0KG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | PAG | doub | 1.48Å | 1.49Å | |
| CAT | CAS | sing | 1.53Å | 1.56Å | |
| CAT | CAP | sing | 1.53Å | 1.51Å | |
| OAK | CAL | sing | 1.43Å | 1.47Å | |
| OAK | CAB | sing | 1.36Å | 1.39Å | |
| CAS | CAR | sing | 1.53Å | 1.54Å | |
| CAL | CAM | sing | 1.51Å | 1.56Å | |
| OAO | CAM | doub | 1.21Å | 1.24Å | |
| CAB | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.38Å | Aromatic |
| CAA | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | NAN | sing | 1.35Å | 1.32Å | |
| PAG | CAC | sing | 1.81Å | 1.86Å | |
| PAG | OAI | sing | 1.61Å | 1.59Å | |
| PAG | OAJ | sing | 1.61Å | 1.57Å | |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| NAN | CAP | sing | 1.47Å | 1.47Å | |
| CAE | CAD | sing | 1.38Å | 1.42Å | Aromatic |
| CAP | CAU | sing | 1.53Å | 1.52Å | |
| CAR | CAQ | sing | 1.53Å | 1.51Å | |
| CAU | CAQ | sing | 1.53Å | 1.55Å | |
| CAT | H1 | sing | 1.09Å | 1.10Å | |
| CAT | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CAR | H5 | sing | 1.09Å | 1.10Å | |
| CAR | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAU | H9 | sing | 1.09Å | 1.10Å | |
| CAU | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| NAN | H12 | sing | 0.97Å | 1.00Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.08Å | 1.08Å | |
| CAF | H16 | sing | 1.08Å | 1.08Å | |
| CAE | H17 | sing | 1.08Å | 1.08Å | |
| CAD | H18 | sing | 1.08Å | 1.08Å | |
| OAI | H19 | sing | 0.97Å | 0.95Å | |
| OAJ | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | PAG | CAC | 109.5° | 109.4° |
| OAH | PAG | OAI | 111.3° | 109.5° |
| OAH | PAG | OAJ | 111.4° | 109.5° |
| CAS | CAT | CAP | 107.1° | 109.5° |
| CAT | CAS | CAR | 109.1° | 109.5° |
| CAS | CAT | H1 | 110.1° | 109.4° |
| CAS | CAT | H2 | 110.1° | 109.5° |
| CAT | CAS | H3 | 109.6° | 109.5° |
| CAT | CAS | H4 | 109.6° | 109.5° |
| CAT | CAP | NAN | 108.1° | 109.5° |
| CAT | CAP | CAU | 111.1° | 109.5° |
| CAP | CAT | H1 | 110.1° | 109.5° |
| CAP | CAT | H2 | 110.1° | 109.4° |
| CAT | CAP | H11 | 109.3° | 109.5° |
| CAL | OAK | CAB | 118.1° | 117.0° |
| OAK | CAL | CAM | 104.5° | 109.5° |
| OAK | CAL | H13 | 110.7° | 109.5° |
| OAK | CAL | H14 | 110.7° | 109.5° |
| OAK | CAB | CAA | 118.8° | 120.0° |
| OAK | CAB | CAC | 119.4° | 120.0° |
| CAS | CAR | CAQ | 112.1° | 109.5° |
| CAR | CAS | H3 | 109.6° | 109.5° |
| CAR | CAS | H4 | 109.6° | 109.4° |
| CAS | CAR | H5 | 108.8° | 109.5° |
| CAS | CAR | H6 | 108.8° | 109.4° |
| CAL | CAM | OAO | 118.1° | 120.0° |
| CAL | CAM | NAN | 118.1° | 120.0° |
| CAM | CAL | H13 | 110.7° | 109.5° |
| CAM | CAL | H14 | 110.7° | 109.5° |
| OAO | CAM | NAN | 123.7° | 120.0° |
| CAA | CAB | CAC | 121.5° | 119.9° |
