XQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9B | N9 | sing | 1.42Å | 1.40Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C9 | sing | 1.40Å | 1.46Å | |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| O2 | C2 | doub | 1.21Å | 1.19Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N2 | sing | 1.46Å | 1.47Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| O4 | C4 | sing | 1.43Å | 1.40Å | |
| C2 | N2 | sing | 1.35Å | 1.44Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| CL1 | C1 | sing | 1.80Å | 1.78Å | |
| C1 | CL2 | sing | 1.80Å | 1.76Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| O4 | H43 | sing | 0.97Å | 0.95Å | |
| O5 | H52 | sing | 0.97Å | 0.95Å | |
| N9 | H91 | sing | 0.97Å | 1.00Å | |
| O9B | H9B1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9B | N9 | C9 | 119.0° | 120.0° |
| O9B | N9 | H91 | 107.0° | 120.0° |
| N9 | O9B | H9B1 | 109.5° | 114.0° |
| C7 | C8 | C9 | 120.5° | 119.9° |
| C8 | C7 | C6 | 120.3° | 120.1° |
| C8 | C7 | H71 | 119.9° | 119.9° |
| C7 | C8 | H81 | 119.8° | 120.0° |
| C8 | C9 | N9 | 121.1° | 120.1° |
| C8 | C9 | C10 | 119.0° | 119.8° |
| C9 | C8 | H81 | 119.7° | 120.0° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C7 | C6 | C11 | 119.3° | 120.2° |
| C6 | C7 | H71 | 119.9° | 120.0° |
| N9 | C9 | C10 | 119.9° | 120.1° |
| C9 | N9 | H91 | 107.0° | 120.0° |
| C9 | C10 | C11 | 120.6° | 119.9° |
| C9 | C10 | H101 | 119.7° | 120.0° |
| O2 | C2 | N2 | 119.6° | 120.0° |
| O2 | C2 | C1 | 122.9° | 120.0° |
| C5 | C6 | C11 | 121.2° | 119.9° |
| C6 | C5 | C3 | 107.4° | 109.4° |
| C6 | C5 | O5 | 110.5° | 109.4° |
| C6 | C5 | H51 | 109.9° | 109.5° |
| C6 | C11 | C10 | 120.4° | 120.1° |
| C6 | C11 | H111 | 119.8° | 120.0° |
| C5 | C3 | C4 | 111.1° | 109.4° |
| C5 | C3 | N2 | 103.6° | 109.5° |
| C3 | C5 | O5 | 107.4° | 109.5° |
| C5 | C3 | H31 | 109.4° | 109.4° |
| C3 | C5 | H51 | 109.7° | 109.5° |
| C4 | C3 | N2 | 112.4° | 109.5° |
| C3 | C4 | O4 | 107.0° | 109.4° |
| C4 | C3 | H31 | 109.7° | 109.5° |
| C3 | C4 | H41 | 110.1° | 109.5° |
| C3 | C4 | H42 | 110.1° | 109.5° |
| C3 | N2 | C2 | 121.5° | 120.0° |
| N2 | C3 | H31 | 110.4° | 109.5° |
| C3 | N2 | H21 | 119.2° | 120.0° |
| O5 | C5 | H51 | 111.8° | 109.5° |
| C5 | O5 | H52 | 109.5° | 114.0° |
| C11 | C10 | H101 | 119.7° | 120.1° |
| C10 | C11 | H111 | 119.9° | 119.9° |
| O4 | C4 | H41 | 110.1° | 109.5° |
| O4 | C4 | H42 | 110.1° | 109.5° |
| C4 | O4 | H43 | 109.5° | 113.9° |
| N2 | C2 | C1 | 117.5° | 120.0° |
| C2 | N2 | H21 | 119.2° | 120.0° |
| C2 | C1 | CL1 | 112.5° | 109.5° |
| C2 | C1 | CL2 | 111.9° | 109.4° |
| C2 | C1 | H11 | 108.1° | 109.5° |
| CL1 | C1 | CL2 | 112.5° | 109.5° |
| CL1 | C1 | H11 | 105.6° | 109.5° |
| CL2 | C1 | H11 | 105.8° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9B | N9 | C9 | C8 | 1.7° | 180.0° |
| O9B | N9 | C9 | H91 | 121.4° | 179.9° |
| O9B | N9 | C9 | C10 | 177.2° | 0.3° |
| C7 | C8 | C9 | H81 | 180.0° | 180.0° |
| C8 | C7 | C6 | H71 | 180.0° | 180.0° |
| C7 | C8 | C9 | N9 | 179.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | C5 | 179.4° | 180.0° |
| C8 | C7 | C6 | C11 | 1.4° | 0.3° |
| C9 | C8 | C7 | C6 | 0.9° | 0.0° |
| C8 | C9 | N9 | C10 | 178.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.7° | 0.2° |
| C8 | C9 | C10 | H101 | 179.3° | 179.7° |
| C9 | C8 | C7 | H71 | 179.1° | 180.0° |
| C8 | C9 | N9 | H91 | 119.6° | 0.1° |
| C7 | C6 | C5 | C11 | 177.9° | 179.7° |
