D87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAP | sing | 1.53Å | 1.50Å | |
| CAP | CAO | sing | 1.53Å | 1.52Å | |
| CAO | CAN | sing | 1.53Å | 1.50Å | |
| CAN | CAL | sing | 1.51Å | 1.51Å | |
| CAM | CAL | doub | 1.35Å | 1.41Å | Aromatic |
| CAM | CAJ | sing | 1.46Å | 1.44Å | Aromatic |
| CAL | OAK | sing | 1.34Å | 1.37Å | Aromatic |
| CAD | CAF | doub | 1.37Å | 1.40Å | Aromatic |
| CAD | CAB | sing | 1.40Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAB | doub | 1.46Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.40Å | 1.35Å | Aromatic |
| CAB | CAA | sing | 1.42Å | 1.38Å | Aromatic |
| OAK | CAH | sing | 1.35Å | 1.34Å | Aromatic |
| CAE | CAC | doub | 1.36Å | 1.36Å | Aromatic |
| CAH | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAA | CAC | sing | 1.40Å | 1.42Å | Aromatic |
| CAA | NAI | doub | 1.34Å | 1.37Å | Aromatic |
| CAG | NAI | sing | 1.31Å | 1.33Å | Aromatic |
| CAG | NAR | sing | 1.39Å | 1.30Å | |
| CAQ | H1 | sing | 1.09Å | 1.10Å | |
| CAQ | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| NAR | H15 | sing | 0.97Å | 1.00Å | |
| NAR | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAP | CAO | 118.6° | 109.4° |
| CAP | CAQ | H1 | 109.5° | 109.5° |
| CAP | CAQ | H2 | 109.5° | 109.5° |
| CAP | CAQ | H3 | 109.5° | 109.5° |
| CAQ | CAP | H4 | 107.1° | 109.4° |
| CAQ | CAP | H5 | 107.1° | 109.5° |
| CAP | CAO | CAN | 104.2° | 109.4° |
| CAO | CAP | H4 | 107.1° | 109.5° |
| CAO | CAP | H5 | 107.2° | 109.5° |
| CAP | CAO | H6 | 110.8° | 109.5° |
| CAP | CAO | H7 | 110.8° | 109.5° |
| CAO | CAN | CAL | 106.2° | 109.5° |
| CAN | CAO | H6 | 110.8° | 109.4° |
| CAN | CAO | H7 | 110.8° | 109.5° |
| CAO | CAN | H8 | 110.3° | 109.4° |
| CAO | CAN | H9 | 110.3° | 109.5° |
| CAN | CAL | CAM | 130.7° | 125.1° |
| CAN | CAL | OAK | 122.3° | 125.0° |
| CAL | CAN | H8 | 110.3° | 109.5° |
| CAL | CAN | H9 | 110.3° | 109.5° |
| CAL | CAM | CAJ | 106.5° | 106.1° |
| CAM | CAL | OAK | 106.9° | 109.9° |
| CAL | CAM | H10 | 126.7° | 127.0° |
| CAM | CAJ | CAB | 135.3° | 135.8° |
| CAM | CAJ | CAH | 105.8° | 105.9° |
| CAJ | CAM | H10 | 126.8° | 126.9° |
| CAL | OAK | CAH | 109.1° | 110.9° |
| CAF | CAD | CAB | 118.3° | 119.7° |
| CAD | CAF | CAE | 122.6° | 120.7° |
| CAF | CAD | H11 | 120.8° | 120.1° |
| CAD | CAF | H12 | 118.7° | 119.7° |
| CAD | CAB | CAJ | 121.9° | 122.1° |
| CAD | CAB | CAA | 118.1° | 119.8° |
| CAB | CAD | H11 | 120.8° | 120.2° |
| CAF | CAE | CAC | 120.2° | 121.0° |
| CAE | CAF | H12 | 118.7° | 119.6° |
| CAF | CAE | H13 | 119.9° | 119.5° |
| CAB | CAJ | CAH | 118.6° | 118.2° |
| CAJ | CAB | CAA | 119.8° | 118.1° |
| CAJ | CAH | OAK | 111.4° | 107.2° |
| CAJ | CAH | CAG | 120.6° | 118.8° |
| CAB | CAA | CAC | 123.7° | 118.9° |
| CAB | CAA | NAI | 120.1° | 120.0° |
| OAK | CAH | CAG | 127.9° | 134.0° |
