A1ELE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAW | sing | 1.39Å | 1.42Å | Aromatic |
| CAK | CAX | doub | 1.39Å | 1.41Å | Aromatic |
| CAW | OAR | sing | 1.36Å | 1.38Å | |
| CAW | CAM | doub | 1.38Å | 1.41Å | Aromatic |
| CAA | OAR | sing | 1.43Å | 1.43Å | |
| CAX | CAM | sing | 1.40Å | 1.42Å | Aromatic |
| CAX | CAT | sing | 1.48Å | 1.39Å | |
| NAP | CAT | sing | 1.35Å | 1.37Å | |
| NAP | CAY | sing | 1.39Å | 1.33Å | |
| CAT | OAC | doub | 1.22Å | 1.23Å | |
| NAN | CAY | doub | 1.30Å | 1.34Å | Aromatic |
| NAN | NAO | sing | 1.26Å | 1.18Å | Aromatic |
| CAY | SAS | sing | 1.76Å | 1.69Å | Aromatic |
| NAO | CAZ | doub | 1.29Å | 1.33Å | Aromatic |
| SAS | CAZ | sing | 1.77Å | 1.67Å | Aromatic |
| CAZ | SBA | sing | 1.76Å | 1.75Å | |
| OAE | SBA | doub | 1.42Å | 1.53Å | |
| SBA | NAQ | sing | 1.66Å | 1.65Å | |
| SBA | OAD | doub | 1.42Å | 1.53Å | |
| NAQ | CAV | sing | 1.40Å | 1.35Å | |
| CAI | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CAV | sing | 1.39Å | 1.42Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CAL | doub | 1.39Å | 1.41Å | Aromatic |
| CAH | CAU | doub | 1.38Å | 1.42Å | Aromatic |
| CAL | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAB | sing | 1.51Å | 1.40Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.08Å | 1.08Å | |
| NAP | H15 | sing | 0.97Å | 1.00Å | |
| NAQ | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAG | CAK | 118.9° | 120.2° |
| CAG | CAJ | CAW | 121.2° | 120.3° |
| CAJ | CAG | H8 | 120.5° | 119.9° |
| CAG | CAJ | H11 | 119.4° | 119.9° |
| CAG | CAK | CAX | 120.9° | 120.0° |
| CAK | CAG | H8 | 120.5° | 120.0° |
| CAG | CAK | H12 | 119.6° | 120.0° |
| CAJ | CAW | OAR | 125.9° | 120.0° |
| CAJ | CAW | CAM | 119.0° | 120.0° |
| CAW | CAJ | H11 | 119.4° | 119.9° |
| CAK | CAX | CAM | 119.5° | 119.8° |
| CAK | CAX | CAT | 119.7° | 120.2° |
| CAX | CAK | H12 | 119.6° | 120.0° |
| OAR | CAW | CAM | 115.1° | 120.0° |
| CAW | OAR | CAA | 124.9° | 117.0° |
| CAW | CAM | CAX | 120.4° | 119.8° |
| CAW | CAM | H14 | 119.8° | 120.1° |
| OAR | CAA | H1 | 109.5° | 109.5° |
| OAR | CAA | H2 | 109.5° | 109.4° |
| OAR | CAA | H3 | 109.5° | 109.5° |
| CAM | CAX | CAT | 120.7° | 120.1° |
| CAX | CAM | H14 | 119.8° | 120.1° |
| CAX | CAT | NAP | 113.5° | 120.0° |
| CAX | CAT | OAC | 117.5° | 120.0° |
