2B9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAO | CAI | doub | 1.32Å | 1.40Å | Aromatic |
| NAO | CAH | sing | 1.32Å | 1.41Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAU | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAS | sing | 1.48Å | 1.40Å | |
| CAS | NAQ | sing | 1.33Å | 1.35Å | |
| CAS | OAB | doub | 1.22Å | 1.23Å | |
| NAQ | NAN | doub | 1.29Å | 1.29Å | |
| NAN | CAG | sing | 1.31Å | 1.35Å | |
| CAG | CAX | doub | 1.42Å | 1.39Å | |
| OAD | CAV | sing | 1.36Å | 1.35Å | |
| CAX | CAV | sing | 1.41Å | 1.42Å | |
| CAX | CAW | sing | 1.41Å | 1.40Å | |
| CAV | CAT | doub | 1.36Å | 1.38Å | |
| CAM | CAW | sing | 1.51Å | 1.40Å | |
| CAM | OAR | sing | 1.43Å | 1.45Å | |
| CAW | CAL | doub | 1.35Å | 1.39Å | |
| CAT | CAA | sing | 1.51Å | 1.42Å | |
| CAT | NAP | sing | 1.35Å | 1.34Å | |
| OAE | PAY | doub | 1.48Å | 1.56Å | |
| CAL | NAP | sing | 1.35Å | 1.41Å | |
| OAC | PAY | sing | 1.61Å | 1.47Å | |
| OAR | PAY | sing | 1.61Å | 1.63Å | |
| PAY | OAF | sing | 1.61Å | 1.63Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAM | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| OAD | H9 | sing | 0.97Å | 0.95Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| NAP | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | NAO | CAH | 119.1° | 122.1° |
| NAO | CAI | CAK | 119.6° | 120.8° |
| NAO | CAI | H16 | 120.2° | 119.5° |
| NAO | CAH | CAJ | 120.6° | 120.9° |
| NAO | CAH | H15 | 119.7° | 119.6° |
| CAI | CAK | CAU | 121.5° | 119.1° |
| CAK | CAI | H16 | 120.2° | 119.6° |
| CAI | CAK | H17 | 119.3° | 120.4° |
| CAH | CAJ | CAU | 120.1° | 119.0° |
| CAH | CAJ | H14 | 120.0° | 120.5° |
| CAJ | CAH | H15 | 119.7° | 119.5° |
| CAK | CAU | CAJ | 119.1° | 118.2° |
| CAK | CAU | CAS | 117.2° | 120.9° |
| CAU | CAK | H17 | 119.2° | 120.5° |
| CAJ | CAU | CAS | 123.4° | 120.9° |
| CAU | CAJ | H14 | 120.0° | 120.5° |
| CAU | CAS | NAQ | 115.1° | 120.0° |
| CAU | CAS | OAB | 119.9° | 120.0° |
| NAQ | CAS | OAB | 123.9° | 120.0° |
| CAS | NAQ | NAN | 120.4° | 120.0° |
| NAQ | NAN | CAG | 113.5° | 120.0° |
| NAN | CAG | CAX | 122.9° | 120.1° |
| NAN | CAG | H10 | 118.6° | 120.0° |
| CAG | CAX | CAV | 123.5° | 120.7° |
| CAG | CAX | CAW | 119.4° | 120.8° |
| CAX | CAG | H10 | 118.5° | 120.0° |
| OAD | CAV | CAX | 119.7° | 120.4° |
| OAD | CAV | CAT | 116.4° | 120.4° |
| CAV | OAD | H9 | 109.5° | 114.0° |
| CAV | CAX | CAW | 116.5° | 118.5° |
| CAX | CAV | CAT | 123.8° | 119.1° |
| CAX | CAW | CAM | 122.1° | 120.3° |
| CAX | CAW | CAL | 119.4° | 119.3° |
| CAV | CAT | CAA | 121.6° | 119.7° |
| CAV | CAT | NAP | 118.4° | 120.6° |
| CAW | CAM | OAR | 108.5° | 109.4° |
| CAM | CAW | CAL | 118.4° | 120.4° |
| CAW | CAM | H3 | 109.7° | 109.5° |
| CAW | CAM | H4 | 109.7° | 109.5° |
