E98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| CAU | CAS | sing | 1.48Å | 1.41Å | |
| CAT | OAN | sing | 1.35Å | 1.36Å | |
| OAB | CAS | doub | 1.22Å | 1.23Å | |
| CAS | CAR | sing | 1.48Å | 1.41Å | |
| OAN | CAK | sing | 1.33Å | 1.37Å | |
| CAK | CAR | doub | 1.36Å | 1.40Å | |
| CAR | CAO | sing | 1.47Å | 1.44Å | |
| CAO | NAM | sing | 1.35Å | 1.36Å | |
| CAO | OAA | doub | 1.22Å | 1.23Å | |
| NAM | CAQ | sing | 1.40Å | 1.36Å | |
| CAQ | CAH | doub | 1.39Å | 1.41Å | Aromatic |
| CAQ | CAL | sing | 1.39Å | 1.41Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAP | FAC | sing | 1.35Å | 1.35Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| NAM | H6 | sing | 0.97Å | 1.00Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAE | CAJ | 122.1° | 120.1° |
| CAE | CAD | CAI | 117.8° | 120.8° |
| CAD | CAE | H2 | 118.9° | 120.0° |
| CAE | CAD | H3 | 121.1° | 119.6° |
| CAE | CAJ | CAU | 120.3° | 119.5° |
| CAE | CAJ | H1 | 119.9° | 120.3° |
| CAJ | CAE | H2 | 119.0° | 119.9° |
| CAD | CAI | CAT | 120.3° | 120.0° |
| CAI | CAD | H3 | 121.1° | 119.6° |
| CAD | CAI | H4 | 119.8° | 120.0° |
| CAJ | CAU | CAT | 116.8° | 120.5° |
| CAJ | CAU | CAS | 122.5° | 121.4° |
| CAU | CAJ | H1 | 119.8° | 120.2° |
| CAI | CAT | CAU | 122.7° | 119.0° |
| CAI | CAT | OAN | 119.3° | 120.4° |
| CAT | CAI | H4 | 119.9° | 120.0° |
| CAT | CAU | CAS | 120.7° | 118.1° |
| CAU | CAT | OAN | 118.0° | 120.7° |
| CAU | CAS | OAB | 120.4° | 122.2° |
| CAU | CAS | CAR | 120.6° | 115.7° |
| CAT | OAN | CAK | 120.8° | 121.5° |
| OAB | CAS | CAR | 119.1° | 122.1° |
| CAS | CAR | CAK | 115.4° | 118.0° |
| CAS | CAR | CAO | 126.3° | 121.1° |
| OAN | CAK | CAR | 123.0° | 123.1° |
| OAN | CAK | H5 | 118.5° | 118.4° |
| CAK | CAR | CAO | 117.5° | 121.0° |
| CAR | CAK | H5 | 118.5° | 118.5° |
| CAR | CAO | NAM | 118.7° | 120.0° |
| CAR | CAO | OAA | 119.2° | 120.0° |
| NAM | CAO | OAA | 122.0° | 120.0° |
| CAO | NAM | CAQ | 126.4° | 120.0° |
| CAO | NAM | H6 | 116.8° | 120.0° |
| NAM | CAQ | CAH | 116.2° | 120.1° |
| NAM | CAQ | CAL | 126.5° | 120.1° |
| CAQ | NAM | H6 | 116.8° | 120.0° |
| CAH | CAQ | CAL | 117.2° | 119.9° |
| CAQ | CAH | CAF | 122.4° | 120.0° |
| CAQ | CAH | H10 | 118.8° | 120.0° |
| CAQ | CAL | CAP | 120.4° | 119.9° |
| CAQ | CAL | H7 | 119.8° | 120.0° |
| CAH | CAF | CAG | 119.5° | 120.1° |
| CAH | CAF | H9 | 120.3° | 119.9° |
| CAF | CAH | H10 | 118.8° | 120.0° |
| CAL | CAP | CAG | 122.2° | 120.0° |
| CAL | CAP | FAC | 119.1° | 120.0° |
| CAP | CAL | H7 | 119.8° | 120.1° |
| CAF | CAG | CAP | 118.3° | 120.1° |
| CAF | CAG | H8 | 120.8° | 119.9° |
| CAG | CAF | H9 | 120.2° | 120.0° |
| CAG | CAP | FAC | 118.7° | 120.0° |
| CAP | CAG | H8 | 120.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAE | CAJ | H2 | 180.0° | 179.9° |
| CAE | CAD | CAI | H3 | 180.0° | 180.0° |
| CAD | CAE | CAJ | CAU | 0.2° | 0.1° |
| CAE | CAD | CAI | CAT | 0.7° | 0.1° |
| CAD | CAE | CAJ | H1 | 179.7° | 180.0° |
| CAE | CAD | CAI | H4 | 179.3° | 180.0° |
| CAJ | CAE | CAD | CAI | 0.5° | 0.2° |
| CAE | CAJ | CAU | H1 | 180.0° | 180.0° |
| CAE | CAJ | CAU | CAT | 0.8° | 0.2° |
| CAE | CAJ | CAU | CAS | 179.6° | 179.7° |
| CAJ | CAE | CAD | H3 | 179.5° | 179.8° |
| CAD | CAI | CAT | H4 | 180.0° | 179.9° |
| CAD | CAI | CAT | CAU | 0.1° | 0.2° |
| CAD | CAI | CAT | OAN | 179.4° | 179.3° |
