A1ELF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAE | doub | 1.36Å | 1.40Å | Aromatic |
| CAK | CBA | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| CAM | CBA | doub | 1.41Å | 1.41Å | Aromatic |
| CAM | CAJ | sing | 1.36Å | 1.40Å | Aromatic |
| CBA | CBB | sing | 1.42Å | 1.43Å | Aromatic |
| CAJ | CAX | doub | 1.41Å | 1.41Å | Aromatic |
| CAF | CAL | doub | 1.36Å | 1.40Å | Aromatic |
| CBB | CAL | sing | 1.41Å | 1.40Å | Aromatic |
| CBB | CAO | doub | 1.40Å | 1.40Å | Aromatic |
| CAX | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAX | CAU | sing | 1.48Å | 1.38Å | |
| NAR | CAU | sing | 1.35Å | 1.36Å | |
| NAR | CAY | sing | 1.39Å | 1.33Å | |
| CAU | OAB | doub | 1.22Å | 1.23Å | |
| NAP | CAY | doub | 1.30Å | 1.33Å | Aromatic |
| NAP | NAQ | sing | 1.26Å | 1.18Å | Aromatic |
| CAY | SAT | sing | 1.77Å | 1.70Å | Aromatic |
| NAQ | CAZ | doub | 1.29Å | 1.34Å | Aromatic |
| SAT | CAZ | sing | 1.77Å | 1.66Å | Aromatic |
| CAZ | SBC | sing | 1.76Å | 1.74Å | |
| OAD | SBC | doub | 1.42Å | 1.52Å | |
| SBC | NAS | sing | 1.66Å | 1.64Å | |
| SBC | OAC | doub | 1.42Å | 1.54Å | |
| NAS | CAW | sing | 1.40Å | 1.34Å | |
| CAI | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CAW | sing | 1.39Å | 1.42Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAW | CAN | doub | 1.39Å | 1.41Å | Aromatic |
| CAH | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAN | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAA | 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 | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| CAO | H14 | sing | 1.08Å | 1.08Å | |
| NAR | H15 | sing | 0.97Å | 1.00Å | |
| NAS | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAK | CBA | 120.3° | 119.7° |
| CAK | CAE | CAF | 119.9° | 121.0° |
| CAK | CAE | H4 | 120.0° | 119.5° |
| CAE | CAK | H10 | 119.9° | 120.1° |
| CAK | CBA | CAM | 119.8° | 121.1° |
| CAK | CBA | CBB | 119.3° | 119.3° |
| CBA | CAK | H10 | 119.9° | 120.1° |
| CAE | CAF | CAL | 121.2° | 120.9° |
| CAF | CAE | H4 | 120.0° | 119.5° |
| CAE | CAF | H5 | 119.4° | 119.5° |
| CBA | CAM | CAJ | 118.8° | 120.1° |
| CAM | CBA | CBB | 120.9° | 119.7° |
| CBA | CAM | H12 | 120.6° | 120.0° |
| CAM | CAJ | CAX | 119.9° | 120.8° |
| CAM | CAJ | H9 | 120.0° | 119.6° |
| CAJ | CAM | H12 | 120.6° | 119.9° |
| CBA | CBB | CAL | 120.3° | 119.3° |
| CBA | CBB | CAO | 120.3° | 119.5° |
| CAJ | CAX | CAO | 121.9° | 120.5° |
| CAJ | CAX | CAU | 120.9° | 119.8° |
| CAX | CAJ | H9 | 120.1° | 119.6° |
| CAF | CAL | CBB | 119.0° | 119.7° |
| CAL | CAF | H5 | 119.4° | 119.5° |
| CAF | CAL | H11 | 120.5° | 120.1° |
| CAL | CBB | CAO | 119.4° | 121.2° |
