1A3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAD | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAI | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAR | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAR | sing | 1.51Å | 1.50Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| SAW | CAN | sing | 1.81Å | 1.78Å | |
| SAW | OAB | doub | 1.42Å | 1.44Å | |
| SAW | OAC | doub | 1.42Å | 1.47Å | |
| NAO | SAW | sing | 1.66Å | 1.64Å | |
| NAO | H8 | sing | 0.97Å | 1.00Å | |
| CAS | NAO | sing | 1.40Å | 1.45Å | |
| CAS | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAG | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAK | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAT | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAT | CAU | sing | 1.48Å | 1.49Å | |
| CAU | CAL | doub | 1.34Å | 1.44Å | |
| CAL | SAQ | sing | 1.77Å | 1.58Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAV | SAQ | sing | 1.77Å | 1.61Å | |
| OAA | CAV | doub | 1.22Å | 1.36Å | |
| NAP | CAU | sing | 1.37Å | 1.50Å | |
| NAP | CAV | sing | 1.34Å | 1.41Å | |
| NAP | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAH | CAR | 120.1° | 120.0° |
| CAE | CAH | H1 | 120.0° | 120.0° |
| CAH | CAE | CAD | 120.6° | 120.0° |
| CAH | CAE | H2 | 119.7° | 120.0° |
| CAR | CAH | H1 | 120.0° | 120.0° |
| CAH | CAR | CAI | 119.0° | 120.0° |
| CAH | CAR | CAN | 120.2° | 120.0° |
| CAD | CAE | H2 | 119.7° | 119.9° |
| CAE | CAD | CAF | 119.5° | 120.0° |
| CAE | CAD | H3 | 120.3° | 120.1° |
| CAF | CAD | H3 | 120.2° | 120.0° |
| CAD | CAF | H4 | 120.1° | 120.0° |
| CAD | CAF | CAI | 119.8° | 120.1° |
| H4 | CAF | CAI | 120.1° | 120.0° |
| CAF | CAI | H5 | 119.5° | 120.0° |
| CAF | CAI | CAR | 120.9° | 120.0° |
| H5 | CAI | CAR | 119.5° | 120.0° |
| CAI | CAR | CAN | 120.7° | 120.0° |
| CAR | CAN | H6 | 108.0° | 109.5° |
| CAR | CAN | H7 | 108.1° | 109.4° |
| CAR | CAN | SAW | 115.0° | 109.5° |
| H6 | CAN | H7 | 109.5° | 109.5° |
| H6 | CAN | SAW | 108.1° | 109.5° |
| H7 | CAN | SAW | 108.1° | 109.4° |
| CAN | SAW | OAB | 109.9° | 110.5° |
| CAN | SAW | OAC | 107.3° | 110.5° |
| CAN | SAW | NAO | 111.3° | 104.4° |
| OAB | SAW | OAC | 109.9° | 121.1° |
| OAB | SAW | NAO | 110.6° | 104.3° |
| OAC | SAW | NAO | 107.8° | 104.3° |
| SAW | NAO | H8 | 104.2° | 120.0° |
| SAW | NAO | CAS | 129.7° | 120.0° |
| H8 | NAO | CAS | 104.2° | 120.0° |
| NAO | CAS | CAM | 126.0° | 120.0° |
| NAO | CAS | CAJ | 115.3° | 120.1° |
| CAS | CAM | H9 | 120.3° | 120.1° |
| CAM | CAS | CAJ | 118.7° | 120.0° |
| CAS | CAM | CAT | 119.5° | 119.8° |
| H9 | CAM | CAT | 120.3° | 120.1° |
| CAS | CAJ | H10 | 119.1° | 119.9° |
| CAS | CAJ | CAG | 121.8° | 120.2° |
| H10 | CAJ | CAG | 119.1° | 119.9° |
| CAJ | CAG | CAK | 119.2° | 120.2° |
| CAJ | CAG | H11 | 120.4° | 119.9° |
| CAK | CAG | H11 | 120.4° | 119.9° |
| CAG | CAK | CAT | 120.4° | 120.0° |
