Q7E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | O | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.46Å | 1.47Å | |
| N | C4 | sing | 1.35Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | N1 | doub | 1.31Å | 1.37Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | 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 | C1 | O | 112.7° | 109.5° |
| C | C1 | C2 | 110.7° | 109.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C | C1 | H3 | 107.2° | 109.5° |
| O | C1 | C2 | 109.5° | 109.5° |
| C1 | O | H4 | 109.5° | 114.0° |
| O | C1 | H3 | 109.0° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.4° |
| C2 | C1 | H3 | 107.4° | 109.5° |
| C1 | C2 | H5 | 109.8° | 109.5° |
| C1 | C2 | H6 | 109.8° | 109.5° |
| C2 | C3 | N | 111.7° | 109.4° |
| C3 | C2 | H5 | 109.8° | 109.5° |
| C3 | C2 | H6 | 109.8° | 109.5° |
| C2 | C3 | H8 | 108.9° | 109.5° |
| C2 | C3 | H7 | 108.9° | 109.5° |
| C3 | N | C4 | 126.6° | 126.0° |
| C3 | N | N1 | 121.3° | 126.0° |
| N | C3 | H8 | 108.9° | 109.5° |
| N | C3 | H7 | 108.9° | 109.5° |
| N | C4 | C5 | 106.0° | 107.7° |
| C4 | N | N1 | 112.0° | 107.9° |
| N | C4 | H9 | 127.0° | 126.1° |
| C4 | C5 | C6 | 105.2° | 107.9° |
| C5 | C4 | H9 | 127.0° | 126.2° |
| C4 | C5 | H10 | 127.4° | 126.0° |
| C5 | C6 | N1 | 111.6° | 108.2° |
| C6 | C5 | H10 | 127.4° | 126.0° |
| C5 | C6 | H11 | 124.2° | 125.9° |
| C6 | N1 | N | 105.1° | 108.2° |
| N1 | C6 | H11 | 124.2° | 125.9° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | C2 | 123.8° | 120.0° |
| C | C1 | O | H3 | 119.0° | 120.1° |
| C | C1 | C2 | H3 | 116.8° | 120.0° |
| C | C1 | C2 | C3 | 167.4° | 175.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C | C1 | O | H4 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 47.6° | 65.0° |
| C | C1 | C2 | H6 | 72.8° | 55.0° |
| O | C1 | C2 | H3 | 118.3° | 120.0° |
| O | C1 | C2 | C3 | 42.4° | 65.0° |
| O | C1 | C | H1 | 180.0° | 60.0° |
| O | C1 | C | H2 | 60.0° | 180.0° |
| O | C1 | C | H | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 77.4° | 55.0° |
| O | C1 | C2 | H6 | 162.2° | 175.0° |
| C1 | C2 | C3 | H5 | 119.8° | 120.0° |
| C1 | C2 | C3 | H6 | 119.8° | 120.0° |
| C1 | C2 | C3 | N | 164.8° | 180.0° |
| C2 | C1 | C | H1 | 56.9° | 180.0° |
| C2 | C1 | C | H2 | 63.1° | 60.1° |
| C2 | C1 | C | H | 176.9° | 60.0° |
| C2 | C1 | O | H4 | 56.2° | 60.0° |
| C1 | C2 | H5 | H6 | 120.6° | 120.0° |
| C1 | C2 | C3 | H8 | 44.5° | 60.0° |
| C1 | C2 | C3 | H7 | 74.8° | 60.0° |
| C2 | C3 | N | H8 | 120.3° | 120.0° |
| C2 | C3 | N | H7 | 120.3° | 120.0° |
| C2 | C3 | N | C4 | 84.4° | 125.0° |
| C2 | C3 | N | N1 | 100.1° | 55.0° |
| C3 | C2 | C1 | H3 | 75.8° | 55.0° |
| C3 | C2 | H5 | H6 | 120.7° | 120.0° |
| C2 | C3 | H8 | H7 | 119.0° | 120.0° |
| C3 | N | C4 | N1 | 175.8° | 180.0° |
| C3 | N | C4 | C5 | 174.8° | 180.0° |
| C3 | N | N1 | C6 | 175.2° | 180.0° |
| C3 | N | C4 | H9 | 5.2° | 0.0° |
| N | C3 | C2 | H5 | 75.4° | 60.0° |
| N | C3 | C2 | H6 | 45.1° | 60.0° |
| N | C3 | H8 | H7 | 119.0° | 120.0° |
| N | C4 | C5 | H9 | 180.0° | 180.0° |
| N | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | N | N1 | C6 | 0.8° | 0.0° |
| N | C4 | C5 | H10 | 179.3° | 180.0° |
| C4 | N | C3 | H8 | 155.3° | 115.0° |
| C4 | N | C3 | H7 | 35.9° | 5.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C5 | C4 | N | N1 | 1.0° | 0.0° |
| C4 | C5 | C6 | H11 | 179.7° | 180.0° |
| C5 | C6 | N1 | H11 | 180.0° | 180.0° |
| C5 | C6 | N1 | N | 0.4° | 0.0° |
| C6 | C5 | C4 | H9 | 179.3° | 180.0° |
| N1 | C6 | C5 | H10 | 179.8° | 180.0° |
| N1 | N | C4 | H9 | 179.0° | 180.0° |
| N | N1 | C6 | H11 | 179.7° | 180.0° |
| N1 | N | C3 | H8 | 20.2° | 65.0° |
| N1 | N | C3 | H7 | 139.5° | 175.0° |
| H9 | C4 | C5 | H10 | 0.7° | 0.0° |
| H10 | C5 | C6 | H11 | 0.3° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H1 | C | C1 | H3 | 60.0° | 60.0° |
| H2 | C | C1 | H3 | 180.0° | 59.9° |
| H | C | C1 | H3 | 60.0° | 180.0° |
| H4 | O | C1 | H3 | 61.1° | 179.9° |
| H3 | C1 | C2 | H5 | 164.4° | 175.0° |
| H3 | C1 | C2 | H6 | 43.9° | 65.0° |
| H5 | C2 | C3 | H8 | 164.3° | 60.0° |
| H5 | C2 | C3 | H7 | 44.9° | 180.0° |
| H6 | C2 | C3 | H8 | 75.3° | 180.0° |
| H6 | C2 | C3 | H7 | 165.4° | 60.0° |
