A1IDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | SAJ | sing | 1.76Å | 1.75Å | |
| C6 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| C4 | NAS | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | NAQ | sing | 1.34Å | 1.35Å | Aromatic |
| NAQ | NAR | doub | 1.29Å | 1.41Å | Aromatic |
| NAS | NAR | sing | 1.40Å | 1.33Å | Aromatic |
| NAS | CAT | sing | 1.46Å | 1.49Å | |
| CAU | CAT | sing | 1.51Å | 1.47Å | |
| CAU | CAZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.42Å | Aromatic |
| CAZ | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAY | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.41Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CBA | sing | 1.51Å | 1.44Å | |
| NBB | CBA | sing | 1.47Å | 1.39Å | |
| NBB | CBF | sing | 1.47Å | 1.43Å | |
| NBB | CBC | sing | 1.47Å | 1.34Å | |
| CBC | CBD | sing | 1.47Å | 1.48Å | |
| CBD | CBE | trip | 1.17Å | 1.46Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAT | H2L | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CBA | H2M | sing | 1.09Å | 1.10Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CBF | H2O | sing | 1.09Å | 1.10Å | |
| CBF | HBF | sing | 1.09Å | 1.10Å | |
| CBF | H2P | sing | 1.09Å | 1.10Å | |
| CBC | H2N | sing | 1.09Å | 1.10Å | |
| CBC | HBC | sing | 1.09Å | 1.10Å | |
| CBE | HBE | sing | 1.05Å | 1.06Å | |
| SAJ | C1 | sing | 1.76Å | 169.17Å | |
| C1 | N2 | doub | 1.31Å | 0.00Å | Aromatic |
| N2 | C7 | sing | 1.36Å | 0.00Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 0.00Å | Aromatic |
| C8 | O1 | sing | 1.35Å | 0.00Å | Aromatic |
| O1 | C1 | sing | 1.34Å | 0.00Å | Aromatic |
| C8 | C10 | doub | 1.39Å | 0.00Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 0.00Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 0.00Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 0.00Å | Aromatic |
| C13 | C7 | doub | 1.40Å | 0.00Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 0.00Å | |
| C11 | H3 | sing | 1.08Å | 0.00Å | |
| C12 | H4 | sing | 1.08Å | 0.00Å | |
| C13 | H5 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAJ | C6 | N1 | 112.8° | 120.8° |
| SAJ | C6 | C5 | 125.9° | 120.7° |
| C6 | SAJ | C1 | 101.1° | 100.0° |
| N1 | C6 | C5 | 121.1° | 118.5° |
| C6 | N1 | C2 | 118.8° | 121.3° |
| C6 | C5 | C4 | 121.5° | 117.9° |
| C6 | C5 | NAQ | 132.3° | 134.2° |
| N1 | C2 | N3 | 120.3° | 122.5° |
| N1 | C2 | H2 | 119.9° | 118.8° |
| C2 | N3 | C4 | 117.9° | 120.7° |