| CBB | CAL | H11 | 120.5° | 120.2° |
| CBB | CAO | CAX | 118.1° | 119.5° |
| CBB | CAO | H14 | 120.9° | 120.2° |
| CAO | CAX | CAU | 117.0° | 119.7° |
| CAX | CAO | H14 | 121.0° | 120.3° |
| CAX | CAU | NAR | 117.7° | 120.0° |
| CAX | CAU | OAB | 114.7° | 120.0° |
| CAU | NAR | CAY | 118.5° | 120.0° |
| NAR | CAU | OAB | 127.5° | 120.0° |
| CAU | NAR | H15 | 120.8° | 120.0° |
| NAR | CAY | NAP | 121.5° | 126.2° |
| NAR | CAY | SAT | 129.7° | 126.1° |
| CAY | NAR | H15 | 120.7° | 120.0° |
| CAY | NAP | NAQ | 116.8° | 117.7° |
| NAP | CAY | SAT | 108.7° | 107.7° |
| NAP | NAQ | CAZ | 115.5° | 118.0° |
| CAY | SAT | CAZ | 88.5° | 88.9° |
| NAQ | CAZ | SAT | 110.5° | 107.8° |
| NAQ | CAZ | SBC | 129.5° | 126.1° |
| SAT | CAZ | SBC | 119.9° | 126.1° |
| CAZ | SBC | OAD | 107.4° | 106.4° |
| CAZ | SBC | NAS | 110.8° | 107.2° |
| CAZ | SBC | OAC | 107.5° | 106.4° |
| OAD | SBC | NAS | 111.3° | 106.4° |
| OAD | SBC | OAC | 109.0° | 123.1° |
| NAS | SBC | OAC | 110.8° | 106.4° |
| SBC | NAS | CAW | 121.6° | 120.0° |
| SBC | NAS | H16 | 106.4° | 119.9° |
| NAS | CAW | CAI | 116.3° | 120.0° |
| NAS | CAW | CAN | 124.8° | 120.1° |
| CAW | NAS | H16 | 106.4° | 120.1° |
| CAG | CAI | CAW | 121.6° | 119.9° |
| CAI | CAG | CAH | 118.6° | 120.0° |
| CAI | CAG | H6 | 120.7° | 120.0° |
| CAG | CAI | H8 | 119.2° | 120.0° |
| CAI | CAW | CAN | 118.8° | 119.9° |
| CAW | CAI | H8 | 119.2° | 120.1° |
| CAG | CAH | CAV | 120.3° | 120.2° |
| CAH | CAG | H6 | 120.7° | 120.0° |
| CAG | CAH | H7 | 119.8° | 119.9° |
| CAW | CAN | CAV | 120.1° | 119.9° |
| CAW | CAN | H13 | 120.0° | 120.0° |
| CAH | CAV | CAN | 120.5° | 120.1° |
| CAH | CAV | CAA | 120.3° | 120.0° |
| CAV | CAH | H7 | 119.8° | 119.9° |
| CAN | CAV | CAA | 119.1° | 120.0° |
| CAV | CAN | H13 | 119.9° | 120.0° |
| CAV | CAA | H1 | 109.5° | 109.5° |
| CAV | CAA | H2 | 109.4° | 109.5° |
| CAV | CAA | H3 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAK | CBA | H10 | 180.0° | 180.0° |
| CAK | CAE | CAF | H4 | 180.0° | 179.7° |
| CAE | CAK | CBA | CAM | 179.8° | 180.0° |
| CAE | CAK | CBA | CBB | 0.0° | 0.5° |
| CAK | CAE | CAF | CAL | 0.3° | 0.3° |
| CAK | CAE | CAF | H5 | 179.7° | 179.7° |
| CBA | CAK | CAE | CAF | 0.1° | 0.1° |
| CAK | CBA | CAM | CBB | 179.8° | 179.5° |
| CAK | CBA | CAM | CAJ | 180.0° | 180.0° |
| CAK | CBA | CBB | CAL | 0.2° | 0.7° |
| CAK | CBA | CBB | CAO | 179.9° | 180.0° |
| CBA | CAK | CAE | H4 | 179.9° | 179.7° |
| CAK | CBA | CAM | H12 | 0.0° | 0.0° |
| CAE | CAF | CAL | H5 | 180.0° | 180.0° |
| CAE | CAF | CAL | CBB | 0.5° | 0.0° |
| CAF | CAE | CAK | H10 | 179.9° | 180.0° |
