75D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAP | sing | 1.53Å | 1.51Å | |
| CAB | CAP | sing | 1.53Å | 1.55Å | |
| CAP | CAL | sing | 1.51Å | 1.55Å | |
| CAL | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| CAJ | CAM | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CAN | doub | 1.38Å | 1.37Å | Aromatic |
| CAD | CAQ | sing | 1.53Å | 1.51Å | |
| CAM | CAQ | sing | 1.51Å | 1.54Å | |
| CAM | CAO | doub | 1.38Å | 1.43Å | Aromatic |
| CAC | CAQ | sing | 1.53Å | 1.52Å | |
| CAN | CAO | sing | 1.38Å | 1.44Å | Aromatic |
| CAN | CAR | sing | 1.51Å | 1.53Å | |
| CAE | CAR | sing | 1.53Å | 1.55Å | |
| CAO | SAS | sing | 1.76Å | 1.81Å | |
| CAR | CAF | sing | 1.53Å | 1.53Å | |
| SAS | OAI | doub | 1.42Å | 1.50Å | |
| SAS | OAG | doub | 1.42Å | 1.47Å | |
| SAS | OAH | sing | 1.52Å | 1.49Å | |
| CAQ | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAD | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.08Å | 1.08Å | |
| CAR | H17 | sing | 1.09Å | 1.10Å | |
| CAF | H18 | sing | 1.09Å | 1.10Å | |
| CAF | H19 | sing | 1.09Å | 1.10Å | |
| CAF | H20 | sing | 1.09Å | 1.10Å | |
| CAE | H21 | sing | 1.09Å | 1.10Å | |
| CAE | H22 | sing | 1.09Å | 1.10Å | |
| CAE | H23 | sing | 1.09Å | 1.10Å | |
| OAH | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAP | CAB | 114.2° | 109.5° |
| CAA | CAP | CAL | 113.8° | 109.4° |
| CAA | CAP | H9 | 104.7° | 109.5° |
| CAP | CAA | H13 | 109.5° | 109.5° |
| CAP | CAA | H14 | 109.4° | 109.5° |
| CAP | CAA | H15 | 109.5° | 109.5° |
| CAB | CAP | CAL | 113.8° | 109.5° |
| CAB | CAP | H9 | 104.4° | 109.5° |
| CAP | CAB | H10 | 109.5° | 109.5° |
| CAP | CAB | H11 | 109.5° | 109.5° |
| CAP | CAB | H12 | 109.5° | 109.5° |
| CAP | CAL | CAJ | 120.4° | 120.0° |
| CAP | CAL | CAK | 120.0° | 120.0° |
| CAL | CAP | H9 | 104.4° | 109.5° |
| CAJ | CAL | CAK | 119.5° | 120.0° |
| CAL | CAJ | CAM | 120.7° | 120.0° |
| CAL | CAJ | H8 | 119.7° | 120.0° |
| CAL | CAK | CAN | 121.0° | 120.0° |
| CAL | CAK | H16 | 119.5° | 120.0° |
| CAJ | CAM | CAQ | 115.8° | 120.0° |
| CAJ | CAM | CAO | 120.9° | 120.0° |
| CAM | CAJ | H8 | 119.7° | 119.9° |
| CAK | CAN | CAO | 119.9° | 120.0° |
| CAK | CAN | CAR | 114.4° | 120.0° |
| CAN | CAK | H16 | 119.5° | 120.0° |
| CAD | CAQ | CAM | 112.9° | 109.5° |
| CAD | CAQ | CAC | 114.3° | 109.5° |
| CAD | CAQ | H1 | 105.1° | 109.5° |
| CAQ | CAD | H2 | 109.5° | 109.5° |
| CAQ | CAD | H3 | 109.5° | 109.5° |
| CAQ | CAD | H4 | 109.4° | 109.4° |
| CAQ | CAM | CAO | 123.3° | 120.0° |
| CAM | CAQ | CAC | 113.4° | 109.4° |
| CAM | CAQ | H1 | 104.9° | 109.4° |
| CAM | CAO | CAN | 118.0° | 120.0° |
| CAM | CAO | SAS | 118.0° | 120.0° |
| CAC | CAQ | H1 | 105.1° | 109.5° |
