3G5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BRE | CAO | sing | 1.89Å | 1.93Å | |
| CAK | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| BRF | CAQ | sing | 1.89Å | 1.88Å | |
| CAQ | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.40Å | 1.39Å | Aromatic |
| CAW | OAM | sing | 1.35Å | 1.37Å | |
| CAV | CAU | sing | 1.48Å | 1.39Å | |
| OAM | CAT | sing | 1.34Å | 1.36Å | |
| CAU | OAB | doub | 1.22Å | 1.23Å | |
| CAU | CAS | sing | 1.42Å | 1.39Å | |
| CAT | CAS | doub | 1.36Å | 1.40Å | |
| CAT | CAR | sing | 1.47Å | 1.40Å | |
| CAS | OAD | sing | 1.36Å | 1.35Å | |
| CAJ | CAR | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAH | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAN | sing | 1.48Å | 1.39Å | |
| OAA | CAN | doub | 1.21Å | 1.25Å | |
| CAN | OAC | sing | 1.35Å | 1.25Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| OAC | H3 | sing | 0.97Å | 0.95Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| OAD | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BRE | CAO | CAK | 119.9° | 119.8° |
| BRE | CAO | CAL | 120.4° | 119.9° |
| CAO | CAK | CAQ | 120.1° | 120.7° |
| CAK | CAO | CAL | 119.7° | 120.2° |
| CAO | CAK | H6 | 119.9° | 119.7° |
| CAK | CAQ | BRF | 121.0° | 120.1° |
| CAK | CAQ | CAW | 119.1° | 119.9° |
| CAQ | CAK | H6 | 119.9° | 119.6° |
| CAO | CAL | CAV | 120.6° | 119.6° |
| CAO | CAL | H7 | 119.7° | 120.2° |
| BRF | CAQ | CAW | 119.9° | 120.0° |
| CAQ | CAW | CAV | 122.1° | 119.3° |
| CAQ | CAW | OAM | 117.3° | 120.8° |
| CAL | CAV | CAW | 118.4° | 120.2° |
| CAL | CAV | CAU | 121.6° | 121.3° |
| CAV | CAL | H7 | 119.7° | 120.2° |
| CAV | CAW | OAM | 120.6° | 119.9° |
| CAW | CAV | CAU | 120.0° | 118.5° |
| CAW | OAM | CAT | 121.4° | 122.4° |
| CAV | CAU | OAB | 121.3° | 121.4° |
| CAV | CAU | CAS | 117.7° | 117.3° |
| OAM | CAT | CAS | 117.9° | 122.5° |
| OAM | CAT | CAR | 113.3° | 118.8° |
| OAB | CAU | CAS | 121.0° | 121.3° |
| CAU | CAS | CAT | 122.5° | 119.4° |
| CAU | CAS | OAD | 117.2° | 120.3° |
| CAS | CAT | CAR | 128.8° | 118.8° |
| CAT | CAS | OAD | 120.3° | 120.3° |
| CAT | CAR | CAJ | 115.8° | 120.0° |
| CAT | CAR | CAI | 124.8° | 120.0° |
| CAS | OAD | H8 | 109.5° | 113.9° |
| CAR | CAJ | CAH | 120.4° | 120.0° |
| CAJ | CAR | CAI | 119.4° | 120.0° |
| CAR | CAJ | H5 | 119.8° | 120.0° |
| CAJ | CAH | CAP | 119.9° | 120.0° |
| CAJ | CAH | H4 | 120.1° | 120.0° |
| CAH | CAJ | H5 | 119.8° | 120.0° |
| CAR | CAI | CAG | 120.3° | 120.0° |
| CAR | CAI | H1 | 119.9° | 120.0° |
| CAH | CAP | CAG | 120.5° | 120.0° |
| CAH | CAP | CAN | 118.5° | 120.0° |
| CAP | CAH | H4 | 120.1° | 120.0° |
| CAI | CAG | CAP | 119.5° | 120.0° |
| CAG | CAI | H1 | 119.8° | 120.1° |
| CAI | CAG | H2 | 120.3° | 120.0° |
| CAG | CAP | CAN | 121.0° | 120.0° |
| CAP | CAG | H2 | 120.3° | 120.0° |
| CAP | CAN | OAA | 119.6° | 120.0° |
| CAP | CAN | OAC | 119.9° | 120.0° |
| OAA | CAN | OAC | 120.4° | 120.0° |
| CAN | OAC | H3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BRE | CAO | CAK | CAL | 179.9° | 179.9° |
| BRE | CAO | CAK | CAQ | 179.9° | 180.0° |
| BRE | CAO | CAL | CAV | 179.5° | 180.0° |
| BRE | CAO | CAK | H6 | 0.1° | 0.1° |
| BRE | CAO | CAL | H7 | 0.5° | 0.1° |
| CAO | CAK | CAQ | H6 | 180.0° | 179.9° |
| CAO | CAK | CAQ | BRF | 179.9° | 180.0° |
| CAO | CAK | CAQ | CAW | 0.5° | 0.1° |
| CAK | CAO | CAL | CAV | 0.6° | 0.0° |
| CAK | CAO | CAL | H7 | 179.5° | 180.0° |
| CAQ | CAK | CAO | CAL | 0.0° | 0.1° |
