NJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAU | sing | 1.43Å | 1.45Å | |
| OAU | CAZ | sing | 1.35Å | 1.37Å | |
| NAO | CAZ | doub | 1.33Å | 1.35Å | Aromatic |
| NAO | CAX | sing | 1.33Å | 1.34Å | Aromatic |
| CAZ | NAP | sing | 1.33Å | 1.33Å | Aromatic |
| CAK | NAQ | sing | 1.47Å | 1.49Å | |
| CAK | CAL | sing | 1.53Å | 1.43Å | |
| NAQ | CAX | sing | 1.38Å | 1.34Å | |
| CAX | NAN | doub | 1.33Å | 1.36Å | Aromatic |
| CAL | CAW | sing | 1.51Å | 1.49Å | |
| NAP | CAY | doub | 1.33Å | 1.34Å | Aromatic |
| NAN | CAY | sing | 1.33Å | 1.32Å | Aromatic |
| CAW | CAI | doub | 1.34Å | 1.33Å | Aromatic |
| CAW | CBD | sing | 1.47Å | 1.33Å | Aromatic |
| CAY | NAR | sing | 1.38Å | 1.34Å | |
| CAF | CBD | sing | 1.40Å | 1.35Å | Aromatic |
| CAF | CAC | doub | 1.37Å | 1.40Å | Aromatic |
| CAI | NAS | sing | 1.37Å | 1.34Å | Aromatic |
| CBD | CBC | doub | 1.41Å | 1.34Å | Aromatic |
| NAR | CAV | sing | 1.40Å | 1.37Å | |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| NAS | CBC | sing | 1.38Å | 1.37Å | Aromatic |
| CBC | CAE | sing | 1.39Å | 1.34Å | Aromatic |
| CAB | CAE | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | CAJ | doub | 1.38Å | 1.43Å | Aromatic |
| CAV | CAD | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | CBA | sing | 1.40Å | 1.35Å | Aromatic |
| CAD | CAG | doub | 1.36Å | 1.39Å | Aromatic |
| CBA | CAH | sing | 1.46Å | 1.33Å | Aromatic |
| CBA | CBB | doub | 1.41Å | 1.36Å | Aromatic |
| CAG | CBB | sing | 1.39Å | 1.32Å | Aromatic |
| CAH | NAM | doub | 1.30Å | 1.34Å | Aromatic |
| CBB | NAT | sing | 1.37Å | 1.31Å | Aromatic |
| NAM | NAT | sing | 1.40Å | 1.37Å | Aromatic |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| NAR | H6 | sing | 0.97Å | 1.00Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| NAQ | H10 | sing | 0.97Å | 1.00Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAC | H16 | sing | 1.08Å | 1.08Å | |
| CAB | H17 | sing | 1.08Å | 1.08Å | |
| CAE | H18 | sing | 1.08Å | 1.08Å | |
| NAS | H19 | sing | 0.97Å | 1.00Å | |
| CAI | H20 | sing | 1.08Å | 1.08Å | |
| NAT | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAU | CAZ | 110.6° | 117.0° |
| OAU | CAA | H7 | 109.5° | 109.4° |
| OAU | CAA | H8 | 109.5° | 109.5° |
| OAU | CAA | H9 | 109.5° | 109.4° |
| OAU | CAZ | NAO | 121.4° | 120.0° |
| OAU | CAZ | NAP | 119.1° | 120.0° |
| CAZ | NAO | CAX | 119.0° | 120.0° |
| NAO | CAZ | NAP | 119.4° | 120.1° |
| NAO | CAX | NAQ | 122.2° | 120.0° |