| CAE | CAC | CAA | 116.8° | 119.9° |
| CAC | CAE | H13 | 119.9° | 119.5° |
| CAE | CAC | H14 | 121.6° | 120.1° |
| CAH | CAG | NAI | 120.9° | 122.0° |
| CAH | CAG | NAR | 119.1° | 119.1° |
| CAC | CAA | NAI | 115.9° | 121.1° |
| CAA | CAC | H14 | 121.6° | 120.0° |
| CAA | NAI | CAG | 119.6° | 122.9° |
| NAI | CAG | NAR | 119.8° | 119.0° |
| CAG | NAR | H15 | 109.5° | 120.0° |
| CAG | NAR | H16 | 109.5° | 120.1° |
| H1 | CAQ | H2 | 109.5° | 109.4° |
| H1 | CAQ | H3 | 109.4° | 109.4° |
| H2 | CAQ | H3 | 109.4° | 109.4° |
| H4 | CAP | H5 | 109.5° | 109.5° |
| H6 | CAO | H7 | 109.5° | 109.5° |
| H8 | CAN | H9 | 109.5° | 109.5° |
| H15 | NAR | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAP | CAO | H4 | 121.3° | 119.9° |
| CAQ | CAP | CAO | H5 | 121.3° | 120.0° |
| CAQ | CAP | CAO | CAN | 141.8° | 180.0° |
| CAP | CAQ | H1 | H2 | 120.0° | 120.1° |
| CAP | CAQ | H1 | H3 | 120.0° | 120.0° |
| CAP | CAQ | H2 | H3 | 120.0° | 120.0° |
| CAQ | CAP | H4 | H5 | 115.9° | 120.0° |
| CAQ | CAP | CAO | H6 | 22.6° | 60.1° |
| CAQ | CAP | CAO | H7 | 99.0° | 60.0° |
| CAP | CAO | CAN | H6 | 119.2° | 119.9° |
| CAP | CAO | CAN | H7 | 119.2° | 120.0° |
| CAP | CAO | CAN | CAL | 71.9° | 180.0° |
| CAO | CAP | CAQ | H1 | 180.0° | 180.0° |
| CAO | CAP | CAQ | H2 | 60.0° | 60.0° |
| CAO | CAP | CAQ | H3 | 60.0° | 60.0° |
| CAO | CAP | H4 | H5 | 115.9° | 120.1° |
| CAP | CAO | H6 | H7 | 122.4° | 120.1° |
| CAP | CAO | CAN | H8 | 168.6° | 60.1° |
| CAP | CAO | CAN | H9 | 47.5° | 60.0° |
| CAO | CAN | CAL | H8 | 119.5° | 119.9° |
| CAO | CAN | CAL | H9 | 119.5° | 120.0° |
| CAO | CAN | CAL | CAM | 120.3° | 90.3° |
| CAO | CAN | CAL | OAK | 55.4° | 90.1° |
| CAN | CAO | CAP | H4 | 96.9° | 60.1° |
| CAN | CAO | CAP | H5 | 20.5° | 60.0° |
| CAN | CAO | H6 | H7 | 122.5° | 120.0° |
| CAO | CAN | H8 | H9 | 121.5° | 120.1° |
| CAN | CAL | CAM | OAK | 176.2° | 179.7° |
| CAN | CAL | CAM | CAJ | 178.8° | 180.0° |
| CAN | CAL | OAK | CAH | 179.6° | 180.0° |
| CAL | CAN | CAO | H6 | 47.2° | 60.1° |
| CAL | CAN | CAO | H7 | 168.9° | 60.0° |
| CAL | CAN | H8 | H9 | 121.5° | 120.0° |
| CAN | CAL | CAM | H10 | 1.2° | 0.0° |
| CAL | CAM | CAJ | H10 | 180.0° | 180.0° |
| CAL | CAM | CAJ | CAB | 178.1° | 179.9° |
| CAL | CAM | CAJ | CAH | 4.4° | 0.1° |
| CAM | CAL | OAK | CAH | 3.8° | 0.3° |
| CAM | CAL | CAN | H8 | 120.2° | 29.7° |
| CAM | CAL | CAN | H9 | 0.9° | 149.7° |
| CAJ | CAM | CAL | OAK | 5.0° | 0.3° |
| CAM | CAJ | CAB | CAD | 7.2° | 0.1° |
| CAM | CAJ | CAB | CAH | 173.1° | 179.9° |
| CAM | CAJ | CAB | CAA | 177.6° | 179.9° |
| CAM | CAJ | CAH | OAK | 2.1° | 0.0° |
| CAM | CAJ | CAH | CAG | 179.1° | 179.9° |
| CAL | OAK | CAH | CAJ | 1.0° | 0.2° |
| CAL | OAK | CAH | CAG | 177.6° | 180.0° |
| OAK | CAL | CAN | H8 | 64.1° | 150.0° |
| OAK | CAL | CAN | H9 | 174.8° | 30.0° |
