1A4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAS | doub | 1.33Å | 1.44Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAD | CAI | sing | 1.38Å | 1.53Å | Aromatic |
| CAD | CAF | doub | 1.33Å | 1.43Å | Aromatic |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAF | SAN | sing | 1.76Å | 1.61Å | Aromatic |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAS | SAN | sing | 1.76Å | 1.61Å | Aromatic |
| CAS | SAU | sing | 1.76Å | 1.77Å | |
| SAU | OAB | doub | 1.42Å | 1.45Å | |
| SAU | NAL | sing | 1.66Å | 1.64Å | |
| OAC | SAU | doub | 1.42Å | 1.47Å | |
| NAL | CAP | sing | 1.40Å | 1.43Å | |
| NAL | H4 | sing | 0.97Å | 1.00Å | |
| CAP | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAG | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAE | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAQ | CAR | sing | 1.48Å | 1.48Å | |
| CAQ | CAH | sing | 1.40Å | 1.38Å | Aromatic |
| CAR | CAJ | doub | 1.34Å | 1.40Å | |
| CAJ | SAO | sing | 1.77Å | 1.55Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAT | SAO | sing | 1.77Å | 1.64Å | |
| OAA | CAT | doub | 1.22Å | 1.35Å | |
| NAM | CAR | sing | 1.37Å | 1.49Å | |
| NAM | CAT | sing | 1.34Å | 1.44Å | |
| NAM | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAI | H1 | 125.6° | 122.5° |
| CAS | CAI | CAD | 108.7° | 115.0° |
| CAI | CAS | SAN | 109.9° | 109.5° |
| CAI | CAS | SAU | 127.3° | 125.2° |
| H1 | CAI | CAD | 125.6° | 122.6° |
| CAI | CAD | CAF | 110.6° | 114.9° |
| CAI | CAD | H2 | 124.7° | 122.5° |
| CAF | CAD | H2 | 124.7° | 122.5° |
| CAD | CAF | SAN | 108.9° | 109.6° |
| CAD | CAF | H3 | 125.5° | 125.2° |
| SAN | CAF | H3 | 125.6° | 125.2° |
| CAF | SAN | CAS | 101.9° | 91.0° |
| SAN | CAS | SAU | 122.8° | 125.2° |
| CAS | SAU | OAB | 108.1° | 106.4° |
| CAS | SAU | NAL | 112.2° | 107.2° |
| CAS | SAU | OAC | 109.0° | 106.4° |
| OAB | SAU | NAL | 108.4° | 106.4° |
| OAB | SAU | OAC | 109.2° | 123.2° |
| NAL | SAU | OAC | 109.8° | 106.4° |
| SAU | NAL | CAP | 119.6° | 120.0° |
| SAU | NAL | H4 | 106.9° | 120.0° |
| CAP | NAL | H4 | 106.9° | 120.0° |
| NAL | CAP | CAG | 121.1° | 120.0° |
| NAL | CAP | CAK | 120.3° | 120.0° |
| CAG | CAP | CAK | 118.6° | 120.0° |
| CAP | CAG | CAE | 120.5° | 120.2° |
| CAP | CAG | H6 | 119.7° | 119.9° |
| CAP | CAK | CAQ | 120.9° | 119.7° |
| CAP | CAK | H5 | 119.6° | 120.1° |
| CAQ | CAK | H5 | 119.5° | 120.2° |
| CAK | CAQ | CAR | 117.7° | 120.1° |
