47Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N3 | sing | 1.35Å | 1.37Å | |
| C | N | sing | 1.35Å | 1.38Å | |
| N3 | C12 | sing | 1.39Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.40Å | 1.38Å | |
| C11 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N3 | 127.5° | 125.2° |
| O | C | N | 127.4° | 125.2° |
| N3 | C | N | 104.9° | 109.7° |
| C | N3 | C12 | 110.9° | 108.4° |
| C | N3 | H9 | 124.6° | 125.8° |
| C | N | C1 | 110.8° | 108.4° |
| C | N | H10 | 124.6° | 125.8° |
| N3 | C12 | C11 | 132.8° | 133.3° |
| N3 | C12 | C1 | 106.6° | 106.8° |
| C12 | N3 | H9 | 124.5° | 125.8° |
| C11 | C12 | C1 | 120.6° | 119.9° |
| C12 | C11 | C4 | 118.7° | 119.8° |
| C12 | C11 | H8 | 120.6° | 120.1° |
| C12 | C1 | N | 106.8° | 106.7° |
| C12 | C1 | C2 | 121.0° | 119.9° |
| N | C1 | C2 | 132.1° | 133.3° |
| C1 | N | H10 | 124.6° | 125.8° |
| C11 | C4 | N1 | 119.8° | 120.0° |
| C11 | C4 | C3 | 120.3° | 120.1° |
| C4 | C11 | H8 | 120.6° | 120.0° |
| C1 | C2 | C3 | 118.7° | 120.0° |
| C1 | C2 | H12 | 120.7° | 120.0° |
| N1 | C4 | C3 | 119.9° | 119.9° |
| C4 | N1 | C5 | 122.6° | 120.0° |
| C4 | N1 | H3 | 106.1° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.2° |
| C4 | C3 | H11 | 119.6° | 119.9° |
| C2 | C3 | H11 | 119.6° | 119.9° |
| C3 | C2 | H12 | 120.7° | 120.0° |
| N1 | C5 | C6 | 114.9° | 109.5° |
| N1 | C5 | H1 | 108.1° | 109.5° |
| N1 | C5 | H2 | 108.1° | 109.5° |
| C5 | N1 | H3 | 106.1° | 120.0° |
| C5 | C6 | C7 | 122.1° | 119.6° |
| C5 | C6 | N2 | 115.6° | 119.6° |
| C6 | C5 | H1 | 108.1° | 109.5° |
| C6 | C5 | H2 | 108.1° | 109.5° |
| C7 | C6 | N2 | 122.3° | 120.8° |
| C6 | C7 | C8 | 118.6° | 119.1° |
| C6 | C7 | H4 | 120.7° | 120.5° |
| C6 | N2 | C10 | 117.6° | 121.7° |
| C7 | C8 | C9 | 119.6° | 118.5° |
| C8 | C7 | H4 | 120.7° | 120.4° |
| C7 | C8 | H5 | 120.2° | 120.8° |
| N2 | C10 | C9 | 123.7° | 120.8° |
| N2 | C10 | H7 | 118.1° | 119.6° |
| C8 | C9 | C10 | 118.1° | 119.2° |
| C9 | C8 | H5 | 120.2° | 120.8° |
| C8 | C9 | H6 | 121.0° | 120.4° |
| C10 | C9 | H6 | 120.9° | 120.4° |
| C9 | C10 | H7 | 118.2° | 119.6° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N3 | N | 175.9° | 179.9° |
| O | C | N3 | C12 | 175.0° | 180.0° |
| O | C | N | C1 | 175.0° | 179.9° |
| O | C | N3 | H9 | 5.0° | 0.0° |
| O | C | N | H10 | 5.0° | 0.1° |
| C | N3 | C12 | H9 | 180.0° | 180.0° |
| C | N3 | C12 | C11 | 177.3° | 180.0° |
| C | N3 | C12 | C1 | 0.6° | 0.0° |
| N3 | C | N | C1 | 0.9° | 0.0° |
| N3 | C | N | H10 | 179.1° | 180.0° |
| N | C | N3 | C12 | 0.9° | 0.0° |
| C | N | C1 | C12 | 0.6° | 0.0° |
| C | N | C1 | H10 | 180.0° | 180.0° |
| C | N | C1 | C2 | 176.9° | 180.0° |
| N | C | N3 | H9 | 179.1° | 179.9° |
| N3 | C12 | C11 | C1 | 177.6° | 180.0° |
| N3 | C12 | C1 | N | 0.0° | 0.0° |
| N3 | C12 | C11 | C4 | 177.0° | 180.0° |
| N3 | C12 | C1 | C2 | 177.8° | 180.0° |
| N3 | C12 | C11 | H8 | 2.9° | 0.0° |
| C11 | C12 | C1 | N | 178.2° | 180.0° |