| OAK | CAL | CAM | H10 | 175.0° | 179.7° |
| CAF | CAD | CAB | H11 | 180.0° | 179.9° |
| CAD | CAF | CAE | H12 | 180.0° | 180.0° |
| CAF | CAD | CAB | CAJ | 179.7° | 180.0° |
| CAF | CAD | CAB | CAA | 5.1° | 0.0° |
| CAD | CAF | CAE | CAC | 0.3° | 0.0° |
| CAD | CAF | CAE | H13 | 179.8° | 180.0° |
| CAB | CAD | CAF | CAE | 2.0° | 0.0° |
| CAD | CAB | CAJ | CAA | 175.2° | 180.0° |
| CAD | CAB | CAJ | CAH | 179.8° | 179.8° |
| CAD | CAB | CAA | CAC | 6.9° | 0.1° |
| CAD | CAB | CAA | NAI | 179.8° | 179.9° |
| CAB | CAD | CAF | H12 | 178.0° | 180.0° |
| CAF | CAE | CAC | H13 | 180.0° | 180.0° |
| CAF | CAE | CAC | CAA | 1.7° | 0.0° |
| CAE | CAF | CAD | H11 | 178.0° | 179.9° |
| CAF | CAE | CAC | H14 | 178.3° | 179.9° |
| CAB | CAJ | CAH | OAK | 177.1° | 179.9° |
| CAB | CAJ | CAH | CAG | 4.2° | 0.1° |
| CAJ | CAB | CAA | CAC | 177.7° | 180.0° |
| CAJ | CAB | CAA | NAI | 4.8° | 0.0° |
| CAB | CAJ | CAM | H10 | 1.9° | 0.1° |
| CAJ | CAB | CAD | H11 | 0.4° | 0.1° |
| CAH | CAJ | CAB | CAA | 4.5° | 0.2° |
| CAJ | CAH | OAK | CAG | 178.6° | 179.8° |
| CAJ | CAH | CAG | NAI | 4.1° | 0.4° |
| CAJ | CAH | CAG | NAR | 178.8° | 179.8° |
| CAH | CAJ | CAM | H10 | 175.6° | 179.9° |
| CAB | CAA | CAC | CAE | 5.2° | 0.0° |
| CAB | CAA | CAC | NAI | 173.2° | 180.0° |
| CAB | CAA | NAI | CAG | 4.6° | 0.3° |
| CAA | CAB | CAD | H11 | 174.9° | 180.0° |
| CAB | CAA | CAC | H14 | 174.8° | 180.0° |
| OAK | CAH | CAG | NAI | 177.4° | 179.8° |
| OAK | CAH | CAG | NAR | 2.7° | 0.0° |
| CAE | CAC | CAA | H14 | 180.0° | 179.9° |
| CAE | CAC | CAA | NAI | 178.4° | 179.9° |
| CAC | CAE | CAF | H12 | 179.7° | 180.0° |
| CAH | CAG | NAI | CAA | 4.3° | 0.6° |
| CAH | CAG | NAI | NAR | 174.6° | 179.8° |
| CAH | CAG | NAR | H15 | 174.7° | 0.0° |
| CAH | CAG | NAR | H16 | 54.7° | 180.0° |
| CAC | CAA | NAI | CAG | 178.1° | 179.7° |
| CAA | CAC | CAE | H13 | 178.3° | 180.0° |
| CAA | NAI | CAG | NAR | 178.9° | 179.7° |
| NAI | CAA | CAC | H14 | 1.6° | 0.0° |
| NAI | CAG | NAR | H15 | 0.0° | 179.8° |
| NAI | CAG | NAR | H16 | 120.0° | 0.2° |
| CAG | NAR | H15 | H16 | 120.0° | 180.0° |
| H1 | CAQ | H2 | H3 | 120.0° | 119.9° |
| H1 | CAQ | CAP | H4 | 58.7° | 60.0° |
| H1 | CAQ | CAP | H5 | 58.7° | 60.0° |
| H2 | CAQ | CAP | H4 | 61.3° | 60.0° |
| H2 | CAQ | CAP | H5 | 178.7° | 180.0° |
| H3 | CAQ | CAP | H4 | 178.7° | 180.0° |
| H3 | CAQ | CAP | H5 | 61.3° | 60.0° |
| H4 | CAP | CAO | H6 | 143.9° | NaN° |
| H4 | CAP | CAO | H7 | 22.3° | 59.9° |
| H5 | CAP | CAO | H6 | 98.7° | 60.0° |
| H5 | CAP | CAO | H7 | 139.7° | 180.0° |
| H6 | CAO | CAN | H8 | 72.3° | 180.0° |
| H6 | CAO | CAN | H9 | 166.7° | 60.0° |
| H7 | CAO | CAN | H8 | 49.4° | 60.0° |
| H7 | CAO | CAN | H9 | 71.6° | 180.0° |
| H11 | CAD | CAF | H12 | 2.0° | 0.1° |
| H12 | CAF | CAE | H13 | 0.2° | 0.0° |
| H13 | CAE | CAC | H14 | 1.7° | 0.0° |
