3BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAR | sing | 1.53Å | 1.53Å | |
| CAQ | CAP | sing | 1.53Å | 1.53Å | |
| CAR | CAS | sing | 1.53Å | 1.53Å | |
| CAR | CAH | sing | 1.55Å | 1.53Å | |
| CAR | NAX | sing | 1.45Å | 1.47Å | |
| NAX | OAY | sing | 1.46Å | 1.46Å | |
| NAX | CAW | sing | 1.45Å | 1.47Å | |
| CAW | CAV | sing | 1.53Å | 1.53Å | |
| CAW | CAZ | sing | 1.54Å | 1.53Å | |
| CAW | CAU | sing | 1.53Å | 1.53Å | |
| CAU | CAP | sing | 1.53Å | 1.53Å | |
| CAP | NAO | sing | 1.47Å | 1.47Å | |
| NAO | CAN | sing | 1.35Å | 1.33Å | |
| CAN | SAT | doub | 1.71Å | 1.72Å | |
| CAN | NAM | sing | 1.35Å | 1.33Å | |
| NAM | CAL | sing | 1.40Å | 1.33Å | |
| CAL | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CLAG | sing | 1.74Å | 1.73Å | |
| CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | SAC | sing | 1.76Å | 1.75Å | |
| SAC | OAI | doub | 1.42Å | 1.50Å | |
| SAC | OAA | doub | 1.42Å | 1.50Å | |
| SAC | NAB | sing | 1.66Å | 1.63Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAS | HASB | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAH | HAHB | sing | 1.09Å | 1.10Å | |
| OAY | HOAY | sing | 0.97Å | 0.95Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAV | HAVA | sing | 1.09Å | 1.10Å | |
| CAV | HAVB | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAZ | HAZA | sing | 1.09Å | 1.10Å | |
| CAZ | HAZB | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAU | HAUA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| NAM | HNAM | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAQ | CAP | 109.4° | 110.4° |
| CAQ | CAR | CAS | 110.2° | 109.5° |
| CAQ | CAR | CAH | 110.1° | 107.6° |
| CAQ | CAR | NAX | 108.9° | 113.0° |
| CAR | CAQ | HAQ | 109.5° | 109.4° |
| CAR | CAQ | HAQA | 109.5° | 109.4° |
| CAQ | CAP | CAU | 109.4° | 108.6° |
| CAQ | CAP | NAO | 109.5° | 109.2° |
| CAP | CAQ | HAQ | 109.5° | 109.4° |
| CAP | CAQ | HAQA | 109.5° | 109.4° |
| CAQ | CAP | HAP | 109.6° | 110.5° |
| CAS | CAR | CAH | 110.1° | 107.2° |
| CAS | CAR | NAX | 108.9° | 111.1° |
| CAR | CAS | HAS | 109.5° | 109.5° |
| CAR | CAS | HASA | 109.5° | 109.5° |
| CAR | CAS | HASB | 109.5° | 109.4° |
| CAH | CAR | NAX | 108.6° | 108.2° |
| CAR | CAH | HAH | 109.5° | 109.4° |
| CAR | CAH | HAHA | 109.5° | 109.5° |
| CAR | CAH | HAHB | 109.5° | 109.4° |
| CAR | NAX | OAY | 109.5° | 112.1° |
| CAR | NAX | CAW | 110.2° | 120.3° |
| OAY | NAX | CAW | 109.5° | 112.2° |
| NAX | OAY | HOAY | 109.5° | 114.0° |
| NAX | CAW | CAV | 108.9° | 111.2° |
| NAX | CAW | CAZ | 108.7° | 108.2° |
| NAX | CAW | CAU | 108.9° | 113.0° |
| CAV | CAW | CAZ | 110.1° | 107.2° |
| CAV | CAW | CAU | 110.2° | 109.5° |
| CAW | CAV | HAV | 109.5° | 109.5° |