| N3 | C2 | H2 | 119.9° | 118.8° |
| N3 | C4 | C5 | 120.1° | 119.2° |
| N3 | C4 | NAS | 128.3° | 134.8° |
| C5 | C4 | NAS | 111.2° | 106.0° |
| C4 | C5 | NAQ | 106.1° | 107.9° |
| C4 | NAS | NAR | 107.0° | 106.6° |
| C4 | NAS | CAT | 127.9° | 126.7° |
| C5 | NAQ | NAR | 107.6° | 110.1° |
| NAQ | NAR | NAS | 107.9° | 109.4° |
| NAR | NAS | CAT | 125.0° | 126.7° |
| NAS | CAT | CAU | 113.9° | 109.5° |
| NAS | CAT | HAT | 108.4° | 109.5° |
| NAS | CAT | H2L | 108.4° | 109.5° |
| CAT | CAU | CAZ | 116.3° | 120.0° |
| CAT | CAU | CAV | 127.4° | 120.0° |
| CAU | CAT | HAT | 108.4° | 109.4° |
| CAU | CAT | H2L | 108.4° | 109.5° |
| CAZ | CAU | CAV | 116.3° | 120.0° |
| CAU | CAZ | CAY | 124.0° | 120.0° |
| CAU | CAZ | HAZ | 118.0° | 120.0° |
| CAU | CAV | CAW | 120.8° | 120.0° |
| CAU | CAV | HAV | 119.6° | 120.0° |
| CAZ | CAY | CAX | 118.6° | 120.0° |
| CAY | CAZ | HAZ | 118.0° | 120.0° |
| CAZ | CAY | HAY | 120.7° | 120.0° |
| CAY | CAX | CAW | 119.4° | 120.0° |
| CAY | CAX | CBA | 116.8° | 120.0° |
| CAX | CAY | HAY | 120.7° | 120.0° |
| CAV | CAW | CAX | 120.9° | 120.0° |
| CAW | CAV | HAV | 119.6° | 120.0° |
| CAV | CAW | HAW | 119.6° | 120.0° |
| CAW | CAX | CBA | 123.6° | 120.0° |
| CAX | CAW | HAW | 119.5° | 120.0° |
| CAX | CBA | NBB | 114.8° | 109.4° |
| CAX | CBA | H2M | 108.2° | 109.5° |
| CAX | CBA | HBA | 108.1° | 109.5° |
| CBA | NBB | CBF | 110.1° | 111.0° |
| CBA | NBB | CBC | 119.1° | 111.0° |
| NBB | CBA | H2M | 108.1° | 109.4° |
| NBB | CBA | HBA | 108.1° | 109.5° |
| CBF | NBB | CBC | 122.2° | 111.0° |
| NBB | CBF | H2O | 109.5° | 109.5° |
| NBB | CBF | HBF | 109.5° | 109.5° |
| NBB | CBF | H2P | 109.5° | 109.5° |
| NBB | CBC | CBD | 118.3° | 109.5° |
| NBB | CBC | H2N | 107.2° | 109.5° |
| NBB | CBC | HBC | 107.2° | 109.4° |
| CBC | CBD | CBE | 112.8° | 180.0° |
| CBD | CBC | H2N | 107.2° | 109.5° |
| CBD | CBC | HBC | 107.2° | 109.5° |
| CBD | CBE | HBE | 180.0° | 179.9° |
| HAT | CAT | H2L | 109.4° | 109.4° |
| H2M | CBA | HBA | 109.4° | 109.5° |
| H2O | CBF | HBF | 109.5° | 109.5° |
| H2O | CBF | H2P | 109.4° | 109.4° |
| HBF | CBF | H2P | 109.5° | 109.5° |
| H2N | CBC | HBC | 109.5° | 109.5° |
| SAJ | C1 | N2 | 90.0° | 125.0° |
| SAJ | C1 | O1 | 90.0° | 125.0° |
| C1 | N2 | C7 | 90.0° | 108.7° |
| N2 | C1 | O1 | 90.0° | 110.1° |
| N2 | C7 | C8 | 90.0° | 106.6° |
| N2 | C7 | C13 | 90.0° | 133.7° |
| C7 | C8 | O1 | 90.0° | 106.4° |