| CAB | CAA | CAF | 118.1° | 120.0° |
| CAB | CAA | H15 | 120.9° | 120.0° |
| CAB | CAC | PAG | 117.5° | 120.1° |
| CAB | CAC | CAD | 121.9° | 119.9° |
| CAA | CAF | CAE | 119.2° | 120.0° |
| CAF | CAA | H15 | 121.0° | 120.0° |
| CAA | CAF | H16 | 120.4° | 120.0° |
| CAM | NAN | CAP | 122.8° | 120.0° |
| CAM | NAN | H12 | 118.6° | 120.0° |
| CAC | PAG | OAI | 105.1° | 109.5° |
| CAC | PAG | OAJ | 109.2° | 109.4° |
| PAG | CAC | CAD | 120.2° | 120.0° |
| OAI | PAG | OAJ | 110.2° | 109.5° |
| PAG | OAI | H19 | 109.5° | 114.0° |
| PAG | OAJ | H20 | 109.5° | 114.0° |
| CAF | CAE | CAD | 122.9° | 120.1° |
| CAE | CAF | H16 | 120.4° | 120.0° |
| CAF | CAE | H17 | 118.6° | 120.0° |
| CAC | CAD | CAE | 116.0° | 120.0° |
| CAC | CAD | H18 | 122.0° | 120.0° |
| NAN | CAP | CAU | 109.2° | 109.5° |
| NAN | CAP | H11 | 109.9° | 109.5° |
| CAP | NAN | H12 | 118.6° | 120.0° |
| CAD | CAE | H17 | 118.5° | 119.9° |
| CAE | CAD | H18 | 122.0° | 120.0° |
| CAP | CAU | CAQ | 114.9° | 109.5° |
| CAP | CAU | H9 | 108.1° | 109.4° |
| CAP | CAU | H10 | 108.1° | 109.5° |
| CAU | CAP | H11 | 109.2° | 109.5° |
| CAR | CAQ | CAU | 110.7° | 109.5° |
| CAQ | CAR | H5 | 108.8° | 109.4° |
| CAQ | CAR | H6 | 108.8° | 109.5° |
| CAR | CAQ | H7 | 109.2° | 109.5° |
| CAR | CAQ | H8 | 109.2° | 109.5° |
| CAU | CAQ | H7 | 109.2° | 109.5° |
| CAU | CAQ | H8 | 109.2° | 109.5° |
| CAQ | CAU | H9 | 108.1° | 109.5° |
| CAQ | CAU | H10 | 108.1° | 109.5° |
| H1 | CAT | H2 | 109.5° | 109.5° |
| H3 | CAS | H4 | 109.5° | 109.5° |
| H5 | CAR | H6 | 109.5° | 109.5° |
| H7 | CAQ | H8 | 109.4° | 109.4° |
| H9 | CAU | H10 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | PAG | CAC | CAB | 62.1° | 30.0° |
| OAH | PAG | CAC | OAI | 119.6° | 120.0° |
| OAH | PAG | CAC | OAJ | 122.2° | 120.0° |
| OAH | PAG | OAI | OAJ | 124.1° | 120.1° |
| OAH | PAG | CAC | CAD | 110.2° | 150.3° |
| OAH | PAG | OAI | H19 | 0.0° | 180.0° |
| OAH | PAG | OAJ | H20 | 0.0° | 60.0° |
| CAS | CAT | CAP | H1 | 119.6° | 120.0° |
| CAS | CAT | CAP | H2 | 119.6° | 120.0° |
| CAT | CAS | CAR | H3 | 119.9° | 120.0° |
| CAT | CAS | CAR | H4 | 119.9° | 120.0° |
| CAS | CAT | CAP | NAN | 179.7° | 180.0° |
| CAS | CAT | CAP | CAU | 59.9° | 60.0° |
| CAT | CAS | CAR | CAQ | 60.9° | 60.0° |
| CAS | CAT | H1 | H2 | 121.1° | 120.0° |
| CAT | CAS | H3 | H4 | 120.2° | 120.0° |
| CAT | CAS | CAR | H5 | 59.5° | 60.0° |
| CAT | CAS | CAR | H6 | 178.7° | 180.0° |
| CAS | CAT | CAP | H11 | 60.7° | 60.0° |
| CAP | CAT | CAS | CAR | 64.2° | 60.0° |
| CAT | CAP | NAN | CAM | 110.6° | 155.0° |
| CAT | CAP | NAN | CAU | 121.0° | 120.0° |
| CAT | CAP | NAN | H11 | 119.2° | 120.0° |
| CAT | CAP | CAU | H11 | 120.7° | 120.0° |
