S9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAP | CAA | sing | 1.43Å | 1.42Å | |
| OAI | PAG | doub | 1.48Å | 1.53Å | |
| OAL | PAK | doub | 1.48Å | 1.50Å | |
| CAA | CAB | sing | 1.51Å | 1.55Å | |
| OAF | PAG | sing | 1.61Å | 1.59Å | |
| OAF | CAE | sing | 1.43Å | 1.49Å | |
| CAC | CAB | doub | 1.31Å | 1.48Å | |
| CAC | CAE | sing | 1.51Å | 1.48Å | |
| CAB | CAD | sing | 1.51Å | 1.53Å | |
| PAG | OAJ | sing | 1.61Å | 1.61Å | |
| PAG | OAH | sing | 1.61Å | 1.50Å | |
| CAO | CAD | sing | 1.53Å | 1.52Å | |
| PAK | OAN | sing | 1.61Å | 1.50Å | |
| PAK | OAJ | sing | 1.61Å | 1.62Å | |
| PAK | OAM | sing | 1.61Å | 1.55Å | |
| OAM | H1 | sing | 0.97Å | 0.95Å | |
| OAN | H2 | sing | 0.97Å | 0.95Å | |
| OAH | H3 | sing | 0.97Å | 0.95Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| OAP | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAP | CAA | CAB | 109.7° | 109.5° |
| OAP | CAA | H12 | 109.4° | 109.4° |
| OAP | CAA | H13 | 109.4° | 109.5° |
| CAA | OAP | H14 | 109.5° | 114.0° |
| OAI | PAG | OAF | 106.7° | 109.4° |
| OAI | PAG | OAJ | 113.3° | 109.5° |
| OAI | PAG | OAH | 115.5° | 109.5° |
| OAL | PAK | OAN | 114.5° | 109.4° |
| OAL | PAK | OAJ | 110.1° | 109.5° |
| OAL | PAK | OAM | 112.5° | 109.5° |
| CAA | CAB | CAC | 120.7° | 120.0° |
| CAA | CAB | CAD | 116.4° | 120.0° |
| CAB | CAA | H12 | 109.4° | 109.5° |
| CAB | CAA | H13 | 109.4° | 109.5° |
| PAG | OAF | CAE | 118.6° | 123.0° |
| OAF | PAG | OAJ | 105.8° | 109.5° |
| OAF | PAG | OAH | 111.1° | 109.5° |
| OAF | CAE | CAC | 105.1° | 109.5° |
| OAF | CAE | H4 | 110.5° | 109.5° |
| OAF | CAE | H5 | 110.6° | 109.5° |
| CAB | CAC | CAE | 118.4° | 120.0° |
| CAC | CAB | CAD | 121.7° | 120.0° |
| CAB | CAC | H6 | 120.8° | 120.0° |
| CAC | CAE | H4 | 110.5° | 109.5° |
| CAC | CAE | H5 | 110.5° | 109.4° |
| CAE | CAC | H6 | 120.8° | 120.0° |
| CAB | CAD | CAO | 102.4° | 109.5° |
| CAB | CAD | H7 | 111.2° | 109.4° |
| CAB | CAD | H8 | 111.2° | 109.5° |
| OAJ | PAG | OAH | 104.2° | 109.5° |
| PAG | OAJ | PAK | 133.6° | 134.0° |
| PAG | OAH | H3 | 109.5° | 113.9° |
| CAO | CAD | H7 | 111.2° | 109.4° |
| CAO | CAD | H8 | 111.2° | 109.5° |
| CAD | CAO | H9 | 109.5° | 109.5° |
| CAD | CAO | H10 | 109.5° | 109.5° |
| CAD | CAO | H11 | 109.5° | 109.5° |
| OAN | PAK | OAJ | 104.0° | 109.5° |
| OAN | PAK | OAM | 110.4° | 109.5° |
| PAK | OAN | H2 | 109.5° | 114.0° |
| OAJ | PAK | OAM | 104.5° | 109.5° |
| PAK | OAM | H1 | 109.5° | 114.0° |
| H4 | CAE | H5 | 109.5° | 109.5° |
| H7 | CAD | H8 | 109.5° | 109.5° |
| H9 | CAO | H10 | 109.4° | 109.5° |
| H9 | CAO | H11 | 109.4° | 109.4° |
| H10 | CAO | H11 | 109.5° | 109.5° |
| H12 | CAA | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAP | CAA | CAB | H12 | 120.0° | 120.0° |
| OAP | CAA | CAB | H13 | 120.0° | 120.0° |
| OAP | CAA | CAB | CAC | 4.1° | 0.1° |
| OAP | CAA | CAB | CAD | 171.7° | 180.0° |
| OAP | CAA | H12 | H13 | 119.9° | 120.0° |
| OAI | PAG | OAF | OAJ | 120.9° | 120.0° |
| OAI | PAG | OAF | OAH | 126.6° | 120.0° |
| OAI | PAG | OAF | CAE | 178.5° | 55.1° |
| OAI | PAG | OAJ | OAH | 126.3° | 120.0° |
