BB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAB | CAN | sing | 1.39Å | 1.38Å | |
| NAB | CAQ | sing | 1.46Å | 1.46Å | |
| NAB | CAR | sing | 1.46Å | 1.46Å | |
| CAF | CAG | sing | 1.47Å | 1.53Å | |
| CAF | CAS | sing | 1.51Å | 1.56Å | |
| CAF | OAU | doub | 1.21Å | 1.26Å | |
| CAG | CAH | doub | 1.41Å | 1.38Å | Aromatic |
| CAG | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAI | sing | 1.36Å | 1.38Å | Aromatic |
| CAI | CAJ | doub | 1.41Å | 1.38Å | Aromatic |
| CAJ | CAK | sing | 1.42Å | 1.40Å | Aromatic |
| CAJ | CAM | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | CAL | doub | 1.40Å | 1.41Å | Aromatic |
| CAK | CAP | sing | 1.41Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAO | sing | 1.40Å | 1.40Å | Aromatic |
| CAO | CAP | doub | 1.36Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAQ | HAQB | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAR | HARB | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | NAB | CAQ | 123.3° | 120.0° |
| CAN | NAB | CAR | 122.3° | 120.0° |
| NAB | CAN | CAM | 122.3° | 119.6° |
| NAB | CAN | CAO | 120.8° | 119.7° |
| CAQ | NAB | CAR | 114.4° | 120.0° |
| NAB | CAQ | HAQ | 109.5° | 109.5° |
| NAB | CAQ | HAQA | 109.5° | 109.5° |
| NAB | CAQ | HAQB | 109.5° | 109.5° |
| NAB | CAR | HAR | 109.5° | 109.5° |
| NAB | CAR | HARA | 109.4° | 109.5° |
| NAB | CAR | HARB | 109.5° | 109.5° |
| CAG | CAF | CAS | 121.7° | 120.0° |
| CAG | CAF | OAU | 117.0° | 120.0° |
| CAF | CAG | CAH | 114.5° | 119.8° |
| CAF | CAG | CAL | 127.9° | 119.8° |
| CAS | CAF | OAU | 121.3° | 120.0° |
| CAF | CAS | HAS | 109.5° | 109.4° |
| CAF | CAS | HASA | 109.5° | 109.5° |
| CAF | CAS | HASB | 109.4° | 109.4° |
| CAH | CAG | CAL | 117.6° | 120.5° |
| CAG | CAH | CAI | 122.0° | 120.8° |
| CAG | CAH | HAH | 119.0° | 119.6° |
| CAG | CAL | CAK | 120.1° | 119.4° |
| CAG | CAL | HAL | 120.0° | 120.3° |
| CAH | CAI | CAJ | 121.6° | 120.1° |
| CAI | CAH | HAH | 119.0° | 119.7° |
| CAH | CAI | HAI | 119.2° | 119.9° |
| CAI | CAJ | CAK | 117.7° | 119.7° |
| CAI | CAJ | CAM | 119.8° | 120.9° |
| CAJ | CAI | HAI | 119.2° | 120.0° |
| CAK | CAJ | CAM | 122.5° | 119.4° |
| CAJ | CAK | CAL | 121.0° | 119.5° |
| CAJ | CAK | CAP | 117.0° | 119.6° |
| CAJ | CAM | CAN | 120.2° | 119.5° |
| CAJ | CAM | HAM | 119.9° | 120.2° |
| CAL | CAK | CAP | 122.0° | 120.9° |
| CAK | CAL | HAL | 119.9° | 120.3° |