| C12 | C11 | C4 | H8 | 180.0° | 180.0° |
| C11 | C12 | C1 | C2 | 0.4° | 0.0° |
| C12 | C11 | C4 | N1 | 178.6° | 180.0° |
| C12 | C11 | C4 | C3 | 0.1° | 0.3° |
| C11 | C12 | N3 | H9 | 2.7° | 0.0° |
| C12 | C1 | N | C2 | 177.5° | 180.0° |
| C1 | C12 | C11 | C4 | 0.6° | 0.0° |
| C12 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C12 | C11 | H8 | 179.5° | 179.9° |
| C1 | C12 | N3 | H9 | 179.4° | 179.9° |
| C12 | C1 | N | H10 | 179.4° | 179.9° |
| C12 | C1 | C2 | H12 | 179.6° | 180.0° |
| N | C1 | C2 | C3 | 176.8° | 179.7° |
| N | C1 | C2 | H12 | 3.2° | 0.0° |
| C11 | C4 | N1 | C3 | 178.6° | 179.7° |
| C11 | C4 | C3 | C2 | 0.7° | 0.6° |
| C11 | C4 | N1 | C5 | 141.0° | 179.7° |
| C11 | C4 | N1 | H3 | 19.2° | 0.3° |
| C11 | C4 | C3 | H11 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.9° | 0.6° |
| C1 | C2 | C3 | H12 | 180.0° | 179.7° |
| C2 | C1 | N | H10 | 3.1° | 0.0° |
| C1 | C2 | C3 | H11 | 179.2° | 179.7° |
| N1 | C4 | C3 | C2 | 177.9° | 179.7° |
| C4 | N1 | C5 | H3 | 121.8° | 180.0° |
| C4 | N1 | C5 | C6 | 44.8° | 180.0° |
| C4 | N1 | C5 | H1 | 165.6° | 60.0° |
| C4 | N1 | C5 | H2 | 76.0° | 60.0° |
| N1 | C4 | C11 | H8 | 1.4° | 0.0° |
| N1 | C4 | C3 | H11 | 2.1° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 179.8° |
| C3 | C4 | N1 | C5 | 37.6° | 0.0° |
| C3 | C4 | N1 | H3 | 159.4° | 180.0° |
| C3 | C4 | C11 | H8 | 180.0° | 179.8° |
| C4 | C3 | C2 | H12 | 179.1° | 179.7° |
| N1 | C5 | C6 | H1 | 120.8° | 120.0° |
| N1 | C5 | C6 | H2 | 120.8° | 120.0° |
| N1 | C5 | C6 | C7 | 30.8° | 95.0° |
| N1 | C5 | C6 | N2 | 149.3° | 85.3° |
| N1 | C5 | H1 | H2 | 117.6° | 120.0° |
| C5 | C6 | C7 | N2 | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | N2 | C10 | 179.7° | 180.0° |
| C6 | C5 | H1 | H2 | 117.5° | 120.0° |
| C6 | C5 | N1 | H3 | 77.0° | 0.0° |
| C5 | C6 | C7 | H4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | N2 | C10 | 0.2° | 0.3° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C6 | C5 | H1 | 90.0° | 145.0° |
| C7 | C6 | C5 | H2 | 151.6° | 25.0° |
| C6 | C7 | C8 | H5 | 179.4° | 180.0° |
| N2 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | N2 | C10 | C9 | 0.4° | 0.0° |
| N2 | C6 | C5 | H1 | 89.8° | 34.7° |
| N2 | C6 | C5 | H2 | 28.5° | 154.7° |
| N2 | C6 | C7 | H4 | 179.6° | 179.7° |
| C6 | N2 | C10 | H7 | 179.6° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.4° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| N2 | C10 | C9 | C8 | 0.1° | 0.3° |
| N2 | C10 | C9 | H7 | 180.0° | 180.0° |
| N2 | C10 | C9 | H6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.7° |
| C9 | C8 | C7 | H4 | 179.4° | 180.0° |
| C8 | C9 | C10 | H7 | 179.9° | 179.6° |
| C10 | C9 | C8 | H5 | 179.6° | 179.8° |
| H1 | C5 | N1 | H3 | 43.8° | 120.0° |
| H2 | C5 | N1 | H3 | 162.2° | 120.0° |
| H4 | C7 | C8 | H5 | 0.6° | 0.1° |
| H5 | C8 | C9 | H6 | 0.4° | 0.1° |
| H6 | C9 | C10 | H7 | 0.1° | 0.0° |
| H11 | C3 | C2 | H12 | 0.8° | 0.1° |