| OAI | PAG | OAJ | PAK | 54.9° | 40.0° |
| OAI | PAG | OAH | H3 | 0.0° | 180.0° |
| OAL | PAK | OAJ | PAG | 2.7° | 45.0° |
| OAL | PAK | OAN | OAJ | 120.3° | 120.0° |
| OAL | PAK | OAN | OAM | 128.2° | 120.0° |
| OAL | PAK | OAJ | OAM | 121.0° | 120.0° |
| OAL | PAK | OAM | H1 | 0.0° | 179.9° |
| OAL | PAK | OAN | H2 | 0.0° | 60.0° |
| CAA | CAB | CAC | CAD | 167.0° | 179.9° |
| CAA | CAB | CAC | CAE | 179.8° | 174.4° |
| CAA | CAB | CAD | CAO | 83.1° | 85.9° |
| CAA | CAB | CAC | H6 | 0.2° | 5.7° |
| CAA | CAB | CAD | H7 | 158.1° | 34.0° |
| CAA | CAB | CAD | H8 | 35.8° | 154.1° |
| CAB | CAA | H12 | H13 | 119.9° | 120.0° |
| CAB | CAA | OAP | H14 | 180.0° | 180.0° |
| PAG | OAF | CAE | CAC | 179.8° | 179.9° |
| OAF | PAG | OAJ | OAH | 117.2° | 120.1° |
| OAF | PAG | OAJ | PAK | 61.7° | 160.0° |
| OAF | PAG | OAH | H3 | 121.7° | 60.1° |
| PAG | OAF | CAE | H4 | 60.5° | 60.1° |
| PAG | OAF | CAE | H5 | 60.8° | 60.0° |
| OAF | CAE | CAC | CAB | 111.1° | 135.1° |
| OAF | CAE | CAC | H4 | 119.3° | 120.0° |
| OAF | CAE | CAC | H5 | 119.3° | 120.0° |
| CAE | OAF | PAG | OAJ | 57.6° | 175.0° |
| CAE | OAF | PAG | OAH | 54.9° | 64.9° |
| OAF | CAE | H4 | H5 | 122.0° | 120.0° |
| OAF | CAE | CAC | H6 | 68.9° | 44.9° |
| CAB | CAC | CAE | H6 | 180.0° | 180.0° |
| CAC | CAB | CAD | CAO | 109.4° | 94.0° |
| CAB | CAC | CAE | H4 | 8.2° | 104.9° |
| CAB | CAC | CAE | H5 | 129.6° | 15.1° |
| CAC | CAB | CAD | H7 | 9.5° | 146.0° |
| CAC | CAB | CAD | H8 | 131.7° | 26.0° |
| CAC | CAB | CAA | H12 | 116.0° | 120.0° |
| CAC | CAB | CAA | H13 | 124.1° | 120.0° |
| CAE | CAC | CAB | CAD | 12.8° | 5.5° |
| CAC | CAE | H4 | H5 | 122.0° | 120.0° |
| CAB | CAD | CAO | H7 | 118.8° | 119.9° |
| CAB | CAD | CAO | H8 | 118.9° | 120.0° |
| CAD | CAB | CAC | H6 | 167.2° | 174.4° |
| CAB | CAD | H7 | H8 | 123.3° | 120.0° |
| CAB | CAD | CAO | H9 | 180.0° | 60.0° |
| CAB | CAD | CAO | H10 | 60.0° | 60.0° |
| CAB | CAD | CAO | H11 | 60.0° | 180.0° |
| CAD | CAB | CAA | H12 | 51.7° | 60.0° |
| CAD | CAB | CAA | H13 | 68.2° | 60.0° |
| PAG | OAJ | PAK | OAN | 120.5° | 165.0° |
| PAG | OAJ | PAK | OAM | 123.7° | 75.0° |
| OAJ | PAG | OAH | H3 | 124.9° | 60.0° |
| OAH | PAG | OAJ | PAK | 178.8° | 80.0° |
| CAO | CAD | H7 | H8 | 123.3° | 120.0° |
| CAD | CAO | H9 | H10 | 120.0° | 120.0° |
| CAD | CAO | H9 | H11 | 120.0° | 120.0° |
| CAD | CAO | H10 | H11 | 120.0° | 120.1° |
| OAN | PAK | OAJ | OAM | 115.8° | 120.0° |
| OAN | PAK | OAM | H1 | 129.3° | 60.0° |
| OAJ | PAK | OAM | H1 | 119.4° | 60.1° |
| OAJ | PAK | OAN | H2 | 120.3° | 180.0° |
| OAM | PAK | OAN | H2 | 128.2° | 59.9° |
| H4 | CAE | CAC | H6 | 171.8° | 75.1° |
| H5 | CAE | CAC | H6 | 50.4° | 164.9° |
| H7 | CAD | CAO | H9 | 61.2° | 180.0° |
| H7 | CAD | CAO | H10 | 178.8° | 60.0° |
| H7 | CAD | CAO | H11 | 58.8° | 60.1° |
| H8 | CAD | CAO | H9 | 61.2° | 60.0° |
| H8 | CAD | CAO | H10 | 58.8° | 180.0° |
| H8 | CAD | CAO | H11 | 178.9° | 60.0° |
| H9 | CAO | H10 | H11 | 119.9° | 120.0° |
| H12 | CAA | OAP | H14 | 60.0° | 60.0° |
| H13 | CAA | OAP | H14 | 60.0° | 60.0° |