| CAK | CAQ | CAH | 120.6° | 119.8° |
| CAE | CAG | H6 | 119.8° | 119.9° |
| CAG | CAE | CAH | 120.6° | 120.2° |
| CAG | CAE | H7 | 119.7° | 119.9° |
| CAH | CAE | H7 | 119.7° | 119.9° |
| CAE | CAH | H8 | 120.6° | 120.0° |
| CAE | CAH | CAQ | 118.8° | 120.0° |
| H8 | CAH | CAQ | 120.6° | 120.0° |
| CAR | CAQ | CAH | 121.7° | 120.1° |
| CAQ | CAR | CAJ | 128.9° | 121.3° |
| CAQ | CAR | NAM | 118.9° | 121.2° |
| CAR | CAJ | SAO | 110.8° | 105.4° |
| CAR | CAJ | H9 | 124.6° | 127.3° |
| CAJ | CAR | NAM | 112.2° | 117.5° |
| SAO | CAJ | H9 | 124.6° | 127.3° |
| CAJ | SAO | CAT | 100.6° | 94.5° |
| SAO | CAT | OAA | 129.1° | 127.3° |
| SAO | CAT | NAM | 108.8° | 105.3° |
| OAA | CAT | NAM | 122.1° | 127.4° |
| CAR | NAM | CAT | 107.6° | 117.3° |
| CAR | NAM | H10 | 126.2° | 121.3° |
| CAT | NAM | H10 | 126.2° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAI | H1 | CAD | 180.0° | 179.6° |
| CAS | CAI | CAD | CAF | 0.4° | 0.1° |
| CAS | CAI | CAD | H2 | 179.6° | 180.0° |
| CAI | CAS | SAN | CAF | 0.5° | 0.0° |
| CAI | CAS | SAN | SAU | 178.5° | 179.8° |
| CAI | CAS | SAU | OAB | 127.8° | 156.5° |
| CAI | CAS | SAU | NAL | 112.6° | 90.0° |
| CAI | CAS | SAU | OAC | 9.3° | 23.6° |
| H1 | CAI | CAD | CAF | 179.6° | 179.7° |
| H1 | CAI | CAD | H2 | 0.4° | 0.4° |
| H1 | CAI | CAS | SAN | 179.5° | 179.7° |
| H1 | CAI | CAS | SAU | 1.1° | 0.1° |
| CAI | CAD | CAF | H2 | 180.0° | 179.9° |
| CAI | CAD | CAF | SAN | 0.0° | 0.0° |
| CAI | CAD | CAF | H3 | 180.0° | 180.0° |
| CAD | CAI | CAS | SAN | 0.5° | 0.1° |
| CAD | CAI | CAS | SAU | 178.9° | 179.7° |
| CAD | CAF | SAN | H3 | 180.0° | 180.0° |
| CAD | CAF | SAN | CAS | 0.3° | 0.0° |
| H2 | CAD | CAF | SAN | 179.9° | 179.9° |
| H2 | CAD | CAF | H3 | 0.0° | 0.0° |
| CAF | SAN | CAS | SAU | 179.0° | 179.8° |
| H3 | CAF | SAN | CAS | 179.7° | 180.0° |
| SAN | CAS | SAU | OAB | 50.3° | 23.2° |
| SAN | CAS | SAU | NAL | 69.2° | 90.3° |
| SAN | CAS | SAU | OAC | 168.9° | 156.2° |
| CAS | SAU | OAB | NAL | 121.9° | 114.1° |
| CAS | SAU | OAB | OAC | 118.4° | 123.0° |
| CAS | SAU | NAL | OAC | 121.4° | 113.6° |
| CAS | SAU | NAL | CAP | 55.6° | 65.0° |
| CAS | SAU | NAL | H4 | 177.1° | 115.0° |
| OAB | SAU | NAL | OAC | 119.2° | 132.9° |
| OAB | SAU | NAL | CAP | 63.7° | 48.5° |
| OAB | SAU | NAL | H4 | 57.7° | 131.4° |
| SAU | NAL | CAP | H4 | 121.4° | 180.0° |
| SAU | NAL | CAP | CAG | 56.9° | 45.0° |
| SAU | NAL | CAP | CAK | 122.4° | 134.7° |
