57O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAI | doub | 1.21Å | 1.25Å | |
| CAI | OAD | sing | 1.34Å | 1.25Å | |
| CAI | CAG | sing | 1.51Å | 1.53Å | |
| CAG | CAM | sing | 1.51Å | 1.39Å | |
| CAM | NAH | sing | 1.32Å | 1.35Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| NAH | CAL | doub | 1.32Å | 1.35Å | Aromatic |
| CAB | CAK | sing | 1.51Å | 1.38Å | |
| CAK | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | OAE | sing | 1.36Å | 1.36Å | |
| CAL | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAN | OAF | sing | 1.36Å | 1.36Å | |
| CAJ | CAA | sing | 1.51Å | 1.39Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| OAD | H7 | sing | 0.97Å | 0.95Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| OAF | H10 | sing | 0.97Å | 0.95Å | |
| OAE | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAI | OAD | 125.9° | 120.0° |
| OAC | CAI | CAG | 116.9° | 119.9° |
| OAD | CAI | CAG | 117.1° | 120.0° |
| CAI | OAD | H7 | 109.5° | 117.1° |
| CAI | CAG | CAM | 110.8° | 109.5° |
| CAI | CAG | H8 | 109.1° | 109.4° |
| CAI | CAG | H9 | 109.1° | 109.4° |
| CAG | CAM | NAH | 120.0° | 119.6° |
| CAG | CAM | CAK | 120.2° | 119.5° |
| CAM | CAG | H8 | 109.1° | 109.6° |
| CAM | CAG | H9 | 109.1° | 109.5° |
| NAH | CAM | CAK | 119.8° | 120.9° |
| CAM | NAH | CAL | 121.3° | 121.8° |
| CAM | CAK | CAB | 120.9° | 120.4° |
| CAM | CAK | CAN | 118.9° | 119.2° |
| NAH | CAL | OAE | 121.8° | 119.6° |
| NAH | CAL | CAJ | 121.6° | 120.7° |
| CAB | CAK | CAN | 120.2° | 120.4° |
| CAK | CAB | H4 | 109.5° | 109.5° |
| CAK | CAB | H5 | 109.5° | 109.5° |
| CAK | CAB | H6 | 109.5° | 109.5° |
| CAK | CAN | CAJ | 121.1° | 118.4° |
| CAK | CAN | OAF | 119.4° | 120.8° |
| OAE | CAL | CAJ | 116.6° | 119.6° |
| CAL | OAE | H12 | 109.5° | 114.0° |
| CAL | CAJ | CAN | 117.3° | 119.1° |
| CAL | CAJ | CAA | 121.6° | 120.5° |
| CAJ | CAN | OAF | 119.5° | 120.9° |
| CAN | CAJ | CAA | 121.1° | 120.4° |
| CAN | OAF | H10 | 109.5° | 114.0° |
| CAJ | CAA | H1 | 109.5° | 109.5° |
| CAJ | CAA | H2 | 109.5° | 109.5° |
| CAJ | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.4° |
| H8 | CAG | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAI | OAD | CAG | 179.3° | 180.0° |
| OAC | CAI | CAG | CAM | 176.1° | 0.0° |
| OAC | CAI | OAD | H7 | 0.0° | 0.0° |
| OAC | CAI | CAG | H8 | 55.9° | 120.0° |
| OAC | CAI | CAG | H9 | 63.7° | 120.0° |
| OAD | CAI | CAG | CAM | 4.5° | 179.9° |
| OAD | CAI | CAG | H8 | 124.7° | 60.0° |
| OAD | CAI | CAG | H9 | 115.7° | 60.0° |