| C7 | C8 | C10 | 90.0° | 119.8° |
| C8 | C7 | C13 | 90.0° | 119.7° |
| C8 | O1 | C1 | 90.0° | 108.2° |
| O1 | C8 | C10 | 90.0° | 133.8° |
| C8 | C10 | C11 | 90.0° | 120.0° |
| C8 | C10 | H1 | 90.0° | 120.0° |
| C10 | C11 | C12 | 90.0° | 120.4° |
| C11 | C10 | H1 | 90.0° | 120.0° |
| C10 | C11 | H3 | 90.0° | 119.8° |
| C11 | C12 | C13 | 90.0° | 120.4° |
| C12 | C11 | H3 | 90.0° | 119.8° |
| C11 | C12 | H4 | 90.0° | 119.7° |
| C12 | C13 | C7 | 90.0° | 119.7° |
| C13 | C12 | H4 | 90.0° | 119.8° |
| C12 | C13 | H5 | 90.0° | 120.2° |
| C7 | C13 | H5 | 90.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAJ | C6 | N1 | C5 | 175.3° | 179.7° |
| SAJ | C6 | N1 | C2 | 178.3° | 179.9° |
| SAJ | C6 | C5 | C4 | 179.9° | 179.8° |
| SAJ | C6 | C5 | NAQ | 4.1° | 0.0° |
| C6 | SAJ | C1 | N2 | 90.0° | 180.0° |
| C6 | SAJ | C1 | O1 | 90.0° | 0.3° |
| C6 | N1 | C2 | N3 | 1.2° | 0.0° |
| N1 | C6 | C5 | C4 | 5.4° | 0.5° |
| N1 | C6 | C5 | NAQ | 178.8° | 179.7° |
| C6 | N1 | C2 | H2 | 178.8° | 179.9° |
| N1 | C6 | SAJ | C1 | 164.0° | 0.0° |
| C5 | C6 | N1 | C2 | 2.9° | 0.3° |
| C6 | C5 | C4 | N3 | 6.0° | 0.5° |
| C6 | C5 | C4 | NAQ | 176.7° | 179.8° |
| C6 | C5 | C4 | NAS | 179.6° | 179.7° |
| C6 | C5 | NAQ | NAR | 179.6° | 180.0° |
| C5 | C6 | SAJ | C1 | 11.1° | 179.7° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 1.8° | 0.0° |
| C2 | N3 | C4 | C5 | 4.1° | 0.2° |
| C2 | N3 | C4 | NAS | 176.5° | 179.9° |
| N3 | C4 | C5 | NAS | 173.6° | 179.8° |
| N3 | C4 | C5 | NAQ | 177.2° | 179.7° |
| N3 | C4 | NAS | NAR | 174.5° | 179.4° |
| N3 | C4 | NAS | CAT | 2.5° | 0.1° |
| C4 | N3 | C2 | H2 | 178.2° | 180.0° |
| C4 | C5 | NAQ | NAR | 4.2° | 0.2° |
| C5 | C4 | NAS | NAR | 1.6° | 0.4° |
| C5 | C4 | NAS | CAT | 175.4° | 179.8° |
| NAS | C4 | C5 | NAQ | 3.7° | 0.1° |
| C4 | NAS | NAR | NAQ | 1.1° | 0.5° |
| C4 | NAS | NAR | CAT | 177.1° | 179.4° |
| C4 | NAS | CAT | CAU | 177.3° | 90.0° |
| C4 | NAS | CAT | HAT | 62.1° | 150.0° |
| C4 | NAS | CAT | H2L | 56.6° | 30.0° |
| C5 | NAQ | NAR | NAS | 3.3° | 0.4° |
| NAQ | NAR | NAS | CAT | 178.2° | 179.9° |
| NAR | NAS | CAT | CAU | 0.8° | 89.3° |
| NAR | NAS | CAT | HAT | 121.5° | 30.7° |
| NAR | NAS | CAT | H2L | 119.9° | 150.7° |
| NAS | CAT | CAU | HAT | 120.7° | 120.0° |
| NAS | CAT | CAU | H2L | 120.7° | 120.1° |
| NAS | CAT | CAU | CAZ | 135.8° | 89.9° |
| NAS | CAT | CAU | CAV | 44.5° | 90.3° |
| NAS | CAT | HAT | H2L | 118.0° | 120.0° |
