.4° | 120.1° |
| O | C3 | C2 | N1 | 65.4° | 180.0° |
| O | C3 | C2 | H10 | 174.2° | 60.0° |
| O | C3 | C2 | H11 | 55.1° | 60.0° |
| O | C3 | H12 | H13 | 118.7° | 120.0° |
| C8 | C9 | C4 | H5 | 120.1° | 119.9° |
| C8 | C9 | C4 | H6 | 120.1° | 120.0° |
| C9 | C8 | C7 | H3 | 120.5° | 120.3° |
| C9 | C8 | C7 | H4 | 120.5° | 120.3° |
| C8 | C9 | C4 | N1 | 156.6° | 159.6° |
| C8 | C9 | C4 | C5 | 24.4° | 20.1° |
| C9 | C8 | C7 | C6 | 48.9° | 64.8° |
| C9 | C8 | C7 | H1 | 169.5° | 175.5° |
| C9 | C8 | C7 | H2 | 71.8° | 55.0° |
| C9 | C8 | H3 | H4 | 118.4° | 119.4° |
| C8 | C9 | H5 | H6 | 119.5° | 120.2° |
| C9 | C4 | N1 | C2 | 4.7° | 0.4° |
| C4 | C9 | C8 | C7 | 46.4° | 52.4° |
| C9 | C4 | N1 | C5 | 179.2° | 179.7° |
| C9 | C4 | N1 | N | 179.5° | 179.6° |
| C9 | C4 | C5 | C6 | 2.6° | 0.5° |
| C9 | C4 | C5 | C1 | 178.4° | 179.6° |
| C4 | C9 | C8 | H3 | 74.1° | 67.9° |
| C4 | C9 | C8 | H4 | 166.9° | 172.8° |
| C4 | C9 | H5 | H6 | 119.5° | 120.1° |
| C3 | C2 | N1 | H10 | 120.5° | 120.0° |
| C3 | C2 | N1 | H11 | 120.4° | 120.0° |
| C3 | C2 | N1 | C4 | 106.9° | 90.0° |
| C3 | C2 | N1 | N | 67.7° | 90.0° |
| C3 | C2 | H10 | H11 | 118.6° | 120.1° |
| C2 | C3 | H12 | H13 | 118.7° | 120.0° |
| C2 | C3 | O | H14 | 180.0° | 180.0° |
| C2 | N1 | C4 | N | 174.8° | 180.0° |
| C2 | N1 | C4 | C5 | 174.5° | 179.9° |
| C2 | N1 | N | C1 | 174.0° | 179.9° |
| N1 | C2 | H10 | H11 | 118.6° | 119.9° |
| N1 | C2 | C3 | H12 | 55.0° | 60.1° |
| N1 | C2 | C3 | H13 | 174.2° | 59.9° |
| C8 | C7 | C6 | H1 | 120.6° | 119.7° |
| C8 | C7 | C6 | H2 | 120.7° | 119.9° |
| C8 | C7 | C6 | C5 | 26.5° | 42.8° |
| C8 | C7 | C6 | O1 | 156.0° | 137.2° |
| C8 | C7 | H1 | H2 | 118.0° | 120.7° |
| C7 | C8 | H3 | H4 | 118.4° | 119.4° |
| C7 | C8 | C9 | H5 | 73.7° | 67.3° |
| C7 | C8 | C9 | H6 | 166.6° | 172.5° |
| N1 | C4 | C5 | C6 | 178.2° | 179.8° |
| N1 | C4 | C5 | C1 | 0.8° | 0.1° |
| C4 | N1 | N | C1 | 1.5° | 0.1° |
| N1 | C4 | C9 | H5 | 83.3° | 80.6° |
| N1 | C4 | C9 | H6 | 36.5° | 39.5° |
| C4 | N1 | C2 | H10 | 132.7° | 150.0° |
| C4 | N1 | C2 | H11 | 13.6° | 30.0° |
| C5 | C4 | N1 | N | 0.4° | 0.1° |
| C4 | C5 | C6 | C7 | 3.2° | 11.5° |
| C4 | C5 | C6 | C1 | 178.7° | 179.9° |
| C4 | C5 | C1 | N | 1.8° | 0.1° |
| C4 | C5 | C6 | O1 | 179.3° | 168.5° |
| C4 | C5 | C1 | C | 175.2° | 179.9° |
| C5 | C4 | C9 | H5 | 95.8° | 99.8° |
| C5 | C4 | C9 | H6 | 144.5° | 140.1° |
| N1 | N | C1 | C5 | 2.0° | 0.0° |
| N1 | N | C1 | C | 175.4° | 180.0° |
| N | N1 | C2 | H10 | 52.7° | 30.0° |
| N | N1 | C2 | H11 | 171.8° | 150.0° |
| C7 | C6 | C5 | O1 | 177.5° | 180.0° |
| C7 | C6 | C5 | C1 | 178.1° | 168.4° |
| C6 | C7 | H1 | H2 | 118.0° | 120.4° |
| C6 | C7 | C8 | H3 | 71.6° | 55.4° |
| C6 | C7 | C8 | H4 | 169.4° | 174.8° |
| C6 | C5 | C1 | N | 177.1° | 179.9° |
| C6 | C5 | C1 | C | 5.9° | 0.2° |
| C5 | C6 | C7 | H1 | 147.1° | 162.5° |
| C5 | C6 | C7 | H2 | 94.2° | 77.1° |
| C5 | C1 | N | C | 177.4° | 180.0° |
| C1 | C5 | C6 | O1 | 0.6° | 11.6° |
| C5 | C1 | C | H7 | 176.8° | 90.0° |
| C5 | C1 | C | H8 | 63.1° | 150.1° |
| C5 | C1 | C | H9 | 56.8° | 30.0° |
| N | C1 | C | H7 | 0.0° | 89.9° |
| N | C1 | C | H8 | 120.0° | 30.0° |
| N | C1 | C | H9 | 120.0° | 150.0° |
| O1 | C6 | C7 | H1 | 35.3° | 17.5° |
| O1 | C6 | C7 | H2 | 83.4° | 102.9° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| H1 | C7 | C8 | H3 | 49.0° | 64.3° |
| H1 | C7 | C8 | H4 | 70.0° | 55.2° |
| H2 | C7 | C8 | H3 | 167.7° | 175.2° |
| H2 | C7 | C8 | H4 | 48.7° | 65.4° |
| H3 | C8 | C9 | H5 | 165.8° | 172.4° |
| H3 | C8 | C9 | H6 | 46.1° | 52.2° |
| H4 | C8 | C9 | H5 | 46.8° | 53.0° |
| H4 | C8 | C9 | H6 | 72.9° | 67.2° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | C3 | H12 | 65.4° | 180.0° |
| H10 | C2 | C3 | H13 | 53.7° | 60.0° |
| H11 | C2 | C3 | H12 | 175.5° | 59.9° |
| H11 | C2 | C3 | H13 | 65.4° | 179.9° |
| H12 | C3 | O | H14 | 59.6° | 60.1° |
| H13 | C3 | O | H14 | 59.5° | 59.9° |
