XUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAL | BAI | sing | 1.42Å | 1.46Å | |
| BAI | OAK | sing | 1.42Å | 1.47Å | |
| BAI | CAH | sing | 1.57Å | 1.63Å | |
| CAH | CAG | sing | 1.53Å | 1.55Å | |
| CAG | CAD | sing | 1.53Å | 1.57Å | |
| OAC | CAB | doub | 1.21Å | 1.25Å | |
| CAD | CAB | sing | 1.51Å | 1.52Å | |
| CAD | NAF | sing | 1.47Å | 1.47Å | |
| CAB | OAA | sing | 1.34Å | 1.25Å | |
| OAK | H1 | sing | 0.97Å | 0.95Å | |
| OAL | H2 | sing | 0.97Å | 0.95Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| NAF | H8 | sing | 1.01Å | 1.00Å | |
| NAF | H9 | sing | 1.01Å | 1.00Å | |
| OAA | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAL | BAI | OAK | 105.6° | 120.0° |
| OAL | BAI | CAH | 108.1° | 120.0° |
| BAI | OAL | H2 | 109.5° | 114.0° |
| OAK | BAI | CAH | 112.6° | 120.0° |
| BAI | OAK | H1 | 109.5° | 114.0° |
| BAI | CAH | CAG | 114.3° | 109.5° |
| BAI | CAH | H3 | 108.3° | 109.4° |
| BAI | CAH | H4 | 108.2° | 109.5° |
| CAH | CAG | CAD | 113.8° | 109.5° |
| CAG | CAH | H3 | 108.3° | 109.5° |
| CAG | CAH | H4 | 108.3° | 109.5° |
| CAH | CAG | H5 | 108.4° | 109.5° |
| CAH | CAG | H6 | 108.4° | 109.5° |
| CAG | CAD | CAB | 110.4° | 109.5° |
| CAG | CAD | NAF | 112.7° | 109.5° |
| CAD | CAG | H5 | 108.4° | 109.4° |
| CAD | CAG | H6 | 108.4° | 109.5° |
| CAG | CAD | H7 | 107.6° | 109.5° |
| OAC | CAB | CAD | 120.2° | 120.0° |
| OAC | CAB | OAA | 124.6° | 120.0° |
| CAB | CAD | NAF | 108.9° | 109.5° |
| CAD | CAB | OAA | 115.0° | 120.0° |
| CAB | CAD | H7 | 108.3° | 109.4° |
| NAF | CAD | H7 | 108.9° | 109.5° |
| CAD | NAF | H8 | 109.5° | 110.9° |
| CAD | NAF | H9 | 109.5° | 111.0° |
| CAB | OAA | H11 | 109.5° | 117.0° |
| H3 | CAH | H4 | 109.5° | 109.4° |
| H5 | CAG | H6 | 109.4° | 109.4° |
| H8 | NAF | H9 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAL | BAI | OAK | CAH | 117.8° | 179.7° |
| OAL | BAI | CAH | CAG | 165.4° | 30.3° |
| OAL | BAI | OAK | H1 | 180.0° | 0.3° |
| OAL | BAI | CAH | H3 | 44.7° | 89.8° |
| OAL | BAI | CAH | H4 | 73.9° | 150.3° |
| OAK | BAI | CAH | CAG | 78.4° | 150.0° |
| OAK | BAI | OAL | H2 | 180.0° | 180.0° |
| OAK | BAI | CAH | H3 | 160.9° | 90.0° |
| OAK | BAI | CAH | H4 | 42.4° | 30.0° |
| BAI | CAH | CAG | H3 | 120.7° | 120.0° |
| BAI | CAH | CAG | H4 | 120.7° | 120.0° |
| BAI | CAH | CAG | CAD | 174.1° | 180.0° |
| CAH | BAI | OAK | H1 | 62.2° | 180.0° |
| CAH | BAI | OAL | H2 | 59.3° | 0.3° |
| BAI | CAH | H3 | H4 | 117.8° | 120.0° |
| BAI | CAH | CAG | H5 | 65.3° | 60.0° |
| BAI | CAH | CAG | H6 | 53.4° | 60.0° |
| CAH | CAG | CAD | H5 | 120.7° | 120.0° |
| CAH | CAG | CAD | H6 | 120.7° | 120.0° |
| CAH | CAG | CAD | CAB | 175.8° | 175.0° |
| CAH | CAG | CAD | NAF | 62.3° | 65.0° |
| CAG | CAH | H3 | H4 | 117.8° | 120.0° |
| CAH | CAG | H5 | H6 | 118.0° | 120.0° |
| CAH | CAG | CAD | H7 | 57.8° | 55.0° |
| CAG | CAD | CAB | OAC | 87.7° | 100.1° |
| CAG | CAD | CAB | NAF | 124.2° | 120.0° |
| CAG | CAD | CAB | H7 | 117.6° | 120.0° |
| CAG | CAD | NAF | H7 | 119.4° | 120.0° |
| CAG | CAD | CAB | OAA | 86.6° | 80.0° |
| CAD | CAG | CAH | H3 | 53.4° | 60.0° |
| CAD | CAG | CAH | H4 | 65.2° | 60.0° |
| CAD | CAG | H5 | H6 | 118.0° | 120.0° |
| CAG | CAD | NAF | H8 | 180.0° | 64.0° |
| CAG | CAD | NAF | H9 | 60.0° | 60.0° |
| OAC | CAB | CAD | OAA | 174.3° | 179.9° |
| OAC | CAB | CAD | NAF | 148.2° | 20.0° |
| OAC | CAB | CAD | H7 | 29.9° | 140.0° |
| OAC | CAB | OAA | H11 | 0.0° | 0.1° |
| CAB | CAD | NAF | H7 | 117.8° | 120.0° |
| CAB | CAD | CAG | H5 | 63.6° | 65.0° |
| CAB | CAD | CAG | H6 | 55.1° | 54.9° |
| CAB | CAD | NAF | H8 | 57.2° | 176.0° |
| CAB | CAD | NAF | H9 | 177.2° | 60.0° |
| CAD | CAB | OAA | H11 | 174.0° | 180.0° |
| NAF | CAD | CAB | OAA | 37.6° | 160.0° |
| NAF | CAD | CAG | H5 | 58.4° | 55.0° |
| NAF | CAD | CAG | H6 | 177.0° | 175.0° |
| CAD | NAF | H8 | H9 | 120.0° | 123.9° |
| OAA | CAB | CAD | H7 | 155.8° | 40.0° |
| H3 | CAH | CAG | H5 | 174.0° | 180.0° |
| H3 | CAH | CAG | H6 | 67.3° | 60.0° |
| H4 | CAH | CAG | H5 | 55.4° | 60.0° |
| H4 | CAH | CAG | H6 | 174.1° | 180.0° |
| H5 | CAG | CAD | H7 | 178.5° | 175.1° |
| H6 | CAG | CAD | H7 | 62.9° | 65.0° |
| H7 | CAD | NAF | H8 | 60.6° | 56.1° |
| H7 | CAD | NAF | H9 | 59.4° | 180.0° |






