0KC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | PAG | doub | 1.48Å | 1.56Å | |
| CAT | CAQ | sing | 1.54Å | 1.52Å | |
| CAT | CAP | sing | 1.55Å | 1.50Å | |
| OAK | CAL | sing | 1.43Å | 1.45Å | |
| OAK | CAB | sing | 1.36Å | 1.37Å | |
| CAQ | CAR | sing | 1.54Å | 1.51Å | |
| OAO | CAM | doub | 1.21Å | 1.24Å | |
| CAL | CAM | sing | 1.51Å | 1.53Å | |
| CAB | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.38Å | 1.42Å | Aromatic |
| CAM | NAN | sing | 1.35Å | 1.34Å | |
| CAC | PAG | sing | 1.81Å | 1.85Å | |
| CAC | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| PAG | OAH | sing | 1.61Å | 1.53Å | |
| PAG | OAI | sing | 1.61Å | 1.56Å | |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| NAN | CAP | sing | 1.46Å | 1.48Å | |
| CAD | CAE | sing | 1.38Å | 1.41Å | Aromatic |
| CAP | CAS | sing | 1.55Å | 1.54Å | |
| CAR | CAS | sing | 1.54Å | 1.53Å | |
| CAS | H1 | sing | 1.09Å | 1.10Å | |
| CAS | H2 | sing | 1.09Å | 1.10Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H4 | sing | 1.09Å | 1.10Å | |
| CAQ | H5 | sing | 1.09Å | 1.10Å | |
| CAQ | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| NAN | H10 | sing | 0.97Å | 1.00Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAE | H15 | sing | 1.08Å | 1.08Å | |
| CAD | H16 | sing | 1.08Å | 1.08Å | |
| OAI | H17 | sing | 0.97Å | 0.95Å | |
| OAH | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | PAG | CAC | 103.2° | 109.5° |
| OAJ | PAG | OAH | 115.0° | 109.5° |
| OAJ | PAG | OAI | 110.3° | 109.5° |
| CAQ | CAT | CAP | 105.4° | 104.2° |
| CAT | CAQ | CAR | 108.4° | 106.6° |
| CAT | CAQ | H5 | 109.7° | 110.1° |
| CAT | CAQ | H6 | 109.8° | 110.1° |
| CAQ | CAT | H7 | 110.5° | 110.5° |
| CAQ | CAT | H8 | 110.5° | 110.5° |
| CAT | CAP | NAN | 107.9° | 110.8° |
| CAT | CAP | CAS | 106.1° | 102.5° |
| CAP | CAT | H7 | 110.5° | 110.4° |
| CAP | CAT | H8 | 110.5° | 110.5° |
| CAT | CAP | H9 | 110.8° | 110.8° |
| CAL | OAK | CAB | 118.9° | 117.0° |
| OAK | CAL | CAM | 104.5° | 109.5° |
| OAK | CAL | H11 | 110.7° | 109.4° |
| OAK | CAL | H12 | 110.7° | 109.4° |
| OAK | CAB | CAA | 122.8° | 120.0° |
| OAK | CAB | CAC | 116.2° | 120.0° |
| CAQ | CAR | CAS | 106.7° | 106.6° |
| CAQ | CAR | H3 | 110.2° | 110.0° |
| CAQ | CAR | H4 | 110.2° | 110.1° |
| CAR | CAQ | H5 | 109.7° | 110.0° |
| CAR | CAQ | H6 | 109.7° | 110.0° |
| OAO | CAM | CAL | 115.3° | 120.0° |
| OAO | CAM | NAN | 123.3° | 120.0° |
| CAL | CAM | NAN | 121.4° | 120.0° |
| CAM | CAL | H11 | 110.7° | 109.5° |
