XQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | sing | 1.41Å | 1.32Å | Aromatic |
| C1 | NAF | doub | 1.30Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.33Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.35Å | 1.23Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | C15 | sing | 1.51Å | 1.53Å | |
| C9 | N8 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.53Å | |
| C11 | O14 | doub | 1.21Å | 1.25Å | |
| C11 | O12 | sing | 1.35Å | 1.36Å | |
| C13 | O12 | sing | 1.45Å | 1.43Å | |
| N8 | N7 | sing | 1.40Å | 1.24Å | Aromatic |
| O3 | NAF | sing | 1.21Å | 1.23Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | NAF | 105.7° | 106.6° |
| C1 | C5 | C4 | 104.9° | 103.9° |
| C5 | C1 | H1 | 127.1° | 126.7° |
| C1 | C5 | H5 | 127.5° | 128.1° |
| C1 | NAF | O3 | 109.2° | 112.0° |
| NAF | C1 | H1 | 127.1° | 126.7° |
| C5 | C4 | C6 | 128.0° | 127.0° |
| C5 | C4 | O3 | 109.9° | 106.1° |
| C4 | C5 | H5 | 127.6° | 128.1° |
| C6 | C4 | O3 | 122.1° | 127.0° |
| C4 | C6 | C10 | 123.6° | 126.6° |
| C4 | C6 | N7 | 129.6° | 126.5° |
| C4 | O3 | NAF | 110.3° | 111.4° |
| C10 | C6 | N7 | 106.8° | 106.9° |
| C6 | C10 | C9 | 104.5° | 107.0° |
| C6 | C10 | C11 | 127.7° | 126.5° |
| C6 | N7 | N8 | 111.0° | 108.3° |
| C6 | N7 | H7 | 124.5° | 125.8° |
| C10 | C9 | C15 | 126.2° | 125.7° |
| C10 | C9 | N8 | 107.6° | 108.5° |
| C9 | C10 | C11 | 127.7° | 126.5° |
| C15 | C9 | N8 | 126.2° | 125.8° |
| C9 | C15 | H151 | 109.5° | 109.5° |
| C9 | C15 | H152 | 109.5° | 109.5° |
| C9 | C15 | H153 | 109.5° | 109.5° |
| C9 | N8 | N7 | 110.0° | 109.3° |
| C10 | C11 | O14 | 120.0° | 120.0° |
| C10 | C11 | O12 | 120.0° | 120.0° |
| O14 | C11 | O12 | 120.0° | 120.0° |
| C11 | O12 | C13 | 109.5° | 117.0° |
| O12 | C13 | H131 | 109.5° | 109.5° |
| O12 | C13 | H132 | 109.5° | 109.4° |
| O12 | C13 | H133 | 109.5° | 109.4° |
| N8 | N7 | H7 | 124.5° | 125.9° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | NAF | H1 | 180.0° | 179.7° |
| C1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C1 | C5 | C4 | C6 | 180.0° | 179.9° |
| C1 | C5 | C4 | O3 | 0.0° | 0.0° |
| C5 | C1 | NAF | O3 | 0.0° | 0.0° |
| NAF | C1 | C5 | C4 | 0.0° | 0.0° |
| C1 | NAF | O3 | C4 | 0.0° | 0.0° |
| NAF | C1 | C5 | H5 | 180.0° | 180.0° |
| C5 | C4 | C6 | O3 | 180.0° | 179.9° |
| C5 | C4 | C6 | C10 | 12.2° | 135.0° |
| C5 | C4 | C6 | N7 | 167.8° | 45.4° |
| C5 | C4 | O3 | NAF | 0.0° | 0.0° |
| C4 | C5 | C1 | H1 | 180.0° | 179.7° |
| C4 | C6 | C10 | N7 | 180.0° | 179.6° |
| C4 | C6 | C10 | C9 | 180.0° | 179.9° |
| C4 | C6 | C10 | C11 | 0.1° | 0.2° |
| C4 | C6 | N7 | N8 | 180.0° | 179.9° |
| C6 | C4 | O3 | NAF | 180.0° | 179.9° |
| C6 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | C6 | N7 | H7 | 0.0° | 0.1° |
| O3 | C4 | C6 | C10 | 167.8° | 44.8° |
| O3 | C4 | C6 | N7 | 12.2° | 134.7° |
| O3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C6 | C10 | C9 | C11 | 179.9° | 179.9° |
| C6 | C10 | C9 | C15 | 180.0° | 180.0° |
| C6 | C10 | C9 | N8 | 0.1° | 0.2° |
| C6 | C10 | C11 | O14 | 30.5° | 90.1° |
| C6 | C10 | C11 | O12 | 149.5° | 89.9° |
| C10 | C6 | N7 | N8 | 0.0° | 0.3° |
| C10 | C6 | N7 | H7 | 180.0° | 179.7° |
| N7 | C6 | C10 | C9 | 0.1° | 0.3° |
| C6 | N7 | N8 | C9 | 0.0° | 0.1° |
| N7 | C6 | C10 | C11 | 180.0° | 179.8° |
| C6 | N7 | N8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C15 | N8 | 179.9° | 179.8° |
| C9 | C10 | C11 | O14 | 149.4° | 90.1° |
| C9 | C10 | C11 | O12 | 30.6° | 90.0° |
| C10 | C9 | N8 | N7 | 0.1° | 0.0° |
| C10 | C9 | C15 | H151 | 179.9° | 90.0° |
| C10 | C9 | C15 | H152 | 59.9° | 150.0° |
| C10 | C9 | C15 | H153 | 60.1° | 30.1° |
| C15 | C9 | C10 | C11 | 0.1° | 0.1° |
| C15 | C9 | N8 | N7 | 180.0° | 179.8° |
| C9 | C15 | H151 | H152 | 120.0° | 120.0° |
| C9 | C15 | H151 | H153 | 120.0° | 120.0° |
| C9 | C15 | H152 | H153 | 120.0° | 120.0° |
| N8 | C9 | C10 | C11 | 180.0° | 179.9° |
| C9 | N8 | N7 | H7 | 180.0° | 179.9° |
| N8 | C9 | C15 | H151 | 0.0° | 89.8° |
| N8 | C9 | C15 | H152 | 120.0° | 30.2° |
| N8 | C9 | C15 | H153 | 120.0° | 150.2° |
| C10 | C11 | O14 | O12 | 180.0° | 180.0° |
| C10 | C11 | O12 | C13 | 141.5° | 180.0° |
| O14 | C11 | O12 | C13 | 38.6° | 0.0° |
| C11 | O12 | C13 | H131 | 180.0° | 180.0° |
| C11 | O12 | C13 | H132 | 60.0° | 60.0° |
| C11 | O12 | C13 | H133 | 60.0° | 59.9° |
| O12 | C13 | H131 | H132 | 120.0° | 120.0° |
| O12 | C13 | H131 | H133 | 120.0° | 120.0° |
| O12 | C13 | H132 | H133 | 120.0° | 119.9° |
| O3 | NAF | C1 | H1 | 180.0° | 179.7° |
| H1 | C1 | C5 | H5 | 0.0° | 0.2° |
| H151 | C15 | H152 | H153 | 119.9° | 119.9° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
