68V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAO | doub | 1.22Å | 1.26Å | |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| CAO | CAT | sing | 1.48Å | 1.40Å | |
| CAO | OAC | sing | 1.35Å | 1.24Å | |
| CAE | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAL | doub | 1.39Å | 1.41Å | Aromatic |
| CAF | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAS | NAN | sing | 1.40Å | 1.36Å | |
| NAN | CAP | sing | 1.35Å | 1.38Å | |
| OAB | CAP | doub | 1.22Å | 1.23Å | |
| CAP | NAM | sing | 1.35Å | 1.36Å | |
| NAM | CAR | sing | 1.40Å | 1.33Å | |
| CAK | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAR | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | BR | sing | 1.89Å | 1.95Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAL | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| NAN | H6 | sing | 0.97Å | 1.00Å | |
| NAM | H7 | sing | 0.97Å | 1.00Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAO | CAT | 121.5° | 120.0° |
| OAA | CAO | OAC | 118.6° | 120.0° |
| CAE | CAG | CAT | 119.1° | 120.0° |
| CAG | CAE | CAF | 120.9° | 120.3° |
| CAE | CAG | H3 | 120.5° | 120.0° |
| CAG | CAE | H4 | 119.6° | 119.9° |
| CAG | CAT | CAO | 120.0° | 120.1° |
| CAG | CAT | CAL | 119.5° | 119.8° |
| CAT | CAG | H3 | 120.5° | 120.0° |
| CAT | CAO | OAC | 119.5° | 120.0° |
| CAO | CAT | CAL | 120.4° | 120.2° |
| CAO | OAC | H1 | 109.5° | 117.0° |
| CAE | CAF | CAS | 121.5° | 120.2° |
| CAF | CAE | H4 | 119.6° | 119.8° |
| CAE | CAF | H5 | 119.3° | 119.9° |
| CAT | CAL | CAS | 122.2° | 119.8° |
| CAT | CAL | H2 | 118.9° | 120.1° |
| CAF | CAS | CAL | 116.8° | 120.0° |
| CAF | CAS | NAN | 125.7° | 120.0° |
| CAS | CAF | H5 | 119.3° | 119.8° |
| CAL | CAS | NAN | 117.4° | 120.0° |
| CAS | CAL | H2 | 118.9° | 120.1° |
| CAS | NAN | CAP | 126.2° | 120.1° |
| CAS | NAN | H6 | 116.9° | 119.9° |
| NAN | CAP | OAB | 123.6° | 119.9° |
| NAN | CAP | NAM | 114.4° | 120.0° |
| CAP | NAN | H6 | 116.9° | 120.0° |
| OAB | CAP | NAM | 121.7° | 120.0° |
| CAP | NAM | CAR | 123.7° | 120.0° |
| CAP | NAM | H7 | 118.1° | 120.0° |
| NAM | CAR | CAK | 124.1° | 120.1° |
| NAM | CAR | CAJ | 116.9° | 120.1° |
| CAR | NAM | H7 | 118.2° | 120.0° |
| CAR | CAK | CAI | 120.4° | 119.9° |
| CAK | CAR | CAJ | 119.0° | 119.9° |
| CAR | CAK | H11 | 119.8° | 120.1° |
| CAK | CAI | CAQ | 120.6° | 120.0° |
| CAK | CAI | H10 | 119.7° | 120.0° |
| CAI | CAK | H11 | 119.8° | 120.0° |
| CAR | CAJ | CAH | 120.9° | 119.9° |
| CAR | CAJ | H8 | 119.5° | 120.0° |
| CAI | CAQ | CAH | 119.6° | 120.2° |
| CAI | CAQ | BR | 119.0° | 119.9° |
| CAQ | CAI | H10 | 119.7° | 120.0° |
| CAJ | CAH | CAQ | 119.4° | 120.1° |
| CAH | CAJ | H8 | 119.6° | 120.1° |
| CAJ | CAH | H9 | 120.3° | 120.0° |
| CAH | CAQ | BR | 121.4° | 119.9° |
| CAQ | CAH | H9 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAO | CAT | CAG | 18.7° | 179.8° |
| OAA | CAO | CAT | OAC | 172.8° | 179.6° |
| OAA | CAO | CAT | CAL | 159.2° | 0.1° |
| OAA | CAO | OAC | H1 | 0.0° | 0.1° |
| CAE | CAG | CAT | H3 | 180.0° | 180.0° |
| CAE | CAG | CAT | CAO | 178.6° | 180.0° |
| CAG | CAE | CAF | H4 | 180.0° | 179.9° |
| CAE | CAG | CAT | CAL | 0.7° | 0.2° |
| CAG | CAE | CAF | CAS | 0.6° | 0.3° |
| CAG | CAE | CAF | H5 | 179.4° | 180.0° |
