QXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.38Å | 1.44Å | |
| N04 | C03 | doub | 1.33Å | 1.32Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | doub | 1.32Å | 1.31Å | Aromatic |
| C07 | N06 | sing | 1.33Å | 1.35Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.37Å | Aromatic |
| C09 | N08 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.40Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C12 | C01 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C11 | doub | 1.41Å | 1.36Å | Aromatic |
| C12 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C03 | N04 | 122.6° | 120.8° |
| C03 | N02 | C01 | 120.2° | 120.0° |
| N02 | C03 | C11 | 119.8° | 120.8° |
| C03 | N02 | H021 | 106.8° | 120.0° |
| C03 | N04 | C05 | 121.9° | 121.0° |
| N04 | C03 | C11 | 117.5° | 118.4° |
| N04 | C05 | N06 | 121.4° | 122.7° |
| N04 | C05 | H051 | 119.3° | 118.7° |
| C05 | N06 | C07 | 120.7° | 120.7° |
| N06 | C05 | H051 | 119.3° | 118.6° |
| N06 | C07 | N08 | 133.3° | 134.3° |
| N06 | C07 | C11 | 119.0° | 118.6° |
| C07 | N08 | C09 | 109.5° | 110.1° |
| N08 | C07 | C11 | 107.7° | 107.1° |
| C07 | N08 | H081 | 125.2° | 125.0° |
| N08 | C09 | C10 | 108.0° | 109.8° |
| N08 | C09 | H091 | 126.0° | 125.1° |
| C09 | N08 | H081 | 125.2° | 124.9° |
| C09 | C10 | C11 | 107.4° | 106.8° |
| C09 | C10 | H101 | 126.3° | 126.6° |
| C10 | C09 | H091 | 126.0° | 125.1° |
| C10 | C11 | C03 | 133.1° | 135.1° |
| C10 | C11 | C07 | 107.4° | 106.2° |
| C11 | C10 | H101 | 126.3° | 126.6° |
| N02 | C01 | C12 | 112.2° | 109.5° |
| N02 | C01 | H012 | 108.8° | 109.5° |
| N02 | C01 | H011 | 108.8° | 109.5° |
| C01 | N02 | H021 | 106.7° | 119.9° |
| C01 | C12 | C13 | 118.3° | 119.6° |
| C01 | C12 | N17 | 121.2° | 119.6° |
| C12 | C01 | H012 | 108.8° | 109.4° |
| C12 | C01 | H011 | 108.8° | 109.5° |
| C12 | C13 | C14 | 120.0° | 119.2° |
| C13 | C12 | N17 | 120.5° | 120.8° |
| C12 | C13 | H131 | 120.0° | 120.4° |
| C13 | C14 | C15 | 117.9° | 118.4° |
| C13 | C14 | H141 | 121.1° | 120.8° |
| C14 | C13 | H131 | 120.0° | 120.4° |
| C14 | C15 | C16 | 118.9° | 119.2° |
| C14 | C15 | H151 | 120.6° | 120.4° |
| C15 | C14 | H141 | 121.0° | 120.8° |
| C15 | C16 | N17 | 121.5° | 120.8° |
| C15 | C16 | H161 | 119.3° | 119.6° |
| C16 | C15 | H151 | 120.6° | 120.4° |
| C16 | N17 | C12 | 121.2° | 121.8° |
| N17 | C16 | H161 | 119.3° | 119.6° |
| C03 | C11 | C07 | 119.5° | 118.7° |
| H012 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C03 | N04 | C11 | 179.9° | 180.0° |
| N02 | C03 | N04 | C05 | 180.0° | 180.0° |
| N02 | C03 | C11 | C10 | 0.2° | 0.0° |
| C03 | N02 | C01 | H021 | 121.5° | 179.9° |
| C03 | N02 | C01 | C12 | 105.1° | 180.0° |
| N02 | C03 | C11 | C07 | 179.9° | 179.7° |
| C03 | N02 | C01 | H012 | 134.5° | 60.0° |
| C03 | N02 | C01 | H011 | 15.3° | 60.0° |
| C03 | N04 | C05 | N06 | 0.2° | 0.4° |
| N04 | C03 | C11 | C10 | 179.8° | 179.9° |
| N04 | C03 | N02 | C01 | 35.8° | 0.0° |
