X3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAK | sing | 1.53Å | 1.47Å | |
| OAF | CAL | sing | 1.43Å | 1.41Å | |
| CAK | OAJ | sing | 1.44Å | 1.47Å | |
| CAK | OAG | sing | 1.43Å | 1.48Å | |
| OAJ | CAL | sing | 1.43Å | 1.43Å | |
| CAL | CAH | sing | 1.53Å | 1.47Å | |
| CAL | O | sing | 1.43Å | 1.41Å | |
| OAG | CAI | sing | 1.43Å | 1.41Å | |
| CAI | CAH | sing | 1.53Å | 1.46Å | |
| CAI | CAA | sing | 1.53Å | 1.57Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| OAF | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAK | OAJ | 110.2° | 109.5° |
| CAE | CAK | OAG | 110.7° | 109.3° |
| CAK | CAE | H5 | 109.5° | 109.5° |
| CAK | CAE | H6 | 109.5° | 109.5° |
| CAK | CAE | H7 | 109.5° | 109.5° |
| CAE | CAK | H11 | 107.2° | 109.5° |
| OAF | CAL | OAJ | 109.7° | 109.7° |
| OAF | CAL | CAH | 110.7° | 109.5° |
| OAF | CAL | O | 107.5° | 109.5° |
| CAL | OAF | H12 | 109.5° | 114.0° |
| OAJ | CAK | OAG | 113.8° | 109.5° |
| CAK | OAJ | CAL | 120.3° | 113.7° |
| OAJ | CAK | H11 | 107.3° | 109.5° |
| CAK | OAG | CAI | 113.8° | 113.8° |
| OAG | CAK | H11 | 107.2° | 109.6° |
| OAJ | CAL | CAH | 116.3° | 108.9° |
| OAJ | CAL | O | 106.5° | 109.6° |
| CAH | CAL | O | 105.7° | 109.6° |
| CAL | CAH | CAI | 115.8° | 109.0° |
| CAL | CAH | H8 | 107.9° | 109.6° |
| CAL | CAH | H9 | 107.8° | 109.6° |
| CAL | O | H1 | 109.5° | 114.0° |
| OAG | CAI | CAH | 113.4° | 109.0° |
| OAG | CAI | CAA | 109.4° | 109.6° |
| OAG | CAI | H10 | 110.1° | 109.6° |
| CAH | CAI | CAA | 106.1° | 109.6° |
| CAI | CAH | H8 | 107.8° | 109.6° |
| CAI | CAH | H9 | 107.9° | 109.6° |
| CAH | CAI | H10 | 109.5° | 109.6° |
| CAI | CAA | H2 | 109.5° | 109.5° |
| CAI | CAA | H3 | 109.5° | 109.4° |
| CAI | CAA | H4 | 109.5° | 109.5° |
| CAA | CAI | H10 | 108.1° | 109.6° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H4 | 109.4° | 109.5° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H5 | CAE | H6 | 109.5° | 109.5° |
| H5 | CAE | H7 | 109.5° | 109.5° |
| H6 | CAE | H7 | 109.5° | 109.4° |
| H8 | CAH | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAK | OAJ | OAG | 125.1° | 119.8° |
| CAE | CAK | OAJ | H11 | 116.4° | 120.0° |
| CAE | CAK | OAG | H11 | 116.6° | 120.0° |
| CAE | CAK | OAJ | CAL | 96.1° | 61.2° |
| CAE | CAK | OAG | CAI | 79.8° | 61.2° |
| CAK | CAE | H5 | H6 | 120.0° | 120.0° |
| CAK | CAE | H5 | H7 | 120.0° | 120.0° |
| CAK | CAE | H6 | H7 | 120.0° | 120.0° |
| OAF | CAL | OAJ | CAK | 104.7° | 62.1° |
| OAF | CAL | OAJ | CAH | 126.5° | 119.9° |
| OAF | CAL | OAJ | O | 116.0° | 120.2° |
| OAF | CAL | CAH | O | 116.1° | 120.2° |
| OAF | CAL | CAH | CAI | 96.4° | 65.4° |
| OAF | CAL | O | H1 | 180.0° | 59.8° |