| NAO | CAX | NAN | 120.1° | 120.0° |
| CAZ | NAP | CAY | 122.4° | 120.0° |
| NAQ | CAK | CAL | 108.3° | 109.4° |
| CAK | NAQ | CAX | 112.3° | 120.0° |
| CAK | NAQ | H10 | 108.8° | 120.0° |
| NAQ | CAK | H11 | 109.8° | 109.5° |
| NAQ | CAK | H12 | 109.8° | 109.5° |
| CAK | CAL | CAW | 114.7° | 109.4° |
| CAL | CAK | H11 | 109.8° | 109.4° |
| CAL | CAK | H12 | 109.8° | 109.4° |
| CAK | CAL | H13 | 108.1° | 109.5° |
| CAK | CAL | H14 | 108.1° | 109.5° |
| NAQ | CAX | NAN | 117.5° | 120.0° |
| CAX | NAQ | H10 | 108.7° | 120.1° |
| CAX | NAN | CAY | 120.9° | 119.9° |
| CAL | CAW | CAI | 131.7° | 126.5° |
| CAL | CAW | CBD | 115.6° | 126.5° |
| CAW | CAL | H13 | 108.2° | 109.5° |
| CAW | CAL | H14 | 108.1° | 109.4° |
| NAP | CAY | NAN | 118.1° | 120.0° |
| NAP | CAY | NAR | 117.9° | 120.0° |
| NAN | CAY | NAR | 124.0° | 120.0° |
| CAI | CAW | CBD | 112.7° | 107.0° |
| CAW | CAI | NAS | 105.4° | 109.9° |
| CAW | CAI | H20 | 127.3° | 125.1° |
| CAW | CBD | CAF | 129.6° | 134.0° |
| CAW | CBD | CBC | 105.2° | 106.0° |
| CAY | NAR | CAV | 124.9° | 120.0° |
| CAY | NAR | H6 | 117.5° | 120.0° |
| CBD | CAF | CAC | 119.4° | 119.8° |
| CAF | CBD | CBC | 125.2° | 120.0° |
| CBD | CAF | H15 | 120.3° | 120.1° |
| CAF | CAC | CAB | 116.1° | 120.5° |
| CAC | CAF | H15 | 120.3° | 120.1° |
| CAF | CAC | H16 | 121.9° | 119.7° |
| CAI | NAS | CBC | 108.3° | 109.9° |
| CAI | NAS | H19 | 125.9° | 125.0° |
| NAS | CAI | H20 | 127.3° | 125.0° |
| CBD | CBC | NAS | 108.4° | 107.2° |
| CBD | CBC | CAE | 118.2° | 119.3° |
| NAR | CAV | CAJ | 126.7° | 119.8° |
| NAR | CAV | CAD | 115.4° | 119.8° |
| CAV | NAR | H6 | 117.5° | 119.9° |
| CAC | CAB | CAE | 120.3° | 120.6° |
| CAB | CAC | H16 | 122.0° | 119.8° |
| CAC | CAB | H17 | 119.9° | 119.7° |
| NAS | CBC | CAE | 133.4° | 133.5° |
| CBC | NAS | H19 | 125.9° | 125.1° |
| CBC | CAE | CAB | 120.8° | 119.8° |
| CBC | CAE | H18 | 119.6° | 120.1° |
| CAE | CAB | H17 | 119.8° | 119.7° |
| CAB | CAE | H18 | 119.6° | 120.0° |
| CAJ | CAV | CAD | 117.9° | 120.3° |
| CAV | CAJ | CBA | 119.0° | 119.5° |
| CAV | CAJ | H1 | 120.5° | 120.3° |
| CAV | CAD | CAG | 119.6° | 120.8° |
| CAV | CAD | H5 | 120.2° | 119.6° |
| CAJ | CBA | CAH | 131.7° | 133.9° |
| CAJ | CBA | CBB | 121.3° | 119.7° |
| CBA | CAJ | H1 | 120.5° | 120.2° |
| CAD | CAG | CBB | 120.8° | 120.1° |
| CAD | CAG | H4 | 119.6° | 119.9° |
| CAG | CAD | H5 | 120.2° | 119.6° |
| CAH | CBA | CBB | 107.0° | 106.3° |
