BBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAN | sing | 1.42Å | 1.44Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAN | CAO | sing | 1.52Å | 1.53Å | |
| CAN | HAN1 | sing | 1.09Å | 1.11Å | |
| CAN | HAN2 | sing | 1.09Å | 1.12Å | |
| CAO | OAT | sing | 1.42Å | 1.44Å | |
| CAO | HAO1 | sing | 1.09Å | 1.12Å | |
| CAO | HAO2 | sing | 1.09Å | 1.11Å | |
| OAT | CAR | sing | 1.42Å | 1.42Å | |
| CAR | NBC | sing | 1.46Å | 1.41Å | |
| CAR | HAR1 | sing | 1.09Å | 1.11Å | |
| CAR | HAR2 | sing | 1.09Å | 1.12Å | |
| NBC | CBB | sing | 1.40Å | 1.44Å | Aromatic |
| NBC | CAY | sing | 1.39Å | 1.45Å | Aromatic |
| CBB | OAB | doub | 1.23Å | 1.24Å | |
| CBB | NAS | sing | 1.39Å | 1.42Å | Aromatic |
| NAS | CBA | sing | 1.38Å | 1.44Å | Aromatic |
| NAS | HAS | sing | 1.02Å | 1.02Å | |
| CBA | OAA | doub | 1.23Å | 1.24Å | |
| CBA | CAZ | sing | 1.49Å | 1.45Å | Aromatic |
| CAY | CAZ | doub | 1.35Å | 1.43Å | Aromatic |
| CAY | OAD | sing | 1.38Å | 176.93Å | |
| CAZ | CAQ | sing | 1.50Å | 1.58Å | |
| CAQ | CAW | sing | 1.50Å | 1.57Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.12Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.12Å | |
| CAW | CAK | doub | 1.39Å | 1.47Å | Aromatic |
| CAW | CAM | sing | 1.39Å | 1.46Å | Aromatic |
| CAK | CAH | sing | 1.39Å | 1.47Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAH | CAL | doub | 1.39Å | 1.46Å | Aromatic |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAL | CAX | sing | 1.39Å | 1.47Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAM | CAX | doub | 1.40Å | 1.47Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAX | OAU | sing | 1.36Å | 1.39Å | |
| OAU | CAP | sing | 1.43Å | 1.53Å | |
| CAP | CAV | sing | 1.50Å | 1.42Å | |
| CAP | HAP1 | sing | 1.09Å | 1.11Å | |
| CAP | HAP2 | sing | 1.09Å | 1.11Å | |
| CAV | CAJ | doub | 1.39Å | 1.47Å | Aromatic |
| CAV | CAI | sing | 1.39Å | 1.48Å | Aromatic |
| CAJ | CAG | sing | 1.40Å | 1.46Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAG | CAE | doub | 1.39Å | 1.47Å | Aromatic |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAE | CAF | sing | 1.39Å | 1.47Å | Aromatic |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAF | CAI | doub | 1.40Å | 1.47Å | Aromatic |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.96Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | OAC | HAC | 110.6° | 106.7° |
| OAC | CAN | CAO | 110.6° | 109.0° |
| OAC | CAN | HAN1 | 111.8° | 108.2° |
| OAC | CAN | HAN2 | 111.8° | 108.2° |
| CAO | CAN | HAN1 | 111.8° | 111.1° |
