Q5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.45Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O | sing | 1.43Å | 1.38Å | |
| O | C4 | sing | 1.36Å | 1.34Å | |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 108.3° | 111.0° |
| C | N | H13 | 109.7° | 111.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C1 | C2 | 108.0° | 109.5° |
| C1 | N | H13 | 109.8° | 111.0° |
| N | C1 | H4 | 109.8° | 109.5° |
| N | C1 | H5 | 109.9° | 109.5° |
| C1 | C2 | C3 | 105.5° | 109.8° |
| C1 | C2 | O1 | 106.9° | 109.7° |
| C2 | C1 | H4 | 109.8° | 109.5° |
| C2 | C1 | H5 | 109.8° | 109.4° |
| C1 | C2 | H6 | 109.4° | 109.7° |
| C2 | C3 | O | 113.6° | 108.2° |
| C3 | C2 | O1 | 114.8° | 108.3° |
| C3 | C2 | H6 | 109.2° | 109.7° |
| C2 | C3 | H8 | 108.4° | 109.7° |
| C2 | C3 | H7 | 108.5° | 109.7° |
| C3 | O | C4 | 111.9° | 116.7° |
| O | C3 | H8 | 108.4° | 109.7° |
| O | C3 | H7 | 108.4° | 109.7° |
| O | C4 | C5 | 116.1° | 119.4° |
| O | C4 | C9 | 121.3° | 120.8° |
| C4 | C5 | C6 | 117.4° | 120.1° |
| C5 | C4 | C9 | 122.5° | 119.8° |
| C4 | C5 | H9 | 121.3° | 120.0° |
| C5 | C6 | C7 | 122.1° | 120.1° |
| C6 | C5 | H9 | 121.3° | 120.0° |
| C5 | C6 | H10 | 118.9° | 119.9° |
| C6 | C7 | C8 | 121.1° | 120.1° |
| C7 | C6 | H10 | 119.0° | 119.9° |
| C6 | C7 | H11 | 119.5° | 119.9° |
| C7 | C8 | C9 | 116.8° | 120.1° |
| C8 | C7 | H11 | 119.5° | 119.9° |
| C7 | C8 | H12 | 121.6° | 120.0° |
| C8 | C9 | C4 | 120.0° | 119.8° |
| C8 | C9 | O1 | 116.9° | 119.4° |
| C9 | C8 | H12 | 121.6° | 119.9° |
| C4 | C9 | O1 | 123.1° | 120.8° |
| C9 | O1 | C2 | 115.6° | 116.8° |
| O1 | C2 | H6 | 110.7° | 109.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H | 109.4° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H13 | 119.8° | 124.0° |
| C | N | C1 | C2 | 80.5° | 180.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| C | N | C1 | H4 | 159.7° | 60.0° |
| C | N | C1 | H5 | 39.3° | 60.0° |
| N | C1 | C2 | H4 | 119.8° | 120.0° |
| N | C1 | C2 | H5 | 119.8° | 120.0° |
| N | C1 | C2 | C3 | 130.4° | 180.0° |
| N | C1 | C2 | O1 | 107.0° | 61.1° |
| C1 | N | C | H2 | 180.0° | 60.0° |
| C1 | N | C | H1 | 60.0° | 60.0° |
| C1 | N | C | H | 60.0° | 180.0° |
| N | C1 | H4 | H5 | 120.7° | 120.0° |
| N | C1 | C2 | H6 | 13.0° | 59.4° |
| C1 | C2 | C3 | O1 | 117.5° | 119.8° |
| C1 | C2 | C3 | H6 | 117.5° | 120.6° |
| C1 | C2 | C3 | O | 76.8° | 179.4° |
| C1 | C2 | O1 | C9 | 108.8° | 165.9° |
| C1 | C2 | O1 | H6 | 119.1° | 120.5° |