| CBA | CAH | NAM | 109.2° | 107.8° |
| CBA | CAH | H2 | 125.4° | 126.1° |
| CBA | CBB | CAG | 121.5° | 119.6° |
| CBA | CBB | NAT | 108.9° | 106.7° |
| CAG | CBB | NAT | 129.6° | 133.7° |
| CBB | CAG | H4 | 119.6° | 119.9° |
| CAH | NAM | NAT | 106.7° | 110.1° |
| NAM | CAH | H2 | 125.4° | 126.1° |
| CBB | NAT | NAM | 108.2° | 109.1° |
| CBB | NAT | H3 | 125.9° | 125.5° |
| NAM | NAT | H3 | 125.9° | 125.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H9 | 109.5° | 109.5° |
| H11 | CAK | H12 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAU | CAZ | NAO | 154.2° | 180.0° |
| CAA | OAU | CAZ | NAP | 27.7° | 0.0° |
| OAU | CAA | H7 | H8 | 120.0° | 120.0° |
| OAU | CAA | H7 | H9 | 120.0° | 119.9° |
| OAU | CAA | H8 | H9 | 120.0° | 120.0° |
| OAU | CAZ | NAO | NAP | 178.1° | 180.0° |
| OAU | CAZ | NAO | CAX | 177.6° | 179.7° |
| OAU | CAZ | NAP | CAY | 179.7° | 180.0° |
| CAZ | OAU | CAA | H7 | 180.0° | 60.0° |
| CAZ | OAU | CAA | H8 | 60.0° | 180.0° |
| CAZ | OAU | CAA | H9 | 60.0° | 60.0° |
| CAZ | NAO | CAX | NAQ | 178.6° | 180.0° |
| CAZ | NAO | CAX | NAN | 3.1° | 0.3° |
| NAO | CAZ | NAP | CAY | 1.6° | 0.0° |
| CAX | NAO | CAZ | NAP | 0.5° | 0.3° |
| NAO | CAX | NAQ | CAK | 126.0° | 0.0° |
| NAO | CAX | NAQ | NAN | 175.6° | 179.7° |
| NAO | CAX | NAN | CAY | 3.8° | 0.0° |
| NAO | CAX | NAQ | H10 | 113.6° | 180.0° |
| CAZ | NAP | CAY | NAN | 1.0° | 0.3° |
| CAZ | NAP | CAY | NAR | 179.6° | 180.0° |
| NAQ | CAK | CAL | H11 | 119.8° | 120.0° |
| NAQ | CAK | CAL | H12 | 119.8° | 120.0° |
| CAK | NAQ | CAX | H10 | 120.4° | 180.0° |
| CAK | NAQ | CAX | NAN | 49.6° | 179.7° |
| NAQ | CAK | CAL | CAW | 131.2° | 180.0° |
| NAQ | CAK | H11 | H12 | 120.5° | 120.1° |
| NAQ | CAK | CAL | H13 | 108.0° | 60.0° |
| NAQ | CAK | CAL | H14 | 10.4° | 60.0° |
| CAL | CAK | NAQ | CAX | 165.8° | 180.0° |
| CAK | CAL | CAW | H13 | 120.8° | 120.0° |
| CAK | CAL | CAW | H14 | 120.8° | 119.9° |
| CAK | CAL | CAW | CAI | 13.2° | 95.0° |
| CAK | CAL | CAW | CBD | 168.3° | 85.3° |
| CAL | CAK | NAQ | H10 | 45.4° | 0.0° |
| CAL | CAK | H11 | H12 | 120.6° | 120.0° |
| CAK | CAL | H13 | H14 | 117.6° | 120.0° |
| NAQ | CAX | NAN | CAY | 179.4° | 179.7° |
| CAX | NAQ | CAK | H11 | 46.0° | 60.1° |
| CAX | NAQ | CAK | H12 | 74.4° | 60.0° |
| CAX | NAN | CAY | NAP | 1.7° | 0.3° |
| CAX | NAN | CAY | NAR | 176.9° | 180.0° |
| NAN | CAX | NAQ | H10 | 70.8° | 0.3° |
| CAL | CAW | CAI | CBD | 178.6° | 179.7° |
| CAL | CAW | CBD | CAF | 1.5° | 0.1° |