| CAG | CAK | H12 | 119.8° | 120.0° |
| CAT | CAK | H12 | 119.8° | 120.0° |
| CAK | CAT | CAM | 120.3° | 119.7° |
| CAK | CAT | CAU | 115.6° | 120.1° |
| CAM | CAT | CAU | 124.1° | 120.1° |
| CAT | CAU | CAL | 127.7° | 121.3° |
| CAT | CAU | NAP | 121.9° | 121.2° |
| CAU | CAL | SAQ | 108.6° | 105.4° |
| CAU | CAL | H13 | 125.7° | 127.3° |
| CAL | CAU | NAP | 110.4° | 117.5° |
| SAQ | CAL | H13 | 125.7° | 127.3° |
| CAL | SAQ | CAV | 102.0° | 94.5° |
| SAQ | CAV | OAA | 127.3° | 127.4° |
| SAQ | CAV | NAP | 109.3° | 105.2° |
| OAA | CAV | NAP | 123.4° | 127.4° |
| CAU | NAP | CAV | 109.7° | 117.4° |
| CAU | NAP | H14 | 125.2° | 121.3° |
| CAV | NAP | H14 | 125.2° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAH | CAR | H1 | 180.0° | 179.7° |
| CAH | CAE | CAD | H2 | 180.0° | 179.9° |
| CAH | CAE | CAD | CAF | 0.3° | 0.1° |
| CAH | CAE | CAD | H3 | 179.7° | 179.9° |
| CAE | CAH | CAR | CAI | 0.9° | 0.0° |
| CAE | CAH | CAR | CAN | 179.4° | 180.0° |
| CAR | CAH | CAE | CAD | 0.1° | 0.1° |
| CAR | CAH | CAE | H2 | 179.9° | 179.9° |
| CAH | CAR | CAI | CAF | 1.3° | 0.0° |
| CAH | CAR | CAI | H5 | 178.7° | 180.0° |
| CAH | CAR | CAI | CAN | 178.4° | 180.0° |
| CAH | CAR | CAN | H6 | 118.1° | 150.0° |
| CAH | CAR | CAN | H7 | 0.2° | 30.0° |
| CAH | CAR | CAN | SAW | 121.0° | 89.9° |
| H1 | CAH | CAE | CAD | 179.9° | 179.7° |
| H1 | CAH | CAE | H2 | 0.1° | 0.4° |
| H1 | CAH | CAR | CAI | 179.1° | 179.7° |
| H1 | CAH | CAR | CAN | 0.6° | 0.3° |
| CAE | CAD | CAF | H3 | 180.0° | 180.0° |
| CAE | CAD | CAF | H4 | 180.0° | 180.0° |
| CAE | CAD | CAF | CAI | 0.0° | 0.0° |
| H2 | CAE | CAD | CAF | 179.7° | 179.9° |
| H2 | CAE | CAD | H3 | 0.3° | 0.1° |
| CAD | CAF | H4 | CAI | 180.0° | 180.0° |
| CAD | CAF | CAI | H5 | 179.2° | 180.0° |
| CAD | CAF | CAI | CAR | 0.8° | 0.0° |
| H3 | CAD | CAF | H4 | 0.0° | 0.0° |
| H3 | CAD | CAF | CAI | 180.0° | 180.0° |
| H4 | CAF | CAI | H5 | 0.8° | 0.0° |
| H4 | CAF | CAI | CAR | 179.2° | 180.0° |
| CAF | CAI | H5 | CAR | 180.0° | 180.0° |
| CAF | CAI | CAR | CAN | 179.7° | 179.9° |
| H5 | CAI | CAR | CAN | 0.3° | 0.0° |
| CAI | CAR | CAN | H6 | 60.3° | 30.0° |
| CAI | CAR | CAN | H7 | 178.6° | 150.0° |
| CAI | CAR | CAN | SAW | 60.6° | 90.0° |
| CAR | CAN | H6 | H7 | 117.4° | 120.0° |
| CAR | CAN | H6 | SAW | 125.1° | 120.0° |
| CAR | CAN | H7 | SAW | 125.1° | 120.0° |
| CAR | CAN | SAW | OAB | 6.3° | 64.5° |
| CAR | CAN | SAW | OAC | 125.8° | 72.3° |
| CAR | CAN | SAW | NAO | 116.5° | 176.1° |
| H6 | CAN | H7 | SAW | 117.5° | 120.0° |
| H6 | CAN | SAW | OAB | 114.5° | 175.5° |
| H6 | CAN | SAW | OAC | 5.0° | 47.8° |
| H6 | CAN | SAW | NAO | 122.7° | 63.8° |
| H7 | CAN | SAW | OAB | 127.2° | 55.4° |
| H7 | CAN | SAW | OAC | 113.4° | 167.8° |
| H7 | CAN | SAW | NAO | 4.3° | 56.2° |
| CAN | SAW | OAB | OAC | 117.8° | 131.5° |
| CAN | SAW | OAB | NAO | 123.2° | 111.7° |
