BNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAJ | sing | 1.55Å | 1.50Å | |
| CAL | CAT | sing | 1.55Å | 1.47Å | |
| OAC | SAU | doub | 1.42Å | 1.47Å | |
| NAM | CAT | sing | 1.47Å | 1.45Å | |
| NAM | SAU | sing | 1.66Å | 1.66Å | |
| CAJ | CAI | sing | 1.54Å | 1.51Å | |
| OAB | SAU | doub | 1.42Å | 1.47Å | |
| CAT | CAK | sing | 1.54Å | 1.47Å | |
| SAU | CAQ | sing | 1.76Å | 1.79Å | |
| CAI | CAK | sing | 1.54Å | 1.50Å | |
| CAQ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAR | sing | 1.48Å | 1.50Å | |
| CAP | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| NAN | CAR | sing | 1.37Å | 1.38Å | |
| NAN | CAS | sing | 1.34Å | 1.36Å | |
| OAA | CAS | doub | 1.22Å | 1.37Å | |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAG | doub | 1.34Å | 1.41Å | |
| CAS | SAO | sing | 1.77Å | 1.69Å | |
| CAG | SAO | sing | 1.77Å | 1.69Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAT | H9 | sing | 1.09Å | 1.10Å | |
| NAM | H10 | sing | 0.97Å | 1.00Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| NAN | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAL | CAT | 108.3° | 102.7° |
| CAL | CAJ | CAI | 106.3° | 104.2° |
| CAL | CAJ | H5 | 110.2° | 110.5° |
| CAL | CAJ | H6 | 110.2° | 110.6° |
| CAJ | CAL | H7 | 109.8° | 110.8° |
| CAJ | CAL | H8 | 109.8° | 110.7° |
| CAL | CAT | NAM | 110.8° | 110.5° |
| CAL | CAT | CAK | 107.2° | 104.2° |
| CAT | CAL | H7 | 109.8° | 110.7° |
| CAT | CAL | H8 | 109.7° | 110.7° |
| CAL | CAT | H9 | 109.8° | 110.5° |
| OAC | SAU | NAM | 110.5° | 106.4° |
| OAC | SAU | OAB | 111.0° | 123.2° |
| OAC | SAU | CAQ | 107.8° | 106.4° |
| CAT | NAM | SAU | 114.2° | 120.0° |
| NAM | CAT | CAK | 109.0° | 110.6° |
| NAM | CAT | H9 | 110.1° | 110.6° |
| CAT | NAM | H10 | 108.3° | 120.0° |
| NAM | SAU | OAB | 111.4° | 106.4° |
| NAM | SAU | CAQ | 111.1° | 107.2° |
| SAU | NAM | H10 | 108.3° | 120.0° |
| CAJ | CAI | CAK | 105.8° | 106.6° |
| CAJ | CAI | H3 | 110.4° | 110.1° |
| CAJ | CAI | H4 | 110.4° | 110.1° |
| CAI | CAJ | H5 | 110.2° | 110.4° |
| CAI | CAJ | H6 | 110.2° | 110.6° |
| OAB | SAU | CAQ | 104.8° | 106.4° |
| CAT | CAK | CAI | 107.3° | 106.6° |
| CAT | CAK | H1 | 110.0° | 110.0° |
| CAT | CAK | H2 | 110.0° | 110.0° |
| CAK | CAT | H9 | 109.9° | 110.5° |
| SAU | CAQ | CAH | 119.6° | 119.9° |
| SAU | CAQ | CAF | 119.2° | 119.9° |
| CAI | CAK | H1 | 110.0° | 110.1° |
| CAI | CAK | H2 | 110.0° | 110.0° |
| CAK | CAI | H3 | 110.4° | 110.1° |