| CAK | CAP | CAO | 121.1° | 119.9° |
| CAK | CAP | HAP | 119.4° | 120.0° |
| CAM | CAN | CAO | 116.9° | 120.8° |
| CAN | CAM | HAM | 119.9° | 120.3° |
| CAN | CAO | CAP | 122.2° | 120.9° |
| CAN | CAO | HAO | 118.9° | 119.6° |
| CAP | CAO | HAO | 118.9° | 119.5° |
| CAO | CAP | HAP | 119.5° | 120.1° |
| HAQ | CAQ | HAQA | 109.5° | 109.4° |
| HAQ | CAQ | HAQB | 109.5° | 109.4° |
| HAQA | CAQ | HAQB | 109.5° | 109.5° |
| HAR | CAR | HARA | 109.5° | 109.5° |
| HAR | CAR | HARB | 109.4° | 109.4° |
| HARA | CAR | HARB | 109.5° | 109.5° |
| HAS | CAS | HASA | 109.5° | 109.6° |
| HAS | CAS | HASB | 109.5° | 109.5° |
| HASA | CAS | HASB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | NAB | CAQ | CAR | 179.1° | 179.7° |
| NAB | CAN | CAM | CAJ | 179.9° | 180.0° |
| NAB | CAN | CAM | CAO | 179.8° | 180.0° |
| NAB | CAN | CAO | CAP | 179.5° | 180.0° |
| NAB | CAN | CAM | HAM | 0.1° | 0.1° |
| NAB | CAN | CAO | HAO | 0.5° | 0.0° |
| CAN | NAB | CAQ | HAQ | 180.0° | 60.0° |
| CAN | NAB | CAQ | HAQA | 60.0° | 180.0° |
| CAN | NAB | CAQ | HAQB | 60.0° | 60.0° |
| CAN | NAB | CAR | HAR | 180.0° | 90.0° |
| CAN | NAB | CAR | HARA | 60.0° | 150.0° |
| CAN | NAB | CAR | HARB | 60.0° | 30.0° |
| CAQ | NAB | CAN | CAM | 1.0° | 0.0° |
| CAQ | NAB | CAN | CAO | 178.7° | 180.0° |
| NAB | CAQ | HAQ | HAQA | 120.0° | 119.9° |
| NAB | CAQ | HAQ | HAQB | 120.0° | 120.0° |
| NAB | CAQ | HAQA | HAQB | 120.0° | 120.1° |
| CAQ | NAB | CAR | HAR | 0.9° | 90.3° |
| CAQ | NAB | CAR | HARA | 120.9° | 29.7° |
| CAQ | NAB | CAR | HARB | 119.0° | 149.7° |
| CAR | NAB | CAN | CAM | 180.0° | 179.7° |
| CAR | NAB | CAN | CAO | 0.3° | 0.3° |
| CAR | NAB | CAQ | HAQ | 1.0° | 119.7° |
| CAR | NAB | CAQ | HAQA | 119.1° | 0.2° |
| CAR | NAB | CAQ | HAQB | 121.0° | 120.3° |
| NAB | CAR | HAR | HARA | 120.0° | 120.0° |
| NAB | CAR | HAR | HARB | 120.0° | 120.0° |
| NAB | CAR | HARA | HARB | 120.0° | 120.0° |
| CAG | CAF | CAS | OAU | 178.8° | 180.0° |
| CAF | CAG | CAH | CAL | 178.1° | 179.8° |
| CAF | CAG | CAH | CAI | 179.6° | 180.0° |
| CAF | CAG | CAL | CAK | 178.3° | 179.7° |
| CAF | CAG | CAH | HAH | 0.4° | 0.0° |
| CAF | CAG | CAL | HAL | 1.7° | 0.1° |
| CAG | CAF | CAS | HAS | 178.8° | 60.0° |
| CAG | CAF | CAS | HASA | 61.2° | 180.0° |
| CAG | CAF | CAS | HASB | 58.9° | 60.0° |
| CAS | CAF | CAG | CAH | 160.2° | 0.0° |
| CAS | CAF | CAG | CAL | 17.7° | 179.8° |
