57H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | PAG | doub | 1.48Å | 1.52Å | |
| CAF | PAG | sing | 1.82Å | 1.83Å | |
| PAG | OAD | sing | 1.61Å | 1.53Å | |
| PAG | O1 | sing | 1.61Å | 1.75Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAF | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| CAF | C1 | sing | 1.51Å | 197.50Å | |
| C1 | C2 | doub | 1.31Å | 0.00Å | |
| C1 | H4 | sing | 1.08Å | 0.00Å | |
| C2 | H6 | sing | 1.08Å | 0.00Å | |
| C2 | H7 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | PAG | CAF | 108.8° | 109.5° |
| OAB | PAG | OAD | 121.5° | 109.5° |
| OAB | PAG | O1 | 100.7° | 109.5° |
| CAF | PAG | OAD | 109.3° | 109.5° |
| CAF | PAG | O1 | 109.6° | 109.5° |
| PAG | CAF | H2 | 122.4° | 109.5° |
| PAG | CAF | H3 | 122.4° | 109.5° |
| PAG | CAF | C1 | 43.8° | 109.5° |
| OAD | PAG | O1 | 106.2° | 109.5° |
| PAG | OAD | H1 | 109.5° | 114.0° |
| PAG | O1 | H5 | 109.5° | 114.0° |
| H2 | CAF | H3 | 109.5° | 109.5° |
| H2 | CAF | C1 | 122.4° | 109.5° |
| H3 | CAF | C1 | 122.4° | 109.4° |
| CAF | C1 | C2 | 90.0° | 120.0° |
| CAF | C1 | H4 | 90.0° | 120.0° |
| C2 | C1 | H4 | 90.0° | 120.1° |
| C1 | C2 | H6 | 90.0° | 120.0° |
| C1 | C2 | H7 | 90.0° | 120.0° |
| H6 | C2 | H7 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | PAG | CAF | OAD | 134.8° | 120.0° |
| OAB | PAG | CAF | O1 | 109.2° | 120.0° |
| OAB | PAG | OAD | O1 | 113.9° | 120.0° |
| OAB | PAG | OAD | H1 | 0.0° | 60.0° |
| OAB | PAG | CAF | H2 | 142.8° | 65.0° |
| OAB | PAG | CAF | H3 | 66.7° | 174.9° |
| OAB | PAG | O1 | H5 | 0.0° | 179.9° |
| OAB | PAG | CAF | C1 | 38.0° | 55.0° |
| CAF | PAG | OAD | O1 | 118.2° | 120.0° |
| CAF | PAG | OAD | H1 | 128.0° | 180.0° |
| PAG | CAF | H2 | H3 | 153.8° | 120.0° |
| PAG | CAF | H2 | C1 | 52.4° | 120.0° |
| PAG | CAF | H3 | C1 | 52.4° | 120.0° |
| CAF | PAG | O1 | H5 | 114.5° | 59.9° |
| PAG | CAF | C1 | C2 | 90.0° | 125.0° |
| PAG | CAF | C1 | H4 | 90.0° | 55.0° |
| OAD | PAG | CAF | H2 | 8.0° | 55.0° |
| OAD | PAG | CAF | H3 | 158.5° | 65.0° |
| OAD | PAG | O1 | H5 | 127.5° | 60.1° |
| OAD | PAG | CAF | C1 | 96.8° | 175.0° |
| O1 | PAG | OAD | H1 | 113.8° | 60.0° |
| O1 | PAG | CAF | H2 | 107.9° | 175.0° |
| O1 | PAG | CAF | H3 | 42.5° | 54.9° |
| O1 | PAG | CAF | C1 | 147.3° | 65.0° |
| H2 | CAF | H3 | C1 | 153.8° | 120.0° |
| H2 | CAF | C1 | C2 | 90.0° | 5.0° |
| H2 | CAF | C1 | H4 | 90.0° | 175.0° |
| H3 | CAF | C1 | C2 | 90.0° | 115.0° |
| H3 | CAF | C1 | H4 | 90.0° | 65.0° |
| CAF | C1 | C2 | H4 | 90.0° | 180.0° |
| CAF | C1 | C2 | H6 | 90.0° | 0.0° |
| CAF | C1 | C2 | H7 | 90.0° | 180.0° |
| C1 | C2 | H6 | H7 | 90.0° | 179.9° |
| H4 | C1 | C2 | H6 | 90.0° | 180.0° |
| H4 | C1 | C2 | H7 | 90.0° | 0.0° |
