49J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAH | sing | 1.53Å | 1.40Å | |
| CAJ | NAX | sing | 1.47Å | 1.49Å | |
| CAH | OAO | sing | 1.43Å | 1.43Å | |
| OAO | CAI | sing | 1.43Å | 1.46Å | |
| CAI | CAK | sing | 1.53Å | 1.55Å | |
| CAK | NAX | sing | 1.47Å | 1.50Å | |
| NAX | CAU | sing | 1.39Å | 1.33Å | |
| CAU | SAP | sing | 1.71Å | 1.52Å | Aromatic |
| CAU | CAW | doub | 1.40Å | 1.33Å | Aromatic |
| SAP | NAM | sing | 1.69Å | 1.62Å | Aromatic |
| NAM | CAV | doub | 1.32Å | 1.34Å | Aromatic |
| CAV | CAG | sing | 1.43Å | 1.34Å | Aromatic |
| CAV | CAW | sing | 1.46Å | 1.35Å | Aromatic |
| CAG | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | NAL | sing | 1.35Å | 1.34Å | Aromatic |
| NAL | CAE | doub | 1.30Å | 1.38Å | Aromatic |
| CAE | CAS | sing | 1.41Å | 1.37Å | Aromatic |
| CAS | CAR | sing | 1.48Å | 1.40Å | |
| CAR | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| CAR | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
| CAQ | NAB | sing | 1.40Å | 1.33Å | |
| CAQ | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | OAN | sing | 1.36Å | 1.38Å | |
| OAN | CAA | sing | 1.43Å | 1.46Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAD | H15 | sing | 1.08Å | 1.08Å | |
| CAC | H16 | sing | 1.08Å | 1.08Å | |
| NAB | H17 | sing | 0.97Å | 1.00Å | |
| NAB | H18 | sing | 0.97Å | 1.00Å | |
| CAA | H19 | sing | 1.09Å | 1.10Å | |
| CAA | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAJ | NAX | 104.3° | 109.2° |
| CAJ | CAH | OAO | 103.2° | 109.3° |
| CAH | CAJ | H1 | 110.8° | 109.6° |
| CAH | CAJ | H2 | 110.7° | 109.5° |
| CAJ | CAH | H3 | 111.0° | 109.5° |
| CAJ | CAH | H4 | 111.0° | 109.5° |
| CAJ | NAX | CAK | 119.9° | 110.8° |
| CAJ | NAX | CAU | 116.9° | 111.0° |
| NAX | CAJ | H1 | 110.7° | 109.5° |
| NAX | CAJ | H2 | 110.8° | 109.5° |
| CAH | OAO | CAI | 113.2° | 113.8° |
| OAO | CAH | H3 | 111.0° | 109.5° |
| OAO | CAH | H4 | 111.0° | 109.6° |
| OAO | CAI | CAK | 109.1° | 109.3° |
| OAO | CAI | H5 | 109.5° | 109.5° |
| OAO | CAI | H6 | 109.5° | 109.5° |
| CAI | CAK | NAX | 111.0° | 109.2° |
| CAK | CAI | H5 | 109.6° | 109.5° |
| CAK | CAI | H6 | 109.6° | 109.5° |
| CAI | CAK | H7 | 109.1° | 109.5° |
| CAI | CAK | H8 | 109.1° | 109.5° |
| CAK | NAX | CAU | 123.2° | 111.0° |
| NAX | CAK | H7 | 109.1° | 109.5° |
| NAX | CAK | H8 | 109.1° | 109.5° |
| NAX | CAU | SAP | 122.4° | 126.7° |
| NAX | CAU | CAW | 127.7° | 126.8° |
| SAP | CAU | CAW | 109.9° | 106.5° |
| CAU | SAP | NAM | 98.5° | 97.1° |
| CAU | CAW | CAV | 112.5° | 112.6° |
| CAU | CAW | NAL | 127.8° | 128.1° |
