1HS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAJ | sing | 1.43Å | 1.42Å | |
| CAJ | CAK | sing | 1.53Å | 1.52Å | |
| CAJ | CAI | sing | 1.53Å | 1.52Å | |
| SAH | CAI | sing | 1.81Å | 1.82Å | |
| SAH | CAG | sing | 1.81Å | 1.82Å | |
| CAF | CAG | sing | 1.53Å | 1.52Å | |
| CAF | SAE | sing | 1.81Å | 1.83Å | |
| OAL | SAE | doub | 1.42Å | 1.44Å | |
| SAE | OAD | doub | 1.42Å | 1.51Å | |
| SAE | OAB | sing | 1.52Å | 1.50Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| OAC | H5 | sing | 0.97Å | 0.95Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| OAB | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAJ | CAK | 109.7° | 109.4° |
| OAC | CAJ | CAI | 110.6° | 109.5° |
| OAC | CAJ | H4 | 109.2° | 109.5° |
| CAJ | OAC | H5 | 109.5° | 114.0° |
| CAK | CAJ | CAI | 111.6° | 109.5° |
| CAJ | CAK | H1 | 109.5° | 109.5° |
| CAJ | CAK | H2 | 109.5° | 109.5° |
| CAJ | CAK | H3 | 109.5° | 109.5° |
| CAK | CAJ | H4 | 107.9° | 109.4° |
| CAJ | CAI | SAH | 110.7° | 109.5° |
| CAI | CAJ | H4 | 107.9° | 109.5° |
| CAJ | CAI | H6 | 109.2° | 109.5° |
| CAJ | CAI | H7 | 109.1° | 109.5° |
| CAI | SAH | CAG | 97.9° | 103.0° |
| SAH | CAI | H6 | 109.2° | 109.5° |
| SAH | CAI | H7 | 109.2° | 109.5° |
| SAH | CAG | CAF | 113.4° | 109.5° |
| SAH | CAG | H8 | 108.5° | 109.5° |
| SAH | CAG | H9 | 108.5° | 109.4° |
| CAG | CAF | SAE | 111.0° | 109.5° |
| CAF | CAG | H8 | 108.5° | 109.5° |
| CAF | CAG | H9 | 108.5° | 109.5° |
| CAG | CAF | H10 | 109.1° | 109.5° |
| CAG | CAF | H11 | 109.1° | 109.5° |
| CAF | SAE | OAL | 108.3° | 110.6° |
| CAF | SAE | OAD | 110.9° | 110.6° |
| CAF | SAE | OAB | 108.0° | 104.5° |
| SAE | CAF | H10 | 109.1° | 109.5° |
| SAE | CAF | H11 | 109.1° | 109.4° |
| OAL | SAE | OAD | 111.0° | 121.0° |
| OAL | SAE | OAB | 109.0° | 104.3° |
| OAD | SAE | OAB | 109.6° | 104.3° |
| SAE | OAB | H12 | 109.5° | 114.0° |
| H1 | CAK | H2 | 109.5° | 109.5° |
| H1 | CAK | H3 | 109.4° | 109.4° |
| H2 | CAK | H3 | 109.5° | 109.5° |
| H6 | CAI | H7 | 109.5° | 109.4° |
| H8 | CAG | H9 | 109.4° | 109.5° |
| H10 | CAF | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAJ | CAK | CAI | 122.9° | 120.1° |
| OAC | CAJ | CAK | H4 | 118.8° | 120.0° |
| OAC | CAJ | CAI | H4 | 119.3° | 120.0° |
| OAC | CAJ | CAI | SAH | 60.0° | 65.0° |
| OAC | CAJ | CAK | H1 | 180.0° | 180.0° |
| OAC | CAJ | CAK | H2 | 60.0° | 59.9° |
| OAC | CAJ | CAK | H3 | 60.0° | 60.1° |
| OAC | CAJ | CAI | H6 | 60.2° | 175.0° |
| OAC | CAJ | CAI | H7 | 179.7° | 55.0° |
| CAK | CAJ | CAI | H4 | 118.3° | 120.0° |
| CAK | CAJ | CAI | SAH | 62.3° | 175.0° |
