A1EMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAF | doub | 1.36Å | 1.41Å | Aromatic |
| CAL | CBB | sing | 1.40Å | 1.41Å | Aromatic |
| CAF | CAG | sing | 1.39Å | 1.41Å | Aromatic |
| CAN | CBB | doub | 1.41Å | 1.40Å | Aromatic |
| CAN | CAK | sing | 1.36Å | 1.41Å | Aromatic |
| CBB | CBC | sing | 1.42Å | 1.43Å | Aromatic |
| CAK | CAX | doub | 1.41Å | 1.41Å | Aromatic |
| CAG | CAM | doub | 1.36Å | 1.41Å | Aromatic |
| CBC | CAM | sing | 1.41Å | 1.41Å | Aromatic |
| CBC | CAP | doub | 1.40Å | 1.41Å | Aromatic |
| CAX | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CAX | CAV | sing | 1.48Å | 1.41Å | |
| NAS | CAV | sing | 1.35Å | 1.35Å | |
| NAS | CAZ | sing | 1.39Å | 1.34Å | |
| CAV | OAC | doub | 1.22Å | 1.24Å | |
| NAQ | CAZ | doub | 1.30Å | 1.34Å | Aromatic |
| NAQ | NAR | sing | 1.26Å | 1.19Å | Aromatic |
| CAZ | SAU | sing | 1.76Å | 1.71Å | Aromatic |
| NAR | CBA | doub | 1.29Å | 1.34Å | Aromatic |
| SAU | CBA | sing | 1.76Å | 1.67Å | Aromatic |
| CBA | SBE | sing | 1.76Å | 1.75Å | |
| OAE | SBE | doub | 1.42Å | 1.51Å | |
| CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAW | sing | 1.39Å | 1.41Å | Aromatic |
| SBE | NAT | sing | 1.66Å | 1.64Å | |
| SBE | OAD | doub | 1.42Å | 1.53Å | |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| NAT | CAW | sing | 1.40Å | 1.34Å | |
| CAW | CAO | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAY | doub | 1.39Å | 1.42Å | Aromatic |
| CAO | CAY | sing | 1.39Å | 1.43Å | Aromatic |
| CAY | NBD | sing | 1.40Å | 1.36Å | |
| NBD | CAB | sing | 1.47Å | 1.48Å | |
| NBD | CAA | sing | 1.47Å | 1.48Å | |
| 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 | |
| CAN | H15 | sing | 1.08Å | 1.08Å | |
| CAO | H16 | sing | 1.08Å | 1.08Å | |
| CAP | H17 | sing | 1.08Å | 1.08Å | |
| NAS | H18 | sing | 0.97Å | 1.00Å | |
| NAT | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAL | CBB | 119.8° | 119.8° |
| CAL | CAF | CAG | 120.5° | 121.0° |
| CAL | CAF | H7 | 119.8° | 119.5° |
| CAF | CAL | H13 | 120.1° | 120.1° |
| CAL | CBB | CAN | 119.7° | 121.1° |
| CAL | CBB | CBC | 119.9° | 119.3° |
| CBB | CAL | H13 | 120.1° | 120.1° |
| CAF | CAG | CAM | 120.0° | 120.9° |
| CAG | CAF | H7 | 119.8° | 119.5° |
| CAF | CAG | H8 | 120.0° | 119.5° |
| CBB | CAN | CAK | 119.6° | 120.1° |
| CAN | CBB | CBC | 120.4° | 119.7° |
