XYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBA | CBI | doub | 1.21Å | 1.24Å | |
| OBB | CBJ | doub | 1.21Å | 1.26Å | |
| OBC | CBK | doub | 1.21Å | 1.23Å | |
| OBD | CBI | sing | 1.34Å | 1.25Å | |
| OBE | CBJ | sing | 1.35Å | 1.26Å | |
| CBF | SBH | sing | 1.81Å | 1.83Å | |
| CBF | CBI | sing | 1.51Å | 1.51Å | |
| CBG | SBH | sing | 1.81Å | 1.81Å | |
| CBG | CBK | sing | 1.51Å | 1.50Å | |
| CBJ | CBK | sing | 1.49Å | 1.54Å | |
| OBD | HOBD | sing | 0.97Å | 0.95Å | |
| OBE | HOBE | sing | 0.97Å | 0.95Å | |
| CBF | HBF | sing | 1.09Å | 1.10Å | |
| CBF | HBFA | sing | 1.09Å | 1.10Å | |
| CBG | HBG | sing | 1.09Å | 1.10Å | |
| CBG | HBGA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBA | CBI | OBD | 126.3° | 120.0° |
| OBA | CBI | CBF | 116.6° | 120.0° |
| OBB | CBJ | OBE | 125.1° | 120.0° |
| OBB | CBJ | CBK | 116.8° | 120.0° |
| OBC | CBK | CBG | 117.6° | 120.0° |
| OBC | CBK | CBJ | 123.6° | 120.0° |
| OBD | CBI | CBF | 117.0° | 120.0° |
| CBI | OBD | HOBD | 109.5° | 117.0° |
| OBE | CBJ | CBK | 118.0° | 120.0° |
| CBJ | OBE | HOBE | 109.5° | 117.0° |
| SBH | CBF | CBI | 108.4° | 109.5° |
| CBF | SBH | CBG | 96.7° | 103.0° |
| SBH | CBF | HBF | 109.8° | 109.5° |
| SBH | CBF | HBFA | 109.8° | 109.5° |
| CBI | CBF | HBF | 109.8° | 109.4° |
| CBI | CBF | HBFA | 109.8° | 109.4° |
| SBH | CBG | CBK | 100.9° | 109.5° |
| SBH | CBG | HBG | 112.4° | 109.4° |
| SBH | CBG | HBGA | 112.5° | 109.4° |
| CBG | CBK | CBJ | 118.6° | 120.0° |
| CBK | CBG | HBG | 112.5° | 109.5° |
| CBK | CBG | HBGA | 112.4° | 109.5° |
| HBF | CBF | HBFA | 109.1° | 109.5° |
| HBG | CBG | HBGA | 106.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBA | CBI | OBD | CBF | 178.7° | 180.0° |
| OBA | CBI | CBF | SBH | 146.7° | 0.0° |
| OBA | CBI | OBD | HOBD | 0.0° | 0.0° |
| OBA | CBI | CBF | HBF | 93.3° | 120.0° |
| OBA | CBI | CBF | HBFA | 26.7° | 120.0° |
| OBB | CBJ | CBK | OBC | 175.2° | 180.0° |
| OBB | CBJ | OBE | CBK | 179.1° | 180.0° |
| OBB | CBJ | CBK | CBG | 0.8° | 0.0° |
| OBB | CBJ | OBE | HOBE | 0.0° | 0.0° |
| OBC | CBK | CBJ | OBE | 3.9° | 0.0° |
| OBC | CBK | CBG | SBH | 50.8° | 0.0° |
| OBC | CBK | CBG | CBJ | 174.7° | 180.0° |
| OBC | CBK | CBG | HBG | 69.1° | 120.0° |
| OBC | CBK | CBG | HBGA | 170.9° | 120.0° |
| OBD | CBI | CBF | SBH | 32.1° | 180.0° |
| OBD | CBI | CBF | HBF | 87.9° | 60.0° |
| OBD | CBI | CBF | HBFA | 152.1° | 60.0° |
| OBE | CBJ | CBK | CBG | 178.3° | 180.0° |
| SBH | CBF | CBI | HBF | 120.0° | 120.0° |
| SBH | CBF | CBI | HBFA | 120.0° | 120.0° |
| CBF | SBH | CBG | CBK | 58.6° | 180.0° |
| SBH | CBF | HBF | HBFA | 120.5° | 120.0° |
| CBF | SBH | CBG | HBG | 178.6° | 60.0° |
| CBF | SBH | CBG | HBGA | 61.4° | 60.0° |
| CBI | CBF | SBH | CBG | 151.6° | 180.0° |
| CBF | CBI | OBD | HOBD | 178.7° | 180.0° |
| CBI | CBF | HBF | HBFA | 120.4° | 119.9° |
| SBH | CBG | CBK | HBG | 120.0° | 120.0° |
| SBH | CBG | CBK | HBGA | 120.0° | 120.0° |
| SBH | CBG | CBK | CBJ | 123.9° | 180.0° |
| CBG | SBH | CBF | HBF | 31.6° | 60.0° |
| CBG | SBH | CBF | HBFA | 88.4° | 60.0° |
| SBH | CBG | HBG | HBGA | 123.5° | 119.9° |
| CBK | CBG | HBG | HBGA | 123.5° | 120.1° |
| CBK | CBJ | OBE | HOBE | 179.1° | 180.0° |
| CBJ | CBK | CBG | HBG | 116.1° | 60.0° |
| CBJ | CBK | CBG | HBGA | 3.9° | 60.0° |