| CAM | OAR | PAY | 119.4° | 123.0° |
| OAR | CAM | H3 | 109.7° | 109.5° |
| OAR | CAM | H4 | 109.7° | 109.4° |
| CAW | CAL | NAP | 121.1° | 120.9° |
| CAW | CAL | H5 | 119.5° | 119.5° |
| CAA | CAT | NAP | 119.9° | 119.7° |
| CAT | CAA | H6 | 109.5° | 109.5° |
| CAT | CAA | H7 | 109.5° | 109.5° |
| CAT | CAA | H8 | 109.5° | 109.5° |
| CAT | NAP | CAL | 120.7° | 121.5° |
| CAT | NAP | H18 | 119.7° | 119.3° |
| OAE | PAY | OAC | 111.4° | 109.4° |
| OAE | PAY | OAR | 106.4° | 109.5° |
| OAE | PAY | OAF | 108.8° | 109.5° |
| NAP | CAL | H5 | 119.5° | 119.6° |
| CAL | NAP | H18 | 119.6° | 119.2° |
| OAC | PAY | OAR | 111.8° | 109.5° |
| OAC | PAY | OAF | 111.2° | 109.5° |
| PAY | OAC | H2 | 109.5° | 114.0° |
| OAR | PAY | OAF | 107.1° | 109.5° |
| PAY | OAF | H1 | 109.5° | 114.0° |
| H3 | CAM | H4 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAO | CAI | CAK | H16 | 180.0° | 179.8° |
| CAI | NAO | CAH | CAJ | 0.3° | 0.0° |
| NAO | CAI | CAK | CAU | 1.0° | 0.4° |
| CAI | NAO | CAH | H15 | 179.6° | 180.0° |
| NAO | CAI | CAK | H17 | 179.0° | 180.0° |
| CAH | NAO | CAI | CAK | 0.0° | 0.2° |
| NAO | CAH | CAJ | H15 | 180.0° | 180.0° |
| NAO | CAH | CAJ | CAU | 1.7° | 0.0° |
| NAO | CAH | CAJ | H14 | 178.3° | 180.0° |
| CAH | NAO | CAI | H16 | 180.0° | 180.0° |
| CAI | CAK | CAU | H17 | 180.0° | 179.6° |
| CAI | CAK | CAU | CAJ | 2.3° | 0.5° |
| CAI | CAK | CAU | CAS | 177.0° | 179.8° |
| CAH | CAJ | CAU | CAK | 2.6° | 0.3° |
| CAH | CAJ | CAU | H14 | 180.0° | 179.9° |
| CAH | CAJ | CAU | CAS | 176.9° | 180.0° |
| CAK | CAU | CAJ | CAS | 174.3° | 179.7° |
| CAK | CAU | CAS | NAQ | 146.1° | 0.2° |
| CAK | CAU | CAS | OAB | 22.5° | 179.7° |
| CAK | CAU | CAJ | H14 | 177.4° | 179.8° |
| CAU | CAK | CAI | H16 | 178.9° | 179.7° |
| CAJ | CAU | CAS | NAQ | 28.3° | 179.9° |
| CAJ | CAU | CAS | OAB | 163.1° | 0.0° |
| CAU | CAJ | CAH | H15 | 178.3° | 180.0° |
| CAJ | CAU | CAK | H17 | 177.7° | 180.0° |
| CAU | CAS | NAQ | OAB | 168.1° | 179.9° |
| CAU | CAS | NAQ | NAN | 174.8° | 180.0° |
| CAS | CAU | CAJ | H14 | 3.1° | 0.1° |
| CAS | CAU | CAK | H17 | 3.0° | 0.2° |
| CAS | NAQ | NAN | CAG | 173.1° | 180.0° |
| OAB | CAS | NAQ | NAN | 6.7° | 0.1° |
| NAQ | NAN | CAG | CAX | 167.1° | 179.9° |
| NAQ | NAN | CAG | H10 | 12.9° | 0.0° |
| NAN | CAG | CAX | H10 | 180.0° | 180.0° |
| NAN | CAG | CAX | CAV | 9.4° | 0.1° |
| NAN | CAG | CAX | CAW | 180.0° | 179.5° |
| CAG | CAX | CAV | OAD | 7.9° | 0.3° |
| CAG | CAX | CAV | CAW | 170.9° | 179.5° |
| CAG | CAX | CAV | CAT | 175.4° | 180.0° |
| CAG | CAX | CAW | CAM | 7.0° | 0.3° |
| CAG | CAX | CAW | CAL | 174.8° | 180.0° |
| OAD | CAV | CAX | CAT | 176.7° | 179.7° |
| OAD | CAV | CAX | CAW | 178.8° | 179.8° |
| OAD | CAV | CAT | CAA | 1.6° | 0.0° |
