A1L9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAK | SAJ | doub | 1.42Å | 1.53Å | |
| OAM | SAJ | doub | 1.42Å | 1.51Å | |
| SAJ | CAL | sing | 1.76Å | 1.81Å | |
| SAJ | N7 | sing | 1.66Å | 1.81Å | |
| CAN | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.32Å | Aromatic |
| CAL | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| CAO | CAP | doub | 1.40Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.35Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.33Å | Aromatic |
| CAR | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| CAP | CAQ | sing | 1.40Å | 1.40Å | Aromatic |
| CAP | CAS | sing | 1.48Å | 1.41Å | |
| OAT | CAS | doub | 1.22Å | 1.23Å | |
| C6 | N1 | doub | 1.32Å | 1.41Å | Aromatic |
| CAS | NAU | sing | 1.35Å | 1.36Å | |
| N3 | C2 | doub | 1.31Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| NAU | CAV | sing | 1.46Å | 1.49Å | |
| CAV | CAW | sing | 1.53Å | 1.54Å | |
| CAW | CAX | sing | 1.51Å | 1.40Å | |
| CAX | CBC | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAY | sing | 1.38Å | 1.40Å | Aromatic |
| CBC | CBB | sing | 1.38Å | 1.40Å | Aromatic |
| CAY | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
| CBB | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| CAY | H3 | sing | 1.08Å | 1.08Å | |
| CAZ | H4 | sing | 1.08Å | 1.08Å | |
| CBA | H5 | sing | 1.08Å | 1.08Å | |
| CBB | H6 | sing | 1.08Å | 1.08Å | |
| CBC | H7 | sing | 1.08Å | 1.08Å | |
| CAW | H8 | sing | 1.09Å | 1.10Å | |
| CAW | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAV | H11 | sing | 1.09Å | 1.10Å | |
| NAU | H12 | sing | 0.97Å | 1.00Å | |
| CAQ | H13 | sing | 1.08Å | 1.08Å | |
| CAR | H14 | sing | 1.08Å | 1.08Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| CAN | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAK | SAJ | OAM | 108.2° | 123.2° |
| OAK | SAJ | CAL | 106.3° | 106.4° |
| OAK | SAJ | N7 | 107.7° | 106.4° |
| OAM | SAJ | CAL | 107.4° | 106.4° |
| OAM | SAJ | N7 | 106.5° | 106.4° |
| CAL | SAJ | N7 | 120.3° | 107.2° |
| SAJ | CAL | CAN | 119.2° | 119.8° |
| SAJ | CAL | CAR | 123.0° | 119.9° |
| SAJ | N7 | C8 | 115.7° | 126.4° |
| SAJ | N7 | C5 | 138.8° | 126.4° |
| CAL | CAN | CAO | 121.0° | 120.1° |
| CAN | CAL | CAR | 117.7° | 120.3° |
| CAL | CAN | H16 | 119.5° | 120.0° |
| CAN | CAO | CAP | 121.8° | 119.9° |
| CAN | CAO | H15 | 119.1° | 120.1° |
| CAO | CAN | H16 | 119.5° | 119.9° |
| N7 | C8 | N9 | 109.7° | 110.2° |
| C8 | N7 | C5 | 105.4° | 107.2° |
| N7 | C8 | H2 | 125.1° | 124.9° |
| C8 | N9 | C4 | 108.8° | 109.8° |
| N9 | C8 | H2 | 125.1° | 124.9° |
| CAL | CAR | CAQ | 120.6° | 120.1° |
| CAL | CAR | H14 | 119.7° | 120.0° |
| N7 | C5 | C4 | 109.0° | 106.0° |
| N7 | C5 | C6 | 133.0° | 135.3° |