| C2 | C1 | N | H13 | 39.3° | 56.0° |
| C2 | C1 | H4 | H5 | 120.7° | 119.9° |
| C1 | C2 | C3 | H8 | 162.6° | 59.7° |
| C1 | C2 | C3 | H7 | 43.8° | 60.9° |
| C2 | C3 | O | H8 | 120.6° | 119.7° |
| C2 | C3 | O | H7 | 120.6° | 119.7° |
| C2 | C3 | O | C4 | 51.1° | 46.2° |
| C3 | C2 | O1 | C9 | 7.9° | 46.1° |
| C3 | C2 | O1 | H6 | 124.3° | 119.7° |
| C3 | C2 | C1 | H4 | 10.6° | 60.0° |
| C3 | C2 | C1 | H5 | 109.8° | 60.0° |
| C2 | C3 | H8 | H7 | 118.2° | 120.6° |
| C3 | O | C4 | C5 | 148.1° | 162.8° |
| C3 | O | C4 | C9 | 31.8° | 17.4° |
| O | C3 | C2 | O1 | 40.6° | 59.6° |
| O | C3 | C2 | H6 | 165.7° | 60.0° |
| O | C3 | H8 | H7 | 118.1° | 120.6° |
| O | C4 | C5 | C9 | 179.9° | 179.8° |
| O | C4 | C5 | C6 | 179.6° | 179.6° |
| O | C4 | C9 | C8 | 178.8° | 179.6° |
| O | C4 | C9 | O1 | 1.9° | 0.5° |
| O | C4 | C5 | H9 | 0.5° | 0.3° |
| C4 | O | C3 | H8 | 69.5° | 73.5° |
| C4 | O | C3 | H7 | 171.7° | 165.9° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C5 | C4 | C9 | C8 | 1.1° | 0.2° |
| C5 | C4 | C9 | O1 | 178.3° | 179.7° |
| C4 | C5 | C6 | H10 | 179.0° | 179.9° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.6° | 0.1° |
| C6 | C5 | C4 | C9 | 0.3° | 0.2° |
| C5 | C6 | C7 | H11 | 178.4° | 179.9° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C6 | C5 | H9 | 179.0° | 180.0° |
| C6 | C7 | C8 | H12 | 179.2° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.5° | 0.2° |
| C7 | C8 | C9 | O1 | 178.9° | 179.8° |
| C8 | C7 | C6 | H10 | 178.4° | 180.0° |
| C8 | C9 | C4 | O1 | 179.4° | 179.9° |
| C8 | C9 | O1 | C2 | 167.6° | 162.8° |
| C9 | C8 | C7 | H11 | 179.2° | 180.0° |
| C4 | C9 | O1 | C2 | 13.1° | 17.3° |
| C9 | C4 | C5 | H9 | 179.7° | 179.9° |
| C4 | C9 | C8 | H12 | 179.5° | 179.9° |
| O1 | C9 | C8 | H12 | 1.1° | 0.2° |
| C9 | O1 | C2 | H6 | 132.1° | 73.6° |
| O1 | C2 | C1 | H4 | 133.2° | 178.9° |
| O1 | C2 | C1 | H5 | 12.8° | 58.9° |
| O1 | C2 | C3 | H8 | 80.0° | 60.1° |
| O1 | C2 | C3 | H7 | 161.2° | 179.3° |
| H9 | C5 | C6 | H10 | 1.0° | 0.0° |
| H10 | C6 | C7 | H11 | 1.6° | 0.0° |
| H11 | C7 | C8 | H12 | 0.8° | 0.0° |
| H13 | N | C | H2 | 60.2° | 64.0° |
| H13 | N | C | H1 | 59.8° | 176.0° |
| H13 | N | C | H | 179.8° | 56.0° |
| H13 | N | C1 | H4 | 80.4° | 176.0° |
| H13 | N | C1 | H5 | 159.1° | 63.9° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H4 | C1 | C2 | H6 | 106.8° | 60.7° |
| H5 | C1 | C2 | H6 | 132.8° | 179.4° |
| H6 | C2 | C3 | H8 | 45.1° | 179.7° |
| H6 | C2 | C3 | H7 | 73.7° | 59.7° |
