B6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAM | CAF | doub | 1.32Å | 1.40Å | Aromatic |
| NAM | CAJ | sing | 1.32Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| NAB | CAR | sing | 1.40Å | 1.33Å | |
| CAE | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAG | sing | 1.40Å | 1.40Å | Aromatic |
| CAT | CAQ | sing | 1.48Å | 1.40Å | |
| CAR | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | OAD | doub | 1.22Å | 1.23Å | |
| CAQ | CAX | sing | 1.48Å | 1.40Å | |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| NAO | CAX | doub | 1.33Å | 1.34Å | Aromatic |
| NAO | CAU | sing | 1.33Å | 1.34Å | Aromatic |
| CAX | CAS | sing | 1.41Å | 1.39Å | Aromatic |
| CAW | CAU | sing | 1.48Å | 1.39Å | |
| CAW | CAV | doub | 1.40Å | 1.40Å | Aromatic |
| CAU | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAS | NAC | sing | 1.38Å | 1.33Å | |
| CAS | NAN | doub | 1.33Å | 1.34Å | Aromatic |
| CAI | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | OAP | sing | 1.36Å | 1.36Å | |
| CAK | NAN | sing | 1.32Å | 1.40Å | Aromatic |
| OAP | CAA | sing | 1.43Å | 1.43Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| NAB | H6 | sing | 0.97Å | 1.00Å | |
| NAB | H7 | sing | 0.97Å | 1.00Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| NAC | H10 | sing | 0.97Å | 1.00Å | |
| NAC | H11 | sing | 0.97Å | 1.00Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAJ | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | NAM | CAJ | 120.3° | 121.8° |
| NAM | CAF | CAE | 119.3° | 121.1° |
| NAM | CAF | H14 | 120.3° | 119.4° |
| NAM | CAJ | CAT | 120.3° | 120.6° |
| NAM | CAJ | H15 | 119.9° | 119.7° |
| CAF | CAE | CAG | 120.0° | 119.3° |
| CAF | CAE | H13 | 120.0° | 120.3° |
| CAE | CAF | H14 | 120.3° | 119.5° |
| CAJ | CAT | CAG | 119.0° | 118.9° |
| CAJ | CAT | CAQ | 118.1° | 120.6° |
| CAT | CAJ | H15 | 119.8° | 119.7° |
| NAB | CAR | CAL | 119.6° | 120.0° |
| NAB | CAR | CAH | 120.4° | 119.9° |
| CAR | NAB | H6 | 109.5° | 120.0° |
| CAR | NAB | H7 | 109.5° | 120.0° |
| CAE | CAG | CAT | 121.0° | 118.3° |
| CAE | CAG | H12 | 119.5° | 120.8° |
| CAG | CAE | H13 | 120.0° | 120.4° |
| CAG | CAT | CAQ | 122.9° | 120.6° |
| CAT | CAG | H12 | 119.5° | 120.9° |
| CAT | CAQ | OAD | 120.4° | 120.0° |
| CAT | CAQ | CAX | 119.2° | 120.0° |
| CAL | CAR | CAH | 120.0° | 120.1° |
| CAR | CAL | CAW | 120.8° | 119.9° |
| CAR | CAL | H8 | 119.6° | 120.1° |
| CAR | CAH | CAI | 119.9° | 120.2° |
| CAR | CAH | H5 | 120.0° | 119.9° |
| CAL | CAW | CAU | 117.2° | 120.1° |
| CAL | CAW | CAV | 118.9° | 119.7° |
| CAW | CAL | H8 | 119.6° | 120.0° |
| OAD | CAQ | CAX | 120.3° | 120.0° |
| CAQ | CAX | NAO | 122.7° | 120.1° |
| CAQ | CAX | CAS | 118.2° | 120.2° |
| CAH | CAI | CAV | 119.7° | 120.2° |
| CAH | CAI | H4 | 120.1° | 119.9° |