| CAT | CAP | CAU | CAQ | 52.7° | 60.0° |
| CAP | CAT | H1 | H2 | 121.1° | 120.0° |
| CAP | CAT | CAS | H3 | 175.8° | 180.0° |
| CAP | CAT | CAS | H4 | 55.7° | 59.9° |
| CAT | CAP | CAU | H9 | 173.5° | 60.0° |
| CAT | CAP | CAU | H10 | 68.1° | 180.0° |
| CAT | CAP | NAN | H12 | 69.4° | 25.0° |
| OAK | CAL | CAM | H13 | 119.2° | 120.0° |
| OAK | CAL | CAM | H14 | 119.2° | 120.0° |
| OAK | CAL | CAM | OAO | 163.3° | 0.0° |
| CAL | OAK | CAB | CAA | 20.6° | 0.0° |
| CAL | OAK | CAB | CAC | 153.7° | 179.7° |
| OAK | CAL | CAM | NAN | 19.9° | 180.0° |
| OAK | CAL | H13 | H14 | 122.3° | 120.0° |
| CAB | OAK | CAL | CAM | 159.0° | 180.0° |
| OAK | CAB | CAA | CAC | 174.2° | 179.7° |
| OAK | CAB | CAA | CAF | 179.3° | 180.0° |
| OAK | CAB | CAC | PAG | 5.9° | 0.0° |
| OAK | CAB | CAC | CAD | 178.0° | 179.7° |
| CAB | OAK | CAL | H13 | 81.8° | 60.0° |
| CAB | OAK | CAL | H14 | 39.8° | 60.0° |
| OAK | CAB | CAA | H15 | 0.7° | 0.0° |
| CAS | CAR | CAQ | H5 | 120.4° | 120.0° |
| CAS | CAR | CAQ | H6 | 120.4° | 120.0° |
| CAS | CAR | CAQ | CAU | 50.4° | 60.0° |
| CAR | CAS | CAT | H1 | 176.2° | 180.0° |
| CAR | CAS | CAT | H2 | 55.4° | 60.0° |
| CAR | CAS | H3 | H4 | 120.2° | 120.0° |
| CAS | CAR | H5 | H6 | 118.8° | 120.0° |
| CAS | CAR | CAQ | H7 | 170.6° | 180.0° |
| CAS | CAR | CAQ | H8 | 69.8° | 60.0° |
| CAL | CAM | OAO | NAN | 176.6° | 180.0° |
| CAL | CAM | NAN | CAP | 176.1° | 180.0° |
| CAL | CAM | NAN | H12 | 3.9° | 0.0° |
| CAM | CAL | H13 | H14 | 122.3° | 120.0° |
| OAO | CAM | NAN | CAP | 0.4° | 0.0° |
| OAO | CAM | NAN | H12 | 179.6° | 180.0° |
| OAO | CAM | CAL | H13 | 44.1° | 120.0° |
| OAO | CAM | CAL | H14 | 77.4° | 120.0° |
| CAB | CAA | CAF | H15 | 180.0° | 180.0° |
| CAA | CAB | CAC | PAG | 180.0° | 179.7° |
| CAB | CAA | CAF | CAE | 0.9° | 0.0° |
| CAA | CAB | CAC | CAD | 7.9° | 0.6° |
| CAB | CAA | CAF | H16 | 179.1° | 180.0° |
| CAC | CAB | CAA | CAF | 5.1° | 0.3° |
| CAB | CAC | PAG | CAD | 172.3° | 179.7° |
| CAB | CAC | PAG | OAI | 178.3° | 90.0° |
| CAB | CAC | PAG | OAJ | 60.1° | 150.0° |
| CAB | CAC | CAD | CAE | 5.9° | 0.6° |
| CAC | CAB | CAA | H15 | 174.9° | 179.7° |
| CAB | CAC | CAD | H18 | 174.1° | 179.7° |
| CAA | CAF | CAE | H16 | 180.0° | 180.0° |
| CAA | CAF | CAE | CAD | 0.8° | 0.0° |
| CAA | CAF | CAE | H17 | 179.3° | 180.0° |
| CAM | NAN | CAP | H12 | 180.0° | 180.0° |
| CAM | NAN | CAP | CAU | 128.4° | 85.0° |
| CAM | NAN | CAP | H11 | 8.6° | 35.0° |
| NAN | CAM | CAL | H13 | 139.1° | 60.0° |
| NAN | CAM | CAL | H14 | 99.3° | 60.0° |
| CAC | PAG | OAI | OAJ | 117.5° | 120.0° |
| PAG | CAC | CAD | CAE | 177.8° | 179.7° |
| PAG | CAC | CAD | H18 | 2.2° | 0.1° |
| CAC | PAG | OAI | H19 | 118.5° | 60.0° |