| CAE | CAF | CAL | H11 | 179.5° | 180.0° |
| CBA | CAM | CAJ | H12 | 180.0° | 180.0° |
| CBA | CAM | CAJ | CAX | 0.9° | 0.0° |
| CAM | CBA | CBB | CAL | 180.0° | 179.8° |
| CAM | CBA | CBB | CAO | 0.3° | 0.4° |
| CBA | CAM | CAJ | H9 | 179.1° | 179.5° |
| CAM | CBA | CAK | H10 | 0.2° | 0.0° |
| CAJ | CAM | CBA | CBB | 0.2° | 0.5° |
| CAM | CAJ | CAX | H9 | 180.0° | 179.5° |
| CAM | CAJ | CAX | CAO | 2.1° | 0.5° |
| CAM | CAJ | CAX | CAU | 177.7° | 180.0° |
| CBA | CBB | CAL | CAF | 0.4° | 0.5° |
| CBA | CBB | CAL | CAO | 179.8° | 179.3° |
| CBA | CBB | CAO | CAX | 0.8° | 0.0° |
| CBB | CBA | CAK | H10 | 180.0° | 179.5° |
| CBA | CBB | CAL | H11 | 179.6° | 179.5° |
| CBB | CBA | CAM | H12 | 179.8° | 179.5° |
| CBA | CBB | CAO | H14 | 179.2° | 180.0° |
| CAJ | CAX | CAO | CBB | 2.0° | 0.5° |
| CAJ | CAX | CAO | CAU | 175.8° | 179.6° |
| CAJ | CAX | CAU | NAR | 30.6° | 0.1° |
| CAJ | CAX | CAU | OAB | 147.5° | 180.0° |
| CAX | CAJ | CAM | H12 | 179.0° | 179.9° |
| CAJ | CAX | CAO | H14 | 178.0° | 179.5° |
| CAF | CAL | CBB | H11 | 180.0° | 180.0° |
| CAF | CAL | CBB | CAO | 179.8° | 179.8° |
| CAL | CAF | CAE | H4 | 179.6° | 180.0° |
| CAL | CBB | CAO | CAX | 178.9° | 179.3° |
| CBB | CAL | CAF | H5 | 179.5° | 179.9° |
| CAL | CBB | CAO | H14 | 1.0° | 0.7° |
| CBB | CAO | CAX | H14 | 180.0° | 180.0° |
| CBB | CAO | CAX | CAU | 177.8° | 179.9° |
| CAO | CBB | CAL | H11 | 0.1° | 0.2° |
| CAO | CAX | CAU | NAR | 153.5° | 179.5° |
| CAO | CAX | CAU | OAB | 28.4° | 0.4° |
| CAO | CAX | CAJ | H9 | 177.9° | 179.9° |
| CAX | CAU | NAR | OAB | 177.8° | 179.9° |
| CAX | CAU | NAR | CAY | 176.9° | 180.0° |
| CAU | CAX | CAJ | H9 | 2.3° | 0.5° |
| CAU | CAX | CAO | H14 | 2.2° | 0.1° |
| CAX | CAU | NAR | H15 | 3.1° | 0.1° |
| CAU | NAR | CAY | H15 | 180.0° | 180.0° |
| CAU | NAR | CAY | NAP | 177.1° | 0.3° |
| CAU | NAR | CAY | SAT | 6.1° | 180.0° |
| CAY | NAR | CAU | OAB | 1.0° | 0.1° |
| NAR | CAY | NAP | SAT | 177.4° | 179.7° |
| NAR | CAY | NAP | NAQ | 178.2° | 179.7° |
| NAR | CAY | SAT | CAZ | 177.7° | 179.7° |
| OAB | CAU | NAR | H15 | 179.1° | 180.0° |
| CAY | NAP | NAQ | CAZ | 0.6° | 0.0° |
| NAP | CAY | SAT | CAZ | 0.6° | 0.0° |
| NAP | CAY | NAR | H15 | 2.9° | 179.7° |
| NAQ | NAP | CAY | SAT | 0.8° | 0.1° |
| NAP | NAQ | CAZ | SAT | 0.1° | 0.0° |
| NAP | NAQ | CAZ | SBC | 179.1° | 180.0° |
| CAY | SAT | CAZ | NAQ | 0.3° | 0.0° |
| CAY | SAT | CAZ | SBC | 179.6° | 180.0° |
| SAT | CAY | NAR | H15 | 173.8° | 0.1° |
| NAQ | CAZ | SAT | SBC | 179.3° | 180.0° |
| NAQ | CAZ | SBC | OAD | 57.3° | 83.6° |
| NAQ | CAZ | SBC | NAS | 64.4° | 30.0° |
| NAQ | CAZ | SBC | OAC | 174.4° | 143.5° |
