2B1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | PAZ | doub | 1.48Å | 1.60Å | |
| OAQ | PAZ | sing | 1.61Å | 1.65Å | |
| OAQ | CAL | sing | 1.43Å | 1.44Å | |
| PAZ | OAD | sing | 1.61Å | 1.58Å | |
| PAZ | OAE | sing | 1.61Å | 1.59Å | |
| NAO | CAJ | doub | 1.32Å | 1.40Å | Aromatic |
| NAO | CAS | sing | 1.32Å | 1.34Å | Aromatic |
| CAJ | CAT | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAL | sing | 1.51Å | 1.42Å | |
| CAT | CAW | doub | 1.39Å | 1.41Å | Aromatic |
| CAA | CAS | sing | 1.51Å | 1.42Å | |
| CAS | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | CAW | sing | 1.39Å | 1.43Å | Aromatic |
| CAU | OAB | sing | 1.36Å | 1.36Å | |
| CAW | CAK | sing | 1.51Å | 1.41Å | |
| CAK | NAM | sing | 1.46Å | 1.46Å | |
| NAM | NAN | doub | 1.24Å | 1.20Å | |
| NAN | CAV | sing | 1.37Å | 1.34Å | |
| CAV | NAP | doub | 1.29Å | 1.33Å | Aromatic |
| CAV | SAR | sing | 1.76Å | 1.69Å | Aromatic |
| NAP | CAX | sing | 1.34Å | 1.36Å | Aromatic |
| CAX | CAH | doub | 1.41Å | 1.34Å | Aromatic |
| CAX | CAY | sing | 1.40Å | 1.37Å | Aromatic |
| SAR | CAY | sing | 1.76Å | 1.66Å | Aromatic |
| CAH | CAF | sing | 1.36Å | 1.39Å | Aromatic |
| CAY | CAI | doub | 1.39Å | 1.34Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| OAE | H2 | sing | 0.97Å | 0.95Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | 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 | |
| OAB | H9 | sing | 0.97Å | 0.95Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | PAZ | OAQ | 106.7° | 109.5° |
| OAC | PAZ | OAD | 109.1° | 109.5° |
| OAC | PAZ | OAE | 110.8° | 109.4° |
| PAZ | OAQ | CAL | 119.9° | 123.0° |
| OAQ | PAZ | OAD | 109.7° | 109.5° |
| OAQ | PAZ | OAE | 107.7° | 109.5° |
| OAQ | CAL | CAT | 112.8° | 109.5° |
| OAQ | CAL | H3 | 108.6° | 109.5° |
| OAQ | CAL | H4 | 108.6° | 109.5° |
| OAD | PAZ | OAE | 112.6° | 109.5° |
| PAZ | OAD | H1 | 109.5° | 114.0° |
| PAZ | OAE | H2 | 109.5° | 114.0° |
| CAJ | NAO | CAS | 121.0° | 121.8° |
| NAO | CAJ | CAT | 122.3° | 120.9° |
| NAO | CAJ | H5 | 118.8° | 119.6° |
| NAO | CAS | CAA | 119.4° | 119.7° |
| NAO | CAS | CAU | 118.2° | 120.7° |
| CAJ | CAT | CAL | 117.9° | 120.4° |
| CAJ | CAT | CAW | 118.3° | 119.2° |
| CAT | CAJ | H5 | 118.9° | 119.5° |
| CAL | CAT | CAW | 123.7° | 120.4° |
| CAT | CAL | H3 | 108.6° | 109.5° |
| CAT | CAL | H4 | 108.6° | 109.5° |
| CAT | CAW | CAU | 117.3° | 118.4° |
| CAT | CAW | CAK | 117.3° | 120.8° |
| CAA | CAS | CAU | 122.4° | 119.6° |
| CAS | CAA | H6 | 109.5° | 109.5° |
| CAS | CAA | H7 | 109.4° | 109.5° |
| CAS | CAA | H8 | 109.5° | 109.5° |
| CAS | CAU | CAW | 122.9° | 119.0° |
| CAS | CAU | OAB | 116.4° | 120.5° |
| CAW | CAU | OAB | 120.7° | 120.4° |
| CAU | CAW | CAK | 125.4° | 120.8° |
| CAU | OAB | H9 | 109.5° | 114.1° |
| CAW | CAK | NAM | 114.2° | 109.5° |
| CAW | CAK | H10 | 108.3° | 109.4° |
| CAW | CAK | H11 | 108.3° | 109.5° |
| CAK | NAM | NAN | 122.3° | 120.0° |
| NAM | CAK | H10 | 108.3° | 109.4° |
| NAM | CAK | H11 | 108.3° | 109.5° |
| NAM | NAN | CAV | 115.6° | 120.0° |
