Q4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | N | sing | 1.47Å | 1.50Å | |
| C2 | N | sing | 1.47Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| N | C4 | sing | 1.35Å | 1.41Å | |
| C4 | O | doub | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.46Å | |
| C7 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.36Å | Aromatic |
| O1 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 110.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C | C1 | H3 | 109.2° | 109.5° |
| C | C1 | H4 | 109.2° | 109.5° |
| C1 | N | C2 | 117.3° | 120.0° |
| C1 | N | C4 | 122.6° | 120.0° |
| N | C1 | H3 | 109.2° | 109.5° |
| N | C1 | H4 | 109.2° | 109.4° |
| N | C2 | C3 | 108.6° | 109.4° |
| C2 | N | C4 | 120.0° | 120.0° |
| N | C2 | H5 | 109.7° | 109.5° |
| N | C2 | H6 | 109.7° | 109.5° |
| C3 | C2 | H5 | 109.6° | 109.5° |
| C3 | C2 | H6 | 109.6° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H9 | 109.5° | 109.4° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| N | C4 | O | 121.6° | 120.0° |
| N | C4 | C5 | 122.3° | 120.0° |
| O | C4 | C5 | 116.1° | 120.0° |
| C4 | C5 | C6 | 133.3° | 127.0° |
| C4 | C5 | O1 | 116.5° | 127.0° |
| C5 | C6 | C7 | 103.7° | 103.8° |
| C6 | C5 | O1 | 110.0° | 106.1° |
| C5 | C6 | H10 | 128.2° | 128.0° |
| C6 | C7 | C8 | 127.0° | 126.6° |
| C6 | C7 | N1 | 108.7° | 106.6° |
| C7 | C6 | H10 | 128.2° | 128.1° |
| C8 | C7 | N1 | 124.3° | 126.7° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.4° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | N1 | O1 | 109.5° | 112.0° |
| N1 | O1 | C5 | 108.2° | 111.4° |
| H12 | C8 | H13 | 109.4° | 109.4° |
| H12 | C8 | H11 | 109.5° | 109.5° |
| H13 | C8 | H11 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H9 | C3 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H3 | 120.2° | 120.0° |
| C | C1 | N | H4 | 120.2° | 120.0° |
| C | C1 | N | C2 | 73.6° | 85.1° |
| C | C1 | N | C4 | 109.8° | 94.9° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C | C1 | H3 | H4 | 119.5° | 120.0° |
| C1 | N | C2 | C4 | 176.7° | 180.0° |
| C1 | N | C2 | C3 | 87.4° | 96.4° |
| C1 | N | C4 | O | 174.2° | 4.4° |
| C1 | N | C4 | C5 | 7.8° | 175.6° |
| N | C1 | C | H1 | 180.0° | 179.9° |
| N | C1 | C | H | 60.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | H3 | H4 | 119.4° | 120.0° |
| C1 | N | C2 | H5 | 152.8° | 23.6° |
| C1 | N | C2 | H6 | 32.4° | 143.7° |
| N | C2 | C3 | H5 | 119.9° | 120.0° |
| N | C2 | C3 | H6 | 119.9° | 120.0° |
| C2 | N | C4 | O | 2.3° | 175.6° |
| C2 | N | C4 | C5 | 175.7° | 4.4° |
| C2 | N | C1 | H3 | 46.5° | 34.9° |
| C2 | N | C1 | H4 | 166.2° | 154.9° |
| N | C2 | H5 | H6 | 120.4° | 120.0° |
| N | C2 | C3 | H7 | 180.0° | 60.0° |
| N | C2 | C3 | H9 | 60.0° | 180.0° |
| N | C2 | C3 | H8 | 60.0° | 60.0° |
| C3 | C2 | N | C4 | 89.3° | 83.7° |
| C3 | C2 | H5 | H6 | 120.3° | 120.0° |
| C2 | C3 | H7 | H9 | 120.0° | 119.9° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C2 | C3 | H9 | H8 | 120.0° | 120.0° |
| N | C4 | O | C5 | 178.2° | 180.0° |
| N | C4 | C5 | C6 | 38.6° | 174.1° |
| N | C4 | C5 | O1 | 146.9° | 5.9° |
| C4 | N | C1 | H3 | 130.1° | 145.1° |
| C4 | N | C1 | H4 | 10.4° | 25.1° |
| C4 | N | C2 | H5 | 30.6° | 156.4° |
| C4 | N | C2 | H6 | 150.9° | 36.3° |
| O | C4 | C5 | C6 | 139.5° | 5.9° |
| O | C4 | C5 | O1 | 34.9° | 174.1° |
| C4 | C5 | C6 | O1 | 174.7° | 180.0° |
| C4 | C5 | C6 | C7 | 174.0° | 180.0° |
| C4 | C5 | O1 | N1 | 175.3° | 180.0° |
| C4 | C5 | C6 | H10 | 6.0° | 0.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 178.9° | 179.9° |
| C5 | C6 | C7 | N1 | 0.8° | 0.0° |
| C6 | C5 | O1 | N1 | 0.4° | 0.0° |
| C6 | C7 | C8 | N1 | 179.7° | 179.9° |
| C6 | C7 | N1 | O1 | 0.6° | 0.0° |
| C7 | C6 | C5 | O1 | 0.7° | 0.0° |
| C6 | C7 | C8 | H12 | 179.7° | 90.0° |
| C6 | C7 | C8 | H13 | 60.3° | 150.0° |
| C6 | C7 | C8 | H11 | 59.7° | 30.0° |
| C8 | C7 | N1 | O1 | 179.1° | 180.0° |
| C8 | C7 | C6 | H10 | 1.1° | 0.0° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H11 | 120.0° | 120.1° |
| C7 | C8 | H13 | H11 | 120.0° | 120.0° |
| C7 | N1 | O1 | C5 | 0.2° | 0.0° |
| N1 | C7 | C6 | H10 | 179.2° | 180.0° |
| N1 | C7 | C8 | H12 | 0.0° | 89.9° |
| N1 | C7 | C8 | H13 | 120.0° | 30.1° |
| N1 | C7 | C8 | H11 | 120.0° | 150.0° |
| O1 | C5 | C6 | H10 | 179.3° | 180.0° |
| H12 | C8 | H13 | H11 | 120.0° | 120.0° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H1 | C | C1 | H3 | 59.8° | 60.1° |
| H1 | C | C1 | H4 | 59.8° | 60.0° |
| H | C | C1 | H3 | 60.2° | 180.0° |
| H | C | C1 | H4 | 179.9° | 60.0° |
| H2 | C | C1 | H3 | 179.8° | 60.0° |
| H2 | C | C1 | H4 | 60.2° | 180.0° |
| H5 | C2 | C3 | H7 | 60.1° | 59.9° |
| H5 | C2 | C3 | H9 | 179.9° | 60.0° |
| H5 | C2 | C3 | H8 | 59.8° | 180.0° |
| H6 | C2 | C3 | H7 | 60.1° | 180.0° |
| H6 | C2 | C3 | H9 | 59.8° | 60.0° |
| H6 | C2 | C3 | H8 | 179.9° | 60.0° |
| H7 | C3 | H9 | H8 | 120.0° | 120.1° |
