27L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAN | sing | 1.53Å | 1.53Å | |
| CAD | CAO | sing | 1.53Å | 1.52Å | |
| CAA | CAN | sing | 1.53Å | 1.53Å | |
| CAN | CAK | sing | 1.53Å | 1.55Å | |
| CAN | CAB | sing | 1.53Å | 1.52Å | |
| CAK | CAO | sing | 1.53Å | 1.55Å | |
| CAO | CAE | sing | 1.53Å | 1.53Å | |
| CAO | CAM | sing | 1.51Å | 1.42Å | |
| CAM | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | OAF | sing | 1.36Å | 1.37Å | |
| 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 | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAD | H12 | sing | 1.09Å | 1.10Å | |
| CAD | H13 | sing | 1.09Å | 1.10Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAE | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.09Å | 1.10Å | |
| CAE | H17 | sing | 1.09Å | 1.10Å | |
| CAI | H18 | sing | 1.08Å | 1.08Å | |
| CAG | H19 | sing | 1.08Å | 1.08Å | |
| OAF | H20 | sing | 0.97Å | 0.95Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAJ | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAN | CAA | 104.4° | 109.5° |
| CAC | CAN | CAK | 109.7° | 109.5° |
| CAC | CAN | CAB | 109.7° | 109.5° |
| CAN | CAC | H7 | 109.5° | 109.4° |
| CAN | CAC | H8 | 109.5° | 109.5° |
| CAN | CAC | H9 | 109.5° | 109.4° |
| CAD | CAO | CAK | 111.6° | 109.5° |
| CAD | CAO | CAE | 106.4° | 109.5° |
| CAD | CAO | CAM | 107.7° | 109.4° |
| CAO | CAD | H12 | 109.5° | 109.5° |
| CAO | CAD | H13 | 109.5° | 109.5° |
| CAO | CAD | H14 | 109.5° | 109.5° |
| CAA | CAN | CAK | 107.3° | 109.5° |
| CAA | CAN | CAB | 110.8° | 109.5° |
| CAN | CAA | H1 | 109.5° | 109.4° |
| CAN | CAA | H2 | 109.5° | 109.5° |
| CAN | CAA | H3 | 109.4° | 109.4° |
| CAK | CAN | CAB | 114.4° | 109.5° |
| CAN | CAK | CAO | 120.7° | 109.4° |
| CAN | CAK | H10 | 106.6° | 109.5° |
| CAN | CAK | H11 | 106.6° | 109.5° |
| CAN | CAB | H4 | 109.5° | 109.5° |
| CAN | CAB | H5 | 109.5° | 109.5° |
| CAN | CAB | H6 | 109.5° | 109.5° |
| CAK | CAO | CAE | 107.3° | 109.5° |
| CAK | CAO | CAM | 114.5° | 109.4° |
| CAO | CAK | H10 | 106.6° | 109.4° |
| CAO | CAK | H11 | 106.6° | 109.5° |
| CAE | CAO | CAM | 109.0° | 109.5° |
| CAO | CAE | H15 | 109.5° | 109.5° |
| CAO | CAE | H16 | 109.5° | 109.5° |
| CAO | CAE | H17 | 109.5° | 109.4° |
| CAO | CAM | CAJ | 119.3° | 120.0° |
| CAO | CAM | CAI | 122.2° | 119.9° |
| CAJ | CAM | CAI | 118.5° | 120.1° |
| CAM | CAJ | CAH | 120.5° | 120.1° |
| CAM | CAJ | H22 | 119.7° | 119.9° |
| CAM | CAI | CAG | 121.2° | 120.0° |
| CAM | CAI | H18 | 119.4° | 120.0° |
| CAJ | CAH | CAL | 120.8° | 119.9° |
| CAJ | CAH | H21 | 119.6° | 120.0° |
| CAH | CAJ | H22 | 119.7° | 120.0° |
| CAI | CAG | CAL | 119.4° | 119.9° |
| CAG | CAI | H18 | 119.4° | 120.0° |
| CAI | CAG | H19 | 120.3° | 120.0° |
| CAH | CAL | CAG | 119.5° | 119.9° |
| CAH | CAL | OAF | 119.5° | 120.0° |
| CAL | CAH | H21 | 119.6° | 120.1° |
| CAG | CAL | OAF | 121.0° | 120.0° |
| CAL | CAG | H19 | 120.3° | 120.0° |
| CAL | OAF | H20 | 109.5° | 113.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.4° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H9 | 109.4° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.5° |