| CAW | CAV | HAVA | 109.5° | 109.5° |
| CAW | CAV | HAVB | 109.4° | 109.4° |
| CAZ | CAW | CAU | 110.1° | 107.5° |
| CAW | CAZ | HAZ | 109.5° | 109.5° |
| CAW | CAZ | HAZA | 109.4° | 109.5° |
| CAW | CAZ | HAZB | 109.5° | 109.5° |
| CAW | CAU | CAP | 109.5° | 110.3° |
| CAW | CAU | HAU | 109.5° | 109.4° |
| CAW | CAU | HAUA | 109.4° | 109.5° |
| CAU | CAP | NAO | 109.5° | 109.2° |
| CAP | CAU | HAU | 109.5° | 109.4° |
| CAP | CAU | HAUA | 109.5° | 109.4° |
| CAU | CAP | HAP | 109.5° | 110.4° |
| CAP | NAO | CAN | 120.0° | 120.0° |
| NAO | CAP | HAP | 109.4° | 108.9° |
| CAP | NAO | HNAO | 120.0° | 120.0° |
| NAO | CAN | SAT | 120.0° | 120.0° |
| NAO | CAN | NAM | 120.0° | 120.0° |
| CAN | NAO | HNAO | 120.0° | 120.0° |
| SAT | CAN | NAM | 120.0° | 120.0° |
| CAN | NAM | CAL | 120.0° | 120.0° |
| CAN | NAM | HNAM | 120.0° | 120.0° |
| NAM | CAL | CAF | 120.0° | 120.1° |
| NAM | CAL | CAK | 120.0° | 120.1° |
| CAL | NAM | HNAM | 120.0° | 120.0° |
| CAF | CAL | CAK | 120.0° | 119.9° |
| CAL | CAF | CAE | 120.1° | 119.9° |
| CAL | CAF | CLAG | 120.0° | 120.1° |
| CAL | CAK | CAJ | 120.0° | 119.9° |
| CAL | CAK | HAK | 120.0° | 120.0° |
| CAE | CAF | CLAG | 120.0° | 120.1° |
| CAF | CAE | CAD | 119.9° | 120.1° |
| CAF | CAE | HAE | 120.0° | 120.0° |
| CAE | CAD | CAJ | 120.0° | 120.2° |
| CAE | CAD | SAC | 120.0° | 119.9° |
| CAD | CAE | HAE | 120.1° | 119.9° |
| CAK | CAJ | CAD | 120.0° | 120.1° |
| CAJ | CAK | HAK | 120.0° | 120.1° |
| CAK | CAJ | HAJ | 120.0° | 119.9° |
| CAJ | CAD | SAC | 120.0° | 119.9° |
| CAD | CAJ | HAJ | 120.0° | 120.0° |
| CAD | SAC | OAI | 109.5° | 106.4° |
| CAD | SAC | OAA | 109.5° | 106.4° |
| CAD | SAC | NAB | 109.5° | 107.2° |
| OAI | SAC | OAA | 109.5° | 123.1° |
| OAI | SAC | NAB | 109.5° | 106.4° |
| OAA | SAC | NAB | 109.4° | 106.4° |
| SAC | NAB | HNAB | 109.5° | 120.0° |
| SAC | NAB | HNAA | 109.5° | 120.0° |
| HAQ | CAQ | HAQA | 109.4° | 108.8° |
| HAS | CAS | HASA | 109.5° | 109.5° |
| HAS | CAS | HASB | 109.5° | 109.5° |
| HASA | CAS | HASB | 109.5° | 109.5° |
| HAH | CAH | HAHA | 109.4° | 109.5° |
| HAH | CAH | HAHB | 109.5° | 109.5° |
| HAHA | CAH | HAHB | 109.5° | 109.5° |
| HAV | CAV | HAVA | 109.5° | 109.5° |
| HAV | CAV | HAVB | 109.4° | 109.4° |
| HAVA | CAV | HAVB | 109.5° | 109.5° |
| HAZ | CAZ | HAZA | 109.5° | 109.4° |
| HAZ | CAZ | HAZB | 109.4° | 109.5° |
| HAZA | CAZ | HAZB | 109.5° | 109.5° |
| HAU | CAU | HAUA | 109.5° | 108.9° |
| HNAB | NAB | HNAA | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAQ | CAP | HAQ | 120.0° | 120.5° |
| CAR | CAQ | CAP | HAQA | 120.0° | 120.5° |
| CAQ | CAR | CAS | CAH | 121.6° | 116.4° |
| CAQ | CAR | CAS | NAX | 119.4° | 125.6° |
| CAQ | CAR | CAH | NAX | 119.1° | 122.4° |