| CAK | CAQ | BRF | CAW | 179.4° | 179.9° |
| CAK | CAQ | CAW | CAV | 0.4° | 0.0° |
| CAK | CAQ | CAW | OAM | 179.2° | 180.0° |
| CAO | CAL | CAV | H7 | 180.0° | 180.0° |
| CAO | CAL | CAV | CAW | 0.7° | 0.0° |
| CAO | CAL | CAV | CAU | 179.1° | 179.7° |
| CAL | CAO | CAK | H6 | 179.9° | 180.0° |
| BRF | CAQ | CAW | CAV | 179.8° | 180.0° |
| BRF | CAQ | CAW | OAM | 1.4° | 0.1° |
| BRF | CAQ | CAK | H6 | 0.1° | 0.1° |
| CAQ | CAW | CAV | CAL | 0.2° | 0.0° |
| CAQ | CAW | CAV | OAM | 178.8° | 180.0° |
| CAQ | CAW | CAV | CAU | 178.7° | 179.7° |
| CAQ | CAW | OAM | CAT | 178.9° | 179.7° |
| CAW | CAQ | CAK | H6 | 179.5° | 180.0° |
| CAL | CAV | CAW | CAU | 178.5° | 179.7° |
| CAL | CAV | CAW | OAM | 178.6° | 180.0° |
| CAL | CAV | CAU | OAB | 2.1° | 0.3° |
| CAL | CAV | CAU | CAS | 178.4° | 179.7° |
| CAV | CAW | OAM | CAT | 0.0° | 0.3° |
| CAW | CAV | CAU | OAB | 179.5° | 180.0° |
| CAW | CAV | CAU | CAS | 0.1° | 0.0° |
| CAW | CAV | CAL | H7 | 179.3° | 180.0° |
| OAM | CAW | CAV | CAU | 0.1° | 0.3° |
| CAW | OAM | CAT | CAS | 0.3° | 0.0° |
| CAW | OAM | CAT | CAR | 180.0° | 180.0° |
| CAV | CAU | OAB | CAS | 179.6° | 180.0° |
| CAV | CAU | CAS | CAT | 0.4° | 0.3° |
| CAV | CAU | CAS | OAD | 179.9° | 180.0° |
| CAU | CAV | CAL | H7 | 0.9° | 0.3° |
| OAM | CAT | CAS | CAU | 0.5° | 0.3° |
| OAM | CAT | CAS | CAR | 179.6° | 180.0° |
| OAM | CAT | CAS | OAD | 179.8° | 180.0° |
| OAM | CAT | CAR | CAJ | 5.9° | 47.5° |
| OAM | CAT | CAR | CAI | 175.9° | 132.5° |
| OAB | CAU | CAS | CAT | 179.2° | 179.7° |
| OAB | CAU | CAS | OAD | 0.5° | 0.0° |
| CAU | CAS | CAT | OAD | 179.7° | 179.7° |
| CAU | CAS | CAT | CAR | 179.9° | 179.7° |
| CAU | CAS | OAD | H8 | 0.2° | 0.0° |
| CAS | CAT | CAR | CAJ | 174.4° | 132.6° |
| CAS | CAT | CAR | CAI | 3.8° | 47.4° |
| CAT | CAS | OAD | H8 | 179.5° | 179.7° |
| CAR | CAT | CAS | OAD | 0.2° | 0.0° |
| CAT | CAR | CAJ | CAI | 178.3° | 180.0° |
| CAT | CAR | CAJ | CAH | 179.9° | 180.0° |
| CAT | CAR | CAI | CAG | 179.7° | 180.0° |
| CAT | CAR | CAI | H1 | 0.4° | 0.3° |
| CAT | CAR | CAJ | H5 | 0.1° | 0.0° |
| CAR | CAJ | CAH | H5 | 180.0° | 179.9° |
| CAR | CAJ | CAH | CAP | 0.6° | 0.2° |
| CAJ | CAR | CAI | CAG | 2.2° | 0.0° |
| CAJ | CAR | CAI | H1 | 177.8° | 179.7° |
| CAR | CAJ | CAH | H4 | 179.3° | 179.7° |
| CAH | CAJ | CAR | CAI | 1.6° | 0.0° |
| CAJ | CAH | CAP | H4 | 180.0° | 179.5° |
| CAJ | CAH | CAP | CAG | 0.3° | 0.5° |
| CAJ | CAH | CAP | CAN | 179.7° | 180.0° |
| CAR | CAI | CAG | H1 | 180.0° | 179.7° |
| CAR | CAI | CAG | CAP | 1.9° | 0.2° |
| CAR | CAI | CAG | H2 | 178.1° | 179.7° |
| CAI | CAR | CAJ | H5 | 178.4° | 180.0° |
| CAH | CAP | CAG | CAI | 0.9° | 0.5° |
| CAH | CAP | CAG | CAN | 179.9° | 179.4° |
| CAH | CAP | CAN | OAA | 0.6° | 0.0° |
| CAH | CAP | CAN | OAC | 179.8° | 180.0° |
| CAH | CAP | CAG | H2 | 179.0° | 179.4° |
| CAP | CAH | CAJ | H5 | 179.3° | 179.7° |
| CAI | CAG | CAP | H2 | 180.0° | 180.0° |
| CAI | CAG | CAP | CAN | 179.1° | 180.0° |
| CAG | CAP | CAN | OAA | 179.5° | 179.5° |
| CAG | CAP | CAN | OAC | 0.2° | 0.6° |
| CAP | CAG | CAI | H1 | 178.1° | 180.0° |
| CAG | CAP | CAH | H4 | 179.7° | 180.0° |
| CAP | CAN | OAA | OAC | 179.7° | 179.9° |
| CAN | CAP | CAG | H2 | 0.9° | 0.0° |
| CAP | CAN | OAC | H3 | 179.7° | 180.0° |
| CAN | CAP | CAH | H4 | 0.3° | 0.6° |
| OAA | CAN | OAC | H3 | 0.0° | 0.1° |
| H1 | CAI | CAG | H2 | 1.9° | 0.0° |
| H4 | CAH | CAJ | H5 | 0.7° | 0.2° |
