4BB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAY | sing | 1.53Å | 1.52Å | |
| CAY | CAB | sing | 1.53Å | 1.52Å | |
| CAY | CAC | sing | 1.53Å | 1.52Å | |
| CAY | CAW | sing | 1.51Å | 1.51Å | |
| CAW | CAM | doub | 1.38Å | 1.38Å | Aromatic |
| CAW | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CAS | doub | 1.40Å | 1.38Å | Aromatic |
| CAL | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAQ | sing | 1.48Å | 1.52Å | |
| CAQ | OAD | doub | 1.22Å | 1.23Å | |
| CAQ | NAP | sing | 1.35Å | 1.34Å | |
| NAP | NAO | sing | 1.40Å | 1.23Å | |
| NAO | CAI | doub | 1.30Å | 1.32Å | |
| CAI | CAT | sing | 1.47Å | 1.39Å | |
| CAT | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAT | CAV | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | BRAG | sing | 1.89Å | 1.88Å | |
| CAR | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | OAE | sing | 1.36Å | 1.36Å | |
| CAU | CAX | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | BRAH | sing | 1.89Å | 1.89Å | |
| CAX | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| CAV | OAF | sing | 1.36Å | 1.36Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAP | HNAP | sing | 0.97Å | 1.00Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAY | CAB | 109.7° | 109.5° |
| CAA | CAY | CAC | 110.5° | 109.4° |
| CAA | CAY | CAW | 109.5° | 109.5° |
| CAY | CAA | HAA | 109.5° | 109.4° |
| CAY | CAA | HAAA | 109.5° | 109.5° |
| CAY | CAA | HAAB | 109.5° | 109.5° |
| CAB | CAY | CAC | 111.6° | 109.5° |
| CAB | CAY | CAW | 108.1° | 109.5° |
| CAY | CAB | HAB | 109.5° | 109.5° |
| CAY | CAB | HABA | 109.5° | 109.4° |
| CAY | CAB | HABB | 109.5° | 109.4° |
| CAC | CAY | CAW | 107.2° | 109.5° |
| CAY | CAC | HAC | 109.5° | 109.5° |
| CAY | CAC | HACA | 109.5° | 109.5° |
| CAY | CAC | HACB | 109.4° | 109.5° |
| CAY | CAW | CAM | 119.7° | 119.9° |
| CAY | CAW | CAL | 120.0° | 119.9° |
| CAM | CAW | CAL | 120.4° | 120.3° |
| CAW | CAM | CAK | 120.8° | 120.2° |
| CAW | CAM | HAM | 119.6° | 119.9° |
| CAW | CAL | CAJ | 118.8° | 120.2° |
| CAW | CAL | HAL | 120.6° | 119.9° |
| CAM | CAK | CAS | 119.2° | 119.8° |
| CAK | CAM | HAM | 119.6° | 119.9° |
| CAM | CAK | HAK | 120.4° | 120.1° |
| CAK | CAS | CAJ | 120.0° | 119.7° |
| CAK | CAS | CAQ | 121.5° | 120.1° |
| CAS | CAK | HAK | 120.4° | 120.1° |
| CAL | CAJ | CAS | 120.8° | 119.9° |
| CAJ | CAL | HAL | 120.6° | 119.9° |
| CAL | CAJ | HAJ | 119.6° | 120.1° |
| CAJ | CAS | CAQ | 118.5° | 120.2° |
| CAS | CAJ | HAJ | 119.6° | 120.1° |
| CAS | CAQ | OAD | 118.2° | 120.0° |
| CAS | CAQ | NAP | 117.0° | 120.0° |
| OAD | CAQ | NAP | 124.8° | 120.0° |
| CAQ | NAP | NAO | 120.1° | 120.0° |
| CAQ | NAP | HNAP | 120.0° | 120.0° |
| NAP | NAO | CAI | 118.3° | 120.0° |
| NAO | NAP | HNAP | 120.0° | 120.0° |
| NAO | CAI | CAT | 125.0° | 120.0° |
| NAO | CAI | HAI | 117.5° | 120.0° |
| CAI | CAT | CAN | 121.4° | 120.1° |
| CAI | CAT | CAV | 118.5° | 120.2° |
| CAT | CAI | HAI | 117.4° | 120.0° |
| CAN | CAT | CAV | 120.1° | 119.7° |
| CAT | CAN | CAR | 120.0° | 119.9° |
| CAT | CAN | HAN | 120.0° | 120.0° |
| CAT | CAV | CAX | 120.2° | 119.8° |
| CAT | CAV | OAF | 120.4° | 120.1° |