| N04 | C03 | C11 | C07 | 0.0° | 0.3° |
| C03 | N04 | C05 | H051 | 179.7° | 180.0° |
| N04 | C03 | N02 | H021 | 157.3° | 179.9° |
| N04 | C05 | N06 | H051 | 180.0° | 179.6° |
| N04 | C05 | N06 | C07 | 0.4° | 0.5° |
| C05 | N04 | C03 | C11 | 0.0° | 0.1° |
| C05 | N06 | C07 | N08 | 179.8° | 179.8° |
| C05 | N06 | C07 | C11 | 0.3° | 0.2° |
| N06 | C07 | N08 | C11 | 179.9° | 180.0° |
| N06 | C07 | N08 | C09 | 180.0° | 179.8° |
| N06 | C07 | C11 | C10 | 180.0° | 180.0° |
| N06 | C07 | C11 | C03 | 0.1° | 0.2° |
| C07 | N06 | C05 | H051 | 179.6° | 179.9° |
| N06 | C07 | N08 | H081 | 0.0° | 0.2° |
| C07 | N08 | C09 | H081 | 180.0° | 179.5° |
| C07 | N08 | C09 | C10 | 0.1° | 0.5° |
| N08 | C07 | C11 | C10 | 0.1° | 0.0° |
| N08 | C07 | C11 | C03 | 180.0° | 179.8° |
| C07 | N08 | C09 | H091 | 179.9° | 180.0° |
| N08 | C09 | C10 | H091 | 180.0° | 179.6° |
| N08 | C09 | C10 | C11 | 0.0° | 0.4° |
| C09 | N08 | C07 | C11 | 0.1° | 0.3° |
| N08 | C09 | C10 | H101 | 180.0° | 179.6° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C03 | 179.9° | 180.0° |
| C09 | C10 | C11 | C07 | 0.0° | 0.3° |
| C10 | C09 | N08 | H081 | 180.0° | 180.0° |
| C10 | C11 | C03 | C07 | 179.8° | 179.7° |
| C11 | C10 | C09 | H091 | 180.0° | 180.0° |
| N02 | C01 | C12 | H012 | 120.4° | 120.0° |
| N02 | C01 | C12 | H011 | 120.4° | 120.0° |
| N02 | C01 | C12 | C13 | 167.0° | 95.0° |
| C01 | N02 | C03 | C11 | 144.1° | 180.0° |
| N02 | C01 | C12 | N17 | 13.8° | 84.8° |
| N02 | C01 | H012 | H011 | 118.8° | 120.0° |
| C01 | C12 | C13 | N17 | 179.2° | 179.8° |
| C01 | C12 | C13 | C14 | 179.7° | 180.0° |
| C01 | C12 | N17 | C16 | 179.7° | 179.7° |
| C01 | C12 | C13 | H131 | 0.3° | 0.0° |
| C12 | C01 | H012 | H011 | 118.7° | 120.0° |
| C12 | C01 | N02 | H021 | 16.4° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | N17 | C16 | 0.5° | 0.5° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C12 | C01 | H012 | 72.7° | 145.0° |
| C13 | C12 | C01 | H011 | 46.6° | 25.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | N17 | 0.5° | 0.3° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C15 | C16 | N17 | H161 | 180.0° | 179.7° |
| C15 | C16 | N17 | C12 | 0.2° | 0.5° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| N17 | C16 | C15 | H151 | 179.9° | 179.8° |
| C03 | C11 | C10 | H101 | 0.1° | 0.0° |
| C11 | C03 | N02 | H021 | 22.6° | 0.0° |
| C07 | C11 | C10 | H101 | 180.0° | 179.7° |
| C11 | C07 | N08 | H081 | 179.9° | 179.8° |
| C12 | N17 | C16 | H161 | 179.8° | 179.8° |
| N17 | C12 | C13 | H131 | 179.5° | 179.8° |
| N17 | C12 | C01 | H012 | 106.6° | 35.2° |
| N17 | C12 | C01 | H011 | 134.2° | 155.3° |
| H161 | C16 | C15 | H151 | 0.1° | 0.1° |
| H151 | C15 | C14 | H141 | 0.1° | 0.1° |
| H141 | C14 | C13 | H131 | 0.2° | 0.1° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H012 | C01 | N02 | H021 | 104.0° | 119.9° |
| H011 | C01 | N02 | H021 | 136.8° | 120.0° |
| H091 | C09 | N08 | H081 | 0.1° | 0.4° |