| CAT | CAU | CAZ | CAV | 179.7° | 179.8° |
| CAT | CAU | CAZ | CAY | 179.9° | 180.0° |
| CAT | CAU | CAV | CAW | 179.1° | 180.0° |
| CAU | CAT | HAT | H2L | 118.0° | 120.0° |
| CAT | CAU | CAZ | HAZ | 0.1° | 0.1° |
| CAT | CAU | CAV | HAV | 0.9° | 0.1° |
| CAU | CAZ | CAY | HAZ | 180.0° | 180.0° |
| CAU | CAZ | CAY | CAX | 1.3° | 0.1° |
| CAZ | CAU | CAV | CAW | 0.6° | 0.2° |
| CAZ | CAU | CAT | HAT | 15.1° | 30.1° |
| CAZ | CAU | CAT | H2L | 103.5° | 150.0° |
| CAU | CAZ | CAY | HAY | 178.7° | 180.0° |
| CAZ | CAU | CAV | HAV | 179.5° | 179.7° |
| CAV | CAU | CAZ | CAY | 0.2° | 0.2° |
| CAU | CAV | CAW | HAV | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 0.2° | 0.1° |
| CAV | CAU | CAT | HAT | 165.2° | 149.8° |
| CAV | CAU | CAT | H2L | 76.1° | 29.8° |
| CAV | CAU | CAZ | HAZ | 179.8° | 179.8° |
| CAU | CAV | CAW | HAW | 179.8° | 180.0° |
| CAZ | CAY | CAX | HAY | 180.0° | 179.9° |
| CAZ | CAY | CAX | CAW | 1.7° | 0.3° |
| CAZ | CAY | CAX | CBA | 175.9° | 179.9° |
| CAY | CAX | CAW | CAV | 0.9° | 0.3° |
| CAY | CAX | CAW | CBA | 173.8° | 179.7° |
| CAY | CAX | CBA | NBB | 62.4° | 90.0° |
| CAX | CAY | CAZ | HAZ | 178.7° | 180.0° |
| CAY | CAX | CAW | HAW | 179.1° | 179.7° |
| CAY | CAX | CBA | H2M | 176.8° | 150.1° |
| CAY | CAX | CBA | HBA | 58.4° | 30.0° |
| CAV | CAW | CAX | HAW | 180.0° | 180.0° |
| CAV | CAW | CAX | CBA | 174.7° | 179.9° |
| CAW | CAX | CBA | NBB | 123.7° | 89.7° |
| CAW | CAX | CAY | HAY | 178.3° | 179.7° |
| CAX | CAW | CAV | HAV | 179.8° | 180.0° |
| CAW | CAX | CBA | H2M | 2.9° | 30.2° |
| CAW | CAX | CBA | HBA | 115.6° | 150.3° |
| CAX | CBA | NBB | H2M | 120.8° | 120.0° |
| CAX | CBA | NBB | HBA | 120.8° | 120.0° |
| CAX | CBA | NBB | CBF | 82.0° | 66.0° |
| CAX | CBA | NBB | CBC | 129.5° | 170.0° |
| CBA | CAX | CAY | HAY | 4.1° | 0.0° |
| CBA | CAX | CAW | HAW | 5.2° | 0.0° |
| CAX | CBA | H2M | HBA | 117.6° | 120.0° |
| CBA | NBB | CBF | CBC | 147.4° | 124.0° |
| CBA | NBB | CBC | CBD | 154.3° | 170.0° |
| NBB | CBA | H2M | HBA | 117.6° | 120.0° |
| CBA | NBB | CBF | H2O | 180.0° | 60.0° |
| CBA | NBB | CBF | HBF | 60.0° | 180.0° |
| CBA | NBB | CBF | H2P | 60.0° | 60.0° |
| CBA | NBB | CBC | H2N | 33.1° | 70.0° |
| CBA | NBB | CBC | HBC | 84.4° | 50.0° |
| CBF | NBB | CBC | CBD | 9.7° | 66.0° |
| CBF | NBB | CBA | H2M | 38.8° | 53.9° |
| CBF | NBB | CBA | HBA | 157.2° | 174.0° |
| NBB | CBF | H2O | HBF | 120.0° | 120.0° |