| CAO | CAN | HAN2 | 111.8° | 110.5° |
| CAN | CAO | OAT | 110.9° | 109.0° |
| CAN | CAO | HAO1 | 111.7° | 111.1° |
| CAN | CAO | HAO2 | 111.7° | 110.5° |
| HAN1 | CAN | HAN2 | 98.6° | 109.7° |
| OAT | CAO | HAO1 | 111.7° | 108.2° |
| OAT | CAO | HAO2 | 111.6° | 108.2° |
| CAO | OAT | CAR | 115.4° | 111.5° |
| HAO1 | CAO | HAO2 | 98.8° | 109.7° |
| OAT | CAR | NBC | 119.7° | 108.7° |
| OAT | CAR | HAR1 | 108.6° | 110.8° |
| OAT | CAR | HAR2 | 108.5° | 110.8° |
| NBC | CAR | HAR1 | 108.5° | 108.0° |
| NBC | CAR | HAR2 | 108.5° | 108.0° |
| CAR | NBC | CBB | 121.7° | 118.9° |
| CAR | NBC | CAY | 118.8° | 118.8° |
| HAR1 | CAR | HAR2 | 101.5° | 110.4° |
| CBB | NBC | CAY | 119.6° | 122.2° |
| NBC | CBB | OAB | 124.4° | 124.6° |
| NBC | CBB | NAS | 118.0° | 114.7° |
| NBC | CAY | CAZ | 123.1° | 122.4° |
| NBC | CAY | OAD | 142.7° | 114.8° |
| OAB | CBB | NAS | 117.5° | 120.8° |
| CBB | NAS | CBA | 121.6° | 126.8° |
| CBB | NAS | HAS | 118.7° | 116.6° |
| CBA | NAS | HAS | 119.7° | 116.6° |
| NAS | CBA | OAA | 116.0° | 123.0° |
| NAS | CBA | CAZ | 121.7° | 115.3° |
| OAA | CBA | CAZ | 122.3° | 121.7° |
| CBA | CAZ | CAY | 115.9° | 118.5° |
| CBA | CAZ | CAQ | 121.6° | 114.9° |
| CAZ | CAY | OAD | 91.8° | 122.8° |
| CAY | CAZ | CAQ | 122.5° | 126.6° |
| CAY | OAD | HAD | 142.7° | 109.6° |
| CAZ | CAQ | CAW | 111.8° | 112.3° |
| CAZ | CAQ | HAQ1 | 111.4° | 108.9° |
| CAZ | CAQ | HAQ2 | 111.4° | 108.7° |
| CAW | CAQ | HAQ1 | 111.4° | 109.9° |
| CAW | CAQ | HAQ2 | 111.3° | 110.5° |
| CAQ | CAW | CAK | 122.8° | 119.6° |
| CAQ | CAW | CAM | 117.8° | 119.6° |
| HAQ1 | CAQ | HAQ2 | 99.0° | 106.3° |
| CAK | CAW | CAM | 119.3° | 120.8° |
| CAW | CAK | CAH | 121.2° | 119.6° |
| CAW | CAK | HAK | 119.4° | 120.9° |
| CAW | CAM | CAX | 120.4° | 119.6° |
| CAW | CAM | HAM | 119.4° | 120.6° |
| CAH | CAK | HAK | 119.4° | 119.6° |
| CAK | CAH | CAL | 118.7° | 120.0° |
| CAK | CAH | HAH | 120.9° | 119.9° |
| CAL | CAH | HAH | 120.4° | 120.0° |
| CAH | CAL | CAX | 121.1° | 120.0° |
| CAH | CAL | HAL | 119.1° | 119.7° |
| CAX | CAL | HAL | 119.8° | 120.3° |
| CAL | CAX | CAM | 119.3° | 120.0° |
| CAL | CAX | OAU | 120.7° | 120.0° |
| CAX | CAM | HAM | 120.3° | 119.8° |
| CAM | CAX | OAU | 119.9° | 120.0° |
| CAX | OAU | CAP | 147.1° | 117.1° |
| OAU | CAP | CAV | 113.2° | 109.1° |
| OAU | CAP | HAP1 | 110.8° | 109.0° |
| OAU | CAP | HAP2 | 110.9° | 109.1° |
| CAV | CAP | HAP1 | 110.8° | 110.9° |
| CAV | CAP | HAP2 | 110.8° | 110.7° |
| CAP | CAV | CAJ | 120.4° | 119.7° |
| CAP | CAV | CAI | 119.4° | 119.7° |