| CAM | CAL | H12 | 110.7° | 109.5° |
| CAA | CAB | CAC | 121.0° | 120.0° |
| CAB | CAA | CAF | 118.1° | 119.9° |
| CAB | CAA | H13 | 121.0° | 120.1° |
| CAB | CAC | PAG | 122.6° | 120.1° |
| CAB | CAC | CAD | 121.5° | 119.9° |
| CAA | CAF | CAE | 120.6° | 120.1° |
| CAF | CAA | H13 | 120.9° | 120.0° |
| CAA | CAF | H14 | 119.7° | 119.9° |
| CAM | NAN | CAP | 120.5° | 120.0° |
| CAM | NAN | H10 | 119.8° | 120.0° |
| PAG | CAC | CAD | 115.9° | 120.0° |
| CAC | PAG | OAH | 109.3° | 109.5° |
| CAC | PAG | OAI | 108.6° | 109.4° |
| CAC | CAD | CAE | 118.4° | 120.1° |
| CAC | CAD | H16 | 120.8° | 119.9° |
| OAH | PAG | OAI | 110.0° | 109.5° |
| PAG | OAH | H18 | 109.5° | 114.0° |
| PAG | OAI | H17 | 109.5° | 114.0° |
| CAF | CAE | CAD | 120.4° | 120.1° |
| CAE | CAF | H14 | 119.7° | 120.0° |
| CAF | CAE | H15 | 119.8° | 120.0° |
| NAN | CAP | CAS | 110.4° | 110.9° |
| NAN | CAP | H9 | 111.1° | 110.8° |
| CAP | NAN | H10 | 119.8° | 120.0° |
| CAD | CAE | H15 | 119.8° | 119.9° |
| CAE | CAD | H16 | 120.8° | 120.0° |
| CAP | CAS | CAR | 105.0° | 104.3° |
| CAP | CAS | H1 | 110.6° | 110.5° |
| CAP | CAS | H2 | 110.6° | 110.5° |
| CAS | CAP | H9 | 110.4° | 110.8° |
| CAR | CAS | H1 | 110.6° | 110.5° |
| CAR | CAS | H2 | 110.6° | 110.5° |
| CAS | CAR | H3 | 110.1° | 110.0° |
| CAS | CAR | H4 | 110.1° | 110.0° |
| H1 | CAS | H2 | 109.5° | 110.5° |
| H3 | CAR | H4 | 109.5° | 110.0° |
| H5 | CAQ | H6 | 109.5° | 109.9° |
| H7 | CAT | H8 | 109.5° | 110.6° |
| H11 | CAL | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | PAG | CAC | CAB | 68.8° | 30.0° |
| OAJ | PAG | CAC | OAH | 122.9° | 120.0° |
| OAJ | PAG | CAC | OAI | 117.1° | 120.0° |
| OAJ | PAG | CAC | CAD | 112.8° | 150.3° |
| OAJ | PAG | OAH | OAI | 125.2° | 120.0° |
| OAJ | PAG | OAI | H17 | 0.0° | 60.0° |
| OAJ | PAG | OAH | H18 | 0.0° | 180.0° |
| CAQ | CAT | CAP | H7 | 119.3° | 118.6° |
| CAQ | CAT | CAP | H8 | 119.4° | 118.7° |
| CAT | CAQ | CAR | H5 | 119.8° | 119.4° |
| CAT | CAQ | CAR | H6 | 119.8° | 119.3° |
| CAQ | CAT | CAP | NAN | 146.6° | 156.3° |
| CAQ | CAT | CAP | CAS | 28.3° | 37.9° |
| CAT | CAQ | CAR | CAS | 0.2° | 0.0° |
| CAT | CAQ | CAR | H3 | 119.8° | 119.3° |
| CAT | CAQ | CAR | H4 | 119.4° | 119.3° |
| CAT | CAQ | H5 | H6 | 120.5° | 121.4° |
| CAQ | CAT | H7 | H8 | 121.9° | 122.7° |
| CAQ | CAT | CAP | H9 | 91.5° | 80.3° |
| CAP | CAT | CAQ | CAR | 17.5° | 23.7° |
| CAT | CAP | NAN | CAM | 110.3° | 155.0° |
| CAT | CAP | NAN | CAS | 115.5° | 113.1° |