| CAN | SAW | OAC | NAO | 120.0° | 111.7° |
| CAN | SAW | NAO | H8 | 51.7° | 116.4° |
| CAN | SAW | NAO | CAS | 174.4° | 63.7° |
| OAB | SAW | OAC | NAO | 120.6° | 116.8° |
| OAB | SAW | NAO | H8 | 174.2° | 0.3° |
| OAB | SAW | NAO | CAS | 63.2° | 179.8° |
| OAC | SAW | NAO | H8 | 65.7° | 127.6° |
| OAC | SAW | NAO | CAS | 57.0° | 52.3° |
| SAW | NAO | H8 | CAS | 138.1° | 179.9° |
| SAW | NAO | CAS | CAM | 11.8° | 104.7° |
| SAW | NAO | CAS | CAJ | 169.3° | 75.5° |
| H8 | NAO | CAS | CAM | 134.4° | 75.4° |
| H8 | NAO | CAS | CAJ | 46.6° | 104.4° |
| NAO | CAS | CAM | CAJ | 178.9° | 179.8° |
| NAO | CAS | CAM | H9 | 0.1° | 0.0° |
| NAO | CAS | CAJ | H10 | 0.4° | 0.0° |
| NAO | CAS | CAJ | CAG | 179.6° | 180.0° |
| NAO | CAS | CAM | CAT | 179.8° | 180.0° |
| CAS | CAM | H9 | CAT | 180.0° | 180.0° |
| CAM | CAS | CAJ | H10 | 179.5° | 179.8° |
| CAM | CAS | CAJ | CAG | 0.5° | 0.2° |
| CAS | CAM | CAT | CAK | 1.0° | 0.0° |
| CAS | CAM | CAT | CAU | 179.6° | 179.7° |
| H9 | CAM | CAS | CAJ | 179.1° | 179.7° |
| H9 | CAM | CAT | CAK | 179.0° | 180.0° |
| H9 | CAM | CAT | CAU | 0.3° | 0.3° |
| CAS | CAJ | H10 | CAG | 180.0° | 180.0° |
| CAS | CAJ | CAG | CAK | 0.2° | 0.1° |
| CAS | CAJ | CAG | H11 | 179.8° | 180.0° |
| CAJ | CAS | CAM | CAT | 0.9° | 0.2° |
| H10 | CAJ | CAG | CAK | 179.8° | 180.0° |
| H10 | CAJ | CAG | H11 | 0.2° | 0.0° |
| CAJ | CAG | CAK | H11 | 180.0° | 179.9° |
| CAJ | CAG | CAK | CAT | 0.3° | 0.3° |
| CAJ | CAG | CAK | H12 | 179.7° | 180.0° |
| CAG | CAK | CAT | H12 | 180.0° | 179.7° |
| CAG | CAK | CAT | CAM | 0.7° | 0.3° |
| CAG | CAK | CAT | CAU | 179.5° | 180.0° |
| H11 | CAG | CAK | CAT | 179.7° | 179.8° |
| H11 | CAG | CAK | H12 | 0.3° | 0.1° |
| CAK | CAT | CAM | CAU | 178.7° | 179.7° |
| CAK | CAT | CAU | CAL | 166.1° | 180.0° |
| CAK | CAT | CAU | NAP | 11.7° | 0.3° |
| H12 | CAK | CAT | CAM | 179.3° | 180.0° |
| H12 | CAK | CAT | CAU | 0.5° | 0.3° |
| CAM | CAT | CAU | CAL | 12.6° | 0.3° |
| CAM | CAT | CAU | NAP | 169.6° | 180.0° |
| CAT | CAU | CAL | NAP | 178.0° | 179.7° |
| CAT | CAU | CAL | SAQ | 179.0° | 180.0° |
| CAT | CAU | CAL | H13 | 1.0° | 0.0° |
| CAT | CAU | NAP | CAV | 178.6° | 179.7° |
| CAT | CAU | NAP | H14 | 1.4° | 0.0° |
| CAU | CAL | SAQ | H13 | 180.0° | 180.0° |
| CAU | CAL | SAQ | CAV | 1.1° | 0.0° |
| CAL | CAU | NAP | CAV | 0.4° | 0.5° |
| CAL | CAU | NAP | H14 | 179.6° | 179.7° |
| CAL | SAQ | CAV | OAA | 179.9° | 180.0° |
| SAQ | CAL | CAU | NAP | 1.0° | 0.3° |
| CAL | SAQ | CAV | NAP | 0.9° | 0.3° |
| H13 | CAL | SAQ | CAV | 178.9° | 180.0° |
| H13 | CAL | CAU | NAP | 179.0° | 179.7° |
| SAQ | CAV | OAA | NAP | 178.8° | 179.7° |
| SAQ | CAV | NAP | CAU | 0.3° | 0.5° |
| SAQ | CAV | NAP | H14 | 179.7° | 179.8° |
| OAA | CAV | NAP | CAU | 179.4° | 179.8° |
| OAA | CAV | NAP | H14 | 0.6° | 0.1° |
| CAU | NAP | CAV | H14 | 180.0° | 179.7° |