| CAI | CAG | CAM | H8 | 120.2° | 120.0° |
| CAI | CAG | CAM | H9 | 120.2° | 119.9° |
| CAI | CAG | CAM | NAH | 75.3° | 90.0° |
| CAI | CAG | CAM | CAK | 105.3° | 90.3° |
| CAG | CAI | OAD | H7 | 179.3° | 180.0° |
| CAI | CAG | H8 | H9 | 119.4° | 119.9° |
| CAG | CAM | NAH | CAK | 179.3° | 179.7° |
| CAG | CAM | NAH | CAL | 179.6° | 179.7° |
| CAG | CAM | CAK | CAB | 0.4° | 0.3° |
| CAG | CAM | CAK | CAN | 179.7° | 179.7° |
| CAM | CAG | H8 | H9 | 119.3° | 120.0° |
| NAH | CAM | CAK | CAB | 179.7° | 180.0° |
| NAH | CAM | CAK | CAN | 0.4° | 0.0° |
| CAM | NAH | CAL | OAE | 179.6° | 180.0° |
| CAM | NAH | CAL | CAJ | 0.1° | 0.0° |
| NAH | CAM | CAG | H8 | 164.5° | 150.0° |
| NAH | CAM | CAG | H9 | 44.9° | 29.9° |
| CAK | CAM | NAH | CAL | 0.3° | 0.0° |
| CAM | CAK | CAB | CAN | 179.9° | 180.0° |
| CAM | CAK | CAN | CAJ | 0.1° | 0.0° |
| CAM | CAK | CAN | OAF | 179.8° | 179.9° |
| CAM | CAK | CAB | H4 | 90.0° | 90.0° |
| CAM | CAK | CAB | H5 | 150.0° | 150.0° |
| CAM | CAK | CAB | H6 | 30.0° | 30.0° |
| CAK | CAM | CAG | H8 | 14.9° | 29.7° |
| CAK | CAM | CAG | H9 | 134.5° | 149.8° |
| NAH | CAL | OAE | CAJ | 179.6° | 180.0° |
| NAH | CAL | CAJ | CAN | 0.3° | 0.0° |
| NAH | CAL | CAJ | CAA | 179.9° | 180.0° |
| NAH | CAL | OAE | H12 | 0.0° | 90.0° |
| CAB | CAK | CAN | CAJ | 179.9° | 180.0° |
| CAB | CAK | CAN | OAF | 0.1° | 0.1° |
| CAK | CAB | H4 | H5 | 120.0° | 120.0° |
| CAK | CAB | H4 | H6 | 120.0° | 120.0° |
| CAK | CAB | H5 | H6 | 120.0° | 120.0° |
| CAK | CAN | CAJ | CAL | 0.2° | 0.0° |
| CAK | CAN | CAJ | OAF | 179.9° | 179.9° |
| CAK | CAN | CAJ | CAA | 180.0° | 180.0° |
| CAN | CAK | CAB | H4 | 90.0° | 90.0° |
| CAN | CAK | CAB | H5 | 29.9° | 30.0° |
| CAN | CAK | CAB | H6 | 149.9° | 150.0° |
| CAK | CAN | OAF | H10 | 180.0° | 90.0° |
| OAE | CAL | CAJ | CAN | 179.8° | 180.0° |
| OAE | CAL | CAJ | CAA | 0.3° | 0.0° |
| CAL | CAJ | CAN | CAA | 179.8° | 180.0° |
| CAL | CAJ | CAN | OAF | 179.9° | 179.9° |
| CAL | CAJ | CAA | H1 | 90.1° | 89.9° |
| CAL | CAJ | CAA | H2 | 149.9° | 150.0° |
| CAL | CAJ | CAA | H3 | 29.9° | 30.0° |
| CAJ | CAL | OAE | H12 | 179.6° | 90.0° |
| CAN | CAJ | CAA | H1 | 90.1° | 90.1° |
| CAN | CAJ | CAA | H2 | 29.9° | 30.0° |
| CAN | CAJ | CAA | H3 | 149.9° | 150.0° |
| CAJ | CAN | OAF | H10 | 0.0° | 90.0° |
| OAF | CAN | CAJ | CAA | 0.1° | 0.1° |
| CAJ | CAA | H1 | H2 | 120.0° | 120.1° |
| CAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| CAJ | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
