XQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | CAJ | doub | 1.21Å | 1.25Å | |
| OAB | CAH | doub | 1.21Å | 1.22Å | |
| NAA | CAL | doub | 1.28Å | 1.32Å | |
| CAJ | CAL | sing | 1.48Å | 1.34Å | |
| CAJ | OAC | sing | 1.35Å | 1.26Å | |
| CAH | CAM | sing | 1.51Å | 1.51Å | |
| CAL | CAN | sing | 1.51Å | 1.50Å | |
| CAM | CAI | sing | 1.53Å | 1.52Å | |
| CAM | OAG | sing | 1.43Å | 1.44Å | |
| CAN | CAI | sing | 1.53Å | 1.52Å | |
| CAN | CAK | sing | 1.51Å | 1.50Å | |
| CAK | OAF | doub | 1.21Å | 1.25Å | |
| CAK | OAD | sing | 1.34Å | 1.25Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| OAD | H4 | sing | 0.97Å | 0.95Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| OAG | H8 | sing | 0.97Å | 0.95Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | CAJ | CAL | 116.5° | 120.0° |
| OAE | CAJ | OAC | 119.9° | 120.0° |
| OAB | CAH | CAM | 118.7° | 120.0° |
| OAB | CAH | H9 | 120.7° | 120.0° |
| NAA | CAL | CAJ | 117.0° | 120.0° |
| NAA | CAL | CAN | 114.0° | 120.0° |
| CAL | NAA | H2 | 112.0° | 120.0° |
| CAL | CAJ | OAC | 123.6° | 120.0° |
| CAJ | CAL | CAN | 129.0° | 120.0° |
| CAJ | OAC | H1 | 109.5° | 116.9° |
| CAH | CAM | CAI | 115.0° | 109.4° |
| CAH | CAM | OAG | 111.8° | 109.5° |
| CAH | CAM | H7 | 106.7° | 109.5° |
| CAM | CAH | H9 | 120.6° | 120.0° |
| CAL | CAN | CAI | 117.9° | 109.5° |
| CAL | CAN | CAK | 107.7° | 109.5° |
| CAL | CAN | H3 | 108.7° | 109.5° |
| CAI | CAM | OAG | 108.9° | 109.5° |
| CAM | CAI | CAN | 123.2° | 109.5° |
| CAM | CAI | H5 | 105.9° | 109.5° |
| CAM | CAI | H6 | 105.9° | 109.5° |
| CAI | CAM | H7 | 106.5° | 109.5° |
| OAG | CAM | H7 | 107.5° | 109.5° |
| CAM | OAG | H8 | 109.5° | 114.1° |
| CAI | CAN | CAK | 105.2° | 109.5° |
| CAI | CAN | H3 | 108.4° | 109.4° |
| CAN | CAI | H5 | 105.9° | 109.4° |
| CAN | CAI | H6 | 105.9° | 109.5° |
| CAN | CAK | OAF | 117.4° | 120.0° |
| CAN | CAK | OAD | 119.8° | 120.0° |
| CAK | CAN | H3 | 108.7° | 109.5° |
| OAF | CAK | OAD | 122.8° | 120.0° |
| CAK | OAD | H4 | 109.5° | 117.0° |
| H5 | CAI | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | CAJ | CAL | NAA | 0.8° | 180.0° |
| OAE | CAJ | CAL | OAC | 179.6° | 179.8° |
| OAE | CAJ | CAL | CAN | 178.2° | 0.0° |
| OAE | CAJ | OAC | H1 | 0.0° | 0.0° |
| OAB | CAH | CAM | H9 | 180.0° | 180.0° |
| OAB | CAH | CAM | CAI | 153.9° | 120.0° |
| OAB | CAH | CAM | OAG | 81.2° | 0.0° |
| OAB | CAH | CAM | H7 | 36.0° | 120.0° |