| CAC | PAG | OAJ | H20 | 121.0° | 180.0° |
| OAI | PAG | CAC | CAD | 9.5° | 89.7° |
| OAI | PAG | OAJ | H20 | 124.0° | 60.1° |
| OAJ | PAG | CAC | CAD | 127.7° | 30.3° |
| OAJ | PAG | OAI | H19 | 124.0° | 60.0° |
| CAF | CAE | CAD | CAC | 1.6° | 0.3° |
| CAF | CAE | CAD | H17 | 180.0° | 180.0° |
| CAE | CAF | CAA | H15 | 179.1° | 180.0° |
| CAF | CAE | CAD | H18 | 178.4° | 180.0° |
| CAC | CAD | CAE | H18 | 180.0° | 179.7° |
| CAC | CAD | CAE | H17 | 178.3° | 179.7° |
| NAN | CAP | CAU | H11 | 120.2° | 120.0° |
| NAN | CAP | CAU | CAQ | 171.8° | 180.0° |
| NAN | CAP | CAT | H1 | 60.7° | 60.0° |
| NAN | CAP | CAT | H2 | 60.1° | 60.0° |
| NAN | CAP | CAU | H9 | 67.4° | 60.0° |
| NAN | CAP | CAU | H10 | 51.0° | 60.0° |
| CAD | CAE | CAF | H16 | 179.2° | 180.0° |
| CAP | CAU | CAQ | CAR | 46.5° | 60.0° |
| CAP | CAU | CAQ | H9 | 120.8° | 120.0° |
| CAP | CAU | CAQ | H10 | 120.8° | 120.0° |
| CAU | CAP | CAT | H1 | 179.5° | 180.0° |
| CAU | CAP | CAT | H2 | 59.7° | 60.0° |
| CAP | CAU | CAQ | H7 | 166.7° | 180.0° |
| CAP | CAU | CAQ | H8 | 73.7° | 60.0° |
| CAP | CAU | H9 | H10 | 117.5° | 120.0° |
| CAU | CAP | NAN | H12 | 51.6° | 95.0° |
| CAR | CAQ | CAU | H7 | 120.2° | 120.0° |
| CAR | CAQ | CAU | H8 | 120.2° | 120.0° |
| CAQ | CAR | CAS | H3 | 179.2° | 180.0° |
| CAQ | CAR | CAS | H4 | 59.1° | 60.0° |
| CAQ | CAR | H5 | H6 | 118.8° | 120.0° |
| CAR | CAQ | H7 | H8 | 119.4° | 120.0° |
| CAR | CAQ | CAU | H9 | 167.3° | 60.0° |
| CAR | CAQ | CAU | H10 | 74.3° | 180.0° |
| CAU | CAQ | CAR | H5 | 70.0° | 60.0° |
| CAU | CAQ | CAR | H6 | 170.8° | 180.0° |
| CAU | CAQ | H7 | H8 | 119.4° | 120.0° |
| CAQ | CAU | H9 | H10 | 117.5° | 120.1° |
| CAQ | CAU | CAP | H11 | 67.9° | 60.0° |
| H1 | CAT | CAS | H3 | 56.2° | 60.0° |
| H1 | CAT | CAS | H4 | 63.9° | 60.0° |
| H1 | CAT | CAP | H11 | 58.9° | 60.0° |
| H2 | CAT | CAS | H3 | 64.6° | 60.0° |
| H2 | CAT | CAS | H4 | 175.3° | 179.9° |
| H2 | CAT | CAP | H11 | 179.7° | 180.0° |
| H3 | CAS | CAR | H5 | 60.4° | 60.0° |
| H3 | CAS | CAR | H6 | 58.8° | 60.0° |
| H4 | CAS | CAR | H5 | 179.5° | 179.9° |
| H4 | CAS | CAR | H6 | 61.3° | 60.0° |
| H5 | CAR | CAQ | H7 | 50.2° | 60.1° |
| H5 | CAR | CAQ | H8 | 169.8° | 180.0° |
| H6 | CAR | CAQ | H7 | 69.0° | 60.0° |
| H6 | CAR | CAQ | H8 | 50.6° | 60.0° |
| H7 | CAQ | CAU | H9 | 72.5° | 60.1° |
| H7 | CAQ | CAU | H10 | 45.9° | 60.0° |
| H8 | CAQ | CAU | H9 | 47.1° | 180.0° |
| H8 | CAQ | CAU | H10 | 165.5° | 60.0° |
| H9 | CAU | CAP | H11 | 52.8° | 180.0° |
| H10 | CAU | CAP | H11 | 171.2° | 60.0° |
| H11 | CAP | NAN | H12 | 171.4° | 145.0° |
| H15 | CAA | CAF | H16 | 0.8° | 0.0° |
| H16 | CAF | CAE | H17 | 0.8° | 0.0° |
| H17 | CAE | CAD | H18 | 1.7° | 0.1° |