| CAF | CAS | HAS | HASA | 120.0° | 120.0° |
| CAF | CAS | HAS | HASB | 120.0° | 119.9° |
| CAF | CAS | HASA | HASB | 120.0° | 119.9° |
| OAU | CAF | CAG | CAH | 20.9° | 180.0° |
| OAU | CAF | CAG | CAL | 161.1° | 0.2° |
| OAU | CAF | CAS | HAS | 0.0° | 120.0° |
| OAU | CAF | CAS | HASA | 120.0° | 0.1° |
| OAU | CAF | CAS | HASB | 120.0° | 120.0° |
| CAG | CAH | CAI | HAH | 180.0° | 180.0° |
| CAG | CAH | CAI | CAJ | 1.6° | 0.0° |
| CAH | CAG | CAL | CAK | 0.4° | 0.5° |
| CAG | CAH | CAI | HAI | 178.4° | 180.0° |
| CAH | CAG | CAL | HAL | 179.6° | 179.7° |
| CAL | CAG | CAH | CAI | 1.4° | 0.3° |
| CAG | CAL | CAK | CAJ | 0.4° | 0.5° |
| CAG | CAL | CAK | HAL | 180.0° | 179.8° |
| CAG | CAL | CAK | CAP | 179.5° | 179.7° |
| CAL | CAG | CAH | HAH | 178.6° | 179.8° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.8° | 0.0° |
| CAH | CAI | CAJ | CAM | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAM | 179.2° | 179.9° |
| CAI | CAJ | CAK | CAL | 0.2° | 0.3° |
| CAI | CAJ | CAK | CAP | 179.4° | 179.9° |
| CAI | CAJ | CAM | CAN | 179.5° | 180.0° |
| CAJ | CAI | CAH | HAH | 178.4° | 180.0° |
| CAI | CAJ | CAM | HAM | 0.5° | 0.1° |
| CAJ | CAK | CAL | CAP | 179.1° | 179.8° |
| CAK | CAJ | CAM | CAN | 0.3° | 0.0° |
| CAJ | CAK | CAP | CAO | 0.5° | 0.0° |
| CAK | CAJ | CAI | HAI | 179.2° | 180.0° |
| CAJ | CAK | CAL | HAL | 179.6° | 179.7° |
| CAK | CAJ | CAM | HAM | 179.7° | 180.0° |
| CAJ | CAK | CAP | HAP | 179.5° | 180.0° |
| CAM | CAJ | CAK | CAL | 179.0° | 179.8° |
| CAM | CAJ | CAK | CAP | 0.1° | 0.0° |
| CAJ | CAM | CAN | HAM | 180.0° | 179.9° |
| CAJ | CAM | CAN | CAO | 0.1° | 0.0° |
| CAM | CAJ | CAI | HAI | 0.0° | 0.0° |
| CAL | CAK | CAP | CAO | 179.6° | 179.8° |
| CAL | CAK | CAP | HAP | 0.4° | 0.1° |
| CAK | CAP | CAO | CAN | 1.0° | 0.0° |
| CAK | CAP | CAO | HAP | 180.0° | 179.9° |
| CAP | CAK | CAL | HAL | 0.5° | 0.1° |
| CAK | CAP | CAO | HAO | 179.0° | 180.0° |
| CAM | CAN | CAO | CAP | 0.8° | 0.0° |
| CAM | CAN | CAO | HAO | 179.2° | 180.0° |
| CAN | CAO | CAP | HAO | 180.0° | 180.0° |
| CAO | CAN | CAM | HAM | 179.8° | 180.0° |
| CAN | CAO | CAP | HAP | 179.0° | 180.0° |
| HAH | CAH | CAI | HAI | 1.7° | 0.0° |
| HAO | CAO | CAP | HAP | 1.0° | 0.1° |
| HAQ | CAQ | HAQA | HAQB | 120.0° | 120.0° |
| HAR | CAR | HARA | HARB | 120.0° | 119.9° |
| HAS | CAS | HASA | HASB | 120.0° | 120.1° |