| OAD | CAV | CAT | NAP | 179.9° | 179.9° |
| CAV | CAX | CAW | CAM | 178.2° | 179.7° |
| CAV | CAX | CAW | CAL | 3.6° | 0.5° |
| CAX | CAV | CAT | CAA | 178.4° | 179.7° |
| CAX | CAV | CAT | NAP | 3.1° | 0.3° |
| CAX | CAV | OAD | H9 | 180.0° | 179.7° |
| CAV | CAX | CAG | H10 | 170.6° | 180.0° |
| CAW | CAX | CAV | CAT | 4.5° | 0.5° |
| CAX | CAW | CAM | CAL | 178.2° | 179.7° |
| CAX | CAW | CAM | OAR | 65.8° | 179.8° |
| CAX | CAW | CAL | NAP | 1.5° | 0.3° |
| CAX | CAW | CAM | H3 | 174.4° | 59.8° |
| CAX | CAW | CAM | H4 | 54.1° | 60.3° |
| CAX | CAW | CAL | H5 | 178.5° | 179.7° |
| CAW | CAX | CAG | H10 | 0.0° | 0.5° |
| CAV | CAT | CAA | NAP | 178.6° | 180.0° |
| CAV | CAT | NAP | CAL | 0.7° | 0.0° |
| CAV | CAT | CAA | H6 | 180.0° | 180.0° |
| CAV | CAT | CAA | H7 | 60.0° | 60.0° |
| CAV | CAT | CAA | H8 | 60.0° | 60.0° |
| CAT | CAV | OAD | H9 | 3.1° | 0.0° |
| CAV | CAT | NAP | H18 | 179.3° | 180.0° |
| CAW | CAM | OAR | H3 | 119.8° | 120.0° |
| CAW | CAM | OAR | H4 | 119.9° | 120.0° |
| CAM | CAW | CAL | NAP | 179.8° | 180.0° |
| CAW | CAM | OAR | PAY | 162.7° | 180.0° |
| CAW | CAM | H3 | H4 | 120.4° | 120.0° |
| CAM | CAW | CAL | H5 | 0.2° | 0.1° |
| OAR | CAM | CAW | CAL | 112.4° | 0.0° |
| CAM | OAR | PAY | OAE | 73.9° | 55.0° |
| CAM | OAR | PAY | OAC | 47.9° | 174.9° |
| CAM | OAR | PAY | OAF | 169.9° | 65.0° |
| OAR | CAM | H3 | H4 | 120.5° | 120.0° |
| CAW | CAL | NAP | CAT | 0.1° | 0.0° |
| CAW | CAL | NAP | H5 | 180.0° | 180.0° |
| CAL | CAW | CAM | H3 | 7.4° | 120.0° |
| CAL | CAW | CAM | H4 | 127.7° | 120.0° |
| CAW | CAL | NAP | H18 | 179.9° | 180.0° |
| CAA | CAT | NAP | CAL | 179.3° | 180.0° |
| CAT | CAA | H6 | H7 | 120.0° | 120.0° |
| CAT | CAA | H6 | H8 | 120.0° | 120.0° |
| CAT | CAA | H7 | H8 | 120.0° | 120.0° |
| CAA | CAT | NAP | H18 | 0.7° | 0.0° |
| CAT | NAP | CAL | H18 | 180.0° | 180.0° |
| CAT | NAP | CAL | H5 | 180.0° | 180.0° |
| NAP | CAT | CAA | H6 | 1.4° | 0.0° |
| NAP | CAT | CAA | H7 | 121.5° | 120.0° |
| NAP | CAT | CAA | H8 | 118.6° | 120.0° |
| OAE | PAY | OAC | OAR | 118.9° | 120.0° |
| OAE | PAY | OAC | OAF | 121.5° | 120.0° |
| OAE | PAY | OAR | OAF | 116.2° | 120.0° |
| OAE | PAY | OAF | H1 | 0.0° | 180.0° |
| OAE | PAY | OAC | H2 | 0.0° | 60.0° |
| OAC | PAY | OAR | OAF | 122.0° | 120.0° |
| OAC | PAY | OAF | H1 | 123.0° | 60.1° |
| OAR | PAY | OAF | H1 | 114.6° | 60.0° |
| OAR | PAY | OAC | H2 | 118.9° | 180.0° |
| PAY | OAR | CAM | H3 | 77.5° | 60.0° |
| PAY | OAR | CAM | H4 | 42.8° | 60.1° |
| OAF | PAY | OAC | H2 | 121.5° | 59.9° |
| H5 | CAL | NAP | H18 | 0.0° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 119.9° |
| H14 | CAJ | CAH | H15 | 1.7° | 0.1° |
| H16 | CAI | CAK | H17 | 1.0° | 0.2° |
