DB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAM | sing | 1.48Å | 1.42Å | Aromatic |
| CAL | CAS | doub | 1.31Å | 1.42Å | Aromatic |
| CAL | CAG | sing | 1.47Å | 1.42Å | |
| CAM | CAN | doub | 1.31Å | 1.42Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | CAU | sing | 1.47Å | 1.40Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAU | CAT | doub | 1.31Å | 1.41Å | Aromatic |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAT | CAS | sing | 1.48Å | 1.41Å | Aromatic |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAS | OAR | sing | 1.35Å | 1.37Å | |
| OAR | CAQ | sing | 1.35Å | 1.37Å | |
| CAQ | CAP | sing | 1.48Å | 1.41Å | Aromatic |
| CAQ | CAJ | doub | 1.31Å | 1.42Å | Aromatic |
| CAP | CAO | doub | 1.31Å | 1.40Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAO | CAH | sing | 1.47Å | 1.42Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAH | CAI | doub | 1.31Å | 1.41Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAJ | sing | 1.48Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAK | sing | 1.47Å | 1.39Å | |
| CAK | CAG | doub | 1.30Å | 1.40Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAG | CAF | sing | 1.51Å | 1.55Å | |
| CAF | NAB | sing | 1.47Å | 1.49Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| NAB | CAA | sing | 1.47Å | 1.48Å | |
| NAB | CAC | sing | 1.47Å | 1.47Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAC | CAD | sing | 1.47Å | 1.48Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAD | CAE | trip | 1.17Å | 1.17Å | |
| CAE | HAE | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAL | CAS | 118.3° | 120.1° |
| CAM | CAL | CAG | 115.1° | 118.9° |
| CAL | CAM | CAN | 120.4° | 120.3° |
| CAL | CAM | HAM | 119.8° | 119.8° |
| CAS | CAL | CAG | 126.6° | 120.9° |
| CAL | CAS | CAT | 121.9° | 119.4° |
| CAL | CAS | OAR | 130.3° | 122.1° |
| CAL | CAG | CAK | 123.5° | 123.8° |
| CAL | CAG | CAF | 121.4° | 118.1° |
| CAN | CAM | HAM | 119.8° | 119.9° |
| CAM | CAN | CAU | 120.0° | 119.8° |
| CAM | CAN | HAN | 120.0° | 120.1° |
| CAU | CAN | HAN | 120.0° | 120.2° |
| CAN | CAU | CAT | 121.0° | 119.9° |
| CAN | CAU | HAU | 119.5° | 120.1° |
| CAT | CAU | HAU | 119.5° | 120.0° |
| CAU | CAT | CAS | 118.5° | 120.4° |
| CAU | CAT | HAT | 120.7° | 119.8° |
| CAS | CAT | HAT | 120.7° | 119.8° |
| CAT | CAS | OAR | 107.8° | 118.5° |
| CAS | OAR | CAQ | 120.8° | 111.0° |
| OAR | CAQ | CAP | 110.4° | 118.4° |
| OAR | CAQ | CAJ | 129.3° | 122.2° |
| CAP | CAQ | CAJ | 120.2° | 119.4° |
| CAQ | CAP | CAO | 119.4° | 120.5° |
| CAQ | CAP | HAP | 120.3° | 119.8° |
| CAQ | CAJ | CAI | 120.8° | 120.2° |
| CAQ | CAJ | CAK | 127.8° | 121.0° |
| CAO | CAP | HAP | 120.3° | 119.7° |
| CAP | CAO | CAH | 120.4° | 119.9° |
| CAP | CAO | HAO | 119.8° | 120.1° |
| CAH | CAO | HAO | 119.8° | 120.0° |
| CAO | CAH | CAI | 120.7° | 119.7° |
| CAO | CAH | HAH | 119.7° | 120.1° |
| CAI | CAH | HAH | 119.7° | 120.2° |
| CAH | CAI | CAJ | 118.5° | 120.3° |
| CAH | CAI | HAI | 120.7° | 119.8° |
| CAJ | CAI | HAI | 120.8° | 119.8° |
| CAI | CAJ | CAK | 111.4° | 118.8° |