| CAQ | CAR | NAX | OAY | 56.4° | 94.8° |
| CAQ | CAR | NAX | CAW | 64.0° | 40.4° |
| CAR | CAQ | CAP | CAU | 56.6° | 60.1° |
| CAR | CAQ | CAP | NAO | 176.6° | 179.0° |
| CAR | CAQ | HAQ | HAQA | 120.0° | 119.5° |
| CAQ | CAR | CAS | HAS | 33.8° | 60.0° |
| CAQ | CAR | CAS | HASA | 153.8° | 180.0° |
| CAQ | CAR | CAS | HASB | 86.2° | 60.0° |
| CAQ | CAR | CAH | HAH | 134.2° | 60.0° |
| CAQ | CAR | CAH | HAHA | 105.8° | 180.0° |
| CAQ | CAR | CAH | HAHB | 14.2° | 60.0° |
| CAR | CAQ | CAP | HAP | 63.4° | 61.2° |
| CAP | CAQ | CAR | CAS | 59.5° | 75.3° |
| CAP | CAQ | CAR | CAH | 178.8° | 168.5° |
| CAP | CAQ | CAR | NAX | 59.9° | 49.2° |
| CAQ | CAP | CAU | CAW | 56.6° | 60.1° |
| CAQ | CAP | CAU | NAO | 120.0° | 119.0° |
| CAQ | CAP | CAU | HAP | 120.1° | 121.3° |
| CAQ | CAP | NAO | HAP | 120.1° | 120.7° |
| CAQ | CAP | NAO | CAN | 129.7° | 155.0° |
| CAP | CAQ | HAQ | HAQA | 120.0° | 119.4° |
| CAQ | CAP | CAU | HAU | 63.4° | 60.3° |
| CAQ | CAP | CAU | HAUA | 176.6° | 179.4° |
| CAQ | CAP | NAO | HNAO | 50.3° | 25.0° |
| CAS | CAR | CAH | NAX | 119.2° | 119.9° |
| CAS | CAR | NAX | OAY | 176.6° | 141.6° |
| CAS | CAR | NAX | CAW | 56.2° | 83.2° |
| CAS | CAR | CAQ | HAQ | 60.5° | 45.1° |
| CAS | CAR | CAQ | HAQA | 179.5° | 164.2° |
| CAR | CAS | HAS | HASA | 120.0° | 120.0° |
| CAR | CAS | HAS | HASB | 120.0° | 120.0° |
| CAR | CAS | HASA | HASB | 120.0° | 120.0° |
| CAS | CAR | CAH | HAH | 12.5° | 57.7° |
| CAS | CAR | CAH | HAHA | 132.5° | 62.3° |
| CAS | CAR | CAH | HAHB | 107.5° | 177.7° |
| CAH | CAR | NAX | OAY | 63.5° | 24.2° |
| CAH | CAR | NAX | CAW | 176.1° | 159.4° |
| CAH | CAR | CAQ | HAQ | 61.1° | 71.1° |
| CAH | CAR | CAQ | HAQA | 58.8° | 48.1° |
| CAH | CAR | CAS | HAS | 155.4° | 176.4° |
| CAH | CAR | CAS | HASA | 84.6° | 63.6° |
| CAH | CAR | CAS | HASB | 35.4° | 56.4° |
| CAR | CAH | HAH | HAHA | 120.0° | 120.0° |
| CAR | CAH | HAH | HAHB | 120.0° | 119.9° |
| CAR | CAH | HAHA | HAHB | 120.0° | 119.9° |
| CAR | NAX | OAY | CAW | 120.9° | 139.0° |
| CAR | NAX | CAW | CAV | 56.2° | 83.1° |
| CAR | NAX | CAW | CAZ | 176.1° | 159.5° |
| CAR | NAX | CAW | CAU | 64.0° | 40.5° |
| NAX | CAR | CAQ | HAQ | 179.9° | 169.6° |
| NAX | CAR | CAQ | HAQA | 60.1° | 71.3° |
| NAX | CAR | CAS | HAS | 85.6° | 65.6° |
| NAX | CAR | CAS | HASA | 34.4° | 54.4° |
| NAX | CAR | CAS | HASB | 154.4° | 174.4° |
| NAX | CAR | CAH | HAH | 106.6° | 177.7° |
| NAX | CAR | CAH | HAHA | 13.3° | 57.6° |
| NAX | CAR | CAH | HAHB | 133.4° | 62.4° |
| CAR | NAX | OAY | HOAY | 86.5° | 180.0° |
| OAY | NAX | CAW | CAV | 176.6° | 141.7° |
| OAY | NAX | CAW | CAZ | 63.4° | 24.3° |
| OAY | NAX | CAW | CAU | 56.5° | 94.7° |
| NAX | CAW | CAV | CAZ | 119.0° | 118.1° |
