05Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.31Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.74Å | |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.34Å | |
| O1 | C9 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 106.0° | 109.8° |
| N9 | C8 | N7 | 113.3° | 110.2° |
| N9 | C8 | H6 | 123.3° | 124.9° |
| N9 | C4 | N3 | 129.2° | 134.5° |
| N9 | C4 | C5 | 106.6° | 106.8° |
| C8 | N7 | C5 | 104.3° | 107.1° |
| N7 | C8 | H6 | 123.4° | 125.0° |
| C8 | N7 | H9 | 127.9° | 126.4° |
| N3 | C4 | C5 | 124.2° | 118.7° |
| C4 | N3 | C2 | 112.8° | 120.5° |
| C4 | C5 | N7 | 109.8° | 106.1° |
| C4 | C5 | C6 | 117.0° | 118.7° |
| N7 | C5 | C6 | 133.2° | 135.2° |
| C5 | N7 | H9 | 127.9° | 126.4° |
| N3 | C2 | CL1 | 115.1° | 118.8° |
| N3 | C2 | N1 | 128.8° | 122.5° |
| C5 | C6 | N1 | 119.6° | 118.5° |
| C5 | C6 | O1 | 118.4° | 120.7° |
| CL1 | C2 | N1 | 116.2° | 118.8° |
| C2 | N1 | C6 | 117.5° | 121.2° |
| N1 | C6 | O1 | 121.9° | 120.8° |
| C6 | O1 | C9 | 116.1° | 117.0° |
| O1 | C9 | C10 | 107.8° | 109.5° |
| O1 | C9 | H7 | 109.9° | 109.5° |
| O1 | C9 | H8 | 109.9° | 109.5° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | H1 | 119.7° | 120.0° |
| C11 | C12 | H2 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C11 | C10 | C15 | 119.0° | 120.0° |
| C10 | C11 | H1 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C13 | C12 | H2 | 120.0° | 120.0° |
| C9 | C10 | C15 | 120.7° | 120.0° |
| C10 | C9 | H7 | 109.9° | 109.5° |
| C10 | C9 | H8 | 109.9° | 109.4° |
| C10 | C15 | C14 | 120.5° | 120.0° |
| C10 | C15 | H5 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H4 | 120.0° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C14 | C15 | H5 | 119.8° | 120.0° |
| C15 | C14 | H4 | 120.0° | 120.0° |
| H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C8 | N7 | H6 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.8° | 179.5° |
| C8 | N9 | C4 | C5 | 1.1° | 0.1° |
| N9 | C8 | N7 | C5 | 0.4° | 0.1° |
| N9 | C8 | N7 | H9 | 179.6° | 179.9° |
| C4 | N9 | C8 | N7 | 1.0° | 0.1° |
| N9 | C4 | N3 | C5 | 178.5° | 179.3° |
| N9 | C4 | C5 | N7 | 0.9° | 0.1° |
| N9 | C4 | N3 | C2 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | N9 | C8 | H6 | 179.0° | 179.9° |
| C8 | N7 | C5 | C4 | 0.3° | 0.0° |
| C8 | N7 | C5 | H9 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C5 | N7 | 179.7° | 179.6° |
| N3 | C4 | C5 | C6 | 0.8° | 0.5° |
| C4 | N3 | C2 | CL1 | 179.1° | 179.5° |
| C4 | N3 | C2 | N1 | 1.0° | 0.5° |
| C4 | C5 | N7 | C6 | 179.3° | 180.0° |
| C5 | C4 | N3 | C2 | 1.5° | 0.7° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C4 | C5 | C6 | O1 | 177.6° | 179.7° |
| C4 | C5 | N7 | H9 | 179.6° | 180.0° |
| N7 | C5 | C6 | N1 | 178.8° | 179.9° |
| N7 | C5 | C6 | O1 | 1.7° | 0.2° |
| C5 | N7 | C8 | H6 | 179.6° | 180.0° |
| N3 | C2 | CL1 | N1 | 179.9° | 180.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.0° |
| C5 | C6 | N1 | C2 | 1.0° | 0.2° |
| C5 | C6 | N1 | O1 | 176.9° | 179.7° |
| C5 | C6 | O1 | C9 | 165.7° | 179.7° |
| C6 | C5 | N7 | H9 | 0.3° | 0.0° |
| CL1 | C2 | N1 | C6 | 179.6° | 180.0° |
| C2 | N1 | C6 | O1 | 177.9° | 180.0° |
| N1 | C6 | O1 | C9 | 11.3° | 0.0° |
| C6 | O1 | C9 | C10 | 93.1° | 180.0° |
| C6 | O1 | C9 | H7 | 147.1° | 60.0° |
| C6 | O1 | C9 | H8 | 26.6° | 60.0° |
| O1 | C9 | C10 | C11 | 60.4° | 89.9° |
| O1 | C9 | C10 | H7 | 119.7° | 120.0° |
| O1 | C9 | C10 | H8 | 119.7° | 120.0° |
| O1 | C9 | C10 | C15 | 120.1° | 90.0° |
| O1 | C9 | H7 | H8 | 120.8° | 120.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.8° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C12 | C11 | C10 | C15 | 0.8° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C9 | C15 | 179.6° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.1° |
| C11 | C10 | C15 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H2 | 179.2° | 180.0° |
| C11 | C10 | C9 | H7 | 59.4° | 150.0° |
| C11 | C10 | C9 | H8 | 179.9° | 30.1° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C11 | H1 | 179.2° | 179.8° |
| C12 | C13 | C14 | H4 | 179.3° | 180.0° |
| C9 | C10 | C15 | C14 | 179.6° | 180.0° |
| C9 | C10 | C11 | H1 | 0.4° | 0.2° |
| C9 | C10 | C15 | H5 | 0.4° | 0.1° |
| C10 | C9 | H7 | H8 | 120.8° | 119.9° |
| C10 | C15 | C14 | C13 | 0.7° | 0.1° |
| C10 | C15 | C14 | H5 | 180.0° | 179.9° |
| C15 | C10 | C11 | H1 | 179.2° | 179.7° |
| C10 | C15 | C14 | H4 | 179.3° | 179.9° |
| C15 | C10 | C9 | H7 | 120.2° | 30.1° |
| C15 | C10 | C9 | H8 | 0.3° | 150.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | H5 | 179.3° | 180.0° |
| C14 | C13 | C12 | H2 | 179.9° | 180.0° |
| C15 | C14 | C13 | H3 | 179.3° | 180.0° |
| H1 | C11 | C12 | H2 | 0.8° | 0.2° |
| H5 | C15 | C14 | H4 | 0.7° | 0.1° |
| H4 | C14 | C13 | H3 | 0.7° | 0.0° |
| H3 | C13 | C12 | H2 | 0.0° | 0.0° |
| H6 | C8 | N7 | H9 | 0.4° | 0.0° |
