A1ETI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.41Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| CAF | OAO | sing | 1.36Å | 1.36Å | |
| CAF | CAE | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.41Å | Aromatic |
| CAC | NAG | sing | 1.40Å | 1.44Å | |
| NAG | CAH | sing | 1.40Å | 1.44Å | |
| NAG | CAP | sing | 1.40Å | 1.44Å | |
| CAH | CAI | doub | 1.39Å | 1.41Å | Aromatic |
| CAH | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | doub | 1.39Å | 1.38Å | Aromatic |
| CAK | OAN | sing | 1.36Å | 1.36Å | |
| CAK | CAL | sing | 1.39Å | 1.38Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAQ | doub | 1.39Å | 1.41Å | Aromatic |
| CAP | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | doub | 1.40Å | 1.38Å | Aromatic |
| CAU | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAS | sing | 1.40Å | 1.38Å | Aromatic |
| CAS | CAV | sing | 1.48Å | 1.40Å | |
| CAV | CAW | doub | 1.38Å | 1.38Å | Aromatic |
| CAV | CBA | sing | 1.47Å | 1.34Å | Aromatic |
| CAW | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.38Å | Aromatic |
| CBA | NBD | doub | 1.32Å | 1.34Å | Aromatic |
| CBA | CAZ | sing | 1.41Å | 1.36Å | Aromatic |
| NBD | SBC | sing | 1.56Å | 1.55Å | Aromatic |
| SBC | NBB | sing | 1.56Å | 1.55Å | Aromatic |
| NBB | CAZ | doub | 1.32Å | 1.34Å | Aromatic |
| CAZ | CAY | sing | 1.47Å | 1.34Å | Aromatic |
| CAY | CBE | sing | 1.47Å | 1.34Å | |
| CBE | SBI | sing | 1.76Å | 1.63Å | Aromatic |
| CBE | CBF | doub | 1.35Å | 1.34Å | Aromatic |
| SBI | CBH | sing | 1.76Å | 1.66Å | Aromatic |
| CBH | CBG | doub | 1.34Å | 1.34Å | Aromatic |
| CBG | CBF | sing | 1.38Å | 1.35Å | Aromatic |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.08Å | 1.08Å | |
| OAO | H3 | sing | 0.97Å | 0.95Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| OAN | H8 | sing | 0.97Å | 0.95Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAU | H13 | sing | 1.08Å | 1.08Å | |
| CAT | H14 | sing | 1.08Å | 1.08Å | |
| CAW | H15 | sing | 1.08Å | 1.08Å | |
| CAX | H16 | sing | 1.08Å | 1.08Å | |
| CBH | H19 | sing | 1.08Å | 1.08Å | |
| CBG | H20 | sing | 1.08Å | 1.08Å | |
| CBF | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 128.0° | 120.0° |
| CAB | CAA | CAF | 119.5° | 120.0° |
| CAA | CAB | H1 | 116.0° | 120.0° |
| CAB | CAA | H2 | 120.2° | 120.0° |
| CAB | CAC | CAD | 107.6° | 120.0° |
| CAB | CAC | NAG | 126.2° | 120.0° |
| CAC | CAB | H1 | 116.0° | 120.0° |
| CAA | CAF | OAO | 121.3° | 119.9° |
| CAA | CAF | CAE | 117.4° | 120.1° |
| CAF | CAA | H2 | 120.3° | 120.0° |
| OAO | CAF | CAE | 121.3° | 120.0° |
| CAF | OAO | H3 | 109.5° | 114.0° |
