R21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CAL | sing | 1.74Å | 1.73Å | |
| OAA | SAJ | doub | 1.42Å | 1.50Å | |
| OAB | CAC | sing | 1.36Å | 1.36Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| OAF | CAP | doub | 1.21Å | 1.23Å | |
| CAG | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | SAJ | sing | 1.76Å | 1.75Å | |
| CAI | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| SAJ | NAK | sing | 1.66Å | 1.63Å | |
| SAJ | OAW | doub | 1.42Å | 1.50Å | |
| CAL | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.51Å | 1.53Å | |
| CAO | CAP | sing | 1.51Å | 1.53Å | |
| CAP | NAQ | sing | 1.35Å | 1.33Å | |
| NAQ | CAR | sing | 1.46Å | 1.47Å | |
| CAR | CAS | sing | 1.53Å | 1.53Å | |
| CAS | CAT | sing | 1.51Å | 1.53Å | |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å | |
| NAK | HNAA | sing | 0.97Å | 1.00Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| NAQ | HNAQ | sing | 0.97Å | 1.00Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CAL | CAC | 119.8° | 120.0° |
| CL | CAL | CAM | 120.3° | 120.0° |
| OAA | SAJ | CAI | 109.3° | 106.4° |
| OAA | SAJ | NAK | 109.9° | 106.4° |
| OAA | SAJ | OAW | 109.8° | 123.2° |
| OAB | CAC | CAD | 119.9° | 120.1° |
| OAB | CAC | CAL | 120.0° | 120.1° |
| CAC | OAB | HOAB | 109.5° | 114.0° |
| CAD | CAC | CAL | 120.0° | 119.9° |
| CAC | CAD | CAE | 120.0° | 120.0° |
| CAC | CAD | HAD | 120.0° | 120.0° |
| CAC | CAL | CAM | 119.9° | 119.9° |
| CAD | CAE | CAN | 120.0° | 120.0° |
| CAE | CAD | HAD | 120.0° | 120.0° |
| CAD | CAE | HAE | 120.0° | 120.0° |
| CAE | CAN | CAM | 120.0° | 120.1° |
| CAE | CAN | CAO | 119.7° | 119.9° |
| CAN | CAE | HAE | 120.0° | 119.9° |
| OAF | CAP | CAO | 121.2° | 120.0° |
| OAF | CAP | NAQ | 124.2° | 120.0° |
| CAH | CAG | CAT | 120.0° | 120.0° |
| CAG | CAH | CAI | 120.0° | 120.0° |
| CAH | CAG | HAG | 120.0° | 120.0° |
| CAG | CAH | HAH | 120.0° | 120.0° |
| CAG | CAT | CAS | 120.1° | 120.0° |
| CAG | CAT | CAU | 120.0° | 120.0° |
| CAT | CAG | HAG | 120.0° | 120.0° |
| CAH | CAI | SAJ | 120.1° | 120.0° |
| CAH | CAI | CAV | 119.9° | 120.0° |
| CAI | CAH | HAH | 120.0° | 120.0° |
| SAJ | CAI | CAV | 120.0° | 120.0° |
| CAI | SAJ | NAK | 109.3° | 107.2° |
| CAI | SAJ | OAW | 109.4° | 106.4° |
| CAI | CAV | CAU | 120.1° | 120.0° |
| CAI | CAV | HAV | 119.9° | 120.0° |