| CAO | CAP | CAQ | 117.0° | 119.7° |
| CAO | CAP | CAS | 119.7° | 120.1° |
| CAP | CAO | H15 | 119.1° | 120.1° |
| N9 | C4 | C5 | 107.0° | 106.8° |
| N9 | C4 | N3 | 129.5° | 134.6° |
| C4 | C5 | C6 | 118.0° | 118.6° |
| C5 | C4 | N3 | 123.6° | 118.6° |
| C5 | C6 | N1 | 121.4° | 118.7° |
| C5 | C6 | H1 | 119.3° | 120.7° |
| CAR | CAQ | CAP | 121.7° | 119.9° |
| CAR | CAQ | H13 | 119.2° | 120.1° |
| CAQ | CAR | H14 | 119.7° | 119.9° |
| C4 | N3 | C2 | 120.1° | 120.4° |
| CAQ | CAP | CAS | 123.2° | 120.2° |
| CAP | CAQ | H13 | 119.1° | 120.1° |
| CAP | CAS | OAT | 122.0° | 120.0° |
| CAP | CAS | NAU | 113.3° | 120.0° |
| OAT | CAS | NAU | 124.6° | 120.0° |
| C6 | N1 | C2 | 119.3° | 121.2° |
| N1 | C6 | H1 | 119.3° | 120.7° |
| CAS | NAU | CAV | 126.7° | 120.0° |
| CAS | NAU | H12 | 116.6° | 120.0° |
| N3 | C2 | N1 | 117.7° | 122.4° |
| N3 | C2 | H17 | 121.2° | 118.8° |
| N1 | C2 | H17 | 121.2° | 118.8° |
| NAU | CAV | CAW | 106.0° | 109.5° |
| NAU | CAV | H10 | 110.3° | 109.5° |
| NAU | CAV | H11 | 110.3° | 109.4° |
| CAV | NAU | H12 | 116.6° | 120.0° |
| CAV | CAW | CAX | 113.5° | 109.5° |
| CAV | CAW | H8 | 108.4° | 109.5° |
| CAV | CAW | H9 | 108.5° | 109.5° |
| CAW | CAV | H10 | 110.3° | 109.5° |
| CAW | CAV | H11 | 110.3° | 109.5° |
| CAW | CAX | CBC | 125.4° | 120.0° |
| CAW | CAX | CAY | 117.4° | 120.0° |
| CAX | CAW | H8 | 108.4° | 109.5° |
| CAX | CAW | H9 | 108.4° | 109.4° |
| CBC | CAX | CAY | 117.2° | 120.0° |
| CAX | CBC | CBB | 120.7° | 120.0° |
| CAX | CBC | H7 | 119.6° | 120.0° |
| CAX | CAY | CAZ | 121.9° | 120.0° |
| CAX | CAY | H3 | 119.1° | 120.0° |
| CBC | CBB | CBA | 121.2° | 120.0° |
| CBC | CBB | H6 | 119.4° | 120.0° |
| CBB | CBC | H7 | 119.6° | 120.0° |
| CAY | CAZ | CBA | 120.3° | 120.0° |
| CAZ | CAY | H3 | 119.1° | 120.0° |
| CAY | CAZ | H4 | 119.9° | 120.0° |
| CBB | CBA | CAZ | 118.7° | 120.0° |
| CBB | CBA | H5 | 120.7° | 120.0° |
| CBA | CBB | H6 | 119.4° | 120.0° |
| CBA | CAZ | H4 | 119.9° | 120.0° |
| CAZ | CBA | H5 | 120.7° | 120.0° |
| H8 | CAW | H9 | 109.5° | 109.5° |
| H10 | CAV | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAK | SAJ | OAM | CAL | 114.3° | 122.9° |
| OAK | SAJ | OAM | N7 | 115.6° | 123.0° |
| OAK | SAJ | CAL | N7 | 122.6° | 113.5° |
| OAK | SAJ | CAL | CAN | 22.1° | 156.5° |
| OAK | SAJ | N7 | C8 | 33.9° | 1.5° |
| OAK | SAJ | CAL | CAR | 154.5° | 22.8° |
| OAK | SAJ | N7 | C5 | 141.7° | 178.8° |
| OAM | SAJ | CAL | N7 | 121.9° | 113.6° |
| OAM | SAJ | CAL | CAN | 137.6° | 23.5° |
| OAM | SAJ | N7 | C8 | 149.8° | 131.4° |
| OAM | SAJ | CAL | CAR | 39.0° | 155.7° |
| OAM | SAJ | N7 | C5 | 25.9° | 48.2° |
| SAJ | CAL | CAN | CAR | 176.8° | 179.2° |
| SAJ | CAL | CAN | CAO | 179.3° | 180.0° |
| CAL | SAJ | N7 | C8 | 87.9° | 115.0° |