| CBB | CAN | H15 | 120.2° | 120.0° |
| CAN | CAK | CAX | 120.1° | 120.8° |
| CAN | CAK | H12 | 119.9° | 119.6° |
| CAK | CAN | H15 | 120.2° | 120.0° |
| CBB | CBC | CAM | 119.8° | 119.3° |
| CBB | CBC | CAP | 120.1° | 119.5° |
| CAK | CAX | CAP | 120.8° | 120.5° |
| CAK | CAX | CAV | 120.1° | 119.7° |
| CAX | CAK | H12 | 119.9° | 119.6° |
| CAG | CAM | CBC | 120.1° | 119.7° |
| CAM | CAG | H8 | 120.0° | 119.5° |
| CAG | CAM | H14 | 120.0° | 120.2° |
| CAM | CBC | CAP | 120.2° | 121.2° |
| CBC | CAM | H14 | 120.0° | 120.2° |
| CBC | CAP | CAX | 118.9° | 119.5° |
| CBC | CAP | H17 | 120.5° | 120.3° |
| CAP | CAX | CAV | 118.9° | 119.8° |
| CAX | CAP | H17 | 120.6° | 120.3° |
| CAX | CAV | NAS | 119.1° | 120.0° |
| CAX | CAV | OAC | 115.5° | 120.0° |
| CAV | NAS | CAZ | 119.2° | 120.0° |
| NAS | CAV | OAC | 125.4° | 120.0° |
| CAV | NAS | H18 | 120.4° | 120.0° |
| NAS | CAZ | NAQ | 122.5° | 126.1° |
| NAS | CAZ | SAU | 130.2° | 126.2° |
| CAZ | NAS | H18 | 120.4° | 120.0° |
| CAZ | NAQ | NAR | 117.5° | 117.6° |
| NAQ | CAZ | SAU | 107.2° | 107.7° |
| NAQ | NAR | CBA | 116.1° | 117.9° |
| CAZ | SAU | CBA | 90.0° | 88.9° |
| NAR | CBA | SAU | 109.2° | 107.9° |
| NAR | CBA | SBE | 130.8° | 126.1° |
| SAU | CBA | SBE | 120.0° | 126.1° |
| CBA | SBE | OAE | 108.1° | 106.4° |
| CBA | SBE | NAT | 110.7° | 107.3° |
| CBA | SBE | OAD | 104.2° | 106.4° |
| OAE | SBE | NAT | 113.1° | 106.4° |
| OAE | SBE | OAD | 110.0° | 123.1° |
| CAH | CAI | CAW | 121.5° | 120.1° |
| CAI | CAH | CAJ | 119.0° | 120.1° |
| CAI | CAH | H9 | 120.5° | 119.9° |
| CAH | CAI | H10 | 119.3° | 119.9° |
| CAI | CAW | NAT | 124.9° | 120.0° |
| CAI | CAW | CAO | 119.0° | 119.9° |
| CAW | CAI | H10 | 119.3° | 120.0° |
| NAT | SBE | OAD | 110.4° | 106.4° |
| SBE | NAT | CAW | 119.1° | 120.0° |
| SBE | NAT | H19 | 107.0° | 120.0° |
| CAH | CAJ | CAY | 121.9° | 120.1° |
| CAJ | CAH | H9 | 120.5° | 120.0° |
| CAH | CAJ | H11 | 119.1° | 119.9° |
| NAT | CAW | CAO | 116.1° | 120.1° |
| CAW | NAT | H19 | 107.0° | 120.0° |
| CAW | CAO | CAY | 120.5° | 119.9° |
| CAW | CAO | H16 | 119.7° | 120.0° |
| CAJ | CAY | CAO | 118.2° | 119.9° |
| CAJ | CAY | NBD | 122.4° | 120.1° |
| CAY | CAJ | H11 | 119.1° | 119.9° |
| CAO | CAY | NBD | 119.5° | 120.0° |
| CAY | CAO | H16 | 119.8° | 120.1° |