| CAQ | CAC | H5 | 109.5° | 109.5° |
| CAQ | CAC | H6 | 109.4° | 109.4° |
| CAQ | CAC | H7 | 109.5° | 109.5° |
| CAO | CAN | CAR | 125.7° | 120.0° |
| CAN | CAO | SAS | 123.9° | 120.0° |
| CAN | CAR | CAE | 112.7° | 109.5° |
| CAN | CAR | CAF | 112.5° | 109.5° |
| CAN | CAR | H17 | 106.3° | 109.5° |
| CAE | CAR | CAF | 112.1° | 109.5° |
| CAE | CAR | H17 | 106.1° | 109.5° |
| CAR | CAE | H21 | 109.5° | 109.4° |
| CAR | CAE | H22 | 109.5° | 109.5° |
| CAR | CAE | H23 | 109.5° | 109.5° |
| CAO | SAS | OAI | 112.9° | 106.4° |
| CAO | SAS | OAG | 106.1° | 106.4° |
| CAO | SAS | OAH | 112.8° | 107.2° |
| CAF | CAR | H17 | 106.4° | 109.4° |
| CAR | CAF | H18 | 109.5° | 109.5° |
| CAR | CAF | H19 | 109.5° | 109.5° |
| CAR | CAF | H20 | 109.5° | 109.4° |
| OAI | SAS | OAG | 107.6° | 123.2° |
| OAI | SAS | OAH | 108.0° | 106.4° |
| OAG | SAS | OAH | 109.2° | 106.5° |
| SAS | OAH | H24 | 109.5° | 114.0° |
| H2 | CAD | H3 | 109.4° | 109.5° |
| H2 | CAD | H4 | 109.5° | 109.4° |
| H3 | CAD | H4 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
| H5 | CAC | H7 | 109.4° | 109.5° |
| H6 | CAC | H7 | 109.5° | 109.5° |
| H10 | CAB | H11 | 109.5° | 109.4° |
| H10 | CAB | H12 | 109.4° | 109.5° |
| H11 | CAB | H12 | 109.5° | 109.5° |
| H13 | CAA | H14 | 109.5° | 109.4° |
| H13 | CAA | H15 | 109.5° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.5° |
| H18 | CAF | H19 | 109.4° | 109.5° |
| H18 | CAF | H20 | 109.5° | 109.5° |
| H19 | CAF | H20 | 109.5° | 109.5° |
| H21 | CAE | H22 | 109.4° | 109.5° |
| H21 | CAE | H23 | 109.5° | 109.5° |
| H22 | CAE | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAP | CAB | CAL | 133.0° | 120.0° |
| CAA | CAP | CAB | H9 | 113.8° | 120.0° |
| CAA | CAP | CAL | H9 | 113.6° | 120.0° |
| CAA | CAP | CAL | CAJ | 22.4° | 120.0° |
| CAA | CAP | CAL | CAK | 157.9° | 60.0° |
| CAA | CAP | CAB | H10 | 180.0° | 59.9° |
| CAA | CAP | CAB | H11 | 60.0° | 60.0° |
| CAA | CAP | CAB | H12 | 60.0° | 180.0° |
| CAP | CAA | H13 | H14 | 120.0° | 120.0° |
| CAP | CAA | H13 | H15 | 120.0° | 120.0° |
| CAP | CAA | H14 | H15 | 120.0° | 120.1° |
| CAB | CAP | CAL | H9 | 113.2° | 120.0° |
| CAB | CAP | CAL | CAJ | 155.6° | 120.0° |
| CAB | CAP | CAL | CAK | 24.7° | 59.9° |
| CAP | CAB | H10 | H11 | 120.0° | 119.9° |
| CAP | CAB | H10 | H12 | 120.0° | 120.0° |
| CAP | CAB | H11 | H12 | 120.0° | 120.0° |
| CAB | CAP | CAA | H13 | 180.0° | 180.0° |
| CAB | CAP | CAA | H14 | 60.0° | 60.0° |
| CAB | CAP | CAA | H15 | 60.0° | 60.0° |
| CAP | CAL | CAJ | CAK | 179.7° | 179.9° |
| CAP | CAL | CAJ | CAM | 179.6° | 180.0° |
| CAP | CAL | CAK | CAN | 179.8° | 179.7° |
| CAP | CAL | CAJ | H8 | 0.4° | 0.0° |
| CAL | CAP | CAB | H10 | 47.0° | 60.0° |