| CAI | CAD | CAE | H2 | 179.5° | 179.9° |
| CAJ | CAU | CAT | CAI | 0.7° | 0.3° |
| CAJ | CAU | CAT | CAS | 178.8° | 179.9° |
| CAJ | CAU | CAT | OAN | 179.8° | 179.2° |
| CAJ | CAU | CAS | OAB | 7.4° | 12.7° |
| CAJ | CAU | CAS | CAR | 173.4° | 167.5° |
| CAU | CAJ | CAE | H2 | 179.8° | 180.0° |
| CAI | CAT | CAU | OAN | 179.5° | 179.5° |
| CAI | CAT | CAU | CAS | 179.5° | 179.6° |
| CAI | CAT | OAN | CAK | 169.3° | 164.9° |
| CAT | CAI | CAD | H3 | 179.3° | 179.9° |
| CAT | CAU | CAS | OAB | 173.9° | 167.4° |
| CAT | CAU | CAS | CAR | 5.4° | 12.4° |
| CAU | CAT | OAN | CAK | 11.2° | 15.6° |
| CAT | CAU | CAJ | H1 | 179.1° | 179.8° |
| CAU | CAT | CAI | H4 | 179.9° | 179.8° |
| CAS | CAU | CAT | OAN | 1.1° | 0.9° |
| CAU | CAS | OAB | CAR | 179.3° | 179.8° |
| CAU | CAS | CAR | CAK | 1.7° | 12.3° |
| CAU | CAS | CAR | CAO | 167.3° | 167.5° |
| CAS | CAU | CAJ | H1 | 0.4° | 0.3° |
| CAT | OAN | CAK | CAR | 15.5° | 16.1° |
| OAN | CAT | CAI | H4 | 0.6° | 0.7° |
| CAT | OAN | CAK | H5 | 164.5° | 164.1° |
| OAB | CAS | CAR | CAK | 177.5° | 167.5° |
| OAB | CAS | CAR | CAO | 13.4° | 12.7° |
| CAS | CAR | CAK | OAN | 8.5° | 1.4° |
| CAS | CAR | CAK | CAO | 170.0° | 179.8° |
| CAS | CAR | CAO | NAM | 14.3° | 0.0° |
| CAS | CAR | CAO | OAA | 169.6° | 180.0° |
| CAS | CAR | CAK | H5 | 171.5° | 178.8° |
| OAN | CAK | CAR | H5 | 180.0° | 179.8° |
| OAN | CAK | CAR | CAO | 178.6° | 178.8° |
| CAK | CAR | CAO | NAM | 176.9° | 179.8° |
| CAK | CAR | CAO | OAA | 0.8° | 0.2° |
| CAR | CAO | NAM | OAA | 176.0° | 180.0° |
| CAR | CAO | NAM | CAQ | 171.1° | 175.4° |
| CAO | CAR | CAK | H5 | 1.5° | 1.1° |
| CAR | CAO | NAM | H6 | 8.9° | 4.7° |
| CAO | NAM | CAQ | H6 | 180.0° | 179.9° |
| CAO | NAM | CAQ | CAH | 168.5° | 35.1° |
| CAO | NAM | CAQ | CAL | 12.8° | 144.6° |
| OAA | CAO | NAM | CAQ | 12.8° | 4.6° |
| OAA | CAO | NAM | H6 | 167.2° | 175.3° |
| NAM | CAQ | CAH | CAL | 178.8° | 179.7° |
| NAM | CAQ | CAH | CAF | 179.7° | 179.7° |
| NAM | CAQ | CAL | CAP | 178.9° | 179.9° |
| NAM | CAQ | CAL | H7 | 1.0° | 0.0° |
| NAM | CAQ | CAH | H10 | 0.3° | 0.1° |
| CAQ | CAH | CAF | H10 | 180.0° | 179.7° |
| CAH | CAQ | CAL | CAP | 0.3° | 0.2° |
| CAQ | CAH | CAF | CAG | 1.4° | 0.6° |
| CAH | CAQ | NAM | H6 | 11.5° | 144.9° |
| CAH | CAQ | CAL | H7 | 179.7° | 179.7° |
| CAQ | CAH | CAF | H9 | 178.6° | 179.8° |
| CAL | CAQ | CAH | CAF | 0.9° | 0.5° |
| CAQ | CAL | CAP | H7 | 180.0° | 179.9° |
| CAQ | CAL | CAP | CAG | 0.2° | 0.1° |
| CAQ | CAL | CAP | FAC | 179.7° | 180.0° |
| CAL | CAQ | NAM | H6 | 167.2° | 35.4° |
| CAL | CAQ | CAH | H10 | 179.1° | 179.8° |
| CAH | CAF | CAG | H9 | 180.0° | 179.7° |
| CAH | CAF | CAG | CAP | 1.3° | 0.3° |
| CAH | CAF | CAG | H8 | 178.7° | 179.6° |
| CAL | CAP | CAG | CAF | 0.7° | 0.0° |
| CAL | CAP | CAG | FAC | 179.9° | 179.9° |
| CAL | CAP | CAG | H8 | 179.3° | 180.0° |
| CAF | CAG | CAP | H8 | 180.0° | 179.9° |
| CAF | CAG | CAP | FAC | 179.2° | 180.0° |
| CAG | CAF | CAH | H10 | 178.6° | 179.7° |
| CAG | CAP | CAL | H7 | 179.8° | 180.0° |
| CAP | CAG | CAF | H9 | 178.7° | 180.0° |
| FAC | CAP | CAL | H7 | 0.3° | 0.1° |
| FAC | CAP | CAG | H8 | 0.8° | 0.1° |
| H1 | CAJ | CAE | H2 | 0.3° | 0.1° |
| H2 | CAE | CAD | H3 | 0.5° | 0.1° |
| H3 | CAD | CAI | H4 | 0.7° | 0.0° |
| H8 | CAG | CAF | H9 | 1.3° | 0.0° |
| H9 | CAF | CAH | H10 | 1.4° | 0.1° |