| CAN | CAR | BRAG | 119.4° | 119.9° |
| CAN | CAR | CAU | 119.9° | 120.2° |
| CAR | CAN | HAN | 120.0° | 120.0° |
| BRAG | CAR | CAU | 120.6° | 119.9° |
| CAR | CAU | OAE | 120.2° | 119.9° |
| CAR | CAU | CAX | 120.2° | 120.3° |
| OAE | CAU | CAX | 119.7° | 119.9° |
| CAU | OAE | HOAE | 109.5° | 114.0° |
| CAU | CAX | BRAH | 121.4° | 120.0° |
| CAU | CAX | CAV | 119.7° | 120.0° |
| BRAH | CAX | CAV | 118.9° | 120.0° |
| CAX | CAV | OAF | 119.4° | 120.1° |
| CAV | OAF | HOAF | 109.5° | 114.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.4° |
| HACA | CAC | HACB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAY | CAB | CAC | 122.9° | 120.0° |
| CAA | CAY | CAB | CAW | 119.4° | 120.0° |
| CAA | CAY | CAC | CAW | 119.3° | 120.0° |
| CAA | CAY | CAW | CAM | 166.9° | 60.0° |
| CAA | CAY | CAW | CAL | 13.2° | 120.3° |
| CAY | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAY | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAY | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAY | CAB | HAB | 54.2° | 60.0° |
| CAA | CAY | CAB | HABA | 174.2° | 180.0° |
| CAA | CAY | CAB | HABB | 65.8° | 60.0° |
| CAA | CAY | CAC | HAC | 128.5° | 60.0° |
| CAA | CAY | CAC | HACA | 111.5° | 180.0° |
| CAA | CAY | CAC | HACB | 8.5° | 60.1° |
| CAB | CAY | CAC | CAW | 118.3° | 120.0° |
| CAB | CAY | CAW | CAM | 73.6° | 60.0° |
| CAB | CAY | CAW | CAL | 106.4° | 119.7° |
| CAB | CAY | CAA | HAA | 178.3° | 60.0° |
| CAB | CAY | CAA | HAAA | 58.3° | 179.9° |
| CAB | CAY | CAA | HAAB | 61.7° | 60.0° |
| CAY | CAB | HAB | HABA | 120.0° | 120.0° |
| CAY | CAB | HAB | HABB | 120.0° | 120.0° |
| CAY | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAY | CAC | HAC | 6.0° | 179.9° |
| CAB | CAY | CAC | HACA | 126.0° | 60.0° |
| CAB | CAY | CAC | HACB | 113.9° | 59.9° |
| CAC | CAY | CAW | CAM | 46.9° | 180.0° |
| CAC | CAY | CAW | CAL | 133.1° | 0.3° |
| CAC | CAY | CAA | HAA | 58.1° | 180.0° |
| CAC | CAY | CAA | HAAA | 178.1° | 60.0° |
| CAC | CAY | CAA | HAAB | 61.9° | 60.0° |
| CAC | CAY | CAB | HAB | 177.0° | 60.0° |
| CAC | CAY | CAB | HABA | 62.9° | 60.0° |
| CAC | CAY | CAB | HABB | 57.0° | 180.0° |
| CAY | CAC | HAC | HACA | 120.0° | 120.1° |
| CAY | CAC | HAC | HACB | 120.0° | 120.1° |
| CAY | CAC | HACA | HACB | 120.0° | 120.0° |
| CAY | CAW | CAM | CAL | 180.0° | 179.7° |
| CAY | CAW | CAM | CAK | 180.0° | 180.0° |
| CAY | CAW | CAL | CAJ | 179.8° | 180.0° |
| CAW | CAY | CAA | HAA | 59.8° | 60.0° |
| CAW | CAY | CAA | HAAA | 60.2° | 60.0° |
| CAW | CAY | CAA | HAAB | 179.8° | 180.0° |
| CAW | CAY | CAB | HAB | 65.2° | 180.0° |
| CAW | CAY | CAB | HABA | 54.8° | 60.0° |
| CAW | CAY | CAB | HABB | 174.8° | 60.0° |
| CAW | CAY | CAC | HAC | 112.2° | 60.0° |
| CAW | CAY | CAC | HACA | 7.8° | 60.1° |
| CAW | CAY | CAC | HACB | 127.8° | 180.0° |
| CAY | CAW | CAM | HAM | 0.0° | 0.1° |
| CAY | CAW | CAL | HAL | 0.2° | 0.0° |
| CAW | CAM | CAK | HAM | 180.0° | 179.9° |
| CAW | CAM | CAK | CAS | 0.1° | 0.0° |
| CAM | CAW | CAL | CAJ | 0.2° | 0.3° |
| CAW | CAM | CAK | HAK | 179.9° | 180.0° |
| CAM | CAW | CAL | HAL | 179.8° | 179.7° |
| CAL | CAW | CAM | CAK | 0.0° | 0.3° |