| CAF | CAE | CAD | 119.5° | 120.0° |
| CAF | CAE | H4 | 120.2° | 120.0° |
| CAE | CAD | CAC | 128.0° | 120.0° |
| CAD | CAE | H4 | 120.2° | 120.0° |
| CAE | CAD | H5 | 116.0° | 120.0° |
| CAD | CAC | NAG | 126.2° | 120.0° |
| CAC | CAD | H5 | 116.0° | 120.0° |
| CAC | NAG | CAH | 120.0° | 120.0° |
| CAC | NAG | CAP | 120.0° | 120.0° |
| CAH | NAG | CAP | 120.0° | 120.0° |
| NAG | CAH | CAI | 126.2° | 120.0° |
| NAG | CAH | CAM | 126.2° | 120.1° |
| NAG | CAP | CAQ | 126.2° | 120.0° |
| NAG | CAP | CAU | 126.3° | 119.9° |
| CAI | CAH | CAM | 107.6° | 119.9° |
| CAH | CAI | CAJ | 128.0° | 120.0° |
| CAH | CAI | H6 | 116.0° | 120.0° |
| CAH | CAM | CAL | 128.0° | 120.0° |
| CAH | CAM | H10 | 116.0° | 120.0° |
| CAI | CAJ | CAK | 119.5° | 120.0° |
| CAJ | CAI | H6 | 116.0° | 120.0° |
| CAI | CAJ | H7 | 120.2° | 120.0° |
| CAJ | CAK | OAN | 121.3° | 120.0° |
| CAJ | CAK | CAL | 117.4° | 120.0° |
| CAK | CAJ | H7 | 120.2° | 120.0° |
| OAN | CAK | CAL | 121.3° | 120.0° |
| CAK | OAN | H8 | 109.5° | 114.0° |
| CAK | CAL | CAM | 119.5° | 120.1° |
| CAK | CAL | H9 | 120.2° | 120.0° |
| CAM | CAL | H9 | 120.3° | 120.0° |
| CAL | CAM | H10 | 116.0° | 120.0° |
| CAQ | CAP | CAU | 107.5° | 120.1° |
| CAP | CAQ | CAR | 128.0° | 120.1° |
| CAP | CAQ | H11 | 116.0° | 120.0° |
| CAP | CAU | CAT | 127.9° | 120.0° |
| CAP | CAU | H13 | 116.0° | 120.0° |
| CAQ | CAR | CAS | 120.0° | 120.0° |
| CAR | CAQ | H11 | 116.1° | 120.0° |
| CAQ | CAR | H12 | 120.0° | 120.0° |
| CAR | CAS | CAT | 116.6° | 119.9° |
| CAR | CAS | CAV | 119.9° | 120.1° |
| CAS | CAR | H12 | 120.0° | 120.0° |
| CAU | CAT | CAS | 120.0° | 119.9° |
| CAT | CAU | H13 | 116.0° | 120.0° |
| CAU | CAT | H14 | 120.0° | 120.0° |
| CAT | CAS | CAV | 123.5° | 120.1° |
| CAS | CAT | H14 | 120.0° | 120.0° |
| CAS | CAV | CAW | 117.0° | 120.0° |
| CAS | CAV | CBA | 122.3° | 120.0° |
| CAW | CAV | CBA | 120.7° | 120.0° |
| CAV | CAW | CAX | 118.9° | 121.4° |
| CAV | CAW | H15 | 120.5° | 119.3° |
| CAV | CBA | NBD | 128.0° | 130.1° |
| CAV | CBA | CAZ | 120.4° | 118.6° |
| CAW | CAX | CAY | 118.8° | 121.3° |
| CAX | CAW | H15 | 120.5° | 119.2° |
| CAW | CAX | H16 | 120.6° | 119.3° |
| CAX | CAY | CAZ | 120.8° | 120.0° |
| CAX | CAY | CBE | 117.1° | 120.0° |
| CAY | CAX | H16 | 120.6° | 119.4° |
| NBD | CBA | CAZ | 111.7° | 111.2° |
| CBA | NBD | SBC | 109.0° | 109.1° |
| CBA | CAZ | NBB | 111.8° | 111.2° |
| CBA | CAZ | CAY | 120.4° | 118.6° |
| NBD | SBC | NBB | 98.6° | 99.3° |
| SBC | NBB | CAZ | 108.9° | 109.1° |
| NBB | CAZ | CAY | 127.8° | 130.2° |
| CAZ | CAY | CBE | 122.1° | 120.0° |