| OAC | SAU | NAL | CAP | 177.0° | 178.6° |
| OAC | SAU | NAL | H4 | 61.5° | 1.5° |
| NAL | CAP | CAG | CAK | 179.3° | 179.7° |
| NAL | CAP | CAK | CAQ | 179.8° | 180.0° |
| NAL | CAP | CAK | H5 | 0.2° | 0.0° |
| NAL | CAP | CAG | CAE | 179.5° | 180.0° |
| NAL | CAP | CAG | H6 | 0.5° | 0.0° |
| H4 | NAL | CAP | CAG | 64.5° | 135.0° |
| H4 | NAL | CAP | CAK | 116.2° | 45.3° |
| CAG | CAP | CAK | CAQ | 0.8° | 0.2° |
| CAG | CAP | CAK | H5 | 179.1° | 179.7° |
| CAP | CAG | CAE | H6 | 180.0° | 180.0° |
| CAP | CAG | CAE | CAH | 0.3° | 0.1° |
| CAP | CAG | CAE | H7 | 179.7° | 180.0° |
| CAP | CAK | CAQ | H5 | 180.0° | 180.0° |
| CAK | CAP | CAG | CAE | 0.2° | 0.3° |
| CAK | CAP | CAG | H6 | 179.8° | 179.8° |
| CAP | CAK | CAQ | CAR | 179.4° | 180.0° |
| CAP | CAK | CAQ | CAH | 1.1° | 0.1° |
| CAK | CAQ | CAH | CAE | 0.6° | 0.3° |
| CAK | CAQ | CAH | H8 | 179.4° | 180.0° |
| CAK | CAQ | CAR | CAH | 178.3° | 180.0° |
| CAK | CAQ | CAR | CAJ | 173.8° | 0.1° |
| CAK | CAQ | CAR | NAM | 4.4° | 179.7° |
| H5 | CAK | CAQ | CAR | 0.6° | 0.0° |
| H5 | CAK | CAQ | CAH | 178.9° | 180.0° |
| CAG | CAE | CAH | H7 | 180.0° | 179.9° |
| CAG | CAE | CAH | H8 | 180.0° | 179.9° |
| CAG | CAE | CAH | CAQ | 0.1° | 0.2° |
| H6 | CAG | CAE | CAH | 179.7° | 180.0° |
| H6 | CAG | CAE | H7 | 0.3° | 0.1° |
| CAE | CAH | H8 | CAQ | 180.0° | 179.7° |
| CAE | CAH | CAQ | CAR | 178.8° | 179.8° |
| H7 | CAE | CAH | H8 | 0.0° | 0.0° |
| H7 | CAE | CAH | CAQ | 180.0° | 179.7° |
| H8 | CAH | CAQ | CAR | 1.1° | 0.1° |
| CAQ | CAR | CAJ | NAM | 178.3° | 179.7° |
| CAQ | CAR | CAJ | SAO | 178.8° | 180.0° |
| CAQ | CAR | CAJ | H9 | 1.2° | 0.1° |
| CAQ | CAR | NAM | CAT | 178.2° | 179.8° |
| CAQ | CAR | NAM | H10 | 1.7° | 0.1° |
| CAH | CAQ | CAR | CAJ | 4.5° | 179.9° |
| CAH | CAQ | CAR | NAM | 177.3° | 0.3° |
| CAR | CAJ | SAO | H9 | 180.0° | 179.9° |
| CAR | CAJ | SAO | CAT | 0.9° | 0.0° |
| CAJ | CAR | NAM | CAT | 0.2° | 0.6° |
| CAJ | CAR | NAM | H10 | 179.8° | 179.7° |
| CAJ | SAO | CAT | OAA | 179.1° | 180.0° |
| SAO | CAJ | CAR | NAM | 0.5° | 0.3° |
| CAJ | SAO | CAT | NAM | 1.0° | 0.3° |
| H9 | CAJ | SAO | CAT | 179.1° | 180.0° |
| H9 | CAJ | CAR | NAM | 179.5° | 179.7° |
| SAO | CAT | OAA | NAM | 177.8° | 179.7° |
| SAO | CAT | NAM | CAR | 0.8° | 0.5° |
| SAO | CAT | NAM | H10 | 179.3° | 179.8° |
| OAA | CAT | NAM | CAR | 179.0° | 179.8° |
| OAA | CAT | NAM | H10 | 1.0° | 0.1° |
| CAR | NAM | CAT | H10 | 180.0° | 179.7° |