| NBB | CBF | H2O | H2P | 120.0° | 120.0° |
| NBB | CBF | HBF | H2P | 120.0° | 120.0° |
| CBF | NBB | CBC | H2N | 111.5° | 54.0° |
| CBF | NBB | CBC | HBC | 131.0° | 174.0° |
| NBB | CBC | CBD | H2N | 121.3° | 120.1° |
| NBB | CBC | CBD | HBC | 121.2° | 120.0° |
| NBB | CBC | CBD | CBE | 163.1° | 128.7° |
| CBC | NBB | CBA | H2M | 109.7° | 70.0° |
| CBC | NBB | CBA | HBA | 8.7° | 50.0° |
| CBC | NBB | CBF | H2O | 32.6° | 64.0° |
| CBC | NBB | CBF | HBF | 152.7° | 56.0° |
| CBC | NBB | CBF | H2P | 87.3° | 176.1° |
| NBB | CBC | H2N | HBC | 116.0° | 120.0° |
| CBD | CBC | H2N | HBC | 116.0° | 120.0° |
| CBC | CBD | CBE | HBE | 78.6° | 119.6° |
| CBE | CBD | CBC | H2N | 41.9° | 8.6° |
| CBE | CBD | CBC | HBC | 75.7° | 111.4° |
| HAZ | CAZ | CAY | HAY | 1.3° | 0.1° |
| HAV | CAV | CAW | HAW | 0.2° | 0.1° |
| H2O | CBF | HBF | H2P | 120.0° | 120.0° |
| SAJ | C1 | N2 | O1 | 90.0° | 179.8° |
| SAJ | C1 | N2 | C7 | 90.0° | 180.0° |
| SAJ | C1 | O1 | C8 | 90.0° | 179.9° |
| C1 | N2 | C7 | C8 | 90.0° | 0.0° |
| N2 | C1 | O1 | C8 | 90.0° | 0.4° |
| C1 | N2 | C7 | C13 | 90.0° | 180.0° |
| N2 | C7 | C8 | C13 | 90.0° | 180.0° |
| N2 | C7 | C8 | O1 | 90.0° | 0.3° |
| C7 | N2 | C1 | O1 | 90.0° | 0.2° |
| N2 | C7 | C8 | C10 | 90.0° | 180.0° |
| N2 | C7 | C13 | C12 | 90.0° | 179.9° |
| N2 | C7 | C13 | H5 | 90.0° | 0.0° |
| C7 | C8 | O1 | C10 | 90.0° | 179.7° |
| C7 | C8 | O1 | C1 | 90.0° | 0.4° |
| C7 | C8 | C10 | C11 | 90.0° | 0.1° |
| C8 | C7 | C13 | C12 | 90.0° | 0.0° |
| C7 | C8 | C10 | H1 | 90.0° | 179.9° |
| C8 | C7 | C13 | H5 | 90.0° | 179.9° |
| O1 | C8 | C10 | C11 | 90.0° | 179.7° |
| O1 | C8 | C7 | C13 | 90.0° | 179.8° |
| O1 | C8 | C10 | H1 | 90.0° | 0.3° |
| C1 | O1 | C8 | C10 | 90.0° | 179.9° |
| C8 | C10 | C11 | H1 | 90.0° | 180.0° |
| C8 | C10 | C11 | C12 | 90.0° | 0.1° |
| C10 | C8 | C7 | C13 | 90.0° | 0.0° |
| C8 | C10 | C11 | H3 | 90.0° | 180.0° |
| C10 | C11 | C12 | H3 | 90.0° | 180.0° |
| C10 | C11 | C12 | C13 | 90.0° | 0.0° |
| C10 | C11 | C12 | H4 | 90.0° | 180.0° |
| C11 | C12 | C13 | H4 | 90.0° | 180.0° |
| C11 | C12 | C13 | C7 | 90.0° | 0.0° |
| C12 | C11 | C10 | H1 | 90.0° | 180.0° |
| C11 | C12 | C13 | H5 | 90.0° | 179.9° |
| C12 | C13 | C7 | H5 | 90.0° | 179.9° |
| C13 | C12 | C11 | H3 | 90.0° | 180.0° |
| C7 | C13 | C12 | H4 | 90.0° | 180.0° |
| H1 | C10 | C11 | H3 | 90.0° | 0.0° |
| H3 | C11 | C12 | H4 | 90.0° | 0.0° |
| H4 | C12 | C13 | H5 | 90.0° | 0.1° |
