AY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAF | doub | 1.35Å | 1.34Å | Aromatic |
| CAG | OAU | sing | 1.34Å | 1.42Å | Aromatic |
| CAF | CAH | sing | 1.40Å | 1.34Å | Aromatic |
| OAU | CBC | sing | 1.35Å | 1.39Å | Aromatic |
| CAH | CBC | doub | 1.37Å | 1.34Å | Aromatic |
| CBC | CAW | sing | 1.47Å | 1.34Å | |
| CAW | NAS | sing | 1.35Å | 1.37Å | |
| CAW | OAE | doub | 1.22Å | 1.24Å | |
| NAS | CAX | sing | 1.40Å | 1.36Å | |
| CAX | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | NBF | sing | 1.46Å | 1.49Å | |
| CAM | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
| NAR | NBF | sing | 1.40Å | 1.27Å | Aromatic |
| NAR | CBB | doub | 1.32Å | 1.34Å | Aromatic |
| NBF | CAL | sing | 1.35Å | 1.33Å | Aromatic |
| CAN | CBA | doub | 1.39Å | 1.41Å | Aromatic |
| CAZ | CBB | sing | 1.48Å | 1.36Å | |
| CAZ | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CBB | CAK | sing | 1.41Å | 1.32Å | Aromatic |
| CAL | CAK | doub | 1.35Å | 1.34Å | Aromatic |
| CBA | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CBA | CBE | sing | 1.48Å | 1.41Å | |
| CAB | CAV | sing | 1.51Å | 1.53Å | |
| CAP | CBE | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAY | sing | 1.40Å | 1.40Å | Aromatic |
| CBE | CBD | sing | 1.40Å | 1.40Å | Aromatic |
| CAV | CAY | sing | 1.47Å | 1.40Å | |
| CAV | OAD | doub | 1.21Å | 1.23Å | |
| CAY | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CBD | OAT | sing | 1.36Å | 1.36Å | |
| CBD | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| OAT | CAQ | sing | 1.43Å | 1.44Å | |
| CAI | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAQ | sing | 1.53Å | 1.53Å | |
| 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 | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å | |
| CAO | H19 | sing | 1.08Å | 1.08Å | |
| CAP | H20 | sing | 1.08Å | 1.08Å | |
| CAQ | H21 | sing | 1.09Å | 1.10Å | |
| CAQ | H22 | sing | 1.09Å | 1.10Å | |
| NAS | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAG | OAU | 107.4° | 108.8° |
| CAG | CAF | CAH | 110.0° | 107.1° |
| CAG | CAF | H10 | 125.0° | 126.4° |
| CAF | CAG | H11 | 126.3° | 125.6° |
| CAG | OAU | CBC | 104.6° | 109.3° |
| OAU | CAG | H11 | 126.3° | 125.6° |
| CAF | CAH | CBC | 108.5° | 106.7° |
| CAH | CAF | H10 | 125.0° | 126.4° |
| CAF | CAH | H12 | 125.7° | 126.7° |
| OAU | CBC | CAH | 109.5° | 108.0° |
| OAU | CBC | CAW | 124.8° | 125.9° |
| CAH | CBC | CAW | 125.7° | 126.0° |
| CBC | CAH | H12 | 125.8° | 126.6° |
| CBC | CAW | NAS | 113.9° | 120.0° |