| CAL | SAJ | N7 | C5 | 96.4° | 65.3° |
| SAJ | CAL | CAR | CAQ | 178.8° | 179.7° |
| SAJ | CAL | CAR | H14 | 1.2° | 0.2° |
| SAJ | CAL | CAN | H16 | 0.7° | 0.8° |
| N7 | SAJ | CAL | CAN | 100.5° | 90.0° |
| SAJ | N7 | C8 | C5 | 177.0° | 179.7° |
| SAJ | N7 | C8 | N9 | 178.7° | 180.0° |
| N7 | SAJ | CAL | CAR | 82.9° | 90.7° |
| SAJ | N7 | C5 | C4 | 177.5° | 179.7° |
| SAJ | N7 | C5 | C6 | 3.7° | 0.2° |
| SAJ | N7 | C8 | H2 | 1.3° | 0.1° |
| CAL | CAN | CAO | H16 | 180.0° | 179.3° |
| CAL | CAN | CAO | CAP | 2.0° | 0.4° |
| CAN | CAL | CAR | CAQ | 2.2° | 0.5° |
| CAN | CAL | CAR | H14 | 177.8° | 179.5° |
| CAL | CAN | CAO | H15 | 178.0° | 179.5° |
| CAO | CAN | CAL | CAR | 2.5° | 0.7° |
| CAN | CAO | CAP | H15 | 180.0° | 179.9° |
| CAN | CAO | CAP | CAQ | 1.1° | 0.1° |
| CAN | CAO | CAP | CAS | 178.9° | 179.8° |
| N7 | C8 | N9 | H2 | 180.0° | 179.9° |
| N7 | C8 | N9 | C4 | 1.1° | 0.5° |
| C8 | N7 | C5 | C4 | 1.6° | 0.0° |
| C8 | N7 | C5 | C6 | 179.6° | 179.9° |
| N9 | C8 | N7 | C5 | 1.6° | 0.3° |
| C8 | N9 | C4 | C5 | 0.1° | 0.4° |
| C8 | N9 | C4 | N3 | 179.9° | 179.9° |
| CAL | CAR | CAQ | H14 | 180.0° | 180.0° |
| CAL | CAR | CAQ | CAP | 1.5° | 0.0° |
| CAL | CAR | CAQ | H13 | 178.5° | 180.0° |
| CAR | CAL | CAN | H16 | 177.5° | 180.0° |
| N7 | C5 | C4 | N9 | 0.9° | 0.3° |
| N7 | C5 | C4 | C6 | 179.0° | 180.0° |
| N7 | C5 | C4 | N3 | 179.0° | 180.0° |
| N7 | C5 | C6 | N1 | 178.7° | 180.0° |
| N7 | C5 | C6 | H1 | 1.3° | 0.0° |
| C5 | N7 | C8 | H2 | 178.3° | 179.8° |
| CAO | CAP | CAQ | CAR | 0.9° | 0.3° |
| CAO | CAP | CAQ | CAS | 177.7° | 179.7° |
| CAO | CAP | CAS | OAT | 98.5° | 179.7° |
| CAO | CAP | CAS | NAU | 79.8° | 0.3° |
| CAO | CAP | CAQ | H13 | 179.1° | 179.7° |
| CAP | CAO | CAN | H16 | 178.0° | 179.7° |
| N9 | C4 | C5 | N3 | 180.0° | 179.8° |
| N9 | C4 | C5 | C6 | 179.9° | 179.8° |
| N9 | C4 | N3 | C2 | 179.9° | 179.7° |
| C4 | N9 | C8 | H2 | 178.8° | 179.7° |
| C4 | C5 | C6 | N1 | 0.0° | 0.1° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | N1 | H1 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| CAR | CAQ | CAP | H13 | 180.0° | 180.0° |
| CAR | CAQ | CAP | CAS | 178.5° | 180.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| C4 | N3 | C2 | H17 | 179.9° | 180.0° |
| CAQ | CAP | CAS | OAT | 83.9° | 0.1° |
| CAQ | CAP | CAS | NAU | 97.8° | 180.0° |
| CAP | CAQ | CAR | H14 | 178.5° | 180.0° |
| CAQ | CAP | CAO | H15 | 178.8° | 180.0° |
| CAP | CAS | OAT | NAU | 178.2° | 179.9° |
| CAP | CAS | NAU | CAV | 176.3° | 180.0° |
| CAP | CAS | NAU | H12 | 3.7° | 0.1° |
| CAS | CAP | CAQ | H13 | 1.5° | 0.0° |
| CAS | CAP | CAO | H15 | 1.1° | 0.3° |
| OAT | CAS | NAU | CAV | 5.4° | 0.1° |
| OAT | CAS | NAU | H12 | 174.6° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | H17 | 179.9° | 179.9° |