| CAJ | CAK | CAG | 128.8° | 123.7° |
| CAJ | CAK | HAK | 115.6° | 118.1° |
| CAG | CAK | HAK | 115.6° | 118.1° |
| CAK | CAG | CAF | 115.1° | 118.1° |
| CAG | CAF | NAB | 118.7° | 109.4° |
| CAG | CAF | HAF1 | 104.4° | 109.5° |
| CAG | CAF | HAF2 | 106.5° | 109.5° |
| NAB | CAF | HAF1 | 104.4° | 109.5° |
| NAB | CAF | HAF2 | 106.5° | 109.5° |
| CAF | NAB | CAA | 115.5° | 106.7° |
| CAF | NAB | CAC | 111.3° | 106.7° |
| HAF1 | CAF | HAF2 | 117.0° | 109.5° |
| CAA | NAB | CAC | 108.9° | 106.7° |
| NAB | CAA | HAA1 | 109.5° | 109.4° |
| NAB | CAA | HAA2 | 109.5° | 109.5° |
| NAB | CAA | HAA3 | 109.5° | 109.5° |
| NAB | CAC | CAD | 110.8° | 109.5° |
| NAB | CAC | HAC1 | 108.7° | 109.5° |
| NAB | CAC | HAC2 | 109.0° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| CAD | CAC | HAC1 | 108.7° | 109.5° |
| CAD | CAC | HAC2 | 109.0° | 109.5° |
| CAC | CAD | CAE | 179.9° | 180.0° |
| HAC1 | CAC | HAC2 | 110.6° | 109.4° |
| CAD | CAE | HAE | 180.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAL | CAS | CAG | 179.8° | 179.7° |
| CAL | CAM | CAN | HAM | 180.0° | 179.9° |
| CAL | CAM | CAN | CAU | 0.6° | 0.1° |
| CAL | CAM | CAN | HAN | 179.5° | 179.9° |
| CAM | CAL | CAS | CAT | 0.6° | 0.5° |
| CAM | CAL | CAS | OAR | 179.0° | 179.5° |
| CAM | CAL | CAG | CAK | 150.7° | 141.2° |
| CAM | CAL | CAG | CAF | 26.0° | 38.5° |
| CAS | CAL | CAM | CAN | 0.4° | 0.4° |
| CAS | CAL | CAM | HAM | 179.6° | 179.7° |
| CAL | CAS | CAT | CAU | 0.9° | 0.4° |
| CAL | CAS | CAT | OAR | 179.7° | 180.0° |
| CAL | CAS | CAT | HAT | 179.1° | 179.6° |
| CAL | CAS | OAR | CAQ | 34.9° | 69.0° |
| CAS | CAL | CAG | CAK | 29.1° | 39.1° |
| CAS | CAL | CAG | CAF | 154.3° | 141.2° |
| CAG | CAL | CAM | CAN | 179.8° | 179.9° |
| CAG | CAL | CAM | HAM | 0.2° | 0.0° |
| CAG | CAL | CAS | CAT | 179.6° | 179.8° |
| CAG | CAL | CAS | OAR | 0.8° | 0.2° |
| CAL | CAG | CAK | CAJ | 15.6° | 0.1° |
| CAL | CAG | CAK | CAF | 176.8° | 179.7° |
| CAL | CAG | CAK | HAK | 164.4° | 179.8° |
| CAL | CAG | CAF | NAB | 56.9° | 85.3° |
| CAL | CAG | CAF | HAF1 | 172.5° | 154.7° |
| CAL | CAG | CAF | HAF2 | 63.1° | 34.7° |
| CAM | CAN | CAU | HAN | 180.0° | 180.0° |
| CAM | CAN | CAU | CAT | 0.9° | 0.1° |
| CAM | CAN | CAU | HAU | 179.1° | 180.0° |
| HAM | CAM | CAN | CAU | 179.4° | 180.0° |
| HAM | CAM | CAN | HAN | 0.5° | 0.0° |
| CAN | CAU | CAT | HAU | 180.0° | 180.0° |
| CAN | CAU | CAT | CAS | 1.0° | 0.1° |
| CAN | CAU | CAT | HAT | 179.0° | 179.9° |
| HAN | CAN | CAU | CAT | 179.1° | 179.9° |
| HAN | CAN | CAU | HAU | 0.9° | 0.0° |
| CAU | CAT | CAS | HAT | 180.0° | 180.0° |
| CAU | CAT | CAS | OAR | 178.8° | 179.7° |
| HAU | CAU | CAT | CAS | 178.9° | 179.9° |
| HAU | CAU | CAT | HAT | 1.1° | 0.1° |
| CAT | CAS | OAR | CAQ | 144.8° | 110.9° |
| HAT | CAT | CAS | OAR | 1.2° | 0.4° |
| CAS | OAR | CAQ | CAP | 148.2° | 111.0° |
| CAS | OAR | CAQ | CAJ | 32.2° | 69.6° |
| OAR | CAQ | CAP | CAJ | 179.6° | 179.5° |
| OAR | CAQ | CAP | CAO | 179.1° | 179.1° |
| OAR | CAQ | CAP | HAP | 0.9° | 1.0° |
| OAR | CAQ | CAJ | CAI | 179.3° | 178.9° |
| OAR | CAQ | CAJ | CAK | 2.1° | 1.0° |