| CBC | CAW | OAE | 119.9° | 120.0° |
| NAS | CAW | OAE | 126.2° | 120.0° |
| CAW | NAS | CAX | 124.3° | 120.0° |
| CAW | NAS | H23 | 117.9° | 120.0° |
| NAS | CAX | CAM | 116.1° | 120.0° |
| NAS | CAX | CAN | 125.3° | 119.9° |
| CAX | NAS | H23 | 117.8° | 120.0° |
| CAM | CAX | CAN | 118.6° | 120.2° |
| CAX | CAM | CAZ | 122.4° | 120.1° |
| CAX | CAM | H17 | 118.8° | 120.0° |
| CAX | CAN | CBA | 120.4° | 120.0° |
| CAX | CAN | H18 | 119.8° | 120.1° |
| CAC | NBF | NAR | 125.0° | 126.0° |
| CAC | NBF | CAL | 126.1° | 125.9° |
| NBF | CAC | H7 | 109.5° | 109.5° |
| NBF | CAC | H8 | 109.5° | 109.5° |
| NBF | CAC | H9 | 109.4° | 109.5° |
| CAM | CAZ | CBB | 120.0° | 120.0° |
| CAM | CAZ | CAO | 118.0° | 119.9° |
| CAZ | CAM | H17 | 118.8° | 120.0° |
| NBF | NAR | CBB | 108.9° | 108.1° |
| NAR | NBF | CAL | 108.9° | 108.2° |
| NAR | CBB | CAZ | 125.3° | 126.0° |
| NAR | CBB | CAK | 107.8° | 107.9° |
| NBF | CAL | CAK | 107.5° | 107.9° |
| NBF | CAL | H16 | 126.2° | 126.0° |
| CAN | CBA | CAO | 119.4° | 120.0° |
| CAN | CBA | CBE | 122.0° | 120.0° |
| CBA | CAN | H18 | 119.8° | 120.0° |
| CBB | CAZ | CAO | 122.0° | 120.1° |
| CAZ | CBB | CAK | 126.9° | 126.1° |
| CAZ | CAO | CBA | 121.2° | 119.9° |
| CAZ | CAO | H19 | 119.4° | 120.0° |
| CBB | CAK | CAL | 106.8° | 107.9° |
| CBB | CAK | H15 | 126.6° | 126.0° |
| CAL | CAK | H15 | 126.6° | 126.1° |
| CAK | CAL | H16 | 126.2° | 126.0° |
| CAO | CBA | CBE | 118.5° | 120.0° |
| CBA | CAO | H19 | 119.4° | 120.1° |
| CBA | CBE | CAP | 119.6° | 120.1° |
| CBA | CBE | CBD | 122.5° | 120.1° |
| CAB | CAV | CAY | 117.7° | 120.0° |
| CAB | CAV | OAD | 120.2° | 120.0° |
| CAV | CAB | H4 | 109.5° | 109.5° |
| CAV | CAB | H5 | 109.4° | 109.4° |
| CAV | CAB | H6 | 109.4° | 109.4° |
| CBE | CAP | CAY | 121.7° | 119.8° |
| CAP | CBE | CBD | 117.8° | 119.9° |
| CBE | CAP | H20 | 119.1° | 120.1° |
| CAP | CAY | CAV | 121.5° | 120.1° |
| CAP | CAY | CAI | 119.4° | 119.9° |
| CAY | CAP | H20 | 119.2° | 120.1° |
| CBE | CBD | OAT | 116.9° | 119.9° |
| CBE | CBD | CAJ | 121.0° | 120.1° |
| CAY | CAV | OAD | 121.7° | 120.0° |
| CAV | CAY | CAI | 119.1° | 120.0° |
| CAY | CAI | CAJ | 119.6° | 120.1° |
| CAY | CAI | H13 | 120.2° | 119.9° |
| OAT | CBD | CAJ | 122.1° | 120.0° |
| CBD | OAT | CAQ | 113.5° | 117.0° |
| CBD | CAJ | CAI | 120.4° | 120.3° |
| CBD | CAJ | H14 | 119.8° | 119.9° |
| OAT | CAQ | CAA | 108.9° | 109.5° |
| OAT | CAQ | H21 | 109.6° | 109.5° |
| OAT | CAQ | H22 | 109.6° | 109.5° |
| CAJ | CAI | H13 | 120.2° | 120.0° |
| CAI | CAJ | H14 | 119.8° | 119.9° |