| CAL | CAW | CAI | NAS | 179.9° | 179.9° |
| CAL | CAW | CBD | CBC | 179.4° | 179.9° |
| CAW | CAL | CAK | H11 | 11.4° | 60.0° |
| CAW | CAL | CAK | H12 | 109.0° | 60.0° |
| CAW | CAL | H13 | H14 | 117.6° | 120.0° |
| CAL | CAW | CAI | H20 | 0.1° | 0.0° |
| NAP | CAY | NAN | NAR | 178.6° | 179.7° |
| NAP | CAY | NAR | CAV | 176.2° | 5.1° |
| NAP | CAY | NAR | H6 | 3.8° | 175.0° |
| NAN | CAY | NAR | CAV | 2.4° | 174.6° |
| NAN | CAY | NAR | H6 | 177.7° | 5.3° |
| CAI | CAW | CBD | CAF | 179.7° | 179.8° |
| CAW | CAI | NAS | H20 | 180.0° | 179.8° |
| CAI | CAW | CBD | CBC | 1.8° | 0.3° |
| CAW | CAI | NAS | CBC | 0.6° | 0.4° |
| CAI | CAW | CAL | H13 | 107.6° | 144.9° |
| CAI | CAW | CAL | H14 | 133.9° | 24.9° |
| CAW | CAI | NAS | H19 | 179.4° | 179.9° |
| CAW | CBD | CAF | CBC | 177.5° | 179.9° |
| CAW | CBD | CAF | CAC | 178.3° | 180.0° |
| CBD | CAW | CAI | NAS | 1.5° | 0.4° |
| CAW | CBD | CBC | NAS | 1.3° | 0.0° |
| CAW | CBD | CBC | CAE | 178.7° | 180.0° |
| CBD | CAW | CAL | H13 | 70.9° | 34.7° |
| CBD | CAW | CAL | H14 | 47.5° | 154.7° |
| CAW | CBD | CAF | H15 | 1.7° | 0.0° |
| CBD | CAW | CAI | H20 | 178.5° | 179.7° |
| CAY | NAR | CAV | H6 | 180.0° | 179.9° |
| CAY | NAR | CAV | CAJ | 6.1° | 146.9° |
| CAY | NAR | CAV | CAD | 173.1° | 33.7° |
| CBD | CAF | CAC | H15 | 180.0° | 180.0° |
| CBD | CAF | CAC | CAB | 0.4° | 0.0° |
| CAF | CBD | CBC | NAS | 179.3° | 180.0° |
| CAF | CBD | CBC | CAE | 0.7° | 0.0° |
| CBD | CAF | CAC | H16 | 179.6° | 180.0° |
| CAC | CAF | CBD | CBC | 0.8° | 0.0° |
| CAF | CAC | CAB | H16 | 180.0° | 180.0° |
| CAF | CAC | CAB | CAE | 0.0° | 0.0° |
| CAF | CAC | CAB | H17 | 180.0° | 180.0° |
| CAI | NAS | CBC | CBD | 0.4° | 0.3° |
| CAI | NAS | CBC | H19 | 180.0° | 179.7° |
| CAI | NAS | CBC | CAE | 179.6° | 179.8° |
| CBD | CBC | NAS | CAE | 179.9° | 180.0° |
| CBD | CBC | CAE | CAB | 0.3° | 0.0° |
| CBC | CBD | CAF | H15 | 179.1° | 180.0° |
| CBD | CBC | CAE | H18 | 179.7° | 180.0° |
| CBD | CBC | NAS | H19 | 179.5° | 180.0° |
| NAR | CAV | CAJ | CAD | 179.2° | 179.4° |
| NAR | CAV | CAJ | CBA | 177.8° | 179.9° |
| NAR | CAV | CAD | CAG | 178.2° | 179.9° |
| NAR | CAV | CAJ | H1 | 2.2° | 0.3° |
| NAR | CAV | CAD | H5 | 1.8° | 0.3° |
| CAC | CAB | CAE | CBC | 0.0° | 0.0° |
| CAC | CAB | CAE | H17 | 180.0° | 180.0° |
| CAB | CAC | CAF | H15 | 179.5° | 180.0° |
| CAC | CAB | CAE | H18 | 179.9° | 180.0° |
| NAS | CBC | CAE | CAB | 179.8° | 179.9° |