| OAF | CAL | CAH | H8 | 24.5° | 174.7° |
| OAF | CAL | CAH | H9 | 142.7° | 54.5° |
| OAJ | CAK | OAG | H11 | 118.5° | 120.1° |
| CAK | OAJ | CAL | CAH | 21.8° | 57.8° |
| CAK | OAJ | CAL | O | 139.3° | 177.7° |
| OAJ | CAK | OAG | CAI | 45.0° | 58.7° |
| OAJ | CAK | CAE | H5 | 180.0° | 69.7° |
| OAJ | CAK | CAE | H6 | 60.0° | 170.2° |
| OAJ | CAK | CAE | H7 | 60.0° | 50.3° |
| OAG | CAK | OAJ | CAL | 29.0° | 58.7° |
| CAK | OAG | CAI | CAH | 54.3° | 58.0° |
| CAK | OAG | CAI | CAA | 172.5° | 177.8° |
| OAG | CAK | CAE | H5 | 53.1° | 50.2° |
| OAG | CAK | CAE | H6 | 173.1° | 69.8° |
| OAG | CAK | CAE | H7 | 66.9° | 170.2° |
| CAK | OAG | CAI | H10 | 68.8° | 61.9° |
| OAJ | CAL | CAH | O | 117.8° | 119.8° |
| OAJ | CAL | CAH | CAI | 29.7° | 54.6° |
| OAJ | CAL | O | H1 | 62.5° | 60.5° |
| OAJ | CAL | CAH | H8 | 150.6° | 65.3° |
| OAJ | CAL | CAH | H9 | 91.3° | 174.5° |
| CAL | OAJ | CAK | H11 | 147.5° | 178.8° |
| OAJ | CAL | OAF | H12 | 180.0° | 60.4° |
| CAL | CAH | CAI | OAG | 46.6° | 54.6° |
| CAL | CAH | CAI | H8 | 120.9° | 119.9° |
| CAL | CAH | CAI | H9 | 120.9° | 119.9° |
| CAL | CAH | CAI | CAA | 166.7° | 174.4° |
| CAH | CAL | O | H1 | 61.8° | 180.0° |
| CAL | CAH | H8 | H9 | 117.1° | 120.2° |
| CAL | CAH | CAI | H10 | 76.9° | 65.3° |
| CAH | CAL | OAF | H12 | 50.4° | 180.0° |
| O | CAL | CAH | CAI | 147.5° | 174.5° |
| O | CAL | CAH | H8 | 91.6° | 54.5° |
| O | CAL | CAH | H9 | 26.6° | 65.6° |
| O | CAL | OAF | H12 | 64.6° | 59.8° |
| OAG | CAI | CAH | CAA | 120.1° | 119.8° |
| OAG | CAI | CAH | H10 | 123.5° | 119.9° |
| OAG | CAI | CAA | H10 | 119.9° | 120.3° |
| OAG | CAI | CAA | H2 | 180.0° | 59.5° |
| OAG | CAI | CAA | H3 | 60.0° | 60.5° |
| OAG | CAI | CAA | H4 | 60.0° | 179.5° |
| OAG | CAI | CAH | H8 | 167.5° | 65.3° |
| OAG | CAI | CAH | H9 | 74.3° | 174.5° |
| CAI | OAG | CAK | H11 | 163.5° | 178.8° |
| CAH | CAI | CAA | H10 | 117.4° | 120.3° |
| CAH | CAI | CAA | H2 | 57.3° | 60.0° |
| CAH | CAI | CAA | H3 | 62.7° | 180.0° |
| CAH | CAI | CAA | H4 | 177.3° | 60.0° |
| CAI | CAH | H8 | H9 | 117.1° | 120.3° |
| CAI | CAA | H2 | H3 | 120.0° | 120.0° |
| CAI | CAA | H2 | H4 | 120.0° | 120.0° |
| CAI | CAA | H3 | H4 | 120.0° | 120.0° |
| CAA | CAI | CAH | H8 | 72.4° | 54.5° |
| CAA | CAI | CAH | H9 | 45.8° | 65.7° |
| H2 | CAA | H3 | H4 | 120.0° | 120.0° |
| H2 | CAA | CAI | H10 | 60.1° | 179.7° |
| H3 | CAA | CAI | H10 | 180.0° | 59.7° |
| H4 | CAA | CAI | H10 | 59.9° | 60.2° |
| H5 | CAE | H6 | H7 | 120.0° | 120.0° |
| H5 | CAE | CAK | H11 | 63.6° | 170.2° |
| H6 | CAE | CAK | H11 | 56.5° | 50.2° |
| H7 | CAE | CAK | H11 | 176.5° | 69.7° |
| H8 | CAH | CAI | H10 | 44.0° | 174.8° |
| H9 | CAH | CAI | H10 | 162.2° | 54.6° |