| CAT | NAP | CAY | 124.5° | 120.0° |
| NAP | CAT | OAC | 129.0° | 120.0° |
| CAT | NAP | H15 | 117.8° | 120.0° |
| NAP | CAY | NAN | 127.8° | 126.2° |
| NAP | CAY | SAS | 124.8° | 126.1° |
| CAY | NAP | H15 | 117.8° | 120.0° |
| CAY | NAN | NAO | 117.2° | 117.6° |
| NAN | CAY | SAS | 107.4° | 107.7° |
| NAN | NAO | CAZ | 116.4° | 117.9° |
| CAY | SAS | CAZ | 90.3° | 88.8° |
| NAO | CAZ | SAS | 108.8° | 107.9° |
| NAO | CAZ | SBA | 129.1° | 126.1° |
| SAS | CAZ | SBA | 122.1° | 126.0° |
| CAZ | SBA | OAE | 109.3° | 106.4° |
| CAZ | SBA | NAQ | 111.6° | 107.2° |
| CAZ | SBA | OAD | 105.2° | 106.4° |
| OAE | SBA | NAQ | 113.2° | 106.4° |
| OAE | SBA | OAD | 107.9° | 123.2° |
| NAQ | SBA | OAD | 109.3° | 106.4° |
| SBA | NAQ | CAV | 122.5° | 120.0° |
| SBA | NAQ | H16 | 106.1° | 120.0° |
| NAQ | CAV | CAI | 115.9° | 120.0° |
| NAQ | CAV | CAL | 125.2° | 120.1° |
| CAV | NAQ | H16 | 106.1° | 120.0° |
| CAF | CAI | CAV | 121.2° | 119.9° |
| CAI | CAF | CAH | 119.2° | 120.1° |
| CAI | CAF | H7 | 120.4° | 119.9° |
| CAF | CAI | H10 | 119.4° | 120.1° |
| CAI | CAV | CAL | 119.0° | 119.9° |
| CAV | CAI | H10 | 119.4° | 120.1° |
| CAF | CAH | CAU | 120.2° | 120.1° |
| CAH | CAF | H7 | 120.4° | 120.0° |
| CAF | CAH | H9 | 119.9° | 120.0° |
| CAV | CAL | CAU | 120.2° | 119.9° |
| CAV | CAL | H13 | 119.9° | 120.0° |
| CAH | CAU | CAL | 120.3° | 120.1° |
| CAH | CAU | CAB | 120.5° | 120.0° |
| CAU | CAH | H9 | 119.9° | 119.9° |
| CAL | CAU | CAB | 119.2° | 120.0° |
| CAU | CAL | H13 | 119.9° | 120.0° |
| CAU | CAB | H4 | 109.5° | 109.5° |
| CAU | CAB | H5 | 109.5° | 109.5° |
| CAU | CAB | H6 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAG | CAK | H8 | 180.0° | 179.7° |
| CAG | CAJ | CAW | H11 | 180.0° | 179.9° |
| CAJ | CAG | CAK | CAX | 0.0° | 0.0° |
| CAG | CAJ | CAW | OAR | 179.8° | 180.0° |
| CAG | CAJ | CAW | CAM | 0.3° | 0.0° |
| CAJ | CAG | CAK | H12 | 180.0° | 179.9° |
| CAK | CAG | CAJ | CAW | 0.5° | 0.0° |
| CAG | CAK | CAX | H12 | 180.0° | 179.9° |
| CAG | CAK | CAX | CAM | 0.6° | 0.0° |
| CAG | CAK | CAX | CAT | 179.0° | 180.0° |
| CAK | CAG | CAJ | H11 | 179.5° | 180.0° |
| CAJ | CAW | OAR | CAM | 179.9° | 180.0° |
| CAJ | CAW | OAR | CAA | 50.3° | 0.0° |
| CAJ | CAW | CAM | CAX | 0.3° | 0.0° |
| CAW | CAJ | CAG | H8 | 179.5° | 179.7° |