| CAT | CAP | NAN | H9 | 121.7° | 123.4° |
| CAT | CAP | CAS | H9 | 120.1° | 118.3° |
| CAT | CAP | CAS | CAR | 28.4° | 37.9° |
| CAT | CAP | CAS | H1 | 147.8° | 80.8° |
| CAT | CAP | CAS | H2 | 90.8° | 156.7° |
| CAP | CAT | CAQ | H5 | 137.3° | 95.7° |
| CAP | CAT | CAQ | H6 | 102.3° | 143.0° |
| CAP | CAT | H7 | H8 | 121.9° | 122.6° |
| CAT | CAP | NAN | H10 | 69.7° | 25.0° |
| OAK | CAL | CAM | OAO | 163.2° | 0.0° |
| OAK | CAL | CAM | H11 | 119.2° | 120.0° |
| OAK | CAL | CAM | H12 | 119.2° | 119.9° |
| CAL | OAK | CAB | CAA | 18.6° | 0.1° |
| CAL | OAK | CAB | CAC | 161.9° | 179.7° |
| OAK | CAL | CAM | NAN | 14.8° | 180.0° |
| OAK | CAL | H11 | H12 | 122.3° | 119.9° |
| CAB | OAK | CAL | CAM | 162.3° | 179.9° |
| OAK | CAB | CAA | CAC | 179.5° | 179.8° |
| OAK | CAB | CAA | CAF | 179.5° | 179.9° |
| OAK | CAB | CAC | PAG | 2.0° | 0.0° |
| OAK | CAB | CAC | CAD | 179.7° | 179.6° |
| CAB | OAK | CAL | H11 | 78.4° | 60.0° |
| CAB | OAK | CAL | H12 | 43.1° | 60.0° |
| OAK | CAB | CAA | H13 | 0.5° | 0.0° |
| CAQ | CAR | CAS | CAP | 17.4° | 23.7° |
| CAQ | CAR | CAS | H3 | 119.6° | 119.3° |
| CAQ | CAR | CAS | H4 | 119.6° | 119.4° |
| CAQ | CAR | CAS | H1 | 136.7° | 95.1° |
| CAQ | CAR | CAS | H2 | 101.9° | 142.4° |
| CAQ | CAR | H3 | H4 | 121.3° | 121.5° |
| CAR | CAQ | H5 | H6 | 120.5° | 121.4° |
| CAR | CAQ | CAT | H7 | 136.8° | 142.3° |
| CAR | CAQ | CAT | H8 | 101.9° | 95.0° |
| OAO | CAM | CAL | NAN | 178.0° | 180.0° |
| OAO | CAM | NAN | CAP | 4.0° | 0.0° |
| OAO | CAM | NAN | H10 | 176.0° | 180.0° |
| OAO | CAM | CAL | H11 | 44.0° | 120.0° |
| OAO | CAM | CAL | H12 | 77.6° | 120.0° |
| CAL | CAM | NAN | CAP | 178.2° | 180.0° |
| CAL | CAM | NAN | H10 | 1.8° | 0.1° |
| CAM | CAL | H11 | H12 | 122.3° | 120.1° |
| CAB | CAA | CAF | H13 | 180.0° | 180.0° |
| CAA | CAB | CAC | PAG | 178.5° | 179.8° |
| CAA | CAB | CAC | CAD | 0.1° | 0.6° |
| CAB | CAA | CAF | CAE | 0.1° | 0.0° |
| CAB | CAA | CAF | H14 | 179.9° | 180.0° |
| CAC | CAB | CAA | CAF | 0.1° | 0.3° |
| CAB | CAC | PAG | CAD | 178.5° | 179.7° |
| CAB | CAC | PAG | OAH | 168.4° | 90.0° |
| CAB | CAC | PAG | OAI | 48.3° | 150.0° |
| CAB | CAC | CAD | CAE | 0.0° | 0.6° |
| CAC | CAB | CAA | H13 | 179.9° | 179.8° |
| CAB | CAC | CAD | H16 | 180.0° | 179.7° |
| CAA | CAF | CAE | H14 | 180.0° | 179.9° |
| CAA | CAF | CAE | CAD | 0.2° | 0.1° |
| CAA | CAF | CAE | H15 | 179.8° | 180.0° |
| CAM | NAN | CAP | H10 | 180.0° | 180.0° |
