Q9P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | N9 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | N5 | sing | 1.33Å | 1.32Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.34Å | Aromatic |
| N5 | C4 | doub | 1.33Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| O11 | C7 | sing | 1.35Å | 1.24Å | |
| C4 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.43Å | |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.40Å | |
| C2 | CL1 | sing | 1.74Å | 1.70Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C17 | C16 | C15 | 118.8° | 120.0° |
| C16 | C17 | H4 | 119.7° | 120.0° |
| C17 | C16 | H8 | 120.6° | 120.0° |
| C17 | C18 | C13 | 121.4° | 120.0° |
| C18 | C17 | H4 | 119.7° | 120.0° |
| C17 | C18 | H7 | 119.3° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C16 | C15 | H3 | 119.8° | 120.0° |
| C15 | C16 | H8 | 120.6° | 120.0° |
| C18 | C13 | C14 | 117.2° | 120.0° |
| C18 | C13 | C12 | 123.3° | 120.0° |
| C13 | C18 | H7 | 119.3° | 120.0° |
| N9 | C10 | N5 | 107.9° | 109.7° |
| C10 | N9 | N8 | 109.3° | 107.0° |
| N9 | C10 | H2 | 126.0° | 125.2° |
| C10 | N5 | C4 | 107.8° | 109.8° |
| N5 | C10 | H2 | 126.1° | 125.2° |
| N9 | N8 | C4 | 105.3° | 106.4° |
| N9 | N8 | C7 | 130.6° | 133.3° |
| N5 | C4 | N8 | 109.7° | 107.2° |
| N5 | C4 | N3 | 131.1° | 132.5° |
| C15 | C14 | C13 | 121.5° | 120.0° |
| C14 | C15 | H3 | 119.7° | 120.0° |
| C15 | C14 | H9 | 119.2° | 120.0° |
| C4 | N8 | C7 | 124.1° | 120.2° |
| N8 | C4 | N3 | 119.2° | 120.3° |
| N8 | C7 | O11 | 120.1° | 120.5° |
| N8 | C7 | C6 | 118.1° | 118.8° |
| O11 | C7 | C6 | 121.7° | 120.6° |
| C7 | O11 | H1 | 109.5° | 114.0° |
| C4 | N3 | C2 | 121.0° | 121.0° |
| C7 | C6 | C2 | 116.0° | 119.2° |
| C7 | C6 | C12 | 122.4° | 120.4° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C13 | C14 | H9 | 119.2° | 120.0° |
| C13 | C12 | C6 | 116.8° | 109.5° |
| C13 | C12 | H5 | 107.6° | 109.5° |
| C13 | C12 | H6 | 107.6° | 109.5° |
| N3 | C2 | C6 | 121.6° | 120.4° |
| N3 | C2 | CL1 | 114.6° | 119.8° |
| C2 | C6 | C12 | 121.4° | 120.4° |
| C6 | C2 | CL1 | 123.8° | 119.8° |
| C6 | C12 | H5 | 107.6° | 109.5° |
| C6 | C12 | H6 | 107.6° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H4 | 180.0° | 179.2° |
| C17 | C16 | C15 | H8 | 180.0° | 179.2° |
| C16 | C17 | C18 | C13 | 1.2° | 0.5° |
| C17 | C16 | C15 | C14 | 0.5° | 0.6° |
| C17 | C16 | C15 | H3 | 179.5° | 179.4° |
| C16 | C17 | C18 | H7 | 178.8° | 179.4° |
| C18 | C17 | C16 | C15 | 0.1° | 0.8° |
| C17 | C18 | C13 | H7 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 1.9° | 0.0° |
| C17 | C18 | C13 | C12 | 179.1° | 179.7° |
| C18 | C17 | C16 | H8 | 179.9° | 179.9° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C15 | C16 | C17 | H4 | 179.9° | 180.0° |