| NAN | CAV | NAP | 126.2° | 124.9° |
| NAN | CAV | SAR | 125.0° | 124.9° |
| NAP | CAV | SAR | 108.8° | 110.2° |
| CAV | NAP | CAX | 114.0° | 118.2° |
| CAV | SAR | CAY | 94.8° | 90.3° |
| NAP | CAX | CAH | 127.2° | 128.8° |
| NAP | CAX | CAY | 114.3° | 113.0° |
| CAH | CAX | CAY | 118.5° | 118.3° |
| CAX | CAH | CAF | 121.2° | 120.5° |
| CAX | CAH | H12 | 119.4° | 119.7° |
| CAX | CAY | SAR | 108.1° | 108.3° |
| CAX | CAY | CAI | 122.1° | 120.3° |
| SAR | CAY | CAI | 129.8° | 131.4° |
| CAH | CAF | CAG | 119.8° | 120.8° |
| CAF | CAH | H12 | 119.4° | 119.7° |
| CAH | CAF | H13 | 120.1° | 119.6° |
| CAY | CAI | CAG | 120.9° | 120.0° |
| CAY | CAI | H15 | 119.6° | 120.0° |
| CAF | CAG | CAI | 117.5° | 120.1° |
| CAG | CAF | H13 | 120.1° | 119.6° |
| CAF | CAG | H14 | 121.2° | 120.0° |
| CAI | CAG | H14 | 121.3° | 120.0° |
| CAG | CAI | H15 | 119.6° | 120.0° |
| H3 | CAL | H4 | 109.5° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.4° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.4° |
| H10 | CAK | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | PAZ | OAQ | OAD | 118.0° | 120.0° |
| OAC | PAZ | OAQ | OAE | 119.0° | 119.9° |
| OAC | PAZ | OAQ | CAL | 173.6° | 55.0° |
| OAC | PAZ | OAD | OAE | 123.5° | 119.9° |
| OAC | PAZ | OAD | H1 | 0.0° | 180.0° |
| OAC | PAZ | OAE | H2 | 0.0° | 60.0° |
| OAQ | PAZ | OAD | OAE | 120.0° | 120.0° |
| PAZ | OAQ | CAL | CAT | 157.2° | 180.0° |
| OAQ | PAZ | OAD | H1 | 116.5° | 60.0° |
| OAQ | PAZ | OAE | H2 | 116.4° | 180.0° |
| PAZ | OAQ | CAL | H3 | 36.7° | 60.0° |
| PAZ | OAQ | CAL | H4 | 82.2° | 60.0° |
| CAL | OAQ | PAZ | OAD | 55.6° | 65.0° |
| CAL | OAQ | PAZ | OAE | 67.3° | 175.0° |
| OAQ | CAL | CAT | CAJ | 115.1° | 0.3° |
| OAQ | CAL | CAT | H3 | 120.5° | 120.0° |
| OAQ | CAL | CAT | H4 | 120.5° | 120.1° |
| OAQ | CAL | CAT | CAW | 67.6° | 180.0° |
| OAQ | CAL | H3 | H4 | 118.5° | 120.0° |
| OAD | PAZ | OAE | H2 | 122.5° | 59.9° |
| OAE | PAZ | OAD | H1 | 123.5° | 60.1° |
| NAO | CAJ | CAT | H5 | 180.0° | 180.0° |
| NAO | CAJ | CAT | CAL | 178.9° | 180.0° |
| NAO | CAJ | CAT | CAW | 1.3° | 0.3° |
| CAJ | NAO | CAS | CAA | 179.6° | 180.0° |
| CAJ | NAO | CAS | CAU | 1.2° | 0.0° |
| CAS | NAO | CAJ | CAT | 1.4° | 0.0° |
| NAO | CAS | CAA | CAU | 179.1° | 180.0° |
| NAO | CAS | CAU | CAW | 0.9° | 0.3° |
| NAO | CAS | CAU | OAB | 179.8° | 179.9° |
| CAS | NAO | CAJ | H5 | 178.6° | 180.0° |
| NAO | CAS | CAA | H6 | 0.0° | 90.0° |
| NAO | CAS | CAA | H7 | 120.0° | 150.0° |
| NAO | CAS | CAA | H8 | 120.0° | 30.0° |
| CAJ | CAT | CAL | CAW | 177.4° | 179.7° |
| CAJ | CAT | CAW | CAU | 1.0° | 0.6° |
| CAJ | CAT | CAW | CAK | 179.6° | 179.7° |
| CAJ | CAT | CAL | H3 | 124.4° | 119.7° |
| CAJ | CAT | CAL | H4 | 5.4° | 120.3° |
| CAL | CAT | CAW | CAU | 178.4° | 179.7° |
| CAL | CAT | CAW | CAK | 2.2° | 0.0° |
| CAT | CAL | H3 | H4 | 118.5° | 120.0° |
| CAL | CAT | CAJ | H5 | 1.2° | 0.0° |
| CAT | CAW | CAU | CAS | 0.8° | 0.6° |
| CAT | CAW | CAU | CAK | 179.4° | 179.8° |
| CAT | CAW | CAU | OAB | 179.6° | 179.8° |
| CAT | CAW | CAK | NAM | 166.5° | 90.1° |