| SAT | CAZ | SBC | OAD | 121.7° | 96.4° |
| SAT | CAZ | SBC | NAS | 116.6° | 150.0° |
| SAT | CAZ | SBC | OAC | 4.6° | 36.5° |
| CAZ | SBC | OAD | NAS | 121.4° | 114.1° |
| CAZ | SBC | OAD | OAC | 116.1° | 122.9° |
| CAZ | SBC | NAS | OAC | 119.2° | 113.5° |
| CAZ | SBC | NAS | CAW | 85.1° | 65.0° |
| CAZ | SBC | NAS | H16 | 153.2° | 115.0° |
| OAD | SBC | NAS | OAC | 121.4° | 132.9° |
| OAD | SBC | NAS | CAW | 155.5° | 178.5° |
| OAD | SBC | NAS | H16 | 33.8° | 1.4° |
| SBC | NAS | CAW | H16 | 121.7° | 179.9° |
| SBC | NAS | CAW | CAI | 90.2° | 45.0° |
| SBC | NAS | CAW | CAN | 89.1° | 134.5° |
| OAC | SBC | NAS | CAW | 34.1° | 48.6° |
| OAC | SBC | NAS | H16 | 87.6° | 131.5° |
| NAS | CAW | CAI | CAG | 179.9° | 179.9° |
| NAS | CAW | CAI | CAN | 179.3° | 179.5° |
| NAS | CAW | CAN | CAV | 180.0° | 179.7° |
| NAS | CAW | CAI | H8 | 0.1° | 0.0° |
| NAS | CAW | CAN | H13 | 0.0° | 0.2° |
| CAG | CAI | CAW | H8 | 180.0° | 179.9° |
| CAI | CAG | CAH | H6 | 180.0° | 179.7° |
| CAG | CAI | CAW | CAN | 0.6° | 0.6° |
| CAI | CAG | CAH | CAV | 0.3° | 0.3° |
| CAI | CAG | CAH | H7 | 179.6° | 179.8° |
| CAW | CAI | CAG | CAH | 0.4° | 0.0° |
| CAI | CAW | CAN | CAV | 0.7° | 0.8° |
| CAW | CAI | CAG | H6 | 179.6° | 179.7° |
| CAI | CAW | CAN | H13 | 179.3° | 179.7° |
| CAI | CAW | NAS | H16 | 148.1° | 135.0° |
| CAG | CAH | CAV | H7 | 180.0° | 179.9° |
| CAG | CAH | CAV | CAN | 0.4° | 0.0° |
| CAG | CAH | CAV | CAA | 179.8° | 179.9° |
| CAH | CAG | CAI | H8 | 179.6° | 179.9° |
| CAW | CAN | CAV | CAH | 0.6° | 0.6° |
| CAW | CAN | CAV | H13 | 180.0° | 179.4° |
| CAW | CAN | CAV | CAA | 179.6° | 179.5° |
| CAN | CAW | CAI | H8 | 179.4° | 179.5° |
| CAN | CAW | NAS | H16 | 32.6° | 45.5° |
| CAH | CAV | CAN | CAA | 179.7° | 179.9° |
| CAH | CAV | CAA | H1 | 89.9° | 90.0° |
| CAH | CAV | CAA | H2 | 150.1° | 150.0° |
| CAH | CAV | CAA | H3 | 30.1° | 30.0° |
| CAV | CAH | CAG | H6 | 179.7° | 180.0° |
| CAH | CAV | CAN | H13 | 179.3° | 180.0° |
| CAN | CAV | CAA | H1 | 89.9° | 90.1° |
| CAN | CAV | CAA | H2 | 30.1° | 29.9° |
| CAN | CAV | CAA | H3 | 150.2° | 150.0° |
| CAN | CAV | CAH | H7 | 179.5° | 179.9° |
| CAV | CAA | H1 | H2 | 120.0° | 120.0° |
| CAV | CAA | H1 | H3 | 120.0° | 120.0° |
| CAV | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAV | CAH | H7 | 0.2° | 0.0° |
| CAA | CAV | CAN | H13 | 0.4° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAE | CAF | H5 | 0.4° | 0.0° |
| H4 | CAE | CAK | H10 | 0.1° | 0.3° |
| H5 | CAF | CAL | H11 | 0.5° | 0.1° |
| H6 | CAG | CAH | H7 | 0.3° | 0.1° |
| H6 | CAG | CAI | H8 | 0.4° | 0.2° |
| H9 | CAJ | CAM | H12 | 0.9° | 0.6° |