| CAJ | CAW | CAM | H14 | 179.7° | 180.0° |
| CAK | CAX | CAM | CAW | 0.8° | 0.0° |
| CAK | CAX | CAM | CAT | 178.4° | 180.0° |
| CAK | CAX | CAT | NAP | 35.5° | 0.1° |
| CAK | CAX | CAT | OAC | 144.2° | 180.0° |
| CAX | CAK | CAG | H8 | 179.9° | 179.7° |
| CAK | CAX | CAM | H14 | 179.2° | 180.0° |
| OAR | CAW | CAM | CAX | 179.6° | 180.0° |
| CAW | OAR | CAA | H1 | 180.0° | 180.0° |
| CAW | OAR | CAA | H2 | 60.0° | 60.1° |
| CAW | OAR | CAA | H3 | 60.0° | 59.9° |
| OAR | CAW | CAJ | H11 | 0.2° | 0.0° |
| OAR | CAW | CAM | H14 | 0.4° | 0.0° |
| CAM | CAW | OAR | CAA | 129.8° | 180.0° |
| CAW | CAM | CAX | H14 | 180.0° | 179.9° |
| CAW | CAM | CAX | CAT | 179.2° | 180.0° |
| CAM | CAW | CAJ | H11 | 179.7° | 180.0° |
| OAR | CAA | H1 | H2 | 120.0° | 119.9° |
| OAR | CAA | H1 | H3 | 120.0° | 120.1° |
| OAR | CAA | H2 | H3 | 120.0° | 120.0° |
| CAM | CAX | CAT | NAP | 146.1° | 179.9° |
| CAM | CAX | CAT | OAC | 34.2° | 0.0° |
| CAM | CAX | CAK | H12 | 179.4° | 179.9° |
| CAX | CAT | NAP | OAC | 179.6° | 179.9° |
| CAX | CAT | NAP | CAY | 177.5° | 180.0° |
| CAT | CAX | CAK | H12 | 1.0° | 0.1° |
| CAT | CAX | CAM | H14 | 0.8° | 0.0° |
| CAX | CAT | NAP | H15 | 2.5° | 0.0° |
| CAT | NAP | CAY | H15 | 180.0° | 180.0° |
| CAT | NAP | CAY | NAN | 175.6° | 0.2° |
| CAT | NAP | CAY | SAS | 1.8° | 180.0° |
| CAY | NAP | CAT | OAC | 2.1° | 0.1° |
| NAP | CAY | NAN | SAS | 177.8° | 179.8° |
| NAP | CAY | NAN | NAO | 178.4° | 179.8° |
| NAP | CAY | SAS | CAZ | 178.4° | 179.8° |
| OAC | CAT | NAP | H15 | 177.9° | 180.0° |
| CAY | NAN | NAO | CAZ | 0.4° | 0.0° |
| NAN | CAY | SAS | CAZ | 0.5° | 0.0° |
| NAN | CAY | NAP | H15 | 4.4° | 179.7° |
| NAO | NAN | CAY | SAS | 0.6° | 0.0° |
| NAN | NAO | CAZ | SAS | 0.1° | 0.0° |
| NAN | NAO | CAZ | SBA | 178.9° | 180.0° |
| CAY | SAS | CAZ | NAO | 0.4° | 0.0° |
| CAY | SAS | CAZ | SBA | 179.3° | 180.0° |
| SAS | CAY | NAP | H15 | 178.1° | 0.0° |
| NAO | CAZ | SAS | SBA | 178.9° | 180.0° |
| NAO | CAZ | SBA | OAE | 64.2° | 83.5° |
| NAO | CAZ | SBA | NAQ | 61.8° | 30.0° |
| NAO | CAZ | SBA | OAD | 179.8° | 143.6° |
| SAS | CAZ | SBA | OAE | 114.5° | 96.5° |
| SAS | CAZ | SBA | NAQ | 119.5° | 150.0° |
| SAS | CAZ | SBA | OAD | 1.1° | 36.5° |
| CAZ | SBA | OAE | NAQ | 125.0° | 114.1° |
| CAZ | SBA | OAE | OAD | 113.9° | 123.0° |
| CAZ | SBA | NAQ | OAD | 115.9° | 113.6° |