| CAS | NAU | CAV | H12 | 180.0° | 180.0° |
| CAS | NAU | CAV | CAW | 168.5° | 180.0° |
| CAS | NAU | CAV | H10 | 49.1° | 60.0° |
| CAS | NAU | CAV | H11 | 72.1° | 60.0° |
| N3 | C2 | N1 | H17 | 180.0° | 180.0° |
| C2 | N1 | C6 | H1 | 180.0° | 180.0° |
| NAU | CAV | CAW | H10 | 119.4° | 120.1° |
| NAU | CAV | CAW | H11 | 119.4° | 120.0° |
| NAU | CAV | CAW | CAX | 123.2° | 180.0° |
| NAU | CAV | CAW | H8 | 2.6° | 59.9° |
| NAU | CAV | CAW | H9 | 116.2° | 60.0° |
| NAU | CAV | H10 | H11 | 121.6° | 120.0° |
| CAV | CAW | CAX | H8 | 120.6° | 120.0° |
| CAV | CAW | CAX | H9 | 120.6° | 120.0° |
| CAV | CAW | CAX | CBC | 30.4° | 89.9° |
| CAV | CAW | CAX | CAY | 151.3° | 90.5° |
| CAV | CAW | H8 | H9 | 118.2° | 120.0° |
| CAW | CAV | H10 | H11 | 121.6° | 120.0° |
| CAW | CAV | NAU | H12 | 11.5° | 0.1° |
| CAW | CAX | CBC | CAY | 178.3° | 179.5° |
| CAW | CAX | CBC | CBB | 179.5° | 180.0° |
| CAW | CAX | CAY | CAZ | 179.5° | 180.0° |
| CAW | CAX | CAY | H3 | 0.5° | 0.2° |
| CAW | CAX | CBC | H7 | 0.5° | 0.2° |
| CAX | CAW | H8 | H9 | 118.1° | 120.0° |
| CAX | CAW | CAV | H10 | 117.4° | 59.9° |
| CAX | CAW | CAV | H11 | 3.8° | 60.0° |
| CAX | CBC | CBB | H7 | 180.0° | 179.8° |
| CBC | CAX | CAY | CAZ | 1.1° | 0.5° |
| CAX | CBC | CBB | CBA | 0.8° | 0.2° |
| CBC | CAX | CAY | H3 | 179.0° | 179.8° |
| CAX | CBC | CBB | H6 | 179.2° | 179.8° |
| CBC | CAX | CAW | H8 | 90.2° | 150.0° |
| CBC | CAX | CAW | H9 | 151.0° | 30.1° |
| CAY | CAX | CBC | CBB | 1.2° | 0.5° |
| CAX | CAY | CAZ | H3 | 180.0° | 179.8° |
| CAX | CAY | CAZ | CBA | 0.4° | 0.2° |
| CAX | CAY | CAZ | H4 | 179.5° | 179.8° |
| CAY | CAX | CBC | H7 | 178.8° | 179.7° |
| CAY | CAX | CAW | H8 | 88.1° | 29.5° |
| CAY | CAX | CAW | H9 | 30.7° | 149.5° |
| CBC | CBB | CBA | H6 | 180.0° | 180.0° |
| CBC | CBB | CBA | CAZ | 0.2° | 0.0° |
| CBC | CBB | CBA | H5 | 179.8° | 180.0° |
| CAY | CAZ | CBA | CBB | 0.0° | 0.0° |
| CAY | CAZ | CBA | H4 | 180.0° | 180.0° |
| CAY | CAZ | CBA | H5 | 180.0° | 180.0° |
| CBB | CBA | CAZ | H5 | 180.0° | 180.0° |
| CBB | CBA | CAZ | H4 | 180.0° | 180.0° |
| CBA | CBB | CBC | H7 | 179.2° | 180.0° |
| CBA | CAZ | CAY | H3 | 179.6° | 180.0° |
| CAZ | CBA | CBB | H6 | 179.9° | 180.0° |
| H3 | CAY | CAZ | H4 | 0.4° | 0.0° |
| H4 | CAZ | CBA | H5 | 0.0° | 0.0° |
| H5 | CBA | CBB | H6 | 0.2° | 0.0° |
| H6 | CBB | CBC | H7 | 0.8° | 0.0° |
| H8 | CAW | CAV | H10 | 122.1° | NaN° |
| H8 | CAW | CAV | H11 | 116.8° | 60.0° |
| H9 | CAW | CAV | H10 | 3.2° | 60.0° |
| H9 | CAW | CAV | H11 | 124.3° | 180.0° |
| H10 | CAV | NAU | H12 | 130.9° | 120.0° |
| H11 | CAV | NAU | H12 | 107.9° | 120.0° |
| H13 | CAQ | CAR | H14 | 1.5° | 0.0° |
| H15 | CAO | CAN | H16 | 2.1° | 0.2° |