| NAS | CBC | CAE | H18 | 0.2° | 0.0° |
| CBC | NAS | CAI | H20 | 179.4° | 179.7° |
| CBC | CAE | CAB | H18 | 180.0° | 179.9° |
| CBC | CAE | CAB | H17 | 179.9° | 180.0° |
| CAE | CBC | NAS | H19 | 0.4° | 0.1° |
| CAE | CAB | CAC | H16 | 180.0° | 180.0° |
| CAV | CAJ | CBA | H1 | 180.0° | 179.7° |
| CAJ | CAV | CAD | CAG | 1.1° | 0.7° |
| CAV | CAJ | CBA | CAH | 179.7° | 179.7° |
| CAV | CAJ | CBA | CBB | 1.1° | 0.3° |
| CAJ | CAV | CAD | H5 | 178.9° | 179.6° |
| CAJ | CAV | NAR | H6 | 173.8° | 33.1° |
| CAD | CAV | CAJ | CBA | 1.4° | 0.7° |
| CAV | CAD | CAG | H5 | 180.0° | 179.6° |
| CAV | CAD | CAG | CBB | 0.6° | 0.4° |
| CAD | CAV | CAJ | H1 | 178.6° | 179.6° |
| CAV | CAD | CAG | H4 | 179.5° | 179.7° |
| CAD | CAV | NAR | H6 | 7.0° | 146.3° |
| CAJ | CBA | CAH | CBB | 179.3° | 180.0° |
| CAJ | CBA | CBB | CAG | 0.5° | 0.0° |
| CAJ | CBA | CAH | NAM | 178.9° | 180.0° |
| CAJ | CBA | CBB | NAT | 179.2° | 180.0° |
| CAJ | CBA | CAH | H2 | 1.1° | 0.0° |
| CAD | CAG | CBB | CBA | 0.2° | 0.0° |
| CAD | CAG | CBB | H4 | 180.0° | 180.0° |
| CAD | CAG | CBB | NAT | 178.6° | 179.9° |
| CAH | CBA | CBB | CAG | 179.9° | 180.0° |
| CBA | CAH | NAM | H2 | 180.0° | 179.9° |
| CAH | CBA | CBB | NAT | 1.4° | 0.1° |
| CBA | CAH | NAM | NAT | 1.6° | 0.0° |
| CAH | CBA | CAJ | H1 | 0.3° | 0.0° |
| CBA | CBB | CAG | NAT | 178.4° | 179.9° |
| CBB | CBA | CAH | NAM | 1.8° | 0.0° |
| CBA | CBB | NAT | NAM | 0.4° | 0.1° |
| CBB | CBA | CAJ | H1 | 178.9° | 180.0° |
| CBB | CBA | CAH | H2 | 178.2° | 180.0° |
| CBA | CBB | CAG | H4 | 179.8° | 179.9° |
| CBA | CBB | NAT | H3 | 179.6° | 180.0° |
| CAG | CBB | NAT | NAM | 179.0° | 180.0° |
| CBB | CAG | CAD | H5 | 179.4° | 180.0° |
| CAG | CBB | NAT | H3 | 1.0° | 0.1° |
| CAH | NAM | NAT | CBB | 0.7° | 0.0° |
| CAH | NAM | NAT | H3 | 179.3° | 179.9° |
| CBB | NAT | NAM | H3 | 180.0° | 179.9° |
| NAT | CBB | CAG | H4 | 1.4° | 0.0° |
| NAT | NAM | CAH | H2 | 178.4° | 179.9° |
| H4 | CAG | CAD | H5 | 0.5° | 0.0° |
| H7 | CAA | H8 | H9 | 120.0° | 120.0° |
| H10 | NAQ | CAK | H11 | 74.4° | 120.0° |
| H10 | NAQ | CAK | H12 | 165.2° | 119.9° |
| H11 | CAK | CAL | H13 | 132.2° | 180.0° |
| H11 | CAK | CAL | H14 | 109.4° | 59.9° |
| H12 | CAK | CAL | H13 | 11.8° | 60.0° |
| H12 | CAK | CAL | H14 | 130.3° | 179.9° |
| H15 | CAF | CAC | H16 | 0.5° | 0.0° |
| H16 | CAC | CAB | H17 | 0.0° | 0.0° |
| H17 | CAB | CAE | H18 | 0.1° | 0.1° |
| H19 | NAS | CAI | H20 | 0.6° | 0.0° |