| SAP | NAM | CAV | 105.9° | 109.1° |
| NAM | CAV | CAG | 127.3° | 127.5° |
| NAM | CAV | CAW | 113.2° | 114.7° |
| CAG | CAV | CAW | 119.5° | 117.8° |
| CAV | CAG | CAS | 122.9° | 118.6° |
| CAV | CAG | H12 | 118.5° | 120.7° |
| CAV | CAW | NAL | 119.6° | 119.4° |
| CAG | CAS | CAE | 117.1° | 120.2° |
| CAG | CAS | CAR | 122.6° | 119.9° |
| CAS | CAG | H12 | 118.5° | 120.7° |
| CAW | NAL | CAE | 122.1° | 122.2° |
| NAL | CAE | CAS | 118.7° | 121.9° |
| NAL | CAE | H13 | 120.7° | 119.0° |
| CAE | CAS | CAR | 120.2° | 119.9° |
| CAS | CAE | H13 | 120.7° | 119.1° |
| CAS | CAR | CAF | 120.4° | 120.1° |
| CAS | CAR | CAD | 119.9° | 120.0° |
| CAF | CAR | CAD | 119.7° | 119.9° |
| CAR | CAF | CAT | 119.7° | 119.9° |
| CAR | CAF | H14 | 120.1° | 120.1° |
| CAR | CAD | CAC | 120.5° | 120.0° |
| CAR | CAD | H15 | 119.7° | 120.0° |
| CAF | CAT | CAQ | 119.2° | 120.0° |
| CAF | CAT | OAN | 125.1° | 120.0° |
| CAT | CAF | H14 | 120.1° | 120.0° |
| CAD | CAC | CAQ | 119.3° | 120.1° |
| CAC | CAD | H15 | 119.8° | 120.0° |
| CAD | CAC | H16 | 120.3° | 119.9° |
| CAC | CAQ | NAB | 120.9° | 119.9° |
| CAC | CAQ | CAT | 121.6° | 120.1° |
| CAQ | CAC | H16 | 120.4° | 120.0° |
| NAB | CAQ | CAT | 117.5° | 120.0° |
| CAQ | NAB | H17 | 109.5° | 120.0° |
| CAQ | NAB | H18 | 109.5° | 120.0° |
| CAQ | CAT | OAN | 115.6° | 120.0° |
| CAT | OAN | CAA | 117.3° | 117.0° |
| OAN | CAA | H19 | 109.5° | 109.5° |
| OAN | CAA | H20 | 109.5° | 109.5° |
| OAN | CAA | H21 | 109.5° | 109.5° |
| H1 | CAJ | H2 | 109.5° | 109.6° |
| H3 | CAH | H4 | 109.5° | 109.5° |
| H5 | CAI | H6 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H17 | NAB | H18 | 109.5° | 119.9° |
| H19 | CAA | H20 | 109.4° | 109.4° |
| H19 | CAA | H21 | 109.5° | 109.5° |
| H20 | CAA | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAJ | NAX | H1 | 119.2° | 120.0° |
| CAH | CAJ | NAX | H2 | 119.2° | 119.9° |
| CAJ | CAH | OAO | H3 | 119.0° | 119.9° |
| CAJ | CAH | OAO | H4 | 119.0° | 119.9° |
| CAJ | CAH | OAO | CAI | 80.7° | 58.7° |
| CAH | CAJ | NAX | CAK | 15.3° | 58.6° |
| CAH | CAJ | NAX | CAU | 167.3° | 177.6° |
| CAH | CAJ | H1 | H2 | 122.4° | 120.2° |
| CAJ | CAH | H3 | H4 | 122.9° | 120.1° |
| NAX | CAJ | CAH | OAO | 69.5° | 56.8° |
| CAJ | NAX | CAK | CAI | 34.1° | 58.6° |
| CAJ | NAX | CAK | CAU | 177.2° | 123.8° |
| CAJ | NAX | CAU | SAP | 14.1° | 0.0° |
| CAJ | NAX | CAU | CAW | 163.4° | 179.7° |
| NAX | CAJ | H1 | H2 | 122.4° | 120.1° |
| NAX | CAJ | CAH | H3 | 49.5° | 63.1° |
| NAX | CAJ | CAH | H4 | 171.5° | 176.8° |
| CAJ | NAX | CAK | H7 | 86.1° | 178.5° |
| CAJ | NAX | CAK | H8 | 154.3° | 61.3° |