| HAP1 | CAP | HAP2 | 99.5° | 107.9° |
| CAJ | CAV | CAI | 120.1° | 120.7° |
| CAV | CAJ | CAG | 119.2° | 119.7° |
| CAV | CAJ | HAJ | 120.5° | 120.8° |
| CAV | CAI | CAF | 120.6° | 119.6° |
| CAV | CAI | HAI | 120.1° | 120.8° |
| CAG | CAJ | HAJ | 120.2° | 119.5° |
| CAJ | CAG | CAE | 120.7° | 120.0° |
| CAJ | CAG | HAG | 119.3° | 120.0° |
| CAE | CAG | HAG | 120.0° | 120.1° |
| CAG | CAE | CAF | 120.3° | 120.0° |
| CAG | CAE | HAE | 120.1° | 120.0° |
| CAF | CAE | HAE | 119.6° | 120.0° |
| CAE | CAF | CAI | 119.1° | 120.0° |
| CAE | CAF | HAF | 120.4° | 120.0° |
| CAI | CAF | HAF | 120.5° | 120.0° |
| CAF | CAI | HAI | 119.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAN | CAO | HAN1 | 125.3° | 119.1° |
| OAC | CAN | CAO | HAN2 | 125.2° | 118.8° |
| OAC | CAN | HAN1 | HAN2 | 117.6° | 117.9° |
| OAC | CAN | CAO | OAT | 52.7° | 59.1° |
| OAC | CAN | CAO | HAO1 | 72.5° | 60.0° |
| OAC | CAN | CAO | HAO2 | 177.9° | 178.0° |
| HAC | OAC | CAN | CAO | 180.0° | 74.8° |
| HAC | OAC | CAN | HAN1 | 54.7° | 46.2° |
| HAC | OAC | CAN | HAN2 | 54.7° | 165.0° |
| CAO | CAN | HAN1 | HAN2 | 117.7° | 122.5° |
| CAN | CAO | OAT | HAO1 | 125.2° | 121.0° |
| CAN | CAO | OAT | HAO2 | 125.3° | 120.2° |
| CAN | CAO | HAO1 | HAO2 | 117.6° | 122.5° |
| CAN | CAO | OAT | CAR | 157.2° | 180.0° |
| HAN1 | CAN | CAO | OAT | 178.0° | 60.0° |
| HAN1 | CAN | CAO | HAO1 | 52.8° | 179.1° |
| HAN1 | CAN | CAO | HAO2 | 56.8° | 58.9° |
| HAN2 | CAN | CAO | OAT | 72.5° | 178.0° |
| HAN2 | CAN | CAO | HAO1 | 162.3° | 58.8° |
| HAN2 | CAN | CAO | HAO2 | 52.7° | 63.2° |
| OAT | CAO | HAO1 | HAO2 | 117.6° | 117.9° |
| CAO | OAT | CAR | NBC | 69.2° | 178.6° |
| CAO | OAT | CAR | HAR1 | 56.0° | 60.0° |
| CAO | OAT | CAR | HAR2 | 165.5° | 62.9° |
| HAO1 | CAO | OAT | CAR | 31.9° | 59.0° |
| HAO2 | CAO | OAT | CAR | 77.6° | 59.8° |
| OAT | CAR | NBC | HAR1 | 125.3° | 120.2° |
| OAT | CAR | NBC | HAR2 | 125.2° | 120.3° |
| OAT | CAR | HAR1 | HAR2 | 114.2° | 123.2° |
| OAT | CAR | NBC | CBB | 106.5° | 89.9° |
| OAT | CAR | NBC | CAY | 73.4° | 90.0° |
| NBC | CAR | HAR1 | HAR2 | 114.2° | 117.9° |
| CAR | NBC | CBB | CAY | 179.9° | 179.9° |
| CAR | NBC | CBB | OAB | 2.1° | 0.2° |
| CAR | NBC | CBB | NAS | 180.0° | 179.8° |
| CAR | NBC | CAY | CAZ | 179.7° | 179.9° |
| CAR | NBC | CAY | OAD | 23.3° | 0.4° |
| HAR1 | CAR | NBC | CBB | 18.8° | 30.3° |
| HAR1 | CAR | NBC | CAY | 161.3° | 149.8° |
| HAR2 | CAR | NBC | CBB | 128.3° | 149.7° |
| HAR2 | CAR | NBC | CAY | 51.8° | 30.3° |