| CAK | CAI | H4 | 110.4° | 110.0° |
| CAH | CAQ | CAF | 121.2° | 120.2° |
| CAQ | CAH | CAP | 118.3° | 119.8° |
| CAQ | CAH | H11 | 120.9° | 120.1° |
| CAQ | CAF | CAD | 120.0° | 120.2° |
| CAQ | CAF | H12 | 120.0° | 119.9° |
| CAH | CAP | CAR | 118.8° | 120.1° |
| CAH | CAP | CAE | 120.9° | 119.7° |
| CAP | CAH | H11 | 120.8° | 120.1° |
| CAF | CAD | CAE | 119.2° | 120.2° |
| CAD | CAF | H12 | 120.0° | 119.9° |
| CAF | CAD | H13 | 120.4° | 119.9° |
| CAR | CAP | CAE | 120.2° | 120.2° |
| CAP | CAR | NAN | 122.4° | 121.2° |
| CAP | CAR | CAG | 122.2° | 121.3° |
| CAP | CAE | CAD | 120.4° | 119.8° |
| CAP | CAE | H14 | 119.8° | 120.1° |
| CAR | NAN | CAS | 112.8° | 117.3° |
| NAN | CAR | CAG | 115.4° | 117.5° |
| CAR | NAN | H16 | 123.6° | 121.3° |
| NAN | CAS | OAA | 124.2° | 127.4° |
| NAN | CAS | SAO | 109.9° | 105.3° |
| CAS | NAN | H16 | 123.6° | 121.3° |
| OAA | CAS | SAO | 125.8° | 127.3° |
| CAE | CAD | H13 | 120.4° | 119.9° |
| CAD | CAE | H14 | 119.8° | 120.1° |
| CAR | CAG | SAO | 106.2° | 105.4° |
| CAR | CAG | H15 | 126.9° | 127.3° |
| CAS | SAO | CAG | 95.7° | 94.5° |
| SAO | CAG | H15 | 126.9° | 127.3° |
| H1 | CAK | H2 | 109.5° | 110.1° |
| H3 | CAI | H4 | 109.4° | 110.0° |
| H5 | CAJ | H6 | 109.5° | 110.4° |
| H7 | CAL | H8 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAL | CAT | H7 | 119.8° | 118.3° |
| CAJ | CAL | CAT | H8 | 119.8° | 118.3° |
| CAJ | CAL | CAT | NAM | 131.5° | 156.6° |
| CAL | CAJ | CAI | H5 | 119.5° | 118.6° |
| CAL | CAJ | CAI | H6 | 119.5° | 118.9° |
| CAJ | CAL | CAT | CAK | 12.6° | 37.9° |
| CAL | CAJ | CAI | CAK | 14.5° | 23.7° |
| CAL | CAJ | CAI | H3 | 105.0° | 95.7° |
| CAL | CAJ | CAI | H4 | 133.9° | 143.0° |
| CAL | CAJ | H5 | H6 | 121.5° | 122.7° |
| CAJ | CAL | H7 | H8 | 120.6° | 123.4° |
| CAJ | CAL | CAT | H9 | 106.7° | 80.7° |
| CAL | CAT | NAM | CAK | 117.8° | 114.8° |
| CAL | CAT | NAM | H9 | 121.6° | 122.6° |
| CAL | CAT | NAM | SAU | 144.6° | 145.0° |
| CAT | CAL | CAJ | CAI | 1.4° | 38.0° |
| CAL | CAT | CAK | H9 | 119.3° | 118.6° |
| CAL | CAT | CAK | CAI | 21.9° | 23.6° |
| CAL | CAT | CAK | H1 | 97.8° | 142.9° |
| CAL | CAT | CAK | H2 | 141.5° | 95.7° |
| CAT | CAL | CAJ | H5 | 120.9° | 156.6° |
| CAT | CAL | CAJ | H6 | 118.1° | 80.9° |
| CAT | CAL | H7 | H8 | 120.5° | 123.3° |
| CAL | CAT | NAM | H10 | 94.7° | 35.0° |
| OAC | SAU | NAM | CAT | 162.3° | 48.6° |
| OAC | SAU | NAM | OAB | 123.9° | 132.9° |
| OAC | SAU | NAM | CAQ | 119.7° | 113.6° |