| CAW | CAT | CAL | H3 | 52.9° | 60.0° |
| CAW | CAT | CAL | H4 | 171.9° | 59.9° |
| CAW | CAT | CAJ | H5 | 178.7° | 179.7° |
| CAT | CAW | CAK | H10 | 72.8° | 150.0° |
| CAT | CAW | CAK | H11 | 45.8° | 30.0° |
| CAA | CAS | CAU | CAW | 179.9° | 179.7° |
| CAA | CAS | CAU | OAB | 1.1° | 0.1° |
| CAS | CAA | H6 | H7 | 120.0° | 120.0° |
| CAS | CAA | H6 | H8 | 120.0° | 120.1° |
| CAS | CAA | H7 | H8 | 120.0° | 120.0° |
| CAS | CAU | CAW | OAB | 178.8° | 179.6° |
| CAS | CAU | CAW | CAK | 179.8° | 179.7° |
| CAU | CAS | CAA | H6 | 179.2° | 90.0° |
| CAU | CAS | CAA | H7 | 59.1° | 30.0° |
| CAU | CAS | CAA | H8 | 60.8° | 150.0° |
| CAS | CAU | OAB | H9 | 180.0° | 89.9° |
| CAU | CAW | CAK | NAM | 14.1° | 89.7° |
| CAW | CAU | OAB | H9 | 1.1° | 89.7° |
| CAU | CAW | CAK | H10 | 106.6° | 30.2° |
| CAU | CAW | CAK | H11 | 134.8° | 150.3° |
| OAB | CAU | CAW | CAK | 1.0° | 0.1° |
| CAW | CAK | NAM | H10 | 120.7° | 119.9° |
| CAW | CAK | NAM | H11 | 120.7° | 120.0° |
| CAW | CAK | NAM | NAN | 177.5° | 119.9° |
| CAW | CAK | H10 | H11 | 117.9° | 120.0° |
| CAK | NAM | NAN | CAV | 178.7° | 180.0° |
| NAM | CAK | H10 | H11 | 117.9° | 120.0° |
| NAM | NAN | CAV | NAP | 175.4° | 180.0° |
| NAM | NAN | CAV | SAR | 4.7° | 0.3° |
| NAN | NAM | CAK | H10 | 56.8° | 0.0° |
| NAN | NAM | CAK | H11 | 61.8° | 120.0° |
| NAN | CAV | NAP | SAR | 179.9° | 179.8° |
| NAN | CAV | NAP | CAX | 179.6° | 180.0° |
| NAN | CAV | SAR | CAY | 179.6° | 179.9° |
| CAV | NAP | CAX | CAH | 179.7° | 180.0° |
| CAV | NAP | CAX | CAY | 0.2° | 0.0° |
| NAP | CAV | SAR | CAY | 0.3° | 0.3° |
| SAR | CAV | NAP | CAX | 0.3° | 0.2° |
| CAV | SAR | CAY | CAX | 0.2° | 0.3° |
| CAV | SAR | CAY | CAI | 179.7° | 179.9° |
| NAP | CAX | CAH | CAY | 179.9° | 180.0° |
| NAP | CAX | CAY | SAR | 0.0° | 0.2° |
| NAP | CAX | CAH | CAF | 179.4° | 180.0° |
| NAP | CAX | CAY | CAI | 179.9° | 180.0° |
| NAP | CAX | CAH | H12 | 0.6° | 0.0° |
| CAH | CAX | CAY | SAR | 179.9° | 179.8° |
| CAX | CAH | CAF | H12 | 180.0° | 180.0° |
| CAH | CAX | CAY | CAI | 0.0° | 0.1° |
| CAX | CAH | CAF | CAG | 1.0° | 0.0° |
| CAX | CAH | CAF | H13 | 179.0° | 180.0° |
| CAX | CAY | SAR | CAI | 179.9° | 179.8° |
| CAY | CAX | CAH | CAF | 0.8° | 0.1° |
| CAX | CAY | CAI | CAG | 0.5° | 0.1° |
| CAY | CAX | CAH | H12 | 179.3° | 180.0° |
| CAX | CAY | CAI | H15 | 179.5° | 179.9° |
| SAR | CAY | CAI | CAG | 179.6° | 179.7° |
| SAR | CAY | CAI | H15 | 0.4° | 0.4° |
| CAH | CAF | CAG | H13 | 180.0° | 180.0° |
| CAH | CAF | CAG | CAI | 0.5° | 0.0° |
| CAH | CAF | CAG | H14 | 179.5° | 180.0° |
| CAY | CAI | CAG | CAF | 0.2° | 0.1° |
| CAY | CAI | CAG | H15 | 180.0° | 179.9° |
| CAY | CAI | CAG | H14 | 179.8° | 180.0° |
| CAF | CAG | CAI | H14 | 180.0° | 180.0° |
| CAG | CAF | CAH | H12 | 179.0° | 180.0° |
| CAF | CAG | CAI | H15 | 179.8° | 179.9° |
| CAI | CAG | CAF | H13 | 179.5° | 180.0° |
| H6 | CAA | H7 | H8 | 120.0° | 119.9° |
| H12 | CAH | CAF | H13 | 1.0° | 0.0° |
| H13 | CAF | CAG | H14 | 0.5° | 0.0° |
| H14 | CAG | CAI | H15 | 0.2° | 0.1° |