| NAA | CAL | CAJ | CAN | 177.4° | 180.0° |
| NAA | CAL | CAJ | OAC | 179.6° | 0.2° |
| NAA | CAL | CAN | CAI | 128.1° | 5.0° |
| NAA | CAL | CAN | CAK | 113.2° | 115.0° |
| NAA | CAL | CAN | H3 | 4.3° | 125.0° |
| CAJ | CAL | CAN | CAI | 54.5° | 175.0° |
| CAJ | CAL | CAN | CAK | 64.2° | 65.0° |
| CAL | CAJ | OAC | H1 | 179.6° | 179.7° |
| CAJ | CAL | NAA | H2 | 177.8° | 180.0° |
| CAJ | CAL | CAN | H3 | 178.3° | 55.0° |
| OAC | CAJ | CAL | CAN | 2.2° | 179.8° |
| CAH | CAM | CAI | OAG | 126.4° | 120.0° |
| CAH | CAM | CAI | H7 | 117.9° | 120.0° |
| CAH | CAM | OAG | H7 | 116.7° | 120.0° |
| CAH | CAM | CAI | CAN | 2.7° | 175.0° |
| CAH | CAM | CAI | H5 | 119.2° | 55.0° |
| CAH | CAM | CAI | H6 | 124.6° | 65.0° |
| CAH | CAM | OAG | H8 | 180.0° | 60.0° |
| CAL | CAN | CAI | CAM | 68.9° | 175.0° |
| CAL | CAN | CAI | CAK | 120.0° | 120.0° |
| CAL | CAN | CAI | H3 | 123.9° | 120.0° |
| CAL | CAN | CAK | H3 | 117.5° | 120.0° |
| CAL | CAN | CAK | OAF | 85.7° | 0.0° |
| CAL | CAN | CAK | OAD | 93.7° | 180.0° |
| CAN | CAL | NAA | H2 | 0.0° | 0.0° |
| CAL | CAN | CAI | H5 | 53.0° | 65.0° |
| CAL | CAN | CAI | H6 | 169.2° | 54.9° |
| CAI | CAM | OAG | H7 | 115.1° | 120.0° |
| CAM | CAI | CAN | H5 | 121.9° | 120.0° |
| CAM | CAI | CAN | H6 | 121.9° | 120.1° |
| CAM | CAI | CAN | CAK | 171.1° | 65.0° |
| CAM | CAI | CAN | H3 | 55.0° | 55.0° |
| CAM | CAI | H5 | H6 | 113.8° | 120.0° |
| CAI | CAM | OAG | H8 | 51.8° | 60.0° |
| CAI | CAM | CAH | H9 | 26.1° | 60.0° |
| OAG | CAM | CAI | CAN | 123.7° | 65.1° |
| OAG | CAM | CAI | H5 | 114.4° | 175.0° |
| OAG | CAM | CAI | H6 | 1.8° | 55.0° |
| OAG | CAM | CAH | H9 | 98.8° | 180.0° |
| CAI | CAN | CAK | H3 | 115.9° | 119.9° |
| CAI | CAN | CAK | OAF | 40.8° | 120.0° |
| CAI | CAN | CAK | OAD | 139.7° | 60.0° |
| CAN | CAI | H5 | H6 | 113.8° | 120.0° |
| CAN | CAI | CAM | H7 | 120.6° | 55.0° |
| CAN | CAK | OAF | OAD | 179.4° | 180.0° |
| CAN | CAK | OAD | H4 | 179.4° | 180.0° |
| CAK | CAN | CAI | H5 | 67.0° | 55.0° |
| CAK | CAN | CAI | H6 | 49.3° | 175.0° |
| OAF | CAK | CAN | H3 | 156.8° | 120.0° |
| OAF | CAK | OAD | H4 | 0.0° | 0.0° |
| OAD | CAK | CAN | H3 | 23.8° | 60.0° |
| H3 | CAN | CAI | H5 | 176.9° | 175.0° |
| H3 | CAN | CAI | H6 | 66.9° | 65.0° |
| H5 | CAI | CAM | H7 | 1.3° | 65.0° |
| H6 | CAI | CAM | H7 | 117.5° | 175.0° |
| H7 | CAM | OAG | H8 | 63.3° | 180.0° |
| H7 | CAM | CAH | H9 | 144.0° | 59.9° |