| CAZ | SBA | NAQ | CAV | 83.6° | 65.0° |
| CAZ | SBA | NAQ | H16 | 154.7° | 115.0° |
| OAE | SBA | NAQ | OAD | 120.3° | 132.9° |
| OAE | SBA | NAQ | CAV | 152.7° | 178.5° |
| OAE | SBA | NAQ | H16 | 30.9° | 1.5° |
| SBA | NAQ | CAV | H16 | 121.8° | 180.0° |
| SBA | NAQ | CAV | CAI | 91.3° | 45.0° |
| SBA | NAQ | CAV | CAL | 88.2° | 134.4° |
| OAD | SBA | NAQ | CAV | 32.4° | 48.5° |
| OAD | SBA | NAQ | H16 | 89.4° | 131.5° |
| NAQ | CAV | CAI | CAF | 179.5° | 180.0° |
| NAQ | CAV | CAI | CAL | 179.5° | 179.4° |
| NAQ | CAV | CAL | CAU | 179.6° | 179.7° |
| NAQ | CAV | CAI | H10 | 0.5° | 0.0° |
| NAQ | CAV | CAL | H13 | 0.4° | 0.3° |
| CAF | CAI | CAV | H10 | 180.0° | 180.0° |
| CAI | CAF | CAH | H7 | 180.0° | 179.7° |
| CAF | CAI | CAV | CAL | 0.0° | 0.6° |
| CAI | CAF | CAH | CAU | 0.2° | 0.3° |
| CAI | CAF | CAH | H9 | 179.8° | 179.8° |
| CAV | CAI | CAF | CAH | 0.2° | 0.0° |
| CAI | CAV | CAL | CAU | 0.1° | 0.9° |
| CAV | CAI | CAF | H7 | 179.8° | 179.7° |
| CAI | CAV | CAL | H13 | 179.9° | 179.7° |
| CAI | CAV | NAQ | H16 | 146.9° | 135.0° |
| CAF | CAH | CAU | H9 | 180.0° | 179.9° |
| CAF | CAH | CAU | CAL | 0.1° | 0.0° |
| CAF | CAH | CAU | CAB | 179.9° | 179.9° |
| CAH | CAF | CAI | H10 | 179.8° | 180.0° |
| CAV | CAL | CAU | CAH | 0.1° | 0.6° |
| CAV | CAL | CAU | H13 | 180.0° | 179.4° |
| CAV | CAL | CAU | CAB | 179.9° | 179.5° |
| CAL | CAV | CAI | H10 | 180.0° | 179.4° |
| CAL | CAV | NAQ | H16 | 33.6° | 45.6° |
| CAH | CAU | CAL | CAB | 180.0° | 179.9° |
| CAH | CAU | CAB | H4 | 90.0° | 90.0° |
| CAH | CAU | CAB | H5 | 150.0° | 150.0° |
| CAH | CAU | CAB | H6 | 30.0° | 30.0° |
| CAU | CAH | CAF | H7 | 179.8° | 180.0° |
| CAH | CAU | CAL | H13 | 180.0° | 180.0° |
| CAL | CAU | CAB | H4 | 90.0° | 90.1° |
| CAL | CAU | CAB | H5 | 30.0° | 30.0° |
| CAL | CAU | CAB | H6 | 150.0° | 150.0° |
| CAL | CAU | CAH | H9 | 179.9° | 179.9° |
| CAU | CAB | H4 | H5 | 120.0° | 120.1° |
| CAU | CAB | H4 | H6 | 120.0° | 120.0° |
| CAU | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAU | CAH | H9 | 0.1° | 0.0° |
| CAB | CAU | CAL | H13 | 0.1° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAF | CAH | H9 | 0.2° | 0.1° |
| H7 | CAF | CAI | H10 | 0.2° | 0.3° |
| H8 | CAG | CAJ | H11 | 0.5° | 0.3° |
| H8 | CAG | CAK | H12 | 0.0° | 0.2° |