| CAW | CAL | CAJ | HAL | 180.0° | 180.0° |
| CAW | CAL | CAJ | CAS | 0.3° | 0.0° |
| CAL | CAW | CAM | HAM | 180.0° | 179.8° |
| CAW | CAL | CAJ | HAJ | 179.7° | 180.0° |
| CAM | CAK | CAS | HAK | 180.0° | 180.0° |
| CAM | CAK | CAS | CAJ | 0.1° | 0.3° |
| CAM | CAK | CAS | CAQ | 179.7° | 180.0° |
| CAK | CAS | CAJ | CAL | 0.1° | 0.3° |
| CAK | CAS | CAJ | CAQ | 179.8° | 179.7° |
| CAK | CAS | CAQ | OAD | 144.2° | 0.0° |
| CAK | CAS | CAQ | NAP | 35.6° | 180.0° |
| CAS | CAK | CAM | HAM | 179.9° | 179.9° |
| CAK | CAS | CAJ | HAJ | 179.9° | 179.7° |
| CAL | CAJ | CAS | HAJ | 180.0° | 180.0° |
| CAL | CAJ | CAS | CAQ | 179.9° | 180.0° |
| CAJ | CAS | CAQ | OAD | 35.5° | 179.8° |
| CAJ | CAS | CAQ | NAP | 144.6° | 0.3° |
| CAJ | CAS | CAK | HAK | 179.9° | 179.8° |
| CAS | CAJ | CAL | HAL | 179.8° | 180.0° |
| CAS | CAQ | OAD | NAP | 179.9° | 180.0° |
| CAS | CAQ | NAP | NAO | 179.4° | 180.0° |
| CAQ | CAS | CAK | HAK | 0.3° | 0.0° |
| CAQ | CAS | CAJ | HAJ | 0.1° | 0.0° |
| CAS | CAQ | NAP | HNAP | 0.5° | 0.0° |
| OAD | CAQ | NAP | NAO | 0.7° | 0.0° |
| OAD | CAQ | NAP | HNAP | 179.3° | 180.0° |
| CAQ | NAP | NAO | HNAP | 180.0° | 180.0° |
| CAQ | NAP | NAO | CAI | 0.9° | 180.0° |
| NAP | NAO | CAI | CAT | 177.3° | 180.0° |
| NAP | NAO | CAI | HAI | 2.7° | 0.0° |
| NAO | CAI | CAT | HAI | 180.0° | 180.0° |
| NAO | CAI | CAT | CAN | 8.0° | 180.0° |
| NAO | CAI | CAT | CAV | 173.3° | 0.3° |
| CAI | NAO | NAP | HNAP | 179.0° | 0.0° |
| CAI | CAT | CAN | CAV | 178.7° | 179.7° |
| CAI | CAT | CAN | CAR | 178.8° | 180.0° |
| CAI | CAT | CAV | CAX | 179.0° | 179.8° |
| CAI | CAT | CAV | OAF | 1.3° | 0.0° |
| CAI | CAT | CAN | HAN | 1.1° | 0.0° |
| CAT | CAN | CAR | HAN | 180.0° | 180.0° |
| CAT | CAN | CAR | BRAG | 180.0° | 180.0° |
| CAT | CAN | CAR | CAU | 0.0° | 0.1° |
| CAN | CAT | CAV | CAX | 0.3° | 0.6° |
| CAN | CAT | CAV | OAF | 179.9° | 179.7° |
| CAN | CAT | CAI | HAI | 172.0° | 0.0° |
| CAV | CAT | CAN | CAR | 0.1° | 0.3° |
| CAT | CAV | CAX | CAU | 0.3° | 0.6° |
| CAT | CAV | CAX | BRAH | 179.8° | 179.8° |
| CAT | CAV | CAX | OAF | 179.7° | 179.7° |
| CAV | CAT | CAI | HAI | 6.7° | 179.7° |
| CAV | CAT | CAN | HAN | 179.8° | 179.7° |
| CAT | CAV | OAF | HOAF | 128.5° | 89.9° |
| CAN | CAR | BRAG | CAU | 180.0° | 179.9° |
| CAN | CAR | CAU | OAE | 179.9° | 180.0° |
| CAN | CAR | CAU | CAX | 0.0° | 0.1° |
| BRAG | CAR | CAU | OAE | 0.0° | 0.1° |
| BRAG | CAR | CAU | CAX | 179.9° | 180.0° |
| BRAG | CAR | CAN | HAN | 0.1° | 0.0° |
| CAR | CAU | OAE | CAX | 179.9° | 179.9° |
| CAR | CAU | CAX | BRAH | 179.9° | 180.0° |
| CAR | CAU | CAX | CAV | 0.2° | 0.3° |
| CAU | CAR | CAN | HAN | 180.0° | 180.0° |
| CAR | CAU | OAE | HOAE | 48.3° | 90.1° |
| OAE | CAU | CAX | BRAH | 0.0° | 0.1° |
| OAE | CAU | CAX | CAV | 179.9° | 179.8° |
| CAU | CAX | BRAH | CAV | 179.9° | 179.6° |
| CAU | CAX | CAV | OAF | 180.0° | 179.7° |
| CAX | CAU | OAE | HOAE | 131.6° | 90.0° |
| BRAH | CAX | CAV | OAF | 0.1° | 0.1° |
| CAX | CAV | OAF | HOAF | 51.8° | 89.8° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 119.9° |
| HAM | CAM | CAK | HAK | 0.1° | 0.0° |
| HAL | CAL | CAJ | HAJ | 0.2° | 0.0° |
