X2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAI | sing | 1.43Å | 1.40Å | |
| CAB | CAI | sing | 1.53Å | 1.49Å | |
| CAI | CAH | sing | 1.51Å | 1.49Å | |
| CAI | CAG | sing | 1.51Å | 1.49Å | |
| OAD | CAH | doub | 1.21Å | 1.25Å | |
| CAH | OAE | sing | 1.34Å | 1.27Å | |
| CAG | CAA | sing | 1.51Å | 1.49Å | |
| CAG | OAC | doub | 1.21Å | 1.22Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| OAF | H5 | sing | 0.97Å | 0.95Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | CAI | CAB | 110.2° | 109.4° |
| OAF | CAI | CAH | 110.8° | 109.5° |
| OAF | CAI | CAG | 107.5° | 109.5° |
| CAI | OAF | H5 | 109.5° | 114.0° |
| CAB | CAI | CAH | 107.7° | 109.5° |
| CAB | CAI | CAG | 113.5° | 109.5° |
| CAI | CAB | H2 | 109.5° | 109.4° |
| CAI | CAB | H3 | 109.4° | 109.5° |
| CAI | CAB | H4 | 109.5° | 109.4° |
| CAH | CAI | CAG | 107.2° | 109.5° |
| CAI | CAH | OAD | 118.2° | 120.0° |
| CAI | CAH | OAE | 119.5° | 120.0° |
| CAI | CAG | CAA | 119.4° | 120.0° |
| CAI | CAG | OAC | 120.8° | 120.0° |
| OAD | CAH | OAE | 122.3° | 120.0° |
| CAH | OAE | H1 | 109.5° | 117.0° |
| CAA | CAG | OAC | 119.8° | 120.0° |
| CAG | CAA | H6 | 109.5° | 109.5° |
| CAG | CAA | H7 | 109.5° | 109.5° |
| CAG | CAA | H8 | 109.4° | 109.4° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H2 | CAB | H4 | 109.5° | 109.5° |
| H3 | CAB | H4 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | CAI | CAB | CAH | 121.0° | 120.0° |
| OAF | CAI | CAB | CAG | 120.6° | 120.0° |
| OAF | CAI | CAH | CAG | 117.0° | 120.0° |
| OAF | CAI | CAH | OAD | 20.1° | 145.0° |
| OAF | CAI | CAH | OAE | 161.4° | 34.7° |
| OAF | CAI | CAG | CAA | 49.5° | 29.9° |
| OAF | CAI | CAG | OAC | 133.6° | 150.0° |
| OAF | CAI | CAB | H2 | 180.0° | 60.0° |
| OAF | CAI | CAB | H3 | 60.0° | 60.0° |
| OAF | CAI | CAB | H4 | 60.0° | 180.0° |
| CAB | CAI | CAH | CAG | 122.4° | 120.0° |
| CAB | CAI | CAH | OAD | 100.5° | 95.0° |
| CAB | CAI | CAH | OAE | 77.9° | 85.3° |
| CAB | CAI | CAG | CAA | 171.7° | 90.0° |
| CAB | CAI | CAG | OAC | 11.4° | 90.1° |
| CAI | CAB | H2 | H3 | 120.0° | 120.0° |
| CAI | CAB | H2 | H4 | 120.0° | 120.0° |
| CAI | CAB | H3 | H4 | 120.0° | 120.0° |
| CAB | CAI | OAF | H5 | 109.8° | 180.0° |
| CAI | CAH | OAD | OAE | 178.4° | 179.7° |
| CAH | CAI | CAG | CAA | 69.6° | 150.0° |
| CAH | CAI | CAG | OAC | 107.3° | 29.9° |
| CAI | CAH | OAE | H1 | 178.4° | 179.7° |
| CAH | CAI | CAB | H2 | 59.0° | 60.0° |
| CAH | CAI | CAB | H3 | 61.0° | 180.0° |
| CAH | CAI | CAB | H4 | 179.0° | 60.0° |
| CAH | CAI | OAF | H5 | 9.3° | 60.0° |
| CAG | CAI | CAH | OAD | 137.1° | 25.0° |
| CAG | CAI | CAH | OAE | 44.5° | 154.7° |
| CAI | CAG | CAA | OAC | 176.9° | 179.9° |
| CAG | CAI | CAB | H2 | 59.4° | 180.0° |
| CAG | CAI | CAB | H3 | 179.4° | 60.0° |
| CAG | CAI | CAB | H4 | 60.6° | 60.0° |
| CAG | CAI | OAF | H5 | 126.1° | 60.1° |
| CAI | CAG | CAA | H6 | 176.9° | 59.9° |
| CAI | CAG | CAA | H7 | 63.1° | 180.0° |
| CAI | CAG | CAA | H8 | 56.9° | 60.0° |
| OAD | CAH | OAE | H1 | 0.0° | 0.0° |
| CAG | CAA | H6 | H7 | 120.0° | 120.1° |
| CAG | CAA | H6 | H8 | 120.0° | 119.9° |
| CAG | CAA | H7 | H8 | 120.0° | 120.0° |
| OAC | CAG | CAA | H6 | 0.0° | 120.0° |
| OAC | CAG | CAA | H7 | 120.0° | 0.1° |
| OAC | CAG | CAA | H8 | 120.0° | 120.1° |
| H2 | CAB | H3 | H4 | 120.0° | 120.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
