27K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAI | sing | 1.53Å | 1.53Å | |
| CAI | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | OAK | sing | 1.45Å | 1.43Å | |
| OAK | CAL | sing | 1.35Å | 1.36Å | |
| OAB | CAL | doub | 1.21Å | 1.23Å | |
| CAL | CAN | sing | 1.47Å | 1.39Å | |
| CAN | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAG | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.37Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAM | OAC | sing | 1.36Å | 1.35Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| OAC | H12 | sing | 0.97Å | 0.95Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAH | CAI | 109.4° | 109.5° |
| CAH | CAA | H1 | 109.5° | 109.5° |
| CAH | CAA | H2 | 109.5° | 109.4° |
| CAH | CAA | H3 | 109.5° | 109.5° |
| CAA | CAH | H4 | 109.5° | 109.5° |
| CAA | CAH | H5 | 109.5° | 109.4° |
| CAH | CAI | CAJ | 105.4° | 109.5° |
| CAI | CAH | H4 | 109.5° | 109.5° |
| CAI | CAH | H5 | 109.5° | 109.5° |
| CAH | CAI | H6 | 110.4° | 109.5° |
| CAH | CAI | H7 | 110.5° | 109.5° |
| CAI | CAJ | OAK | 112.7° | 109.5° |
| CAJ | CAI | H6 | 110.5° | 109.5° |
| CAJ | CAI | H7 | 110.5° | 109.5° |
| CAI | CAJ | H8 | 108.6° | 109.4° |
| CAI | CAJ | H9 | 108.6° | 109.5° |
| CAJ | OAK | CAL | 113.9° | 117.0° |
| OAK | CAJ | H8 | 108.6° | 109.5° |
| OAK | CAJ | H9 | 108.6° | 109.5° |
| OAK | CAL | OAB | 125.2° | 120.0° |
| OAK | CAL | CAN | 111.9° | 120.0° |
| OAB | CAL | CAN | 122.7° | 120.0° |
| CAL | CAN | CAF | 114.6° | 120.1° |
| CAL | CAN | CAG | 124.4° | 120.1° |
| CAF | CAN | CAG | 120.9° | 119.8° |
| CAN | CAF | CAD | 120.7° | 119.9° |
| CAN | CAF | H10 | 119.6° | 120.0° |
| CAN | CAG | CAE | 118.7° | 119.9° |
| CAN | CAG | H14 | 120.6° | 120.1° |
| CAF | CAD | CAM | 119.0° | 120.1° |
| CAD | CAF | H10 | 119.6° | 120.1° |
| CAF | CAD | H11 | 120.5° | 120.0° |
| CAG | CAE | CAM | 119.5° | 120.1° |
| CAG | CAE | H13 | 120.2° | 119.9° |
| CAE | CAG | H14 | 120.6° | 120.0° |
| CAD | CAM | CAE | 121.1° | 120.1° |
| CAD | CAM | OAC | 117.7° | 120.0° |
| CAM | CAD | H11 | 120.5° | 119.9° |
| CAE | CAM | OAC | 121.2° | 119.9° |
| CAM | CAE | H13 | 120.3° | 119.9° |
| CAM | OAC | H12 | 109.5° | 114.0° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAH | H5 | 109.5° | 109.5° |
| H6 | CAI | H7 | 109.5° | 109.4° |
| H8 | CAJ | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAH | CAI | H4 | 120.0° | 120.0° |
| CAA | CAH | CAI | H5 | 120.0° | 120.0° |
| CAA | CAH | CAI | CAJ | 59.3° | 180.0° |
| CAH | CAA | H1 | H2 | 120.0° | 120.0° |
| CAH | CAA | H1 | H3 | 120.0° | 120.0° |
| CAH | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAH | H4 | H5 | 120.0° | 120.0° |
| CAA | CAH | CAI | H6 | 60.0° | 59.9° |
| CAA | CAH | CAI | H7 | 178.7° | 60.0° |
| CAH | CAI | CAJ | H6 | 119.3° | 120.0° |
| CAH | CAI | CAJ | H7 | 119.4° | 120.0° |
| CAH | CAI | CAJ | OAK | 179.9° | 180.0° |
| CAI | CAH | CAA | H1 | 180.0° | 180.0° |
| CAI | CAH | CAA | H2 | 60.0° | 60.0° |