| H10 | CAK | H11 | 109.5° | 109.5° |
| H12 | CAD | H13 | 109.5° | 109.5° |
| H12 | CAD | H14 | 109.4° | 109.5° |
| H13 | CAD | H14 | 109.5° | 109.5° |
| H15 | CAE | H16 | 109.4° | 109.5° |
| H15 | CAE | H17 | 109.4° | 109.5° |
| H16 | CAE | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAN | CAA | CAK | 116.4° | 120.0° |
| CAC | CAN | CAA | CAB | 118.1° | 120.0° |
| CAC | CAN | CAK | CAB | 123.8° | 120.0° |
| CAC | CAN | CAK | CAO | 71.8° | 174.1° |
| CAC | CAN | CAA | H1 | 180.0° | 90.4° |
| CAC | CAN | CAA | H2 | 60.0° | 29.7° |
| CAC | CAN | CAA | H3 | 60.0° | 149.7° |
| CAC | CAN | CAB | H4 | 180.0° | 31.8° |
| CAC | CAN | CAB | H5 | 60.0° | 88.2° |
| CAC | CAN | CAB | H6 | 60.0° | 151.8° |
| CAN | CAC | H7 | H8 | 120.0° | 120.0° |
| CAN | CAC | H7 | H9 | 120.0° | 119.9° |
| CAN | CAC | H8 | H9 | 120.0° | 120.0° |
| CAC | CAN | CAK | H10 | 166.6° | 54.1° |
| CAC | CAN | CAK | H11 | 49.8° | 65.9° |
| CAD | CAO | CAK | CAN | 57.0° | 37.0° |
| CAD | CAO | CAK | CAE | 116.2° | 120.1° |
| CAD | CAO | CAK | CAM | 122.7° | 119.9° |
| CAD | CAO | CAE | CAM | 115.9° | 120.0° |
| CAD | CAO | CAM | CAJ | 25.8° | 60.0° |
| CAD | CAO | CAM | CAI | 157.6° | 119.8° |
| CAD | CAO | CAK | H10 | 178.6° | 156.9° |
| CAD | CAO | CAK | H11 | 64.6° | 83.0° |
| CAO | CAD | H12 | H13 | 120.0° | 120.1° |
| CAO | CAD | H12 | H14 | 120.0° | 120.0° |
| CAO | CAD | H13 | H14 | 120.0° | 120.0° |
| CAD | CAO | CAE | H15 | 180.0° | 156.3° |
| CAD | CAO | CAE | H16 | 60.0° | 83.6° |
| CAD | CAO | CAE | H17 | 60.0° | 36.3° |
| CAA | CAN | CAK | CAB | 123.4° | 120.0° |
| CAA | CAN | CAK | CAO | 175.3° | 66.0° |
| CAN | CAA | H1 | H2 | 120.0° | 120.0° |
| CAN | CAA | H1 | H3 | 120.0° | 119.9° |
| CAN | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAN | CAB | H4 | 65.2° | 88.2° |
| CAA | CAN | CAB | H5 | 174.8° | 151.8° |
| CAA | CAN | CAB | H6 | 54.8° | 31.8° |
| CAA | CAN | CAC | H7 | 180.0° | 60.0° |
| CAA | CAN | CAC | H8 | 60.0° | 180.0° |
| CAA | CAN | CAC | H9 | 60.0° | 60.0° |
| CAA | CAN | CAK | H10 | 53.8° | 174.1° |
| CAA | CAN | CAK | H11 | 63.1° | 54.0° |
| CAN | CAK | CAO | H10 | 121.6° | 119.9° |
| CAN | CAK | CAO | H11 | 121.6° | 120.0° |
| CAN | CAK | CAO | CAE | 173.2° | 83.1° |
| CAN | CAK | CAO | CAM | 65.7° | 156.9° |
| CAK | CAN | CAA | H1 | 63.6° | 29.6° |
| CAK | CAN | CAA | H2 | 176.4° | 149.6° |
| CAK | CAN | CAA | H3 | 56.4° | 90.3° |
| CAK | CAN | CAB | H4 | 56.3° | 151.8° |
| CAK | CAN | CAB | H5 | 63.7° | 31.8° |
| CAK | CAN | CAB | H6 | 176.3° | 88.2° |
| CAK | CAN | CAC | H7 | 65.3° | 60.0° |
| CAK | CAN | CAC | H8 | 54.7° | 60.0° |
| CAK | CAN | CAC | H9 | 174.7° | 180.0° |
| CAN | CAK | H10 | H11 | 114.9° | 120.0° |
| CAB | CAN | CAK | CAO | 51.9° | 54.1° |
| CAB | CAN | CAA | H1 | 61.9° | 149.6° |
| CAB | CAN | CAA | H2 | 58.1° | 90.3° |
| CAB | CAN | CAA | H3 | 178.1° | 29.7° |
| CAN | CAB | H4 | H5 | 120.0° | 120.1° |
| CAN | CAB | H4 | H6 | 120.0° | 120.0° |