| OAC | SAU | OAB | CAQ | 116.1° | 123.0° |
| OAC | SAU | CAQ | CAH | 50.7° | 156.4° |
| OAC | SAU | CAQ | CAF | 128.8° | 23.3° |
| OAC | SAU | NAM | H10 | 77.0° | 131.4° |
| CAT | NAM | SAU | H10 | 120.7° | 180.0° |
| CAT | NAM | SAU | OAB | 38.4° | 178.5° |
| NAM | CAT | CAK | H9 | 120.8° | 122.7° |
| CAT | NAM | SAU | CAQ | 78.0° | 65.0° |
| NAM | CAT | CAK | CAI | 141.9° | 142.2° |
| NAM | CAT | CAK | H1 | 22.2° | 98.5° |
| NAM | CAT | CAK | H2 | 98.5° | 22.9° |
| NAM | CAT | CAL | H7 | 11.6° | 38.3° |
| NAM | CAT | CAL | H8 | 108.7° | 85.1° |
| NAM | SAU | OAB | CAQ | 120.3° | 114.1° |
| SAU | NAM | CAT | CAK | 97.6° | 100.2° |
| NAM | SAU | CAQ | CAH | 70.5° | 90.0° |
| NAM | SAU | CAQ | CAF | 110.0° | 90.3° |
| SAU | NAM | CAT | H9 | 23.0° | 22.4° |
| CAJ | CAI | CAK | CAT | 22.5° | 0.1° |
| CAJ | CAI | CAK | H3 | 119.4° | 119.3° |
| CAJ | CAI | CAK | H4 | 119.4° | 119.3° |
| CAJ | CAI | CAK | H1 | 97.2° | 119.2° |
| CAJ | CAI | CAK | H2 | 142.2° | 119.3° |
| CAJ | CAI | H3 | H4 | 121.7° | 121.4° |
| CAI | CAJ | H5 | H6 | 121.4° | 122.6° |
| CAI | CAJ | CAL | H7 | 121.2° | 80.3° |
| CAI | CAJ | CAL | H8 | 118.4° | 156.2° |
| OAB | SAU | CAQ | CAH | 169.0° | 23.5° |
| OAB | SAU | CAQ | CAF | 10.5° | 156.2° |
| OAB | SAU | NAM | H10 | 159.1° | 1.5° |
| CAT | CAK | CAI | H1 | 119.7° | 119.3° |
| CAT | CAK | CAI | H2 | 119.7° | 119.2° |
| CAT | CAK | H1 | H2 | 121.0° | 121.4° |
| CAT | CAK | CAI | H3 | 96.9° | 119.3° |
| CAT | CAK | CAI | H4 | 141.9° | 119.4° |
| CAK | CAT | CAL | H7 | 107.2° | 80.4° |
| CAK | CAT | CAL | H8 | 132.4° | 156.2° |
| CAK | CAT | NAM | H10 | 23.1° | 79.7° |
| SAU | CAQ | CAH | CAF | 179.5° | 179.7° |
| SAU | CAQ | CAH | CAP | 179.8° | 180.0° |
| SAU | CAQ | CAF | CAD | 179.6° | 180.0° |
| CAQ | SAU | NAM | H10 | 42.7° | 115.0° |
| SAU | CAQ | CAH | H11 | 0.2° | 0.1° |
| SAU | CAQ | CAF | H12 | 0.4° | 0.0° |
| CAI | CAK | H1 | H2 | 121.0° | 121.4° |
| CAK | CAI | H3 | H4 | 121.7° | 121.4° |
| CAK | CAI | CAJ | H5 | 134.0° | 142.3° |
| CAK | CAI | CAJ | H6 | 105.0° | 95.2° |
| CAI | CAK | CAT | H9 | 97.4° | 95.1° |
| CAQ | CAH | CAP | H11 | 180.0° | 179.9° |
| CAH | CAQ | CAF | CAD | 0.1° | 0.3° |
| CAQ | CAH | CAP | CAR | 179.2° | 180.0° |
| CAQ | CAH | CAP | CAE | 0.7° | 0.0° |
| CAH | CAQ | CAF | H12 | 179.9° | 179.7° |
| CAF | CAQ | CAH | CAP | 0.3° | 0.3° |
| CAQ | CAF | CAD | H12 | 180.0° | 179.9° |
| CAQ | CAF | CAD | CAE | 0.2° | 0.1° |