| CAL | CAP | CAB | H11 | 167.0° | 180.0° |
| CAL | CAP | CAB | H12 | 73.0° | 60.0° |
| CAL | CAP | CAA | H13 | 47.0° | 60.1° |
| CAL | CAP | CAA | H14 | 73.0° | 180.0° |
| CAL | CAP | CAA | H15 | 167.0° | 59.9° |
| CAP | CAL | CAK | H16 | 0.2° | 0.1° |
| CAL | CAJ | CAM | H8 | 180.0° | 180.0° |
| CAJ | CAL | CAK | CAN | 0.1° | 0.2° |
| CAL | CAJ | CAM | CAQ | 180.0° | 180.0° |
| CAL | CAJ | CAM | CAO | 0.7° | 0.0° |
| CAJ | CAL | CAP | H9 | 91.2° | 0.0° |
| CAJ | CAL | CAK | H16 | 179.9° | 180.0° |
| CAK | CAL | CAJ | CAM | 0.1° | 0.0° |
| CAL | CAK | CAN | H16 | 180.0° | 179.7° |
| CAL | CAK | CAN | CAO | 0.4° | 0.5° |
| CAL | CAK | CAN | CAR | 179.9° | 180.0° |
| CAK | CAL | CAJ | H8 | 179.9° | 180.0° |
| CAK | CAL | CAP | H9 | 88.5° | 180.0° |
| CAJ | CAM | CAQ | CAD | 64.5° | 67.9° |
| CAJ | CAM | CAQ | CAO | 179.3° | 180.0° |
| CAJ | CAM | CAQ | CAC | 67.5° | 52.1° |
| CAJ | CAM | CAO | CAN | 1.2° | 0.2° |
| CAJ | CAM | CAO | SAS | 179.0° | 180.0° |
| CAJ | CAM | CAQ | H1 | 178.4° | 172.1° |
| CAK | CAN | CAO | CAM | 1.0° | 0.5° |
| CAK | CAN | CAO | CAR | 179.6° | 179.5° |
| CAK | CAN | CAR | CAE | 39.0° | 67.5° |
| CAK | CAN | CAO | SAS | 178.7° | 179.7° |
| CAK | CAN | CAR | CAF | 89.1° | 52.5° |
| CAK | CAN | CAR | H17 | 154.8° | 172.4° |
| CAD | CAQ | CAM | CAC | 132.0° | 120.0° |
| CAD | CAQ | CAM | H1 | 113.9° | 120.0° |
| CAD | CAQ | CAM | CAO | 114.7° | 112.1° |
| CAD | CAQ | CAC | H1 | 114.7° | 120.1° |
| CAQ | CAD | H2 | H3 | 120.0° | 120.0° |
| CAQ | CAD | H2 | H4 | 120.0° | 119.9° |
| CAQ | CAD | H3 | H4 | 120.0° | 120.0° |
| CAD | CAQ | CAC | H5 | 180.0° | 180.0° |
| CAD | CAQ | CAC | H6 | 60.0° | 60.0° |
| CAD | CAQ | CAC | H7 | 60.0° | 60.0° |
| CAM | CAQ | CAC | H1 | 114.0° | 119.9° |
| CAQ | CAM | CAO | CAN | 179.6° | 179.7° |
| CAQ | CAM | CAO | SAS | 1.8° | 0.0° |
| CAM | CAQ | CAD | H2 | 180.0° | 60.0° |
| CAM | CAQ | CAD | H3 | 60.0° | 180.0° |
| CAM | CAQ | CAD | H4 | 60.0° | 60.0° |
| CAM | CAQ | CAC | H5 | 48.6° | 60.0° |
| CAM | CAQ | CAC | H6 | 168.7° | 180.0° |
| CAM | CAQ | CAC | H7 | 71.3° | 60.0° |
| CAQ | CAM | CAJ | H8 | 0.0° | 0.0° |
| CAO | CAM | CAQ | CAC | 113.3° | 127.9° |
| CAM | CAO | CAN | SAS | 177.7° | 179.7° |
| CAM | CAO | CAN | CAR | 179.4° | 180.0° |
| CAM | CAO | SAS | OAI | 50.3° | 98.6° |
| CAM | CAO | SAS | OAG | 67.4° | 34.3° |
| CAM | CAO | SAS | OAH | 173.1° | 148.0° |
| CAO | CAM | CAQ | H1 | 0.8° | 7.9° |
| CAO | CAM | CAJ | H8 | 179.3° | 180.0° |
| CAC | CAQ | CAD | H2 | 48.4° | 60.0° |
| CAC | CAQ | CAD | H3 | 168.4° | 60.0° |
| CAC | CAQ | CAD | H4 | 71.6° | 180.0° |
| CAQ | CAC | H5 | H6 | 120.0° | 119.9° |
| CAQ | CAC | H5 | H7 | 120.0° | 120.0° |