| CAJ | CAK | H1 | H2 | 120.0° | 120.0° |
| CAJ | CAK | H1 | H3 | 120.0° | 120.0° |
| CAJ | CAK | H2 | H3 | 120.0° | 120.0° |
| CAK | CAJ | OAC | H5 | 180.0° | 60.1° |
| CAK | CAJ | CAI | H6 | 177.5° | 55.0° |
| CAK | CAJ | CAI | H7 | 57.9° | 65.0° |
| CAJ | CAI | SAH | H6 | 120.2° | 120.0° |
| CAJ | CAI | SAH | H7 | 120.2° | 120.0° |
| CAJ | CAI | SAH | CAG | 169.4° | 180.0° |
| CAI | CAJ | CAK | H1 | 57.1° | 60.0° |
| CAI | CAJ | CAK | H2 | 177.1° | 180.0° |
| CAI | CAJ | CAK | H3 | 62.9° | 60.0° |
| CAI | CAJ | OAC | H5 | 56.5° | 59.9° |
| CAJ | CAI | H6 | H7 | 119.4° | 120.0° |
| CAI | SAH | CAG | CAF | 65.2° | 180.0° |
| SAH | CAI | CAJ | H4 | 179.4° | 55.0° |
| SAH | CAI | H6 | H7 | 119.4° | 120.0° |
| CAI | SAH | CAG | H8 | 55.4° | 60.0° |
| CAI | SAH | CAG | H9 | 174.2° | 60.0° |
| SAH | CAG | CAF | H8 | 120.6° | 120.0° |
| SAH | CAG | CAF | H9 | 120.6° | 120.0° |
| SAH | CAG | CAF | SAE | 178.1° | 180.0° |
| CAG | SAH | CAI | H6 | 70.4° | 60.0° |
| CAG | SAH | CAI | H7 | 49.2° | 60.0° |
| SAH | CAG | H8 | H9 | 118.2° | 120.0° |
| SAH | CAG | CAF | H10 | 61.7° | 60.0° |
| SAH | CAG | CAF | H11 | 57.9° | 60.0° |
| CAG | CAF | SAE | H10 | 120.2° | 120.0° |
| CAG | CAF | SAE | H11 | 120.2° | 120.0° |
| CAG | CAF | SAE | OAL | 175.5° | 68.4° |
| CAG | CAF | SAE | OAD | 53.5° | 68.4° |
| CAG | CAF | SAE | OAB | 66.7° | 180.0° |
| CAF | CAG | H8 | H9 | 118.2° | 120.0° |
| CAG | CAF | H10 | H11 | 119.3° | 120.0° |
| CAF | SAE | OAL | OAD | 121.9° | 131.5° |
| CAF | SAE | OAL | OAB | 117.3° | 111.8° |
| CAF | SAE | OAD | OAB | 119.2° | 111.8° |
| SAE | CAF | CAG | H8 | 57.5° | 60.0° |
| SAE | CAF | CAG | H9 | 61.3° | 60.0° |
| SAE | CAF | H10 | H11 | 119.3° | 120.0° |
| CAF | SAE | OAB | H12 | 117.4° | 180.0° |
| OAL | SAE | OAD | OAB | 120.4° | 116.7° |
| OAL | SAE | CAF | H10 | 55.2° | 51.6° |
| OAL | SAE | CAF | H11 | 64.3° | 171.6° |
| OAL | SAE | OAB | H12 | 0.0° | 63.9° |
| OAD | SAE | CAF | H10 | 66.7° | 171.6° |
| OAD | SAE | CAF | H11 | 173.7° | 51.6° |
| OAD | SAE | OAB | H12 | 121.6° | 63.9° |
| OAB | SAE | CAF | H10 | 173.1° | 60.0° |
| OAB | SAE | CAF | H11 | 53.6° | 60.0° |
| H1 | CAK | H2 | H3 | 119.9° | 120.0° |
| H1 | CAK | CAJ | H4 | 61.2° | 60.0° |
| H2 | CAK | CAJ | H4 | 58.8° | 60.0° |
| H3 | CAK | CAJ | H4 | 178.8° | 180.0° |
| H4 | CAJ | OAC | H5 | 62.0° | 180.0° |
| H4 | CAJ | CAI | H6 | 59.2° | 65.0° |
| H4 | CAJ | CAI | H7 | 60.4° | 175.1° |
| H8 | CAG | CAF | H10 | 177.7° | NaN° |
| H8 | CAG | CAF | H11 | 62.8° | 60.0° |
| H9 | CAG | CAF | H10 | 58.9° | 60.0° |
| H9 | CAG | CAF | H11 | 178.4° | 180.0° |