| C7 | C6 | C5 | C3 | 72.0° | 84.7° |
| C7 | C6 | C5 | O5 | 171.1° | 35.3° |
| C7 | C6 | C11 | C10 | 0.9° | 0.3° |
| C7 | C6 | C5 | H51 | 47.2° | 155.3° |
| C7 | C6 | C11 | H111 | 179.1° | 179.8° |
| C6 | C7 | C8 | H81 | 179.0° | 180.0° |
| N9 | C9 | C10 | C11 | 179.6° | 179.9° |
| N9 | C9 | C10 | H101 | 0.4° | 0.0° |
| N9 | C9 | C8 | H81 | 1.0° | 0.0° |
| C9 | N9 | O9B | H9B1 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.1° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C9 | C8 | H81 | 179.9° | 179.7° |
| C10 | C9 | N9 | H91 | 61.5° | 179.8° |
| O2 | C2 | N2 | C3 | 1.3° | 0.0° |
| O2 | C2 | N2 | C1 | 179.5° | 180.0° |
| O2 | C2 | C1 | CL1 | 63.8° | 125.0° |
| O2 | C2 | C1 | CL2 | 64.0° | 5.1° |
| O2 | C2 | C1 | H11 | 179.9° | 115.0° |
| O2 | C2 | N2 | H21 | 178.7° | 180.0° |
| C6 | C5 | C3 | O5 | 118.9° | 119.9° |
| C6 | C5 | C3 | H51 | 119.4° | 120.0° |
| C6 | C5 | C3 | C4 | 179.4° | 175.0° |
| C6 | C5 | C3 | N2 | 59.7° | 55.0° |
| C6 | C5 | O5 | H51 | 122.7° | 120.0° |
| C5 | C6 | C11 | C10 | 178.8° | 180.0° |
| C6 | C5 | C3 | H31 | 58.1° | 65.1° |
| C5 | C6 | C11 | H111 | 1.2° | 0.1° |
| C5 | C6 | C7 | H71 | 0.6° | 0.0° |
| C6 | C5 | O5 | H52 | 180.0° | 60.0° |
| C11 | C6 | C5 | C3 | 105.9° | 95.0° |
| C11 | C6 | C5 | O5 | 11.0° | 145.0° |
| C6 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C6 | C5 | H51 | 134.8° | 25.0° |
| C6 | C11 | C10 | H101 | 179.8° | 180.0° |
| C11 | C6 | C7 | H71 | 178.6° | 179.7° |
| C5 | C3 | C4 | N2 | 115.6° | 120.0° |
| C5 | C3 | C4 | H31 | 121.1° | 119.9° |
| C5 | C3 | N2 | H31 | 117.1° | 120.0° |
| C3 | C5 | O5 | H51 | 120.4° | 120.0° |
| C5 | C3 | C4 | O4 | 177.0° | 55.0° |
| C5 | C3 | N2 | C2 | 113.7° | 155.0° |
| C5 | C3 | C4 | H41 | 63.4° | 175.1° |
| C5 | C3 | C4 | H42 | 57.4° | 65.0° |
| C5 | C3 | N2 | H21 | 66.3° | 25.0° |
| C3 | C5 | O5 | H52 | 63.2° | 59.9° |
| C4 | C3 | N2 | H31 | 122.9° | 120.0° |
| C4 | C3 | C5 | O5 | 61.7° | 55.0° |
| C3 | C4 | O4 | H41 | 119.6° | 120.0° |
| C3 | C4 | O4 | H42 | 119.6° | 120.0° |
| C4 | C3 | N2 | C2 | 126.3° | 85.0° |
| C3 | C4 | H41 | H42 | 121.2° | 120.0° |
| C4 | C3 | C5 | H51 | 60.0° | 65.0° |
| C4 | C3 | N2 | H21 | 53.7° | 95.0° |
| C3 | C4 | O4 | H43 | 180.0° | 180.0° |
| N2 | C3 | C5 | O5 | 59.2° | 65.0° |
| N2 | C3 | C4 | O4 | 61.4° | 65.0° |
| C3 | N2 | C2 | H21 | 180.0° | 180.0° |
| C3 | N2 | C2 | C1 | 178.2° | 180.0° |
| N2 | C3 | C4 | H41 | 179.0° | 55.0° |
| N2 | C3 | C4 | H42 | 58.2° | 175.0° |
| N2 | C3 | C5 | H51 | 179.0° | 175.0° |
| O5 | C5 | C3 | H31 | 177.0° | 175.0° |
| O4 | C4 | C3 | H31 | 61.8° | 175.0° |
| O4 | C4 | H41 | H42 | 121.1° | 120.0° |
| N2 | C2 | C1 | CL1 | 115.7° | 55.0° |
| N2 | C2 | C1 | CL2 | 116.5° | 175.0° |
| N2 | C2 | C1 | H11 | 0.4° | 65.0° |
| C2 | N2 | C3 | H31 | 3.4° | 35.0° |
| C2 | C1 | CL1 | CL2 | 127.5° | 120.0° |
| C2 | C1 | CL1 | H11 | 117.6° | 120.0° |
| C2 | C1 | CL2 | H11 | 117.5° | 120.0° |
| C1 | C2 | N2 | H21 | 1.8° | 0.0° |
| CL1 | C1 | CL2 | H11 | 114.8° | 120.0° |
| H31 | C3 | C4 | H41 | 57.8° | 65.0° |
| H31 | C3 | C4 | H42 | 178.6° | 55.0° |
| H31 | C3 | C5 | H51 | 61.3° | 55.0° |
| H31 | C3 | N2 | H21 | 176.6° | 145.0° |
| H41 | C4 | O4 | H43 | 60.4° | 60.0° |
| H42 | C4 | O4 | H43 | 60.4° | 60.0° |
| H51 | C5 | O5 | H52 | 57.2° | 180.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.1° |
| H71 | C7 | C8 | H81 | 0.9° | 0.1° |
| H91 | N9 | O9B | H9B1 | 58.7° | 0.0° |