| CAH | OAO | CAI | CAK | 25.3° | 58.7° |
| OAO | CAH | CAJ | H1 | 49.7° | 63.1° |
| OAO | CAH | CAJ | H2 | 171.3° | 176.7° |
| OAO | CAH | H3 | H4 | 122.8° | 120.2° |
| CAH | OAO | CAI | H5 | 94.7° | 61.3° |
| CAH | OAO | CAI | H6 | 145.2° | 178.6° |
| OAO | CAI | CAK | H5 | 119.9° | 120.0° |
| OAO | CAI | CAK | H6 | 119.9° | 119.9° |
| OAO | CAI | CAK | NAX | 27.3° | 56.8° |
| CAI | OAO | CAH | H3 | 38.3° | 61.2° |
| CAI | OAO | CAH | H4 | 160.3° | 178.6° |
| OAO | CAI | H5 | H6 | 120.1° | 120.1° |
| OAO | CAI | CAK | H7 | 92.9° | 176.8° |
| OAO | CAI | CAK | H8 | 147.5° | 63.1° |
| CAI | CAK | NAX | H7 | 120.2° | 119.9° |
| CAI | CAK | NAX | H8 | 120.2° | 119.9° |
| CAI | CAK | NAX | CAU | 143.1° | 177.6° |
| CAK | CAI | H5 | H6 | 120.2° | 120.1° |
| CAI | CAK | H7 | H8 | 119.3° | 120.1° |
| CAK | NAX | CAU | SAP | 168.6° | 123.7° |
| CAK | NAX | CAU | CAW | 13.8° | 56.6° |
| CAK | NAX | CAJ | H1 | 103.9° | 61.3° |
| CAK | NAX | CAJ | H2 | 134.5° | 178.5° |
| NAX | CAK | CAI | H5 | 147.2° | 63.1° |
| NAX | CAK | CAI | H6 | 92.6° | 176.7° |
| NAX | CAK | H7 | H8 | 119.3° | 120.1° |
| NAX | CAU | SAP | CAW | 177.9° | 179.7° |
| NAX | CAU | SAP | NAM | 178.1° | 180.0° |
| NAX | CAU | CAW | CAV | 177.8° | 179.9° |
| NAX | CAU | CAW | NAL | 3.1° | 0.1° |
| CAU | NAX | CAJ | H1 | 73.5° | 62.4° |
| CAU | NAX | CAJ | H2 | 48.2° | 57.7° |
| CAU | NAX | CAK | H7 | 96.7° | 57.6° |
| CAU | NAX | CAK | H8 | 22.9° | 62.5° |
| CAU | SAP | NAM | CAV | 0.3° | 0.0° |
| SAP | CAU | CAW | CAV | 0.0° | 0.4° |
| SAP | CAU | CAW | NAL | 179.1° | 179.8° |
| CAW | CAU | SAP | NAM | 0.2° | 0.2° |
| CAU | CAW | CAV | NAM | 0.3° | 0.4° |
| CAU | CAW | CAV | CAG | 178.7° | 179.7° |
| CAU | CAW | CAV | NAL | 179.2° | 179.8° |
| CAU | CAW | NAL | CAE | 178.7° | 180.0° |
| SAP | NAM | CAV | CAG | 178.7° | 180.0° |
| SAP | NAM | CAV | CAW | 0.4° | 0.2° |
| NAM | CAV | CAG | CAW | 178.2° | 179.9° |
| NAM | CAV | CAG | CAS | 177.5° | 180.0° |
| NAM | CAV | CAW | NAL | 179.0° | 179.8° |
| NAM | CAV | CAG | H12 | 2.5° | 0.0° |
| CAV | CAG | CAS | H12 | 180.0° | 180.0° |
| CAG | CAV | CAW | NAL | 0.5° | 0.1° |
| CAV | CAG | CAS | CAE | 1.9° | 0.7° |
| CAV | CAG | CAS | CAR | 177.6° | 180.0° |
| CAW | CAV | CAG | CAS | 0.7° | 0.2° |
| CAV | CAW | NAL | CAE | 0.4° | 0.1° |
| CAW | CAV | CAG | H12 | 179.3° | 179.8° |
| CAG | CAS | CAE | NAL | 2.0° | 1.0° |
| CAG | CAS | CAE | CAR | 175.8° | 179.3° |
| CAG | CAS | CAR | CAF | 26.6° | 180.0° |
| CAG | CAS | CAR | CAD | 155.5° | 0.3° |
| CAG | CAS | CAE | H13 | 178.1° | 179.7° |