| CAQ | CAP | CAO | HAP | 180.0° | 179.9° |
| CAQ | CAP | CAO | CAH | 0.6° | 0.1° |
| CAQ | CAP | CAO | HAO | 179.4° | 180.0° |
| CAP | CAQ | CAJ | CAI | 0.3° | 0.6° |
| CAP | CAQ | CAJ | CAK | 178.3° | 179.6° |
| CAJ | CAQ | CAP | CAO | 0.6° | 0.4° |
| CAJ | CAQ | CAP | HAP | 179.4° | 179.5° |
| CAQ | CAJ | CAI | CAH | 0.1° | 0.4° |
| CAQ | CAJ | CAI | CAK | 178.8° | 179.8° |
| CAQ | CAJ | CAI | HAI | 179.9° | 179.6° |
| CAQ | CAJ | CAK | CAG | 8.1° | 38.6° |
| CAQ | CAJ | CAK | HAK | 171.9° | 141.5° |
| CAP | CAO | CAH | HAO | 180.0° | 179.9° |
| CAP | CAO | CAH | CAI | 0.4° | 0.3° |
| CAP | CAO | CAH | HAH | 179.6° | 179.7° |
| HAP | CAP | CAO | CAH | 179.4° | 179.9° |
| HAP | CAP | CAO | HAO | 0.6° | 0.2° |
| CAO | CAH | CAI | HAH | 180.0° | 180.0° |
| CAO | CAH | CAI | CAJ | 0.1° | 0.0° |
| CAO | CAH | CAI | HAI | 179.9° | 179.9° |
| HAO | CAO | CAH | CAI | 179.6° | 179.8° |
| HAO | CAO | CAH | HAH | 0.4° | 0.2° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 178.7° | 179.8° |
| HAH | CAH | CAI | CAJ | 179.9° | 179.9° |
| HAH | CAH | CAI | HAI | 0.1° | 0.1° |
| CAI | CAJ | CAK | CAG | 170.6° | 141.6° |
| CAI | CAJ | CAK | HAK | 9.4° | 38.3° |
| HAI | CAI | CAJ | CAK | 1.2° | 0.2° |
| CAJ | CAK | CAG | HAK | 180.0° | 179.9° |
| CAJ | CAK | CAG | CAF | 167.5° | 179.8° |
| CAK | CAG | CAF | NAB | 126.2° | 95.0° |
| CAK | CAG | CAF | HAF1 | 10.6° | 25.0° |
| CAK | CAG | CAF | HAF2 | 113.8° | 145.0° |
| HAK | CAK | CAG | CAF | 12.4° | 0.1° |
| CAG | CAF | NAB | HAF1 | 115.6° | 120.0° |
| CAG | CAF | NAB | HAF2 | 120.0° | 120.0° |
| CAG | CAF | HAF1 | HAF2 | 117.4° | 120.0° |
| CAG | CAF | NAB | CAA | 94.2° | 76.3° |
| CAG | CAF | NAB | CAC | 140.9° | 170.0° |
| NAB | CAF | HAF1 | HAF2 | 117.4° | 120.1° |
| CAF | NAB | CAA | CAC | 126.1° | 113.7° |
| CAF | NAB | CAA | HAA1 | 58.3° | 66.3° |
| CAF | NAB | CAA | HAA2 | 178.3° | 53.7° |
| CAF | NAB | CAA | HAA3 | 61.7° | 173.8° |
| CAF | NAB | CAC | CAD | 105.0° | 170.0° |
| CAF | NAB | CAC | HAC1 | 135.5° | 70.0° |
| CAF | NAB | CAC | HAC2 | 14.9° | 50.0° |
| HAF1 | CAF | NAB | CAA | 21.4° | 163.8° |
| HAF1 | CAF | NAB | CAC | 103.4° | 50.1° |
| HAF2 | CAF | NAB | CAA | 145.8° | 43.7° |
| HAF2 | CAF | NAB | CAC | 20.9° | 70.0° |
| NAB | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| NAB | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| NAB | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | NAB | CAC | CAD | 126.5° | 76.3° |
| CAA | NAB | CAC | HAC1 | 7.1° | 43.7° |
| CAA | NAB | CAC | HAC2 | 113.5° | 163.7° |
| CAC | NAB | CAA | HAA1 | 67.8° | 180.0° |
| CAC | NAB | CAA | HAA2 | 52.2° | 60.0° |
| CAC | NAB | CAA | HAA3 | 172.2° | 60.1° |
| NAB | CAC | CAD | HAC1 | 119.4° | 120.0° |
| NAB | CAC | CAD | HAC2 | 120.0° | 120.0° |
| NAB | CAC | HAC1 | HAC2 | 119.6° | 120.0° |
| NAB | CAC | CAD | CAE | 4.7° | 89.9° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAD | CAC | HAC1 | HAC2 | 119.6° | 120.0° |
| CAC | CAD | CAE | HAE | 149.0° | 141.9° |
| HAC1 | CAC | CAD | CAE | 124.1° | 30.2° |
| HAC2 | CAC | CAD | CAE | 115.3° | 150.1° |