| NAK | SAJ | OAW | 109.1° | 106.4° |
| SAJ | NAK | HNAK | 109.5° | 120.0° |
| SAJ | NAK | HNAA | 109.5° | 120.0° |
| CAL | CAM | CAN | 120.0° | 120.0° |
| CAL | CAM | HAM | 120.0° | 119.9° |
| CAM | CAN | CAO | 120.2° | 119.9° |
| CAN | CAM | HAM | 120.0° | 120.0° |
| CAN | CAO | CAP | 110.6° | 109.5° |
| CAN | CAO | HAO | 109.1° | 109.5° |
| CAN | CAO | HAOA | 109.1° | 109.5° |
| CAO | CAP | NAQ | 114.6° | 120.0° |
| CAP | CAO | HAO | 109.1° | 109.4° |
| CAP | CAO | HAOA | 109.1° | 109.5° |
| CAP | NAQ | CAR | 122.9° | 120.0° |
| CAP | NAQ | HNAQ | 118.6° | 120.0° |
| NAQ | CAR | CAS | 108.5° | 109.5° |
| CAR | NAQ | HNAQ | 118.6° | 120.0° |
| NAQ | CAR | HAR | 109.8° | 109.5° |
| NAQ | CAR | HARA | 109.8° | 109.4° |
| CAR | CAS | CAT | 112.4° | 109.5° |
| CAS | CAR | HAR | 109.8° | 109.5° |
| CAS | CAR | HARA | 109.8° | 109.4° |
| CAR | CAS | HAS | 108.5° | 109.5° |
| CAR | CAS | HASA | 108.5° | 109.5° |
| CAS | CAT | CAU | 119.8° | 120.0° |
| CAT | CAS | HAS | 108.5° | 109.5° |
| CAT | CAS | HASA | 108.5° | 109.5° |
| CAT | CAU | CAV | 120.0° | 120.0° |
| CAT | CAU | HAU | 120.0° | 120.0° |
| CAV | CAU | HAU | 120.0° | 120.0° |
| CAU | CAV | HAV | 120.0° | 120.0° |
| HNAK | NAK | HNAA | 109.4° | 120.0° |
| HAO | CAO | HAOA | 109.9° | 109.5° |
| HAR | CAR | HARA | 109.1° | 109.4° |
| HAS | CAS | HASA | 110.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CAL | CAC | OAB | 1.1° | 0.1° |
| CL | CAL | CAC | CAD | 179.6° | 179.7° |
| CL | CAL | CAC | CAM | 179.9° | 179.9° |
| CL | CAL | CAM | CAN | 179.9° | 180.0° |
| CL | CAL | CAM | HAM | 0.2° | 0.1° |
| OAA | SAJ | CAI | CAH | 15.7° | 156.4° |
| OAA | SAJ | CAI | NAK | 120.3° | 113.5° |
| OAA | SAJ | CAI | OAW | 120.2° | 133.0° |
| OAA | SAJ | CAI | CAV | 162.6° | 23.4° |
| OAA | SAJ | NAK | OAW | 120.4° | 132.9° |
| OAA | SAJ | NAK | HNAK | 180.0° | 66.5° |
| OAA | SAJ | NAK | HNAA | 60.0° | 113.6° |
| OAB | CAC | CAD | CAL | 179.3° | 179.8° |
| OAB | CAC | CAD | CAE | 179.1° | 180.0° |
| OAB | CAC | CAL | CAM | 179.1° | 180.0° |
| OAB | CAC | CAD | HAD | 0.9° | 0.1° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAN | 0.0° | 0.1° |
| CAD | CAC | CAL | CAM | 0.2° | 0.2° |
| CAD | CAC | OAB | HOAB | 180.0° | 89.9° |
| CAC | CAD | CAE | HAE | 180.0° | 180.0° |
| CAL | CAC | CAD | CAE | 0.2° | 0.2° |
| CAC | CAL | CAM | CAN | 0.0° | 0.1° |