| NAX | CAW | CAV | CAU | 119.3° | 125.6° |
| NAX | CAW | CAZ | CAU | 119.2° | 122.4° |
| NAX | CAW | CAU | CAP | 59.8° | 49.3° |
| CAW | NAX | OAY | HOAY | 152.6° | 41.1° |
| NAX | CAW | CAV | HAV | 151.4° | 59.9° |
| NAX | CAW | CAV | HAVA | 88.5° | 180.0° |
| NAX | CAW | CAV | HAVB | 31.5° | 60.0° |
| NAX | CAW | CAZ | HAZ | 52.4° | 60.0° |
| NAX | CAW | CAZ | HAZA | 67.7° | 180.0° |
| NAX | CAW | CAZ | HAZB | 172.3° | 60.0° |
| NAX | CAW | CAU | HAU | 60.2° | 71.1° |
| NAX | CAW | CAU | HAUA | 179.8° | 169.7° |
| CAV | CAW | CAZ | CAU | 121.7° | 117.6° |
| CAV | CAW | CAU | CAP | 59.5° | 75.2° |
| CAW | CAV | HAV | HAVA | 120.0° | 120.1° |
| CAW | CAV | HAV | HAVB | 120.0° | 119.9° |
| CAW | CAV | HAVA | HAVB | 120.0° | 120.0° |
| CAV | CAW | CAZ | HAZ | 171.5° | 60.0° |
| CAV | CAW | CAZ | HAZA | 51.5° | 60.0° |
| CAV | CAW | CAZ | HAZB | 68.5° | 180.0° |
| CAV | CAW | CAU | HAU | 179.5° | 164.4° |
| CAV | CAW | CAU | HAUA | 60.5° | 45.2° |
| CAZ | CAW | CAU | CAP | 178.9° | 168.7° |
| CAZ | CAW | CAV | HAV | 89.5° | 178.1° |
| CAZ | CAW | CAV | HAVA | 30.5° | 61.9° |
| CAZ | CAW | CAV | HAVB | 150.5° | 58.2° |
| CAW | CAZ | HAZ | HAZA | 120.0° | 120.0° |
| CAW | CAZ | HAZ | HAZB | 120.0° | 120.0° |
| CAW | CAZ | HAZA | HAZB | 120.0° | 120.1° |
| CAZ | CAW | CAU | HAU | 58.8° | 48.3° |
| CAZ | CAW | CAU | HAUA | 61.1° | 70.9° |
| CAW | CAU | CAP | HAU | 120.0° | 120.4° |
| CAW | CAU | CAP | HAUA | 120.0° | 120.4° |
| CAW | CAU | CAP | NAO | 176.6° | 179.1° |
| CAU | CAW | CAV | HAV | 32.1° | 65.6° |
| CAU | CAW | CAV | HAVA | 152.2° | 54.4° |
| CAU | CAW | CAV | HAVB | 87.8° | 174.5° |
| CAU | CAW | CAZ | HAZ | 66.8° | 177.6° |
| CAU | CAW | CAZ | HAZA | 173.2° | 57.7° |
| CAU | CAW | CAZ | HAZB | 53.2° | 62.4° |
| CAW | CAU | HAU | HAUA | 120.0° | 119.6° |
| CAW | CAU | CAP | HAP | 63.5° | 61.2° |
| CAU | CAP | NAO | HAP | 120.0° | 120.7° |
| CAU | CAP | NAO | CAN | 110.4° | 86.4° |
| CAU | CAP | CAQ | HAQ | 176.6° | 179.5° |
| CAU | CAP | CAQ | HAQA | 63.4° | 60.4° |
| CAP | CAU | HAU | HAUA | 120.0° | 119.5° |
| CAU | CAP | NAO | HNAO | 69.6° | 93.6° |
| CAP | NAO | CAN | HNAO | 180.0° | 180.0° |
| CAP | NAO | CAN | SAT | 0.0° | 0.0° |
| CAP | NAO | CAN | NAM | 180.0° | 180.0° |
| NAO | CAP | CAQ | HAQ | 63.3° | 60.5° |
| NAO | CAP | CAQ | HAQA | 56.6° | 58.5° |
| NAO | CAP | CAU | HAU | 56.6° | 58.7° |
| NAO | CAP | CAU | HAUA | 63.4° | 60.5° |
| NAO | CAN | SAT | NAM | 180.0° | 180.0° |
| NAO | CAN | NAM | CAL | 180.0° | 175.7° |
| CAN | NAO | CAP | HAP | 9.6° | 34.3° |
| NAO | CAN | NAM | HNAM | 0.1° | 4.3° |
| SAT | CAN | NAM | CAL | 0.1° | 4.3° |
| SAT | CAN | NAO | HNAO | 180.0° | 180.0° |
| SAT | CAN | NAM | HNAM | 179.9° | 175.6° |