| CAY | CBE | SBI | 127.6° | 125.3° |
| CAY | CBE | CBF | 123.7° | 125.3° |
| SBI | CBE | CBF | 108.6° | 109.4° |
| CBE | SBI | CBH | 96.0° | 91.0° |
| CBE | CBF | CBG | 113.6° | 114.7° |
| CBE | CBF | H21 | 123.2° | 122.7° |
| SBI | CBH | CBG | 106.9° | 109.8° |
| SBI | CBH | H19 | 126.5° | 125.1° |
| CBH | CBG | CBF | 114.8° | 115.1° |
| CBG | CBH | H19 | 126.6° | 125.1° |
| CBH | CBG | H20 | 122.6° | 122.5° |
| CBF | CBG | H20 | 122.6° | 122.4° |
| CBG | CBF | H21 | 123.2° | 122.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | H1 | 180.0° | 179.7° |
| CAB | CAA | CAF | H2 | 180.0° | 179.9° |
| CAB | CAA | CAF | OAO | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.0° | 0.0° |
| CAA | CAB | CAC | CAD | 0.1° | 0.0° |
| CAA | CAB | CAC | NAG | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 0.0° | 0.0° |
| CAB | CAC | CAD | CAE | 0.1° | 0.1° |
| CAB | CAC | CAD | NAG | 179.9° | 179.9° |
| CAB | CAC | NAG | CAH | 1.4° | 109.3° |
| CAB | CAC | NAG | CAP | 180.0° | 70.7° |
| CAC | CAB | CAA | H2 | 179.9° | 180.0° |
| CAB | CAC | CAD | H5 | 179.9° | 179.9° |
| CAA | CAF | OAO | CAE | 180.0° | 180.0° |
| CAA | CAF | CAE | CAD | 0.0° | 0.0° |
| CAF | CAA | CAB | H1 | 180.0° | 179.8° |
| CAA | CAF | OAO | H3 | 180.0° | 90.0° |
| CAA | CAF | CAE | H4 | 180.0° | 179.9° |
| OAO | CAF | CAE | CAD | 180.0° | 180.0° |
| OAO | CAF | CAA | H2 | 0.0° | 0.1° |
| OAO | CAF | CAE | H4 | 0.0° | 0.0° |
| CAF | CAE | CAD | H4 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 0.1° | 0.1° |
| CAE | CAF | CAA | H2 | 180.0° | 180.0° |
| CAE | CAF | OAO | H3 | 0.0° | 90.0° |
| CAF | CAE | CAD | H5 | 179.9° | 179.9° |
| CAE | CAD | CAC | H5 | 180.0° | 179.9° |
| CAE | CAD | CAC | NAG | 180.0° | 180.0° |
| CAD | CAC | NAG | CAH | 178.7° | 70.8° |
| CAD | CAC | NAG | CAP | 0.1° | 109.3° |
| CAD | CAC | CAB | H1 | 179.9° | 179.7° |
| CAC | CAD | CAE | H4 | 179.9° | 180.0° |
| CAC | NAG | CAH | CAP | 178.6° | 179.9° |
| CAC | NAG | CAH | CAI | 179.5° | 174.4° |
| CAC | NAG | CAH | CAM | 0.1° | 5.8° |
| CAC | NAG | CAP | CAQ | 0.4° | 71.2° |
| CAC | NAG | CAP | CAU | 180.0° | 108.5° |
| NAG | CAC | CAB | H1 | 0.0° | 0.2° |
| NAG | CAC | CAD | H5 | 0.0° | 0.1° |
| NAG | CAH | CAI | CAM | 179.7° | 179.8° |
| NAG | CAH | CAI | CAJ | 180.0° | 179.9° |
| NAG | CAH | CAM | CAL | 179.9° | 179.8° |
| CAH | NAG | CAP | CAQ | 178.3° | 108.8° |
| CAH | NAG | CAP | CAU | 1.3° | 71.4° |
| NAG | CAH | CAI | H6 | 0.0° | 0.0° |
| NAG | CAH | CAM | H10 | 0.1° | 0.1° |
| CAP | NAG | CAH | CAI | 1.8° | 5.7° |
| CAP | NAG | CAH | CAM | 178.6° | 174.1° |
| NAG | CAP | CAQ | CAU | 179.7° | 179.8° |