| CAY | NBD | CAB | 120.7° | 120.0° |
| CAY | NBD | CAA | 121.6° | 120.0° |
| CAB | NBD | CAA | 117.6° | 120.0° |
| NBD | CAB | H4 | 109.5° | 109.4° |
| NBD | CAB | H5 | 109.4° | 109.5° |
| NBD | CAB | H6 | 109.5° | 109.4° |
| NBD | CAA | H1 | 109.5° | 109.5° |
| NBD | CAA | H2 | 109.5° | 109.4° |
| NBD | CAA | H3 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAL | CBB | H13 | 180.0° | 180.0° |
| CAL | CAF | CAG | H7 | 180.0° | 179.7° |
| CAF | CAL | CBB | CAN | 179.4° | 180.0° |
| CAF | CAL | CBB | CBC | 0.0° | 0.5° |
| CAL | CAF | CAG | CAM | 0.3° | 0.4° |
| CAL | CAF | CAG | H8 | 179.8° | 179.7° |
| CBB | CAL | CAF | CAG | 0.4° | 0.1° |
| CAL | CBB | CAN | CBC | 179.4° | 179.5° |
| CAL | CBB | CAN | CAK | 180.0° | 180.0° |
| CAL | CBB | CBC | CAM | 0.4° | 0.8° |
| CAL | CBB | CBC | CAP | 179.9° | 180.0° |
| CBB | CAL | CAF | H7 | 179.6° | 179.7° |
| CAL | CBB | CAN | H15 | 0.0° | 0.0° |
| CAF | CAG | CAM | H8 | 180.0° | 179.9° |
| CAF | CAG | CAM | CBC | 0.2° | 0.1° |
| CAG | CAF | CAL | H13 | 179.6° | 179.9° |
| CAF | CAG | CAM | H14 | 179.8° | 179.9° |
| CBB | CAN | CAK | H15 | 180.0° | 180.0° |
| CBB | CAN | CAK | CAX | 0.5° | 0.0° |
| CAN | CBB | CBC | CAM | 179.8° | 179.7° |
| CAN | CBB | CBC | CAP | 0.7° | 0.5° |
| CBB | CAN | CAK | H12 | 179.4° | 179.5° |
| CAN | CBB | CAL | H13 | 0.6° | 0.0° |
| CAK | CAN | CBB | CBC | 0.6° | 0.5° |
| CAN | CAK | CAX | H12 | 180.0° | 179.4° |
| CAN | CAK | CAX | CAP | 1.7° | 0.6° |
| CAN | CAK | CAX | CAV | 177.4° | 180.0° |
| CBB | CBC | CAM | CAG | 0.5° | 0.5° |
| CBB | CBC | CAM | CAP | 179.4° | 179.3° |
| CBB | CBC | CAP | CAX | 0.4° | 0.0° |
| CBC | CBB | CAL | H13 | 180.0° | 179.5° |
| CBB | CBC | CAM | H14 | 179.4° | 179.5° |
| CBC | CBB | CAN | H15 | 179.4° | 179.5° |
| CBB | CBC | CAP | H17 | 179.6° | 180.0° |
| CAK | CAX | CAP | CBC | 1.6° | 0.5° |
| CAK | CAX | CAP | CAV | 175.8° | 179.5° |
| CAK | CAX | CAV | NAS | 38.3° | 0.0° |
| CAK | CAX | CAV | OAC | 139.5° | 180.0° |
| CAX | CAK | CAN | H15 | 179.4° | 180.0° |
| CAK | CAX | CAP | H17 | 178.4° | 179.5° |
| CAG | CAM | CBC | H14 | 180.0° | 180.0° |
| CAG | CAM | CBC | CAP | 180.0° | 179.8° |
| CAM | CAG | CAF | H7 | 179.8° | 180.0° |
| CAM | CBC | CAP | CAX | 179.0° | 179.2° |
| CBC | CAM | CAG | H8 | 179.8° | 180.0° |
| CAM | CBC | CAP | H17 | 1.0° | 0.8° |