| CAG | CAT | CAO | CAL | 177.8° | 179.7° |
| CAG | CAT | CAO | OAC | 168.5° | 0.6° |
| CAT | CAG | CAE | CAF | 0.6° | 0.0° |
| CAG | CAT | CAL | CAS | 1.0° | 0.2° |
| CAG | CAT | CAL | H2 | 179.0° | 179.7° |
| CAT | CAG | CAE | H4 | 179.4° | 179.9° |
| CAO | CAT | CAL | CAS | 178.8° | 179.9° |
| CAT | CAO | OAC | H1 | 173.0° | 179.7° |
| CAO | CAT | CAL | H2 | 1.2° | 0.0° |
| CAO | CAT | CAG | H3 | 1.4° | 0.0° |
| OAC | CAO | CAT | CAL | 13.7° | 179.7° |
| CAE | CAF | CAS | H5 | 180.0° | 179.7° |
| CAE | CAF | CAS | CAL | 0.8° | 0.3° |
| CAE | CAF | CAS | NAN | 178.2° | 179.8° |
| CAF | CAE | CAG | H3 | 179.4° | 180.0° |
| CAT | CAL | CAS | CAF | 1.0° | 0.1° |
| CAT | CAL | CAS | H2 | 180.0° | 179.9° |
| CAT | CAL | CAS | NAN | 178.6° | 180.0° |
| CAL | CAT | CAG | H3 | 179.3° | 179.7° |
| CAF | CAS | CAL | NAN | 177.5° | 179.9° |
| CAF | CAS | NAN | CAP | 1.4° | 144.8° |
| CAF | CAS | CAL | H2 | 179.0° | 180.0° |
| CAS | CAF | CAE | H4 | 179.3° | 179.7° |
| CAF | CAS | NAN | H6 | 178.6° | 35.2° |
| CAL | CAS | NAN | CAP | 175.9° | 35.1° |
| CAL | CAS | CAF | H5 | 179.1° | 180.0° |
| CAL | CAS | NAN | H6 | 4.1° | 144.9° |
| CAS | NAN | CAP | H6 | 180.0° | 180.0° |
| CAS | NAN | CAP | OAB | 8.1° | 4.6° |
| CAS | NAN | CAP | NAM | 177.6° | 175.4° |
| NAN | CAS | CAL | H2 | 1.4° | 0.1° |
| NAN | CAS | CAF | H5 | 1.8° | 0.1° |
| NAN | CAP | OAB | NAM | 174.0° | 180.0° |
| NAN | CAP | NAM | CAR | 178.2° | 175.3° |
| NAN | CAP | NAM | H7 | 1.8° | 4.6° |
| OAB | CAP | NAM | CAR | 7.3° | 4.6° |
| OAB | CAP | NAN | H6 | 172.0° | 175.4° |
| OAB | CAP | NAM | H7 | 172.7° | 175.4° |
| CAP | NAM | CAR | H7 | 180.0° | 180.0° |
| CAP | NAM | CAR | CAK | 46.3° | 35.4° |
| CAP | NAM | CAR | CAJ | 134.1° | 144.9° |
| NAM | CAP | NAN | H6 | 2.4° | 4.6° |
| NAM | CAR | CAK | CAJ | 179.6° | 179.7° |
| NAM | CAR | CAK | CAI | 179.1° | 179.8° |
| NAM | CAR | CAJ | CAH | 179.5° | 179.9° |
| NAM | CAR | CAJ | H8 | 0.5° | 0.1° |
| NAM | CAR | CAK | H11 | 0.9° | 0.0° |
| CAR | CAK | CAI | H11 | 180.0° | 179.8° |
| CAR | CAK | CAI | CAQ | 0.8° | 0.5° |
| CAK | CAR | CAJ | CAH | 0.9° | 0.2° |
| CAK | CAR | NAM | H7 | 133.7° | 144.7° |
| CAK | CAR | CAJ | H8 | 179.1° | 179.8° |
| CAR | CAK | CAI | H10 | 179.2° | 179.7° |
| CAI | CAK | CAR | CAJ | 1.3° | 0.5° |
| CAK | CAI | CAQ | H10 | 180.0° | 179.8° |
| CAK | CAI | CAQ | CAH | 0.2° | 0.2° |
| CAK | CAI | CAQ | BR | 179.8° | 179.7° |
| CAR | CAJ | CAH | H8 | 180.0° | 180.0° |
| CAR | CAJ | CAH | CAQ | 0.1° | 0.0° |
| CAJ | CAR | NAM | H7 | 45.9° | 35.0° |
| CAR | CAJ | CAH | H9 | 179.9° | 180.0° |
| CAJ | CAR | CAK | H11 | 178.6° | 179.7° |
| CAI | CAQ | CAH | CAJ | 0.6° | 0.1° |
| CAI | CAQ | CAH | BR | 179.6° | 179.9° |
| CAI | CAQ | CAH | H9 | 179.3° | 180.0° |
| CAQ | CAI | CAK | H11 | 179.2° | 179.8° |
| CAJ | CAH | CAQ | H9 | 180.0° | 179.9° |
| CAJ | CAH | CAQ | BR | 179.8° | 180.0° |
| CAQ | CAH | CAJ | H8 | 179.9° | 180.0° |
| CAH | CAQ | CAI | H10 | 179.8° | 180.0° |
| BR | CAQ | CAH | H9 | 0.2° | 0.1° |
| BR | CAQ | CAI | H10 | 0.2° | 0.0° |
| H3 | CAG | CAE | H4 | 0.6° | 0.0° |
| H4 | CAE | CAF | H5 | 0.7° | 0.0° |
| H8 | CAJ | CAH | H9 | 0.1° | 0.0° |
| H10 | CAI | CAK | H11 | 0.8° | 0.0° |