| CAL | CAC | OAB | HOAB | 0.7° | 90.2° |
| CAL | CAC | CAD | HAD | 179.8° | 179.8° |
| CAC | CAL | CAM | HAM | 180.0° | 180.0° |
| CAD | CAE | CAN | HAE | 180.0° | 179.9° |
| CAD | CAE | CAN | CAM | 0.3° | 0.4° |
| CAD | CAE | CAN | CAO | 177.4° | 180.0° |
| CAE | CAN | CAM | CAL | 0.3° | 0.4° |
| CAE | CAN | CAM | CAO | 177.6° | 179.6° |
| CAE | CAN | CAO | CAP | 95.8° | 90.0° |
| CAN | CAE | CAD | HAD | 180.0° | 180.0° |
| CAE | CAN | CAM | HAM | 179.8° | 179.7° |
| CAE | CAN | CAO | HAO | 144.2° | 150.0° |
| CAE | CAN | CAO | HAOA | 24.2° | 30.0° |
| OAF | CAP | CAO | CAN | 68.8° | 0.0° |
| OAF | CAP | CAO | NAQ | 179.7° | 180.0° |
| OAF | CAP | NAQ | CAR | 0.1° | 0.1° |
| OAF | CAP | CAO | HAO | 171.2° | 120.0° |
| OAF | CAP | CAO | HAOA | 51.2° | 120.1° |
| OAF | CAP | NAQ | HNAQ | 179.9° | 180.0° |
| CAH | CAG | CAT | HAG | 180.0° | 179.7° |
| CAG | CAH | CAI | HAH | 180.0° | 180.0° |
| CAG | CAH | CAI | SAJ | 177.8° | 179.9° |
| CAG | CAH | CAI | CAV | 0.5° | 0.1° |
| CAH | CAG | CAT | CAS | 175.3° | 180.0° |
| CAH | CAG | CAT | CAU | 0.7° | 0.0° |
| CAT | CAG | CAH | CAI | 0.1° | 0.0° |
| CAG | CAT | CAS | CAR | 109.6° | 90.0° |
| CAG | CAT | CAS | CAU | 175.9° | 180.0° |
| CAG | CAT | CAU | CAV | 0.6° | 0.0° |
| CAT | CAG | CAH | HAH | 179.9° | 180.0° |
| CAG | CAT | CAS | HAS | 10.4° | 30.0° |
| CAG | CAT | CAS | HASA | 130.4° | 150.0° |
| CAG | CAT | CAU | HAU | 179.4° | 180.0° |
| CAH | CAI | SAJ | CAV | 178.3° | 179.9° |
| CAH | CAI | SAJ | NAK | 136.0° | 90.1° |
| CAH | CAI | SAJ | OAW | 104.5° | 23.5° |
| CAH | CAI | CAV | CAU | 0.5° | 0.1° |
| CAI | CAH | CAG | HAG | 179.9° | 179.7° |
| CAH | CAI | CAV | HAV | 179.5° | 180.0° |
| CAI | SAJ | NAK | OAW | 119.7° | 113.6° |
| SAJ | CAI | CAV | CAU | 177.7° | 179.9° |
| SAJ | CAI | CAH | HAH | 2.2° | 0.1° |
| CAI | SAJ | NAK | HNAK | 60.1° | 180.0° |
| CAI | SAJ | NAK | HNAA | 180.0° | 0.1° |
| SAJ | CAI | CAV | HAV | 2.3° | 0.1° |
| CAV | CAI | SAJ | NAK | 42.2° | 90.1° |
| CAV | CAI | SAJ | OAW | 77.2° | 156.4° |
| CAI | CAV | CAU | CAT | 0.0° | 0.0° |
| CAI | CAV | CAU | HAV | 180.0° | 179.9° |
| CAV | CAI | CAH | HAH | 179.5° | 179.9° |
| CAI | CAV | CAU | HAU | 180.0° | 179.9° |
| SAJ | NAK | HNAK | HNAA | 120.0° | 179.9° |
| OAW | SAJ | NAK | HNAK | 59.6° | 66.4° |
| OAW | SAJ | NAK | HNAA | 60.4° | 113.5° |