| NBC | CBB | OAB | NAS | 177.9° | 179.9° |
| NBC | CBB | NAS | CBA | 0.1° | 0.0° |
| NBC | CBB | NAS | HAS | 179.9° | 180.0° |
| CBB | NBC | CAY | CAZ | 0.2° | 0.2° |
| CBB | NBC | CAY | OAD | 156.7° | 179.6° |
| CAY | NBC | CBB | OAB | 177.8° | 179.9° |
| CAY | NBC | CBB | NAS | 0.1° | 0.1° |
| NBC | CAY | CAZ | CBA | 0.5° | 0.7° |
| NBC | CAY | CAZ | OAD | 166.0° | 179.7° |
| NBC | CAY | CAZ | CAQ | 177.1° | 178.7° |
| NBC | CAY | OAD | HAD | 180.0° | 163.2° |
| OAB | CBB | NAS | CBA | 177.9° | 179.9° |
| OAB | CBB | NAS | HAS | 2.1° | 0.1° |
| CBB | NAS | CBA | HAS | 180.0° | 180.0° |
| CBB | NAS | CBA | OAA | 179.8° | 179.4° |
| CBB | NAS | CBA | CAZ | 0.2° | 0.5° |
| NAS | CBA | OAA | CAZ | 179.6° | 179.9° |
| NAS | CBA | CAZ | CAY | 0.4° | 0.8° |
| NAS | CBA | CAZ | CAQ | 177.2° | 178.6° |
| HAS | NAS | CBA | OAA | 0.2° | 0.6° |
| HAS | NAS | CBA | CAZ | 179.8° | 179.6° |
| OAA | CBA | CAZ | CAY | 180.0° | 179.1° |
| OAA | CBA | CAZ | CAQ | 2.5° | 1.5° |
| CBA | CAZ | CAY | CAQ | 177.6° | 179.3° |
| CBA | CAZ | CAY | OAD | 166.4° | 179.1° |
| CBA | CAZ | CAQ | CAW | 79.5° | 75.7° |
| CBA | CAZ | CAQ | HAQ1 | 45.8° | 162.3° |
| CBA | CAZ | CAQ | HAQ2 | 155.3° | 47.0° |
| CAY | CAZ | CAQ | CAW | 97.9° | 105.0° |
| CAY | CAZ | CAQ | HAQ1 | 136.8° | 17.0° |
| CAY | CAZ | CAQ | HAQ2 | 27.3° | 132.4° |
| CAZ | CAY | OAD | HAD | 19.5° | 16.6° |
| OAD | CAY | CAZ | CAQ | 11.1° | 1.6° |
| CAZ | CAQ | CAW | HAQ1 | 125.3° | 121.4° |
| CAZ | CAQ | CAW | HAQ2 | 125.3° | 121.6° |
| CAZ | CAQ | HAQ1 | HAQ2 | 117.3° | 116.9° |
| CAZ | CAQ | CAW | CAK | 110.6° | 135.0° |
| CAZ | CAQ | CAW | CAM | 68.0° | 45.0° |
| CAW | CAQ | HAQ1 | HAQ2 | 117.2° | 119.6° |
| CAQ | CAW | CAK | CAM | 178.6° | 179.9° |
| CAQ | CAW | CAK | CAH | 178.5° | 180.0° |
| CAQ | CAW | CAK | HAK | 1.6° | 0.0° |
| CAQ | CAW | CAM | CAX | 178.8° | 179.9° |
| CAQ | CAW | CAM | HAM | 1.3° | 0.0° |
| HAQ1 | CAQ | CAW | CAK | 14.7° | 103.6° |
| HAQ1 | CAQ | CAW | CAM | 166.7° | 76.4° |
| HAQ2 | CAQ | CAW | CAK | 124.1° | 13.4° |
| HAQ2 | CAQ | CAW | CAM | 57.3° | 166.5° |
| CAW | CAK | CAH | HAK | 180.0° | 180.0° |
| CAW | CAK | CAH | CAL | 0.1° | 0.0° |
| CAW | CAK | CAH | HAH | 179.9° | 179.9° |
| CAK | CAW | CAM | CAX | 0.2° | 0.0° |
| CAK | CAW | CAM | HAM | 179.9° | 179.9° |
| CAM | CAW | CAK | CAH | 0.1° | 0.0° |
| CAM | CAW | CAK | HAK | 179.9° | 180.0° |
| CAW | CAM | CAX | CAL | 0.6° | 0.0° |
| CAW | CAM | CAX | HAM | 179.9° | 179.9° |
| CAW | CAM | CAX | OAU | 176.0° | 179.9° |
| CAK | CAH | CAL | HAH | 180.0° | 179.9° |
