Q3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.40Å | 1.37Å | |
| C | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.41Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C5 | sing | 1.40Å | 1.41Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 117.8° | 121.9° |
| N1 | C1 | C | 123.7° | 120.8° |
| N1 | C1 | H8 | 118.2° | 119.6° |
| N1 | C2 | C3 | 123.7° | 120.8° |
| N1 | C2 | H7 | 118.1° | 119.6° |
| C1 | C | N | 122.1° | 120.4° |
| C1 | C | C11 | 117.2° | 119.1° |
| C | C1 | H8 | 118.1° | 119.6° |
| C2 | C3 | C11 | 117.7° | 119.1° |
| C2 | C3 | N2 | 119.3° | 120.5° |
| C3 | C2 | H7 | 118.1° | 119.6° |
| N | C | C11 | 120.7° | 120.5° |
| C | N | H10 | 109.5° | 120.0° |
| C | N | H11 | 109.4° | 119.9° |
| C | C11 | C3 | 119.8° | 118.3° |
| C | C11 | H9 | 120.1° | 120.9° |
| C11 | C3 | N2 | 122.6° | 120.4° |
| C3 | C11 | H9 | 120.1° | 120.9° |
| C3 | N2 | C4 | 124.1° | 120.0° |
| C3 | N2 | H6 | 118.0° | 120.0° |
| O | C4 | N2 | 123.2° | 120.0° |
| O | C4 | N3 | 123.2° | 120.1° |
| N2 | C4 | N3 | 113.7° | 119.9° |
| C4 | N2 | H6 | 118.0° | 120.1° |
| C4 | N3 | C5 | 123.7° | 119.9° |
| C4 | N3 | H1 | 118.1° | 120.0° |
| CL | C9 | C10 | 118.9° | 120.0° |
| CL | C9 | C8 | 119.2° | 120.0° |
| C9 | C10 | C5 | 118.8° | 119.9° |
| C10 | C9 | C8 | 121.9° | 120.0° |
| C9 | C10 | H5 | 120.6° | 120.1° |
| C10 | C5 | N3 | 118.0° | 120.0° |
| C10 | C5 | C6 | 120.1° | 119.8° |
| C5 | C10 | H5 | 120.6° | 120.0° |
| N3 | C5 | C6 | 120.6° | 120.1° |
| C5 | N3 | H1 | 118.1° | 120.1° |
| C9 | C8 | C7 | 118.7° | 120.2° |
| C9 | C8 | H4 | 120.6° | 119.9° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C8 | C7 | H3 | 119.8° | 120.0° |
| C7 | C8 | H4 | 120.6° | 119.9° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| C6 | C7 | H3 | 119.8° | 120.0° |
| H10 | N | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C | H8 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 1.2° | 0.0° |
| N1 | C1 | C | N | 178.5° | 180.0° |
| N1 | C1 | C | C11 | 0.5° | 0.0° |
| C1 | N1 | C2 | H7 | 178.8° | 180.0° |
| C2 | N1 | C1 | C | 0.9° | 0.0° |
| N1 | C2 | C3 | H7 | 180.0° | 180.0° |
| N1 | C2 | C3 | C11 | 1.1° | 0.0° |
| N1 | C2 | C3 | N2 | 172.5° | 180.0° |
| C2 | N1 | C1 | H8 | 179.1° | 180.0° |
| C1 | C | N | C11 | 179.0° | 180.0° |
| C1 | C | C11 | C3 | 0.4° | 0.0° |
| C1 | C | C11 | H9 | 179.6° | 180.0° |
| C1 | C | N | H10 | 180.0° | 0.1° |
| C1 | C | N | H11 | 60.0° | 180.0° |