| CAI | CAH | CAA | H3 | 60.0° | 60.0° |
| CAI | CAH | H4 | H5 | 120.1° | 120.0° |
| CAH | CAI | H6 | H7 | 121.9° | 120.0° |
| CAH | CAI | CAJ | H8 | 59.6° | 60.0° |
| CAH | CAI | CAJ | H9 | 59.4° | 60.0° |
| CAI | CAJ | OAK | H8 | 120.5° | 120.0° |
| CAI | CAJ | OAK | H9 | 120.5° | 120.0° |
| CAI | CAJ | OAK | CAL | 72.2° | 180.0° |
| CAJ | CAI | CAH | H4 | 179.3° | 60.0° |
| CAJ | CAI | CAH | H5 | 60.6° | 60.0° |
| CAJ | CAI | H6 | H7 | 121.9° | 120.0° |
| CAI | CAJ | H8 | H9 | 118.5° | 120.0° |
| CAJ | OAK | CAL | OAB | 1.9° | 0.0° |
| CAJ | OAK | CAL | CAN | 173.3° | 180.0° |
| OAK | CAJ | CAI | H6 | 60.5° | 60.0° |
| OAK | CAJ | CAI | H7 | 60.7° | 60.0° |
| OAK | CAJ | H8 | H9 | 118.5° | 120.0° |
| OAK | CAL | OAB | CAN | 174.7° | 180.0° |
| OAK | CAL | CAN | CAF | 8.2° | 180.0° |
| OAK | CAL | CAN | CAG | 176.6° | 0.3° |
| CAL | OAK | CAJ | H8 | 167.4° | 60.0° |
| CAL | OAK | CAJ | H9 | 48.3° | 60.0° |
| OAB | CAL | CAN | CAF | 167.2° | 0.0° |
| OAB | CAL | CAN | CAG | 8.0° | 179.7° |
| CAL | CAN | CAF | CAG | 175.4° | 179.7° |
| CAL | CAN | CAF | CAD | 178.7° | 180.0° |
| CAL | CAN | CAG | CAE | 178.8° | 179.8° |
| CAL | CAN | CAF | H10 | 1.3° | 0.0° |
| CAL | CAN | CAG | H14 | 1.2° | 0.0° |
| CAN | CAF | CAD | H10 | 180.0° | 180.0° |
| CAF | CAN | CAG | CAE | 3.9° | 0.5° |
| CAN | CAF | CAD | CAM | 1.6° | 0.0° |
| CAN | CAF | CAD | H11 | 178.4° | 180.0° |
| CAF | CAN | CAG | H14 | 176.2° | 179.7° |
| CAG | CAN | CAF | CAD | 3.3° | 0.2° |
| CAN | CAG | CAE | H14 | 180.0° | 179.8° |
| CAN | CAG | CAE | CAM | 2.8° | 0.4° |
| CAG | CAN | CAF | H10 | 176.7° | 179.7° |
| CAN | CAG | CAE | H13 | 177.2° | 179.7° |
| CAF | CAD | CAM | H11 | 180.0° | 180.0° |
| CAF | CAD | CAM | CAE | 0.5° | 0.1° |
| CAF | CAD | CAM | OAC | 179.8° | 180.0° |
| CAG | CAE | CAM | CAD | 1.2° | 0.1° |
| CAG | CAE | CAM | H13 | 180.0° | 179.8° |
| CAG | CAE | CAM | OAC | 179.6° | 179.8° |
| CAD | CAM | CAE | OAC | 179.2° | 179.9° |
| CAM | CAD | CAF | H10 | 178.5° | 180.0° |
| CAD | CAM | OAC | H12 | 180.0° | 90.0° |
| CAD | CAM | CAE | H13 | 178.8° | 180.0° |
| CAE | CAM | CAD | H11 | 179.5° | 179.9° |
| CAE | CAM | OAC | H12 | 0.8° | 90.0° |
| CAM | CAE | CAG | H14 | 177.2° | 179.8° |
| OAC | CAM | CAD | H11 | 0.2° | 0.0° |
| OAC | CAM | CAE | H13 | 0.4° | 0.1° |
| H1 | CAA | H2 | H3 | 119.9° | 120.0° |
| H1 | CAA | CAH | H4 | 60.0° | 60.0° |
| H1 | CAA | CAH | H5 | 60.0° | 60.0° |
| H2 | CAA | CAH | H4 | 60.0° | 60.0° |
| H2 | CAA | CAH | H5 | 180.0° | 180.0° |
| H3 | CAA | CAH | H4 | 180.0° | 180.0° |
| H3 | CAA | CAH | H5 | 60.0° | 60.0° |
| H4 | CAH | CAI | H6 | 59.9° | 180.0° |
| H4 | CAH | CAI | H7 | 61.3° | 60.0° |
| H5 | CAH | CAI | H6 | 180.0° | 60.0° |
| H5 | CAH | CAI | H7 | 58.7° | 180.0° |
| H6 | CAI | CAJ | H8 | 179.0° | 179.9° |
| H6 | CAI | CAJ | H9 | 59.9° | 60.1° |
| H7 | CAI | CAJ | H8 | 59.7° | 60.0° |
| H7 | CAI | CAJ | H9 | 178.8° | 180.0° |
| H10 | CAF | CAD | H11 | 1.5° | 0.0° |
| H13 | CAE | CAG | H14 | 2.8° | 0.1° |