| NAG | CAP | CAQ | CAR | 179.9° | 180.0° |
| NAG | CAP | CAU | CAT | 179.9° | 180.0° |
| NAG | CAP | CAQ | H11 | 0.1° | 0.0° |
| NAG | CAP | CAU | H13 | 0.1° | 0.1° |
| CAH | CAI | CAJ | H6 | 180.0° | 179.9° |
| CAH | CAI | CAJ | CAK | 0.2° | 0.1° |
| CAI | CAH | CAM | CAL | 0.2° | 0.5° |
| CAH | CAI | CAJ | H7 | 179.8° | 180.0° |
| CAI | CAH | CAM | H10 | 179.7° | 179.7° |
| CAM | CAH | CAI | CAJ | 0.3° | 0.3° |
| CAH | CAM | CAL | CAK | 0.1° | 0.5° |
| CAH | CAM | CAL | H10 | 180.0° | 179.8° |
| CAM | CAH | CAI | H6 | 179.7° | 179.8° |
| CAH | CAM | CAL | H9 | 179.9° | 179.7° |
| CAI | CAJ | CAK | H7 | 180.0° | 179.9° |
| CAI | CAJ | CAK | OAN | 179.9° | 179.9° |
| CAI | CAJ | CAK | CAL | 0.0° | 0.1° |
| CAJ | CAK | OAN | CAL | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 0.0° | 0.3° |
| CAK | CAJ | CAI | H6 | 179.8° | 180.0° |
| CAJ | CAK | OAN | H8 | 180.0° | 90.1° |
| CAJ | CAK | CAL | H9 | 180.0° | 179.9° |
| OAN | CAK | CAL | CAM | 180.0° | 179.8° |
| OAN | CAK | CAJ | H7 | 0.1° | 0.0° |
| OAN | CAK | CAL | H9 | 0.0° | 0.1° |
| CAK | CAL | CAM | H9 | 180.0° | 179.8° |
| CAL | CAK | CAJ | H7 | 180.0° | 180.0° |
| CAL | CAK | OAN | H8 | 0.0° | 90.0° |
| CAK | CAL | CAM | H10 | 179.9° | 179.7° |
| CAP | CAQ | CAR | H11 | 180.0° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.0° | 0.0° |
| CAQ | CAP | CAU | CAT | 0.3° | 0.2° |
| CAP | CAQ | CAR | H12 | 180.0° | 180.0° |
| CAQ | CAP | CAU | H13 | 179.7° | 179.7° |
| CAU | CAP | CAQ | CAR | 0.2° | 0.2° |
| CAP | CAU | CAT | H13 | 180.0° | 179.9° |
| CAP | CAU | CAT | CAS | 0.1° | 0.0° |
| CAU | CAP | CAQ | H11 | 179.8° | 179.8° |
| CAP | CAU | CAT | H14 | 179.9° | 180.0° |
| CAQ | CAR | CAS | H12 | 180.0° | 179.9° |
| CAQ | CAR | CAS | CAT | 0.2° | 0.3° |
| CAQ | CAR | CAS | CAV | 179.9° | 180.0° |
| CAR | CAS | CAT | CAU | 0.2° | 0.3° |
| CAR | CAS | CAT | CAV | 179.6° | 179.8° |
| CAR | CAS | CAV | CAW | 0.4° | 50.0° |
| CAR | CAS | CAV | CBA | 179.9° | 129.7° |
| CAS | CAR | CAQ | H11 | 180.0° | 180.0° |
| CAR | CAS | CAT | H14 | 179.8° | 179.7° |
| CAU | CAT | CAS | H14 | 180.0° | 180.0° |
| CAU | CAT | CAS | CAV | 179.8° | 180.0° |
| CAT | CAS | CAV | CAW | 179.2° | 130.2° |
| CAT | CAS | CAV | CBA | 0.5° | 50.0° |
| CAT | CAS | CAR | H12 | 179.8° | 179.8° |
| CAS | CAT | CAU | H13 | 179.9° | 179.9° |
| CAS | CAV | CAW | CBA | 179.7° | 179.8° |
| CAS | CAV | CAW | CAX | 179.9° | 180.0° |
| CAS | CAV | CBA | NBD | 0.2° | 0.0° |
| CAS | CAV | CBA | CAZ | 179.9° | 180.0° |
| CAV | CAS | CAR | H12 | 0.1° | 0.0° |
| CAV | CAS | CAT | H14 | 0.2° | 0.0° |