| C2 | C3 | C11 | C | 0.6° | 0.0° |
| C2 | C3 | C11 | N2 | 173.4° | 180.0° |
| C2 | C3 | N2 | C4 | 68.9° | 148.1° |
| C2 | C3 | N2 | H6 | 111.1° | 31.9° |
| C2 | C3 | C11 | H9 | 179.4° | 180.0° |
| N | C | C11 | C3 | 178.7° | 180.0° |
| N | C | C1 | H8 | 1.5° | 0.0° |
| N | C | C11 | H9 | 1.3° | 0.0° |
| C | N | H10 | H11 | 120.0° | 179.9° |
| C | C11 | C3 | H9 | 180.0° | 180.0° |
| C | C11 | C3 | N2 | 172.8° | 180.0° |
| C11 | C | C1 | H8 | 179.5° | 179.9° |
| C11 | C | N | H10 | 1.0° | 180.0° |
| C11 | C | N | H11 | 119.0° | 0.1° |
| C11 | C3 | N2 | C4 | 104.4° | 32.0° |
| C11 | C3 | N2 | H6 | 75.6° | 148.0° |
| C11 | C3 | C2 | H7 | 178.9° | 180.0° |
| C3 | N2 | C4 | O | 4.2° | 5.2° |
| C3 | N2 | C4 | H6 | 180.0° | 180.0° |
| C3 | N2 | C4 | N3 | 174.3° | 174.8° |
| N2 | C3 | C2 | H7 | 7.4° | 0.0° |
| N2 | C3 | C11 | H9 | 7.2° | 0.0° |
| O | C4 | N2 | N3 | 178.5° | 179.9° |
| O | C4 | N3 | C5 | 5.3° | 5.1° |
| O | C4 | N3 | H1 | 174.8° | 174.8° |
| O | C4 | N2 | H6 | 175.8° | 174.8° |
| N2 | C4 | N3 | C5 | 173.2° | 174.8° |
| N2 | C4 | N3 | H1 | 6.8° | 5.3° |
| C4 | N3 | C5 | C10 | 93.7° | 146.6° |
| C4 | N3 | C5 | H1 | 180.0° | 179.9° |
| C4 | N3 | C5 | C6 | 73.5° | 33.6° |
| N3 | C4 | N2 | H6 | 5.7° | 5.1° |
| CL | C9 | C10 | C8 | 178.6° | 179.5° |
| CL | C9 | C10 | C5 | 179.8° | 180.0° |
| CL | C9 | C8 | C7 | 176.4° | 179.8° |
| CL | C9 | C8 | H4 | 3.6° | 0.3° |
| CL | C9 | C10 | H5 | 0.2° | 0.5° |
| C9 | C10 | C5 | H5 | 180.0° | 179.5° |
| C9 | C10 | C5 | N3 | 162.8° | 179.7° |
| C9 | C10 | C5 | C6 | 4.4° | 0.5° |
| C10 | C9 | C8 | C7 | 2.2° | 0.3° |
| C10 | C9 | C8 | H4 | 177.8° | 179.8° |
| C10 | C5 | N3 | C6 | 167.2° | 179.8° |
| C5 | C10 | C9 | C8 | 1.1° | 0.5° |
| C10 | C5 | C6 | C7 | 4.4° | 0.3° |
| C10 | C5 | N3 | H1 | 86.3° | 33.3° |
| C10 | C5 | C6 | H2 | 175.6° | 179.8° |
| N3 | C5 | C6 | C7 | 162.6° | 180.0° |
| N3 | C5 | C6 | H2 | 17.5° | 0.0° |
| N3 | C5 | C10 | H5 | 17.1° | 0.2° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 2.3° | 0.0° |
| C9 | C8 | C7 | H3 | 177.7° | 180.0° |
| C8 | C9 | C10 | H5 | 178.9° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | N3 | H1 | 106.5° | 146.5° |
| C5 | C6 | C7 | H3 | 179.1° | 180.0° |
| C6 | C5 | C10 | H5 | 175.6° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.0° | 180.0° |
| C6 | C7 | C8 | H4 | 177.7° | 180.0° |
| H2 | C6 | C7 | H3 | 1.0° | 0.1° |
| H3 | C7 | C8 | H4 | 2.3° | 0.1° |