| CAL | CAM | CAN | HAM | 180.0° | 179.9° |
| CAL | CAM | CAN | CAO | 177.4° | 180.0° |
| CAM | CAN | CAO | CAP | 86.6° | 89.6° |
| CAM | CAN | CAE | HAE | 179.7° | 179.7° |
| CAM | CAN | CAO | HAO | 33.4° | 30.3° |
| CAM | CAN | CAO | HAOA | 153.4° | 150.3° |
| CAN | CAO | CAP | HAO | 120.0° | 120.0° |
| CAN | CAO | CAP | HAOA | 120.0° | 120.0° |
| CAN | CAO | CAP | NAQ | 111.6° | 180.0° |
| CAO | CAN | CAE | HAE | 2.6° | 0.0° |
| CAO | CAN | CAM | HAM | 2.6° | 0.1° |
| CAN | CAO | HAO | HAOA | 119.5° | 120.0° |
| CAO | CAP | NAQ | CAR | 179.6° | 179.9° |
| CAP | CAO | HAO | HAOA | 119.5° | 120.0° |
| CAO | CAP | NAQ | HNAQ | 0.4° | 0.0° |
| CAP | NAQ | CAR | HNAQ | 180.0° | 180.0° |
| CAP | NAQ | CAR | CAS | 171.9° | 180.0° |
| NAQ | CAP | CAO | HAO | 8.4° | 60.0° |
| NAQ | CAP | CAO | HAOA | 128.4° | 60.0° |
| CAP | NAQ | CAR | HAR | 68.2° | 59.9° |
| CAP | NAQ | CAR | HARA | 51.8° | 60.0° |
| NAQ | CAR | CAS | HAR | 120.0° | 120.1° |
| NAQ | CAR | CAS | HARA | 120.0° | 120.0° |
| NAQ | CAR | CAS | CAT | 173.6° | 180.0° |
| NAQ | CAR | HAR | HARA | 120.4° | 120.0° |
| NAQ | CAR | CAS | HAS | 66.4° | 59.9° |
| NAQ | CAR | CAS | HASA | 53.6° | 60.0° |
| CAR | CAS | CAT | HAS | 120.0° | 120.0° |
| CAR | CAS | CAT | HASA | 120.0° | 120.0° |
| CAR | CAS | CAT | CAU | 74.5° | 89.9° |
| CAS | CAR | NAQ | HNAQ | 8.2° | 0.1° |
| CAS | CAR | HAR | HARA | 120.4° | 120.0° |
| CAR | CAS | HAS | HASA | 118.8° | 119.9° |
| CAS | CAT | CAU | CAV | 175.3° | 180.0° |
| CAS | CAT | CAG | HAG | 4.7° | 0.3° |
| CAT | CAS | CAR | HAR | 53.6° | 60.0° |
| CAT | CAS | CAR | HARA | 66.4° | 60.0° |
| CAT | CAS | HAS | HASA | 118.8° | 120.0° |
| CAS | CAT | CAU | HAU | 4.7° | 0.0° |
| CAT | CAU | CAV | HAU | 180.0° | 180.0° |
| CAU | CAT | CAG | HAG | 179.3° | 179.8° |
| CAU | CAT | CAS | HAS | 165.6° | 150.0° |
| CAU | CAT | CAS | HASA | 45.5° | 30.1° |
| CAT | CAU | CAV | HAV | 180.0° | 180.0° |
| HAD | CAD | CAE | HAE | 0.0° | 0.0° |
| HAG | CAG | CAH | HAH | 0.1° | 0.3° |
| HNAQ | NAQ | CAR | HAR | 111.8° | 120.0° |
| HNAQ | NAQ | CAR | HARA | 128.2° | 120.0° |
| HAR | CAR | CAS | HAS | 173.6° | 180.0° |
| HAR | CAR | CAS | HASA | 66.4° | 60.1° |
| HARA | CAR | CAS | HAS | 53.6° | 60.1° |
| HARA | CAR | CAS | HASA | 173.7° | 180.0° |
| HAU | CAU | CAV | HAV | 0.0° | 0.0° |