| CAQ | CAA | H1 | 109.5° | 109.5° |
| CAQ | CAA | H2 | 109.5° | 109.5° |
| CAQ | CAA | H3 | 109.5° | 109.5° |
| CAA | CAQ | H21 | 109.6° | 109.5° |
| CAA | CAQ | H22 | 109.6° | 109.4° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H9 | 109.5° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.4° |
| H21 | CAQ | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAG | OAU | H11 | 180.0° | 180.0° |
| CAG | CAF | CAH | H10 | 180.0° | 179.8° |
| CAF | CAG | OAU | CBC | 0.2° | 0.3° |
| CAG | CAF | CAH | CBC | 0.2° | 0.2° |
| CAG | CAF | CAH | H12 | 179.8° | 179.7° |
| OAU | CAG | CAF | CAH | 0.0° | 0.1° |
| CAG | OAU | CBC | CAH | 0.3° | 0.5° |
| CAG | OAU | CBC | CAW | 179.6° | 179.9° |
| OAU | CAG | CAF | H10 | 180.0° | 179.8° |
| CAF | CAH | CBC | OAU | 0.3° | 0.4° |
| CAF | CAH | CBC | H12 | 180.0° | 180.0° |
| CAF | CAH | CBC | CAW | 179.6° | 180.0° |
| CAH | CAF | CAG | H11 | 180.0° | 180.0° |
| OAU | CBC | CAH | CAW | 179.3° | 179.6° |
| OAU | CBC | CAW | NAS | 174.1° | 0.5° |
| OAU | CBC | CAW | OAE | 6.7° | 179.5° |
| CBC | OAU | CAG | H11 | 179.8° | 179.7° |
| OAU | CBC | CAH | H12 | 179.7° | 179.5° |
| CAH | CBC | CAW | NAS | 5.1° | 180.0° |
| CAH | CBC | CAW | OAE | 174.1° | 0.0° |
| CBC | CAH | CAF | H10 | 179.8° | 179.9° |
| CBC | CAW | NAS | OAE | 179.2° | 180.0° |
| CBC | CAW | NAS | CAX | 176.8° | 175.4° |
| CAW | CBC | CAH | H12 | 0.4° | 0.0° |
| CBC | CAW | NAS | H23 | 3.1° | 4.5° |
| CAW | NAS | CAX | H23 | 180.0° | 179.9° |
| CAW | NAS | CAX | CAM | 152.8° | 144.8° |
| CAW | NAS | CAX | CAN | 27.2° | 35.2° |
| OAE | CAW | NAS | CAX | 4.0° | 4.6° |
| OAE | CAW | NAS | H23 | 176.0° | 175.4° |
| NAS | CAX | CAM | CAN | 180.0° | 180.0° |
| NAS | CAX | CAM | CAZ | 179.8° | 180.0° |
| NAS | CAX | CAN | CBA | 179.2° | 180.0° |
| NAS | CAX | CAM | H17 | 0.3° | 0.3° |
| NAS | CAX | CAN | H18 | 0.9° | 0.3° |
| CAX | CAM | CAZ | H17 | 180.0° | 179.7° |
| CAM | CAX | CAN | CBA | 0.8° | 0.0° |
| CAX | CAM | CAZ | CBB | 179.3° | 179.7° |
| CAX | CAM | CAZ | CAO | 0.7° | 0.3° |
| CAM | CAX | CAN | H18 | 179.2° | 179.7° |
| CAM | CAX | NAS | H23 | 27.2° | 35.1° |
| CAN | CAX | CAM | CAZ | 0.2° | 0.0° |
| CAX | CAN | CBA | H18 | 180.0° | 179.7° |
| CAX | CAN | CBA | CAO | 1.9° | 0.3° |
| CAX | CAN | CBA | CBE | 178.6° | 179.8° |
| CAN | CAX | CAM | H17 | 179.7° | 179.7° |
| CAN | CAX | NAS | H23 | 152.8° | 144.8° |
| CAC | NBF | NAR | CAL | 179.6° | 180.0° |
| CAC | NBF | NAR | CBB | 179.6° | 180.0° |
| CAC | NBF | CAL | CAK | 179.7° | 179.8° |