| CAF | CAQ | CAH | H11 | 179.7° | 179.8° |
| CAQ | CAF | CAD | H13 | 179.8° | 180.0° |
| CAH | CAP | CAR | CAE | 178.5° | 180.0° |
| CAH | CAP | CAR | NAN | 30.7° | 179.8° |
| CAH | CAP | CAE | CAD | 0.8° | 0.3° |
| CAH | CAP | CAR | CAG | 147.3° | 0.1° |
| CAH | CAP | CAE | H14 | 179.2° | 180.0° |
| CAF | CAD | CAE | CAP | 0.6° | 0.3° |
| CAF | CAD | CAE | H13 | 180.0° | 180.0° |
| CAF | CAD | CAE | H14 | 179.4° | 180.0° |
| CAP | CAR | NAN | CAG | 178.1° | 179.8° |
| CAP | CAR | NAN | CAS | 178.6° | 179.8° |
| CAR | CAP | CAE | CAD | 179.3° | 179.7° |
| CAP | CAR | CAG | SAO | 179.0° | 180.0° |
| CAR | CAP | CAH | H11 | 0.8° | 0.1° |
| CAR | CAP | CAE | H14 | 0.7° | 0.0° |
| CAP | CAR | CAG | H15 | 1.0° | 0.1° |
| CAP | CAR | NAN | H16 | 1.4° | 0.1° |
| CAE | CAP | CAR | NAN | 150.8° | 0.2° |
| CAP | CAE | CAD | H14 | 180.0° | 179.7° |
| CAE | CAP | CAR | CAG | 31.2° | 180.0° |
| CAE | CAP | CAH | H11 | 179.3° | 180.0° |
| CAP | CAE | CAD | H13 | 179.4° | 179.7° |
| CAR | NAN | CAS | H16 | 180.0° | 179.8° |
| CAR | NAN | CAS | OAA | 178.9° | 179.9° |
| CAR | NAN | CAS | SAO | 0.3° | 0.4° |
| NAN | CAR | CAG | SAO | 0.9° | 0.2° |
| NAN | CAR | CAG | H15 | 179.1° | 179.7° |
| NAN | CAS | OAA | SAO | 178.5° | 179.7° |
| CAS | NAN | CAR | CAG | 0.5° | 0.4° |
| NAN | CAS | SAO | CAG | 0.7° | 0.2° |
| OAA | CAS | SAO | CAG | 179.4° | 180.0° |
| OAA | CAS | NAN | H16 | 1.1° | 0.0° |
| CAE | CAD | CAF | H12 | 179.8° | 180.0° |
| CAR | CAG | SAO | CAS | 0.9° | 0.1° |
| CAR | CAG | SAO | H15 | 180.0° | 179.9° |
| CAG | CAR | NAN | H16 | 179.5° | 179.8° |
| CAS | SAO | CAG | H15 | 179.1° | 180.0° |
| SAO | CAS | NAN | H16 | 179.8° | 179.8° |
| H1 | CAK | CAI | H3 | 143.4° | 121.4° |
| H1 | CAK | CAI | H4 | 22.3° | 0.1° |
| H1 | CAK | CAT | H9 | 143.0° | 24.3° |
| H2 | CAK | CAI | H3 | 22.7° | 0.0° |
| H2 | CAK | CAI | H4 | 98.4° | 121.4° |
| H2 | CAK | CAT | H9 | 22.3° | 145.7° |
| H3 | CAI | CAJ | H5 | 14.5° | 23.0° |
| H3 | CAI | CAJ | H6 | 135.5° | 145.4° |
| H4 | CAI | CAJ | H5 | 106.6° | 98.4° |
| H4 | CAI | CAJ | H6 | 14.4° | 24.1° |
| H5 | CAJ | CAL | H7 | 119.3° | 38.3° |
| H5 | CAJ | CAL | H8 | 1.1° | 85.1° |
| H6 | CAJ | CAL | H7 | 1.7° | 160.8° |
| H6 | CAJ | CAL | H8 | 122.1° | 37.4° |
| H7 | CAL | CAT | H9 | 133.5° | 161.0° |
| H8 | CAL | CAT | H9 | 13.1° | 37.6° |
| H9 | CAT | NAM | H10 | 143.7° | 157.6° |
| H12 | CAF | CAD | H13 | 0.2° | 0.0° |
| H13 | CAD | CAE | H14 | 0.6° | 0.0° |