| CAM | NAN | CAP | CAS | 134.2° | 91.8° |
| CAM | NAN | CAP | H9 | 11.4° | 31.6° |
| NAN | CAM | CAL | H11 | 134.0° | 60.0° |
| NAN | CAM | CAL | H12 | 104.5° | 60.1° |
| CAC | PAG | OAH | OAI | 119.2° | 120.0° |
| PAG | CAC | CAD | CAE | 178.5° | 179.7° |
| PAG | CAC | CAD | H16 | 1.5° | 0.0° |
| CAC | PAG | OAI | H17 | 112.4° | 179.9° |
| CAC | PAG | OAH | H18 | 115.5° | 60.0° |
| CAD | CAC | PAG | OAH | 10.1° | 89.7° |
| CAD | CAC | PAG | OAI | 130.2° | 30.3° |
| CAC | CAD | CAE | CAF | 0.2° | 0.4° |
| CAC | CAD | CAE | H16 | 180.0° | 179.7° |
| CAC | CAD | CAE | H15 | 179.8° | 179.7° |
| OAH | PAG | OAI | H17 | 127.9° | 60.0° |
| OAI | PAG | OAH | H18 | 125.2° | 60.0° |
| CAF | CAE | CAD | H15 | 180.0° | 179.9° |
| CAE | CAF | CAA | H13 | 179.9° | 180.0° |
| CAF | CAE | CAD | H16 | 179.8° | 179.9° |
| NAN | CAP | CAS | H9 | 123.3° | 123.5° |
| NAN | CAP | CAS | CAR | 145.1° | 156.2° |
| NAN | CAP | CAS | H1 | 95.6° | 37.5° |
| NAN | CAP | CAS | H2 | 25.8° | 85.1° |
| NAN | CAP | CAT | H7 | 94.1° | 85.1° |
| NAN | CAP | CAT | H8 | 27.2° | 37.5° |
| CAD | CAE | CAF | H14 | 179.8° | 180.0° |
| CAP | CAS | CAR | H1 | 119.3° | 118.7° |
| CAP | CAS | CAR | H2 | 119.3° | 118.7° |
| CAP | CAS | H1 | H2 | 122.1° | 122.5° |
| CAP | CAS | CAR | H3 | 137.0° | 95.6° |
| CAP | CAS | CAR | H4 | 102.2° | 143.0° |
| CAS | CAP | CAT | H7 | 147.6° | 156.6° |
| CAS | CAP | CAT | H8 | 91.1° | 80.8° |
| CAS | CAP | NAN | H10 | 45.8° | 88.1° |
| CAR | CAS | H1 | H2 | 122.0° | 122.6° |
| CAS | CAR | H3 | H4 | 121.2° | 121.3° |
| CAS | CAR | CAQ | H5 | 119.6° | 119.3° |
| CAS | CAR | CAQ | H6 | 120.1° | 119.4° |
| CAR | CAS | CAP | H9 | 91.6° | 80.3° |
| H1 | CAS | CAR | H3 | 103.7° | 145.7° |
| H1 | CAS | CAR | H4 | 17.1° | 24.3° |
| H1 | CAS | CAP | H9 | 27.7° | 160.9° |
| H2 | CAS | CAR | H3 | 17.7° | 23.1° |
| H2 | CAS | CAR | H4 | 138.5° | 98.2° |
| H2 | CAS | CAP | H9 | 149.1° | 38.4° |
| H3 | CAR | CAQ | H5 | 0.0° | 0.1° |
| H3 | CAR | CAQ | H6 | 120.4° | 121.4° |
| H4 | CAR | CAQ | H5 | 120.8° | 121.4° |
| H4 | CAR | CAQ | H6 | 0.5° | 0.1° |
| H5 | CAQ | CAT | H7 | 103.4° | 22.9° |
| H5 | CAQ | CAT | H8 | 17.9° | 145.6° |
| H6 | CAQ | CAT | H7 | 17.0° | 98.4° |
| H6 | CAQ | CAT | H8 | 138.3° | 24.3° |
| H7 | CAT | CAP | H9 | 27.8° | 38.3° |
| H8 | CAT | CAP | H9 | 149.1° | 161.0° |
| H9 | CAP | NAN | H10 | 168.7° | 148.4° |
| H13 | CAA | CAF | H14 | 0.1° | 0.1° |
| H14 | CAF | CAE | H15 | 0.2° | 0.1° |
| H15 | CAE | CAD | H16 | 0.2° | 0.0° |