| CAI | CAH | H5 | 120.1° | 119.9° |
| CAX | NAO | CAU | 121.9° | 119.9° |
| NAO | CAX | CAS | 119.1° | 119.8° |
| NAO | CAU | CAW | 117.4° | 120.0° |
| NAO | CAU | CAK | 119.7° | 120.1° |
| CAX | CAS | NAC | 115.9° | 120.0° |
| CAX | CAS | NAN | 121.5° | 119.9° |
| CAU | CAW | CAV | 123.9° | 120.2° |
| CAW | CAU | CAK | 122.9° | 120.0° |
| CAW | CAV | CAI | 120.7° | 119.9° |
| CAW | CAV | OAP | 118.3° | 120.0° |
| CAU | CAK | NAN | 119.2° | 120.3° |
| CAU | CAK | H9 | 120.4° | 119.9° |
| NAC | CAS | NAN | 122.6° | 120.1° |
| CAS | NAC | H10 | 109.5° | 120.0° |
| CAS | NAC | H11 | 109.5° | 120.0° |
| CAS | NAN | CAK | 118.7° | 120.1° |
| CAI | CAV | OAP | 121.1° | 120.1° |
| CAV | CAI | H4 | 120.1° | 119.9° |
| CAV | OAP | CAA | 109.3° | 117.0° |
| NAN | CAK | H9 | 120.4° | 119.9° |
| OAP | CAA | H1 | 109.5° | 109.4° |
| OAP | CAA | H2 | 109.5° | 109.5° |
| OAP | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H6 | NAB | H7 | 109.5° | 120.0° |
| H10 | NAC | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAM | CAF | CAE | H14 | 180.0° | 180.0° |
| CAF | NAM | CAJ | CAT | 0.2° | 0.5° |
| NAM | CAF | CAE | CAG | 0.2° | 0.0° |
| NAM | CAF | CAE | H13 | 179.8° | 180.0° |
| CAF | NAM | CAJ | H15 | 179.8° | 180.0° |
| CAJ | NAM | CAF | CAE | 0.1° | 0.2° |
| NAM | CAJ | CAT | H15 | 180.0° | 179.5° |
| NAM | CAJ | CAT | CAG | 0.8° | 0.5° |
| NAM | CAJ | CAT | CAQ | 179.8° | 179.8° |
| CAJ | NAM | CAF | H14 | 179.9° | 179.8° |
| CAF | CAE | CAG | H13 | 180.0° | 180.0° |
| CAF | CAE | CAG | CAT | 0.7° | 0.0° |
| CAF | CAE | CAG | H12 | 179.3° | 180.0° |
| CAJ | CAT | CAG | CAE | 1.0° | 0.2° |
| CAJ | CAT | CAG | CAQ | 178.9° | 179.7° |
| CAJ | CAT | CAQ | OAD | 37.8° | 173.5° |
| CAJ | CAT | CAQ | CAX | 139.2° | 6.6° |
| CAJ | CAT | CAG | H12 | 179.0° | 179.8° |
| NAB | CAR | CAL | CAH | 179.8° | 179.8° |
| NAB | CAR | CAL | CAW | 179.8° | 180.0° |
| NAB | CAR | CAH | CAI | 179.9° | 179.7° |
| NAB | CAR | CAH | H5 | 0.1° | 0.2° |
| CAR | NAB | H6 | H7 | 120.0° | 180.0° |
| NAB | CAR | CAL | H8 | 0.2° | 0.2° |
| CAE | CAG | CAT | H12 | 180.0° | 180.0° |
| CAE | CAG | CAT | CAQ | 179.9° | 180.0° |
| CAG | CAE | CAF | H14 | 179.9° | 180.0° |
| CAG | CAT | CAQ | OAD | 141.2° | 6.3° |
| CAG | CAT | CAQ | CAX | 41.8° | 173.7° |
| CAT | CAG | CAE | H13 | 179.3° | 180.0° |
| CAG | CAT | CAJ | H15 | 179.2° | 180.0° |
| CAT | CAQ | OAD | CAX | 177.0° | 179.9° |
| CAT | CAQ | CAX | NAO | 3.4° | 6.9° |
| CAT | CAQ | CAX | CAS | 175.9° | 173.1° |
| CAQ | CAT | CAG | H12 | 0.0° | 0.0° |
| CAQ | CAT | CAJ | H15 | 0.3° | 0.2° |
| CAR | CAL | CAW | H8 | 180.0° | 179.8° |
| CAL | CAR | CAH | CAI | 0.1° | 0.0° |
| CAR | CAL | CAW | CAU | 179.9° | 180.0° |
| CAR | CAL | CAW | CAV | 0.6° | 0.5° |
| CAL | CAR | CAH | H5 | 179.9° | 180.0° |