| CBC | CAP | CAX | H17 | 180.0° | 180.0° |
| CBC | CAP | CAX | CAV | 177.4° | 180.0° |
| CAP | CBC | CAM | H14 | 0.0° | 0.2° |
| CAP | CAX | CAV | NAS | 145.8° | 179.5° |
| CAP | CAX | CAV | OAC | 36.4° | 0.5° |
| CAP | CAX | CAK | H12 | 178.3° | 180.0° |
| CAX | CAV | NAS | OAC | 177.6° | 180.0° |
| CAX | CAV | NAS | CAZ | 176.4° | 180.0° |
| CAV | CAX | CAK | H12 | 2.5° | 0.6° |
| CAV | CAX | CAP | H17 | 2.6° | 0.0° |
| CAX | CAV | NAS | H18 | 3.6° | 0.1° |
| CAV | NAS | CAZ | H18 | 180.0° | 179.9° |
| CAV | NAS | CAZ | NAQ | 177.4° | 0.3° |
| CAV | NAS | CAZ | SAU | 0.2° | 180.0° |
| CAZ | NAS | CAV | OAC | 1.2° | 0.0° |
| NAS | CAZ | NAQ | SAU | 177.8° | 179.7° |
| NAS | CAZ | NAQ | NAR | 178.9° | 179.7° |
| NAS | CAZ | SAU | CBA | 178.7° | 179.7° |
| OAC | CAV | NAS | H18 | 178.8° | 180.0° |
| CAZ | NAQ | NAR | CBA | 0.4° | 0.0° |
| NAQ | CAZ | SAU | CBA | 1.1° | 0.0° |
| NAQ | CAZ | NAS | H18 | 2.5° | 179.7° |
| NAR | NAQ | CAZ | SAU | 1.1° | 0.0° |
| NAQ | NAR | CBA | SAU | 0.5° | 0.0° |
| NAQ | NAR | CBA | SBE | 178.2° | 180.0° |
| CAZ | SAU | CBA | NAR | 0.9° | 0.0° |
| CAZ | SAU | CBA | SBE | 178.9° | 180.0° |
| SAU | CAZ | NAS | H18 | 179.8° | 0.1° |
| NAR | CBA | SAU | SBE | 177.9° | 179.9° |
| NAR | CBA | SBE | OAE | 61.3° | 83.6° |
| NAR | CBA | SBE | NAT | 63.1° | 30.0° |
| NAR | CBA | SBE | OAD | 178.3° | 143.5° |
| SAU | CBA | SBE | OAE | 116.1° | 96.5° |
| SAU | CBA | SBE | NAT | 119.5° | 150.0° |
| SAU | CBA | SBE | OAD | 0.9° | 36.4° |
| CBA | SBE | OAE | NAT | 122.9° | 114.1° |
| CBA | SBE | OAE | OAD | 113.2° | 122.9° |
| CBA | SBE | NAT | OAD | 114.9° | 113.6° |
| CBA | SBE | NAT | CAW | 63.3° | 65.0° |
| CBA | SBE | NAT | H19 | 175.4° | 114.9° |
| OAE | SBE | NAT | OAD | 123.7° | 132.9° |
| OAE | SBE | NAT | CAW | 175.3° | 178.5° |
| OAE | SBE | NAT | H19 | 53.9° | 1.4° |
| CAH | CAI | CAW | H10 | 180.0° | 180.0° |
| CAI | CAH | CAJ | H9 | 180.0° | 179.7° |
| CAH | CAI | CAW | NAT | 179.2° | 179.9° |
| CAH | CAI | CAW | CAO | 0.8° | 0.0° |
| CAI | CAH | CAJ | CAY | 0.6° | 0.3° |
| CAI | CAH | CAJ | H11 | 179.4° | 179.7° |
| CAI | CAW | NAT | SBE | 81.6° | 45.1° |
| CAW | CAI | CAH | CAJ | 0.0° | 0.0° |
| CAI | CAW | NAT | CAO | 178.5° | 180.0° |
| CAI | CAW | CAO | CAY | 0.9° | 0.3° |
| CAW | CAI | CAH | H9 | 179.9° | 179.7° |