| CAW | NAL | CAE | CAS | 0.9° | 0.7° |
| CAW | NAL | CAE | H13 | 179.1° | 180.0° |
| NAL | CAE | CAS | H13 | 180.0° | 179.4° |
| NAL | CAE | CAS | CAR | 177.8° | 179.7° |
| CAE | CAS | CAR | CAF | 148.9° | 0.7° |
| CAE | CAS | CAR | CAD | 28.9° | 179.6° |
| CAE | CAS | CAG | H12 | 178.1° | 179.3° |
| CAS | CAR | CAF | CAD | 177.8° | 179.7° |
| CAS | CAR | CAF | CAT | 178.5° | 180.0° |
| CAS | CAR | CAD | CAC | 178.8° | 179.9° |
| CAR | CAS | CAG | H12 | 2.4° | 0.0° |
| CAR | CAS | CAE | H13 | 2.3° | 0.4° |
| CAS | CAR | CAF | H14 | 1.5° | 0.1° |
| CAS | CAR | CAD | H15 | 1.3° | 0.0° |
| CAR | CAF | CAT | H14 | 180.0° | 179.9° |
| CAF | CAR | CAD | CAC | 0.9° | 0.3° |
| CAR | CAF | CAT | CAQ | 0.5° | 0.1° |
| CAR | CAF | CAT | OAN | 179.8° | 180.0° |
| CAF | CAR | CAD | H15 | 179.1° | 179.7° |
| CAD | CAR | CAF | CAT | 0.6° | 0.3° |
| CAR | CAD | CAC | H15 | 180.0° | 179.9° |
| CAR | CAD | CAC | CAQ | 1.1° | 0.1° |
| CAD | CAR | CAF | H14 | 179.4° | 179.8° |
| CAR | CAD | CAC | H16 | 178.9° | 180.0° |
| CAF | CAT | CAQ | CAC | 0.7° | 0.2° |
| CAF | CAT | CAQ | NAB | 179.6° | 179.9° |
| CAF | CAT | CAQ | OAN | 179.4° | 180.0° |
| CAF | CAT | OAN | CAA | 15.0° | 0.0° |
| CAD | CAC | CAQ | H16 | 180.0° | 180.0° |
| CAD | CAC | CAQ | NAB | 179.8° | 180.0° |
| CAD | CAC | CAQ | CAT | 1.0° | 0.3° |
| CAC | CAQ | NAB | CAT | 178.9° | 179.7° |
| CAC | CAQ | CAT | OAN | 179.9° | 179.7° |
| CAQ | CAC | CAD | H15 | 178.9° | 180.0° |
| CAC | CAQ | NAB | H17 | 180.0° | 0.0° |
| CAC | CAQ | NAB | H18 | 60.0° | 179.9° |
| NAB | CAQ | CAT | OAN | 1.0° | 0.0° |
| NAB | CAQ | CAC | H16 | 0.2° | 0.0° |
| CAQ | NAB | H17 | H18 | 120.0° | 180.0° |
| CAQ | CAT | OAN | CAA | 165.7° | 180.0° |
| CAQ | CAT | CAF | H14 | 179.5° | 180.0° |
| CAT | CAQ | CAC | H16 | 179.0° | 179.7° |
| CAT | CAQ | NAB | H17 | 1.1° | 179.7° |
| CAT | CAQ | NAB | H18 | 118.9° | 0.2° |
| OAN | CAT | CAF | H14 | 0.2° | 0.1° |
| CAT | OAN | CAA | H19 | 180.0° | 180.0° |
| CAT | OAN | CAA | H20 | 60.0° | 60.0° |
| CAT | OAN | CAA | H21 | 60.0° | 60.0° |
| OAN | CAA | H19 | H20 | 120.0° | 120.0° |
| OAN | CAA | H19 | H21 | 120.0° | 120.0° |
| OAN | CAA | H20 | H21 | 120.0° | 120.0° |
| H1 | CAJ | CAH | H3 | 168.7° | 177.0° |
| H1 | CAJ | CAH | H4 | 69.3° | 56.9° |
| H2 | CAJ | CAH | H3 | 69.7° | 56.8° |
| H2 | CAJ | CAH | H4 | 52.3° | 63.3° |
| H5 | CAI | CAK | H7 | 27.0° | 56.8° |
| H5 | CAI | CAK | H8 | 92.5° | 177.0° |
| H6 | CAI | CAK | H7 | 147.2° | 63.3° |
| H6 | CAI | CAK | H8 | 27.6° | 56.8° |
| H15 | CAD | CAC | H16 | 1.1° | 0.0° |
| H19 | CAA | H20 | H21 | 120.0° | 120.0° |