| CAS | CAV | CAW | H15 | 0.1° | 0.0° |
| CAV | CAW | CAX | H15 | 180.0° | 180.0° |
| CAV | CAW | CAX | CAY | 0.1° | 0.0° |
| CAW | CAV | CBA | NBD | 180.0° | 179.8° |
| CAW | CAV | CBA | CAZ | 0.2° | 0.2° |
| CAV | CAW | CAX | H16 | 180.0° | 180.0° |
| CBA | CAV | CAW | CAX | 0.2° | 0.2° |
| CAV | CBA | NBD | CAZ | 179.9° | 179.9° |
| CAV | CBA | NBD | SBC | 179.9° | 179.9° |
| CAV | CBA | CAZ | NBB | 179.9° | 180.0° |
| CAV | CBA | CAZ | CAY | 0.1° | 0.1° |
| CBA | CAV | CAW | H15 | 179.9° | 179.8° |
| CAW | CAX | CAY | H16 | 180.0° | 179.9° |
| CAW | CAX | CAY | CAZ | 0.0° | 0.3° |
| CAW | CAX | CAY | CBE | 180.0° | 180.0° |
| CAX | CAY | CAZ | CBA | 0.0° | 0.3° |
| CAX | CAY | CAZ | NBB | 180.0° | 179.7° |
| CAX | CAY | CAZ | CBE | 179.9° | 179.8° |
| CAX | CAY | CBE | SBI | 179.9° | 130.0° |
| CAX | CAY | CBE | CBF | 0.1° | 50.3° |
| CAY | CAX | CAW | H15 | 180.0° | 180.0° |
| CBA | NBD | SBC | NBB | 0.0° | 0.0° |
| NBD | CBA | CAZ | NBB | 0.0° | 0.0° |
| NBD | CBA | CAZ | CAY | 180.0° | 180.0° |
| CAZ | CBA | NBD | SBC | 0.0° | 0.0° |
| CBA | CAZ | NBB | SBC | 0.0° | 0.0° |
| CBA | CAZ | NBB | CAY | 180.0° | 180.0° |
| CBA | CAZ | CAY | CBE | 180.0° | 179.9° |
| NBD | SBC | NBB | CAZ | 0.0° | 0.0° |
| SBC | NBB | CAZ | CAY | 180.0° | 180.0° |
| NBB | CAZ | CAY | CBE | 0.1° | 0.0° |
| CAZ | CAY | CBE | SBI | 0.1° | 49.7° |
| CAZ | CAY | CBE | CBF | 180.0° | 130.0° |
| CAZ | CAY | CAX | H16 | 180.0° | 179.8° |
| CAY | CBE | SBI | CBF | 180.0° | 179.7° |
| CAY | CBE | SBI | CBH | 180.0° | 180.0° |
| CAY | CBE | CBF | CBG | 180.0° | 179.8° |
| CBE | CAY | CAX | H16 | 0.0° | 0.0° |
| CAY | CBE | CBF | H21 | 0.0° | 0.0° |
| CBE | SBI | CBH | CBG | 0.0° | 0.0° |
| SBI | CBE | CBF | CBG | 0.0° | 0.5° |
| CBE | SBI | CBH | H19 | 180.0° | 180.0° |
| SBI | CBE | CBF | H21 | 180.0° | 179.7° |
| CBF | CBE | SBI | CBH | 0.0° | 0.3° |
| CBE | CBF | CBG | CBH | 0.0° | 0.5° |
| CBE | CBF | CBG | H21 | 180.0° | 179.8° |
| CBE | CBF | CBG | H20 | 180.0° | 179.8° |
| SBI | CBH | CBG | H19 | 180.0° | 180.0° |
| SBI | CBH | CBG | CBF | 0.0° | 0.2° |
| SBI | CBH | CBG | H20 | 180.0° | 180.0° |
| CBH | CBG | CBF | H20 | 180.0° | 179.8° |
| CBH | CBG | CBF | H21 | 180.0° | 179.7° |
| CBF | CBG | CBH | H19 | 180.0° | 179.8° |
| H1 | CAB | CAA | H2 | 0.0° | 0.3° |
| H4 | CAE | CAD | H5 | 0.1° | 0.1° |
| H6 | CAI | CAJ | H7 | 0.2° | 0.1° |
| H9 | CAL | CAM | H10 | 0.2° | 0.1° |
| H11 | CAQ | CAR | H12 | 0.0° | 0.0° |
| H13 | CAU | CAT | H14 | 0.1° | 0.1° |
| H15 | CAW | CAX | H16 | 0.0° | 0.1° |
| H19 | CBH | CBG | H20 | 0.0° | 0.0° |
| H20 | CBG | CBF | H21 | 0.0° | 0.1° |