| C16 | C15 | C14 | H9 | 179.6° | 179.9° |
| C18 | C13 | C14 | C15 | 1.5° | 0.2° |
| C18 | C13 | C14 | C12 | 177.3° | 179.7° |
| C18 | C13 | C12 | C6 | 47.4° | 89.7° |
| C13 | C18 | C17 | H4 | 178.9° | 179.7° |
| C18 | C13 | C12 | H5 | 168.5° | 150.3° |
| C18 | C13 | C12 | H6 | 73.7° | 30.3° |
| C18 | C13 | C14 | H9 | 178.5° | 179.6° |
| N9 | C10 | N5 | H2 | 180.0° | 180.0° |
| N9 | C10 | N5 | C4 | 0.4° | 0.0° |
| C10 | N9 | N8 | C4 | 0.1° | 0.0° |
| C10 | N9 | N8 | C7 | 179.9° | 180.0° |
| N5 | C10 | N9 | N8 | 0.3° | 0.0° |
| C10 | N5 | C4 | N8 | 0.3° | 0.0° |
| C10 | N5 | C4 | N3 | 179.8° | 180.0° |
| N9 | N8 | C4 | N5 | 0.1° | 0.0° |
| N9 | N8 | C4 | C7 | 180.0° | 180.0° |
| N9 | N8 | C7 | O11 | 0.3° | 0.0° |
| N9 | N8 | C4 | N3 | 179.7° | 180.0° |
| N9 | N8 | C7 | C6 | 178.7° | 180.0° |
| N8 | N9 | C10 | H2 | 179.7° | 180.0° |
| N5 | C4 | N8 | N3 | 179.6° | 179.9° |
| N5 | C4 | N8 | C7 | 179.9° | 180.0° |
| N5 | C4 | N3 | C2 | 179.7° | 179.9° |
| C4 | N5 | C10 | H2 | 179.6° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 178.8° | 180.0° |
| C14 | C15 | C16 | H8 | 179.5° | 179.8° |
| C4 | N8 | C7 | O11 | 179.7° | 180.0° |
| C4 | N8 | C7 | C6 | 1.2° | 0.0° |
| N8 | C4 | N3 | C2 | 0.2° | 0.0° |
| N8 | C7 | O11 | C6 | 178.4° | 179.9° |
| C7 | N8 | C4 | N3 | 0.3° | 0.0° |
| N8 | C7 | C6 | C2 | 2.0° | 0.0° |
| N8 | C7 | C6 | C12 | 177.7° | 180.0° |
| N8 | C7 | O11 | H1 | 180.0° | 0.1° |
| O11 | C7 | C6 | C2 | 179.6° | 180.0° |
| O11 | C7 | C6 | C12 | 3.9° | 0.0° |
| C4 | N3 | C2 | C6 | 1.2° | 0.0° |
| C4 | N3 | C2 | CL1 | 179.9° | 179.9° |
| C7 | C6 | C12 | C13 | 90.9° | 95.0° |
| C7 | C6 | C2 | N3 | 2.1° | 0.0° |
| C7 | C6 | C2 | C12 | 175.7° | 180.0° |
| C7 | C6 | C2 | CL1 | 179.3° | 179.9° |
| C7 | C6 | C12 | H5 | 148.0° | 144.9° |
| C7 | C6 | C12 | H6 | 30.2° | 25.0° |
| C6 | C7 | O11 | H1 | 1.6° | 179.9° |
| C14 | C13 | C12 | C6 | 135.5° | 90.0° |
| C13 | C14 | C15 | H3 | 179.6° | 180.0° |
| C14 | C13 | C12 | H5 | 14.4° | 30.0° |
| C14 | C13 | C12 | H6 | 103.4° | 150.0° |
| C14 | C13 | C18 | H7 | 178.1° | 180.0° |
| C13 | C12 | C6 | C2 | 93.7° | 85.0° |
| C13 | C12 | C6 | H5 | 121.0° | 120.1° |
| C13 | C12 | C6 | H6 | 121.1° | 120.0° |
| C13 | C12 | H5 | H6 | 116.7° | 120.0° |
| C12 | C13 | C18 | H7 | 0.9° | 0.3° |
| C12 | C13 | C14 | H9 | 1.2° | 0.1° |
| N3 | C2 | C6 | CL1 | 178.6° | 179.9° |
| N3 | C2 | C6 | C12 | 177.7° | 180.0° |
| C2 | C6 | C12 | H5 | 27.3° | 35.0° |
| C2 | C6 | C12 | H6 | 145.2° | 155.0° |
| C12 | C6 | C2 | CL1 | 3.6° | 0.1° |
| C6 | C12 | H5 | H6 | 116.7° | 119.9° |
| H3 | C15 | C16 | H8 | 0.5° | 0.2° |
| H3 | C15 | C14 | H9 | 0.4° | 0.1° |
| H4 | C17 | C18 | H7 | 1.1° | 0.2° |
| H4 | C17 | C16 | H8 | 0.1° | 0.8° |