| CAN | NAM | CAL | HNAM | 180.0° | 180.0° |
| CAN | NAM | CAL | CAF | 88.7° | 132.3° |
| CAN | NAM | CAL | CAK | 91.3° | 47.4° |
| NAM | CAN | NAO | HNAO | 0.0° | 0.0° |
| NAM | CAL | CAF | CAK | 180.0° | 179.7° |
| NAM | CAL | CAF | CAE | 180.0° | 180.0° |
| NAM | CAL | CAF | CLAG | 0.0° | 0.1° |
| NAM | CAL | CAK | CAJ | 180.0° | 180.0° |
| NAM | CAL | CAK | HAK | 0.0° | 0.0° |
| CAL | CAF | CAE | CLAG | 180.0° | 180.0° |
| CAL | CAF | CAE | CAD | 0.0° | 0.0° |
| CAF | CAL | CAK | CAJ | 0.0° | 0.2° |
| CAF | CAL | NAM | HNAM | 91.3° | 47.7° |
| CAL | CAF | CAE | HAE | 180.0° | 180.0° |
| CAF | CAL | CAK | HAK | 180.0° | 179.7° |
| CAK | CAL | CAF | CAE | 0.0° | 0.3° |
| CAK | CAL | CAF | CLAG | 180.0° | 179.8° |
| CAL | CAK | CAJ | HAK | 180.0° | 179.9° |
| CAL | CAK | CAJ | CAD | 0.0° | 0.0° |
| CAK | CAL | NAM | HNAM | 88.7° | 132.6° |
| CAL | CAK | CAJ | HAJ | 180.0° | 179.9° |
| CAF | CAE | CAD | HAE | 180.0° | 180.0° |
| CAF | CAE | CAD | CAJ | 0.0° | 0.2° |
| CAF | CAE | CAD | SAC | 180.0° | 180.0° |
| CLAG | CAF | CAE | CAD | 180.0° | 180.0° |
| CLAG | CAF | CAE | HAE | 0.0° | 0.0° |
| CAE | CAD | CAJ | CAK | 0.0° | 0.3° |
| CAE | CAD | CAJ | SAC | 180.0° | 179.8° |
| CAE | CAD | SAC | OAI | 20.4° | 156.5° |
| CAE | CAD | SAC | OAA | 99.6° | 23.6° |
| CAE | CAD | SAC | NAB | 140.4° | 90.0° |
| CAE | CAD | CAJ | HAJ | 180.0° | 179.7° |
| CAK | CAJ | CAD | HAJ | 180.0° | 179.9° |
| CAK | CAJ | CAD | SAC | 180.0° | 180.0° |
| CAJ | CAD | SAC | OAI | 159.6° | 23.8° |
| CAJ | CAD | SAC | OAA | 80.4° | 156.7° |
| CAJ | CAD | SAC | NAB | 39.6° | 89.8° |
| CAJ | CAD | CAE | HAE | 180.0° | 179.8° |
| CAD | CAJ | CAK | HAK | 180.0° | 179.9° |
| CAD | SAC | OAI | OAA | 120.0° | 122.9° |
| CAD | SAC | OAI | NAB | 120.0° | 114.1° |
| CAD | SAC | OAA | NAB | 120.0° | 114.1° |
| SAC | CAD | CAE | HAE | 0.0° | 0.0° |
| SAC | CAD | CAJ | HAJ | 0.0° | 0.1° |
| CAD | SAC | NAB | HNAB | 30.9° | 150.0° |
| CAD | SAC | NAB | HNAA | 89.1° | 29.9° |
| OAI | SAC | OAA | NAB | 120.0° | 122.9° |
| OAI | SAC | NAB | HNAB | 89.1° | 36.4° |
| OAI | SAC | NAB | HNAA | 150.9° | 143.5° |
| OAA | SAC | NAB | HNAB | 150.9° | 96.5° |
| OAA | SAC | NAB | HNAA | 31.0° | 83.6° |
| SAC | NAB | HNAB | HNAA | 120.0° | 179.9° |
| HAQ | CAQ | CAP | HAP | 56.6° | 59.3° |
| HAQA | CAQ | CAP | HAP | 176.5° | 178.3° |
| HAS | CAS | HASA | HASB | 120.0° | 120.0° |
| HAH | CAH | HAHA | HAHB | 120.0° | 120.1° |
| HAV | CAV | HAVA | HAVB | 120.0° | 120.0° |
| HAZ | CAZ | HAZA | HAZB | 120.0° | 120.0° |
| HAU | CAU | CAP | HAP | 176.5° | 178.4° |
| HAUA | CAU | CAP | HAP | 56.5° | 59.3° |
| HAP | CAP | NAO | HNAO | 170.4° | 145.8° |
| HAK | CAK | CAJ | HAJ | 0.0° | 0.0° |