| CAL | CAR | NAB | H6 | 180.0° | 0.0° |
| CAL | CAR | NAB | H7 | 60.0° | 180.0° |
| CAH | CAR | CAL | CAW | 0.4° | 0.2° |
| CAR | CAH | CAI | H5 | 180.0° | 180.0° |
| CAR | CAH | CAI | CAV | 0.0° | 0.0° |
| CAR | CAH | CAI | H4 | 180.0° | 180.0° |
| CAH | CAR | NAB | H6 | 0.2° | 179.8° |
| CAH | CAR | NAB | H7 | 119.8° | 0.2° |
| CAH | CAR | CAL | H8 | 179.6° | 180.0° |
| CAL | CAW | CAU | NAO | 27.2° | 136.7° |
| CAL | CAW | CAU | CAV | 179.3° | 179.5° |
| CAL | CAW | CAU | CAK | 151.9° | 43.6° |
| CAL | CAW | CAV | CAI | 0.4° | 0.5° |
| CAL | CAW | CAV | OAP | 179.6° | 179.7° |
| OAD | CAQ | CAX | NAO | 179.6° | 173.2° |
| OAD | CAQ | CAX | CAS | 1.1° | 6.8° |
| CAQ | CAX | NAO | CAS | 179.3° | 180.0° |
| CAQ | CAX | NAO | CAU | 179.8° | 179.9° |
| CAQ | CAX | CAS | NAC | 0.4° | 0.0° |
| CAQ | CAX | CAS | NAN | 179.8° | 179.8° |
| CAH | CAI | CAV | CAW | 0.1° | 0.3° |
| CAH | CAI | CAV | H4 | 180.0° | 179.9° |
| CAH | CAI | CAV | OAP | 179.9° | 180.0° |
| CAX | NAO | CAU | CAW | 179.9° | 180.0° |
| CAX | NAO | CAU | CAK | 1.0° | 0.3° |
| NAO | CAX | CAS | NAC | 179.7° | 180.0° |
| NAO | CAX | CAS | NAN | 0.5° | 0.2° |
| CAU | NAO | CAX | CAS | 0.9° | 0.0° |
| NAO | CAU | CAW | CAK | 179.1° | 179.7° |
| NAO | CAU | CAW | CAV | 152.1° | 43.8° |
| NAO | CAU | CAK | NAN | 0.6° | 0.3° |
| NAO | CAU | CAK | H9 | 179.4° | 179.8° |
| CAX | CAS | NAC | NAN | 179.9° | 179.8° |
| CAX | CAS | NAN | CAK | 0.1° | 0.2° |
| CAX | CAS | NAC | H10 | 179.9° | 161.0° |
| CAX | CAS | NAC | H11 | 60.1° | 19.1° |
| CAU | CAW | CAV | CAI | 179.7° | 179.9° |
| CAU | CAW | CAV | OAP | 0.3° | 0.2° |
| CAW | CAU | CAK | NAN | 179.7° | 180.0° |
| CAU | CAW | CAL | H8 | 0.1° | 0.1° |
| CAW | CAU | CAK | H9 | 0.3° | 0.1° |
| CAV | CAW | CAU | CAK | 28.8° | 135.9° |
| CAW | CAV | CAI | OAP | 180.0° | 179.7° |
| CAW | CAV | OAP | CAA | 171.2° | 179.8° |
| CAW | CAV | CAI | H4 | 179.8° | 179.8° |
| CAV | CAW | CAL | H8 | 179.4° | 179.7° |
| CAU | CAK | NAN | CAS | 0.2° | 0.0° |
| CAU | CAK | NAN | H9 | 180.0° | 179.9° |
| NAC | CAS | NAN | CAK | 180.0° | 180.0° |
| CAS | NAC | H10 | H11 | 120.0° | 179.9° |
| CAS | NAN | CAK | H9 | 179.8° | 180.0° |
| NAN | CAS | NAC | H10 | 0.0° | 19.2° |
| NAN | CAS | NAC | H11 | 120.0° | 160.7° |
| CAI | CAV | OAP | CAA | 8.7° | 0.0° |
| CAV | CAI | CAH | H5 | 179.9° | 180.0° |
| CAV | OAP | CAA | H1 | 180.0° | 60.0° |
| CAV | OAP | CAA | H2 | 60.0° | 60.0° |
| CAV | OAP | CAA | H3 | 60.0° | 180.0° |
| OAP | CAV | CAI | H4 | 0.1° | 0.0° |
| OAP | CAA | H1 | H2 | 120.0° | 120.0° |
| OAP | CAA | H1 | H3 | 120.0° | 120.0° |
| OAP | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAI | CAH | H5 | 0.0° | 0.0° |
| H12 | CAG | CAE | H13 | 0.8° | 0.0° |
| H13 | CAE | CAF | H14 | 0.2° | 0.0° |