| CAK | CAH | CAL | CAX | 0.5° | 0.0° |
| CAK | CAH | CAL | HAL | 179.6° | 179.9° |
| HAK | CAK | CAH | CAL | 180.0° | 180.0° |
| HAK | CAK | CAH | HAH | 0.0° | 0.1° |
| CAH | CAL | CAX | HAL | 179.9° | 179.9° |
| CAH | CAL | CAX | CAM | 0.7° | 0.0° |
| CAH | CAL | CAX | OAU | 175.8° | 180.0° |
| HAH | CAH | CAL | CAX | 179.5° | 179.9° |
| HAH | CAH | CAL | HAL | 0.4° | 0.0° |
| CAL | CAX | CAM | OAU | 176.6° | 179.9° |
| CAL | CAX | CAM | HAM | 179.5° | 180.0° |
| CAL | CAX | OAU | CAP | 84.6° | 180.0° |
| HAL | CAL | CAX | CAM | 179.4° | 179.9° |
| HAL | CAL | CAX | OAU | 4.1° | 0.0° |
| CAM | CAX | OAU | CAP | 91.9° | 0.0° |
| HAM | CAM | CAX | OAU | 3.9° | 0.1° |
| CAX | OAU | CAP | CAV | 29.9° | 178.7° |
| CAX | OAU | CAP | HAP1 | 95.3° | 60.0° |
| CAX | OAU | CAP | HAP2 | 155.2° | 57.6° |
| OAU | CAP | CAV | HAP1 | 125.3° | 120.1° |
| OAU | CAP | CAV | HAP2 | 125.3° | 120.1° |
| OAU | CAP | HAP1 | HAP2 | 116.7° | 118.4° |
| OAU | CAP | CAV | CAJ | 108.1° | 90.0° |
| OAU | CAP | CAV | CAI | 69.6° | 90.0° |
| CAV | CAP | HAP1 | HAP2 | 116.7° | 121.5° |
| CAP | CAV | CAJ | CAI | 177.7° | 180.0° |
| CAP | CAV | CAJ | CAG | 177.3° | 180.0° |
| CAP | CAV | CAJ | HAJ | 2.7° | 0.0° |
| CAP | CAV | CAI | CAF | 177.2° | 180.0° |
| CAP | CAV | CAI | HAI | 2.8° | 0.0° |
| HAP1 | CAP | CAV | CAJ | 17.2° | 30.1° |
| HAP1 | CAP | CAV | CAI | 165.1° | 149.9° |
| HAP2 | CAP | CAV | CAJ | 126.6° | 149.9° |
| HAP2 | CAP | CAV | CAI | 55.7° | 30.1° |
| CAV | CAJ | CAG | HAJ | 180.0° | 180.0° |
| CAV | CAJ | CAG | CAE | 0.2° | 0.0° |
| CAV | CAJ | CAG | HAG | 179.8° | 180.0° |
| CAJ | CAV | CAI | CAF | 0.5° | 0.0° |
| CAJ | CAV | CAI | HAI | 179.5° | 180.0° |
| CAI | CAV | CAJ | CAG | 0.4° | 0.0° |
| CAI | CAV | CAJ | HAJ | 179.6° | 180.0° |
| CAV | CAI | CAF | CAE | 0.4° | 0.0° |
| CAV | CAI | CAF | HAI | 180.0° | 180.0° |
| CAV | CAI | CAF | HAF | 179.5° | 180.0° |
| CAJ | CAG | CAE | HAG | 180.0° | 180.0° |
| CAJ | CAG | CAE | CAF | 0.1° | 0.0° |
| CAJ | CAG | CAE | HAE | 179.9° | 180.0° |
| HAJ | CAJ | CAG | CAE | 179.8° | 180.0° |
| HAJ | CAJ | CAG | HAG | 0.2° | 0.0° |
| CAG | CAE | CAF | HAE | 180.0° | 180.0° |
| CAG | CAE | CAF | CAI | 0.2° | 0.0° |
| CAG | CAE | CAF | HAF | 179.7° | 180.0° |
| HAG | CAG | CAE | CAF | 179.9° | 180.0° |
| HAG | CAG | CAE | HAE | 0.1° | 0.0° |
| CAE | CAF | CAI | HAF | 180.0° | 180.0° |
| CAE | CAF | CAI | HAI | 179.6° | 180.0° |
| HAE | CAE | CAF | CAI | 179.8° | 180.0° |
| HAE | CAE | CAF | HAF | 0.3° | 0.0° |
| HAF | CAF | CAI | HAI | 0.5° | 0.0° |