| CAQ | CAC | H6 | H7 | 120.0° | 120.0° |
| CAO | CAN | CAR | CAE | 140.7° | 113.0° |
| CAO | CAN | CAR | CAF | 91.3° | 127.0° |
| CAN | CAO | SAS | OAI | 132.0° | 81.7° |
| CAN | CAO | SAS | OAG | 110.3° | 145.4° |
| CAN | CAO | SAS | OAH | 9.2° | 31.8° |
| CAO | CAN | CAK | H16 | 179.6° | 179.7° |
| CAO | CAN | CAR | H17 | 24.8° | 7.0° |
| CAN | CAR | CAE | CAF | 128.2° | 120.0° |
| CAN | CAR | CAE | H17 | 116.0° | 120.0° |
| CAR | CAN | CAO | SAS | 1.7° | 0.3° |
| CAN | CAR | CAF | H17 | 116.0° | 120.0° |
| CAR | CAN | CAK | H16 | 0.1° | 0.3° |
| CAN | CAR | CAF | H18 | 180.0° | 60.0° |
| CAN | CAR | CAF | H19 | 60.0° | 180.0° |
| CAN | CAR | CAF | H20 | 60.0° | 59.9° |
| CAN | CAR | CAE | H21 | 180.0° | 60.0° |
| CAN | CAR | CAE | H22 | 60.0° | 60.0° |
| CAN | CAR | CAE | H23 | 60.0° | 180.0° |
| CAE | CAR | CAF | H17 | 115.6° | 120.0° |
| CAE | CAR | CAF | H18 | 51.7° | 60.0° |
| CAE | CAR | CAF | H19 | 171.7° | 60.0° |
| CAE | CAR | CAF | H20 | 68.3° | 180.0° |
| CAR | CAE | H21 | H22 | 120.0° | 120.0° |
| CAR | CAE | H21 | H23 | 120.0° | 120.0° |
| CAR | CAE | H22 | H23 | 120.0° | 120.0° |
| CAO | SAS | OAI | OAG | 116.8° | 122.9° |
| CAO | SAS | OAI | OAH | 125.5° | 114.1° |
| CAO | SAS | OAG | OAH | 121.9° | 114.1° |
| CAO | SAS | OAH | H24 | 117.7° | 180.0° |
| CAR | CAF | H18 | H19 | 120.0° | 120.0° |
| CAR | CAF | H18 | H20 | 120.0° | 119.9° |
| CAR | CAF | H19 | H20 | 120.0° | 120.0° |
| CAF | CAR | CAE | H21 | 51.8° | 60.0° |
| CAF | CAR | CAE | H22 | 68.2° | 180.0° |
| CAF | CAR | CAE | H23 | 171.8° | 59.9° |
| OAI | SAS | OAG | OAH | 117.0° | 123.0° |
| OAI | SAS | OAH | H24 | 116.8° | 66.5° |
| OAG | SAS | OAH | H24 | 0.0° | 66.4° |
| H1 | CAQ | CAD | H2 | 66.2° | 179.9° |
| H1 | CAQ | CAD | H3 | 53.7° | 60.0° |
| H1 | CAQ | CAD | H4 | 173.8° | 60.0° |
| H1 | CAQ | CAC | H5 | 65.3° | 60.0° |
| H1 | CAQ | CAC | H6 | 54.7° | 60.0° |
| H1 | CAQ | CAC | H7 | 174.7° | 180.0° |
| H2 | CAD | H3 | H4 | 120.0° | 120.0° |
| H5 | CAC | H6 | H7 | 120.0° | 120.0° |
| H9 | CAP | CAB | H10 | 66.2° | 179.9° |
| H9 | CAP | CAB | H11 | 53.8° | 60.0° |
| H9 | CAP | CAB | H12 | 173.8° | 60.0° |
| H9 | CAP | CAA | H13 | 66.4° | 60.0° |
| H9 | CAP | CAA | H14 | 173.6° | 60.0° |
| H9 | CAP | CAA | H15 | 53.6° | 180.0° |
| H10 | CAB | H11 | H12 | 120.0° | 120.0° |
| H13 | CAA | H14 | H15 | 120.0° | 120.0° |
| H17 | CAR | CAF | H18 | 64.0° | 180.0° |
| H17 | CAR | CAF | H19 | 56.0° | 60.0° |
| H17 | CAR | CAF | H20 | 176.0° | 60.0° |
| H17 | CAR | CAE | H21 | 64.0° | 180.0° |
| H17 | CAR | CAE | H22 | 176.0° | 60.0° |
| H17 | CAR | CAE | H23 | 56.0° | 60.0° |
| H18 | CAF | H19 | H20 | 120.0° | 120.0° |
| H21 | CAE | H22 | H23 | 120.0° | 120.0° |