| NBF | CAC | H7 | H8 | 120.0° | 120.1° |
| NBF | CAC | H7 | H9 | 120.0° | 120.0° |
| NBF | CAC | H8 | H9 | 120.0° | 120.0° |
| CAC | NBF | CAL | H16 | 0.2° | 0.1° |
| CAM | CAZ | CBB | NAR | 2.9° | 175.0° |
| CAM | CAZ | CBB | CAO | 178.5° | 180.0° |
| CAM | CAZ | CBB | CAK | 175.1° | 4.9° |
| CAM | CAZ | CAO | CBA | 1.8° | 0.6° |
| CAM | CAZ | CAO | H19 | 178.2° | 180.0° |
| NBF | NAR | CBB | CAZ | 178.5° | 179.9° |
| NBF | NAR | CBB | CAK | 0.2° | 0.2° |
| NAR | NBF | CAL | CAK | 0.2° | 0.2° |
| NAR | NBF | CAC | H7 | 0.0° | 90.0° |
| NAR | NBF | CAC | H8 | 120.0° | 150.0° |
| NAR | NBF | CAC | H9 | 120.0° | 30.0° |
| NAR | NBF | CAL | H16 | 179.8° | 179.8° |
| CBB | NAR | NBF | CAL | 0.0° | 0.0° |
| NAR | CBB | CAZ | CAK | 178.0° | 179.9° |
| NAR | CBB | CAZ | CAO | 178.6° | 5.0° |
| NAR | CBB | CAK | CAL | 0.3° | 0.3° |
| NAR | CBB | CAK | H15 | 179.8° | 180.0° |
| NBF | CAL | CAK | CBB | 0.2° | 0.3° |
| NBF | CAL | CAK | H16 | 180.0° | 179.9° |
| CAL | NBF | CAC | H7 | 179.5° | 90.1° |
| CAL | NBF | CAC | H8 | 60.5° | 30.0° |
| CAL | NBF | CAC | H9 | 59.5° | 149.9° |
| NBF | CAL | CAK | H15 | 179.8° | 180.0° |
| CAN | CBA | CAO | CAZ | 2.4° | 0.6° |
| CAN | CBA | CAO | CBE | 176.8° | 180.0° |
| CAN | CBA | CBE | CAP | 57.7° | 130.0° |
| CAN | CBA | CBE | CBD | 125.4° | 50.8° |
| CAN | CBA | CAO | H19 | 177.6° | 180.0° |
| CAZ | CBB | CAK | CAL | 178.5° | 179.8° |
| CBB | CAZ | CAO | CBA | 179.6° | 179.5° |
| CAZ | CBB | CAK | H15 | 1.5° | 0.1° |
| CBB | CAZ | CAM | H17 | 0.7° | 0.0° |
| CBB | CAZ | CAO | H19 | 0.3° | 0.0° |
| CAO | CAZ | CBB | CAK | 3.4° | 175.0° |
| CAZ | CAO | CBA | H19 | 180.0° | 179.5° |
| CAZ | CAO | CBA | CBE | 179.2° | 179.5° |
| CAO | CAZ | CAM | H17 | 179.3° | 180.0° |
| CBB | CAK | CAL | H15 | 180.0° | 179.7° |
| CBB | CAK | CAL | H16 | 179.7° | 179.7° |
| CAO | CBA | CBE | CAP | 119.0° | 50.0° |
| CAO | CBA | CBE | CBD | 57.9° | 129.2° |
| CAO | CBA | CAN | H18 | 178.1° | 180.0° |
| CBA | CBE | CAP | CBD | 177.0° | 179.2° |
| CBA | CBE | CAP | CAY | 177.8° | 180.0° |
| CBA | CBE | CBD | OAT | 3.2° | 0.3° |
| CBA | CBE | CBD | CAJ | 178.5° | 179.8° |
| CBE | CBA | CAN | H18 | 1.4° | 0.1° |
| CBE | CBA | CAO | H19 | 0.8° | 0.0° |
| CBA | CBE | CAP | H20 | 2.2° | 0.0° |
| CAB | CAV | CAY | CAP | 9.2° | 5.1° |
| CAB | CAV | CAY | OAD | 173.1° | 180.0° |
| CAB | CAV | CAY | CAI | 170.9° | 174.9° |
| CAV | CAB | H4 | H5 | 120.0° | 120.0° |
| CAV | CAB | H4 | H6 | 120.0° | 119.9° |
| CAV | CAB | H5 | H6 | 120.0° | 120.0° |