| CAN | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAN | CAC | H7 | 61.2° | 180.0° |
| CAB | CAN | CAC | H8 | 178.8° | 60.0° |
| CAB | CAN | CAC | H9 | 58.8° | 60.0° |
| CAB | CAN | CAK | H10 | 69.6° | 65.8° |
| CAB | CAN | CAK | H11 | 173.5° | 174.1° |
| CAK | CAO | CAE | CAM | 124.6° | 120.0° |
| CAK | CAO | CAM | CAJ | 150.5° | 180.0° |
| CAK | CAO | CAM | CAI | 32.9° | 0.2° |
| CAO | CAK | H10 | H11 | 114.9° | 120.0° |
| CAK | CAO | CAD | H12 | 180.0° | 76.5° |
| CAK | CAO | CAD | H13 | 60.0° | 163.5° |
| CAK | CAO | CAD | H14 | 60.0° | 43.5° |
| CAK | CAO | CAE | H15 | 60.4° | 36.3° |
| CAK | CAO | CAE | H16 | 59.5° | 156.4° |
| CAK | CAO | CAE | H17 | 179.6° | 83.7° |
| CAE | CAO | CAM | CAJ | 89.3° | 60.0° |
| CAE | CAO | CAM | CAI | 87.3° | 120.2° |
| CAE | CAO | CAK | H10 | 65.2° | 36.9° |
| CAE | CAO | CAK | H11 | 51.6° | 156.9° |
| CAE | CAO | CAD | H12 | 63.2° | 43.6° |
| CAE | CAO | CAD | H13 | 56.8° | 76.4° |
| CAE | CAO | CAD | H14 | 176.8° | 163.6° |
| CAO | CAE | H15 | H16 | 120.0° | 120.1° |
| CAO | CAE | H15 | H17 | 120.0° | 120.0° |
| CAO | CAE | H16 | H17 | 120.0° | 119.9° |
| CAO | CAM | CAJ | CAI | 176.7° | 179.8° |
| CAO | CAM | CAJ | CAH | 178.6° | 179.7° |
| CAO | CAM | CAI | CAG | 178.2° | 180.0° |
| CAM | CAO | CAK | H10 | 55.9° | 83.1° |
| CAM | CAO | CAK | H11 | 172.8° | 36.9° |
| CAM | CAO | CAD | H12 | 53.5° | 163.6° |
| CAM | CAO | CAD | H13 | 173.5° | 43.5° |
| CAM | CAO | CAD | H14 | 66.5° | 76.5° |
| CAM | CAO | CAE | H15 | 64.1° | 83.7° |
| CAM | CAO | CAE | H16 | 175.9° | 36.4° |
| CAM | CAO | CAE | H17 | 55.9° | 156.3° |
| CAO | CAM | CAI | H18 | 1.8° | 0.1° |
| CAO | CAM | CAJ | H22 | 1.4° | 0.0° |
| CAM | CAJ | CAH | H22 | 180.0° | 179.7° |
| CAJ | CAM | CAI | CAG | 1.5° | 0.2° |
| CAM | CAJ | CAH | CAL | 1.4° | 0.6° |
| CAJ | CAM | CAI | H18 | 178.4° | 179.7° |
| CAM | CAJ | CAH | H21 | 178.6° | 179.8° |
| CAI | CAM | CAJ | CAH | 1.9° | 0.5° |
| CAM | CAI | CAG | H18 | 180.0° | 179.9° |
| CAM | CAI | CAG | CAL | 0.6° | 0.0° |
| CAM | CAI | CAG | H19 | 179.3° | 180.0° |
| CAI | CAM | CAJ | H22 | 178.1° | 179.8° |
| CAJ | CAH | CAL | H21 | 180.0° | 179.7° |
| CAJ | CAH | CAL | CAG | 0.5° | 0.3° |
| CAJ | CAH | CAL | OAF | 180.0° | 179.7° |
| CAI | CAG | CAL | CAH | 0.1° | 0.1° |
| CAI | CAG | CAL | H19 | 180.0° | 180.0° |
| CAI | CAG | CAL | OAF | 179.6° | 180.0° |
| CAH | CAL | CAG | OAF | 179.5° | 179.9° |
| CAH | CAL | CAG | H19 | 179.9° | 180.0° |
| CAH | CAL | OAF | H20 | 180.0° | 90.1° |
| CAL | CAH | CAJ | H22 | 178.6° | 179.7° |
| CAL | CAG | CAI | H18 | 179.3° | 179.9° |
| CAG | CAL | OAF | H20 | 0.5° | 90.0° |
| CAG | CAL | CAH | H21 | 179.5° | 180.0° |
| OAF | CAL | CAG | H19 | 0.4° | 0.0° |
| OAF | CAL | CAH | H21 | 0.0° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 119.9° |
| H7 | CAC | H8 | H9 | 120.0° | 120.0° |
| H12 | CAD | H13 | H14 | 120.0° | 120.0° |
| H15 | CAE | H16 | H17 | 119.9° | 120.0° |
| H18 | CAI | CAG | H19 | 0.7° | 0.0° |
| H21 | CAH | CAJ | H22 | 1.4° | 0.1° |