| CAI | CAW | CAO | H16 | 179.1° | 179.7° |
| CAI | CAW | NAT | H19 | 157.0° | 135.1° |
| SBE | NAT | CAW | H19 | 121.4° | 179.9° |
| SBE | NAT | CAW | CAO | 96.9° | 135.0° |
| OAD | SBE | NAT | CAW | 51.6° | 48.6° |
| OAD | SBE | NAT | H19 | 69.8° | 131.5° |
| CAH | CAJ | CAY | H11 | 180.0° | 180.0° |
| CAH | CAJ | CAY | CAO | 0.4° | 0.6° |
| CAH | CAJ | CAY | NBD | 179.7° | 180.0° |
| CAJ | CAH | CAI | H10 | 180.0° | 180.0° |
| NAT | CAW | CAO | CAY | 179.5° | 179.6° |
| NAT | CAW | CAI | H10 | 0.8° | 0.1° |
| NAT | CAW | CAO | H16 | 0.5° | 0.3° |
| CAW | CAO | CAY | CAJ | 0.4° | 0.6° |
| CAW | CAO | CAY | H16 | 180.0° | 179.4° |
| CAW | CAO | CAY | NBD | 179.0° | 180.0° |
| CAO | CAW | CAI | H10 | 179.2° | 180.0° |
| CAO | CAW | NAT | H19 | 24.5° | 44.9° |
| CAJ | CAY | CAO | NBD | 179.3° | 179.4° |
| CAJ | CAY | NBD | CAB | 2.9° | 0.0° |
| CAJ | CAY | NBD | CAA | 179.5° | 180.0° |
| CAY | CAJ | CAH | H9 | 179.5° | 180.0° |
| CAJ | CAY | CAO | H16 | 179.6° | 180.0° |
| CAO | CAY | NBD | CAB | 176.4° | 179.4° |
| CAO | CAY | NBD | CAA | 1.2° | 0.6° |
| CAO | CAY | CAJ | H11 | 179.6° | 179.4° |
| CAY | NBD | CAB | CAA | 177.7° | 180.0° |
| CAY | NBD | CAA | H1 | 180.0° | 60.0° |
| CAY | NBD | CAA | H2 | 60.0° | 180.0° |
| CAY | NBD | CAA | H3 | 60.0° | 60.0° |
| CAY | NBD | CAB | H4 | 180.0° | 90.0° |
| CAY | NBD | CAB | H5 | 60.0° | 150.0° |
| CAY | NBD | CAB | H6 | 60.0° | 29.9° |
| NBD | CAY | CAJ | H11 | 0.3° | 0.0° |
| NBD | CAY | CAO | H16 | 1.0° | 0.6° |
| CAB | NBD | CAA | H1 | 2.3° | 120.0° |
| CAB | NBD | CAA | H2 | 122.3° | 0.0° |
| CAB | NBD | CAA | H3 | 117.7° | 120.0° |
| NBD | CAB | H4 | H5 | 120.0° | 120.0° |
| NBD | CAB | H4 | H6 | 120.0° | 119.9° |
| NBD | CAB | H5 | H6 | 120.0° | 120.0° |
| NBD | CAA | H1 | H2 | 120.0° | 119.9° |
| NBD | CAA | H1 | H3 | 120.0° | 120.1° |
| NBD | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | NBD | CAB | H4 | 2.3° | 90.0° |
| CAA | NBD | CAB | H5 | 117.7° | 30.0° |
| CAA | NBD | CAB | H6 | 122.3° | 150.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.1° |
| H7 | CAF | CAG | H8 | 0.2° | 0.0° |
| H7 | CAF | CAL | H13 | 0.4° | 0.3° |
| H8 | CAG | CAM | H14 | 0.3° | 0.0° |
| H9 | CAH | CAI | H10 | 0.1° | 0.3° |
| H9 | CAH | CAJ | H11 | 0.5° | 0.0° |
| H12 | CAK | CAN | H15 | 0.6° | 0.6° |