| CBE | CAP | CAY | H20 | 180.0° | 180.0° |
| CBE | CAP | CAY | CAV | 179.3° | 179.5° |
| CBE | CAP | CAY | CAI | 0.6° | 0.6° |
| CAP | CBE | CBD | OAT | 179.9° | 179.5° |
| CAP | CBE | CBD | CAJ | 1.6° | 0.6° |
| CAY | CAP | CBE | CBD | 0.8° | 0.8° |
| CAP | CAY | CAV | CAI | 179.9° | 180.0° |
| CAP | CAY | CAV | OAD | 163.9° | 174.9° |
| CAP | CAY | CAI | CAJ | 1.3° | 0.0° |
| CAP | CAY | CAI | H13 | 178.7° | 179.7° |
| CBE | CBD | OAT | CAJ | 178.3° | 179.9° |
| CBE | CBD | OAT | CAQ | 170.8° | 180.0° |
| CBE | CBD | CAJ | CAI | 1.0° | 0.0° |
| CBE | CBD | CAJ | H14 | 179.0° | 180.0° |
| CBD | CBE | CAP | H20 | 179.3° | 179.2° |
| CAV | CAY | CAI | CAJ | 178.6° | 180.0° |
| CAY | CAV | CAB | H4 | 173.2° | 5.0° |
| CAY | CAV | CAB | H5 | 53.2° | 115.0° |
| CAY | CAV | CAB | H6 | 66.8° | 125.0° |
| CAV | CAY | CAI | H13 | 1.4° | 0.2° |
| CAV | CAY | CAP | H20 | 0.8° | 0.5° |
| OAD | CAV | CAY | CAI | 16.0° | 5.1° |
| OAD | CAV | CAB | H4 | 0.0° | 175.0° |
| OAD | CAV | CAB | H5 | 120.0° | 65.0° |
| OAD | CAV | CAB | H6 | 120.0° | 55.0° |
| CAY | CAI | CAJ | CBD | 0.5° | 0.2° |
| CAY | CAI | CAJ | H13 | 180.0° | 179.8° |
| CAY | CAI | CAJ | H14 | 179.5° | 179.7° |
| CAI | CAY | CAP | H20 | 179.3° | 179.4° |
| OAT | CBD | CAJ | CAI | 179.2° | 180.0° |
| CBD | OAT | CAQ | CAA | 175.9° | 180.0° |
| OAT | CBD | CAJ | H14 | 0.8° | 0.1° |
| CBD | OAT | CAQ | H21 | 56.0° | 59.9° |
| CBD | OAT | CAQ | H22 | 64.3° | 60.1° |
| CAJ | CBD | OAT | CAQ | 10.9° | 0.1° |
| CBD | CAJ | CAI | H14 | 180.0° | 179.9° |
| CBD | CAJ | CAI | H13 | 179.5° | 180.0° |
| OAT | CAQ | CAA | H21 | 119.9° | 120.1° |
| OAT | CAQ | CAA | H22 | 119.9° | 120.0° |
| OAT | CAQ | CAA | H1 | 180.0° | 179.9° |
| OAT | CAQ | CAA | H2 | 60.0° | 60.0° |
| OAT | CAQ | CAA | H3 | 60.0° | 60.0° |
| OAT | CAQ | H21 | H22 | 120.3° | 120.0° |
| CAQ | CAA | H1 | H2 | 120.0° | 120.1° |
| CAQ | CAA | H1 | H3 | 120.0° | 120.0° |
| CAQ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAQ | H21 | H22 | 120.3° | 120.0° |
| H1 | CAA | H2 | H3 | 119.9° | 120.0° |
| H1 | CAA | CAQ | H21 | 60.1° | 60.0° |
| H1 | CAA | CAQ | H22 | 60.1° | 60.0° |
| H2 | CAA | CAQ | H21 | 179.9° | 60.0° |
| H2 | CAA | CAQ | H22 | 59.9° | 180.0° |
| H3 | CAA | CAQ | H21 | 59.9° | 180.0° |
| H3 | CAA | CAQ | H22 | 179.9° | 60.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 120.0° | 120.0° |
| H10 | CAF | CAG | H11 | 0.0° | 0.2° |
| H10 | CAF | CAH | H12 | 0.2° | 0.1° |
| H13 | CAI | CAJ | H14 | 0.5° | 0.0° |
| H15 | CAK | CAL | H16 | 0.3° | 0.0° |
