A1I80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C02 | C03 | sing | 1.53Å | 1.60Å | |
| C03 | C19 | sing | 1.53Å | 1.56Å | |
| C03 | N04 | sing | 1.46Å | 1.48Å | |
| N05 | N04 | sing | 1.29Å | 1.43Å | Aromatic |
| N05 | N06 | doub | 1.29Å | 1.29Å | Aromatic |
| N04 | C08 | sing | 1.35Å | 1.44Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.47Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.42Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.44Å | |
| C16 | C15 | sing | 1.46Å | 1.47Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.42Å | Aromatic |
| C09 | C15 | doub | 1.41Å | 1.46Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.40Å | Aromatic |
| CL11 | C10 | sing | 1.74Å | 1.79Å | |
| C10 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | N18 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | N13 | doub | 1.33Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.8° | 109.5° |
| O01 | C02 | H2 | 109.7° | 109.4° |
| O01 | C02 | H3 | 109.7° | 109.5° |
| C02 | O01 | H12 | 109.5° | 114.0° |
| C02 | C03 | C19 | 112.3° | 109.5° |
| C02 | C03 | N04 | 112.4° | 109.5° |
| C03 | C02 | H2 | 109.6° | 109.4° |
| C03 | C02 | H3 | 109.7° | 109.5° |
| C02 | C03 | H4 | 107.7° | 109.4° |
| C19 | C03 | N04 | 106.8° | 109.4° |
| C19 | C03 | H4 | 108.2° | 109.5° |
| C03 | C19 | H8 | 109.5° | 109.4° |
| C03 | C19 | H9 | 109.5° | 109.4° |
| C03 | C19 | H10 | 109.5° | 109.5° |
| C03 | N04 | N05 | 124.0° | 125.7° |
| C03 | N04 | C08 | 130.1° | 125.8° |
| N04 | C03 | H4 | 109.3° | 109.5° |
| N04 | N05 | N06 | 109.9° | 110.5° |
| N05 | N04 | C08 | 105.8° | 108.5° |
| N05 | N06 | C07 | 112.0° | 108.8° |
| N04 | C08 | C07 | 108.8° | 106.0° |
| N04 | C08 | H5 | 125.6° | 126.9° |
| N06 | C07 | C08 | 103.4° | 106.2° |
| N06 | C07 | C09 | 124.2° | 126.9° |
| C08 | C07 | C09 | 132.4° | 126.9° |
| C07 | C08 | H5 | 125.6° | 127.1° |
| C07 | C09 | C15 | 125.7° | 121.1° |
| C07 | C09 | C10 | 120.6° | 121.1° |
| C15 | C16 | C17 | 106.3° | 106.9° |
| C16 | C15 | C09 | 132.3° | 134.3° |
| C16 | C15 | C14 | 107.5° | 106.3° |
| C15 | C16 | H7 | 126.9° | 126.5° |
| C16 | C17 | N18 | 107.8° | 109.9° |
| C16 | C17 | H1 | 126.1° | 125.0° |
| C17 | C16 | H7 | 126.9° | 126.6° |
| C15 | C09 | C10 | 113.6° | 117.8° |
| C09 | C15 | C14 | 120.2° | 119.4° |
| C09 | C10 | CL11 | 118.5° | 120.4° |
| C09 | C10 | C12 | 124.4° | 119.2° |
| C15 | C14 | N18 | 108.0° | 107.0° |
| C15 | C14 | N13 | 123.0° | 119.9° |
| C17 | N18 | C14 | 110.4° | 110.0° |
| N18 | C17 | H1 | 126.1° | 125.1° |
| C17 | N18 | H11 | 124.8° | 125.0° |
| CL11 | C10 | C12 | 117.2° | 120.4° |
| C10 | C12 | N13 | 120.6° | 121.7° |
| C10 | C12 | H6 | 119.7° | 119.1° |
| N18 | C14 | N13 | 129.0° | 133.1° |
| C14 | N18 | H11 | 124.8° | 125.1° |
| C14 | N13 | C12 | 118.2° | 122.0° |
| N13 | C12 | H6 | 119.7° | 119.2° |
| H2 | C02 | H3 | 109.4° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H2 | 119.9° | 119.9° |
| O01 | C02 | C03 | H3 | 119.9° | 120.1° |
| O01 | C02 | C03 | C19 | 98.0° | 65.0° |
| O01 | C02 | C03 | N04 | 22.5° | 175.1° |
| O01 | C02 | H2 | H3 | 120.3° | 120.1° |
| O01 | C02 | C03 | H4 | 142.9° | 55.0° |
| C02 | C03 | C19 | N04 | 123.7° | 120.0° |
| C02 | C03 | C19 | H4 | 118.8° | 120.0° |
| C02 | C03 | N04 | H4 | 119.5° | 120.0° |
| C02 | C03 | N04 | N05 | 74.9° | 95.0° |
| C02 | C03 | N04 | C08 | 107.3° | 85.0° |
| C03 | C02 | H2 | H3 | 120.3° | 120.0° |
| C02 | C03 | C19 | H8 | 180.0° | 60.1° |
| C02 | C03 | C19 | H9 | 60.0° | 180.0° |
| C02 | C03 | C19 | H10 | 60.0° | 60.0° |
| C03 | C02 | O01 | H12 | 180.0° | 180.0° |
| C19 | C03 | N04 | H4 | 116.8° | 120.0° |
| C19 | C03 | N04 | N05 | 161.4° | 145.0° |
| C19 | C03 | N04 | C08 | 16.3° | 35.0° |
| C19 | C03 | C02 | H2 | 21.9° | 55.0° |
| C19 | C03 | C02 | H3 | 142.0° | 174.9° |
| C03 | C19 | H8 | H9 | 120.0° | 119.9° |
| C03 | C19 | H8 | H10 | 120.0° | 120.1° |
| C03 | C19 | H9 | H10 | 120.0° | 120.0° |
| C03 | N04 | N05 | C08 | 178.2° | 180.0° |
| C03 | N04 | N05 | N06 | 178.0° | 179.7° |
| C03 | N04 | C08 | C07 | 177.9° | 180.0° |
| N04 | C03 | C02 | H2 | 142.4° | 65.0° |
| N04 | C03 | C02 | H3 | 97.5° | 55.0° |
| C03 | N04 | C08 | H5 | 2.1° | 0.0° |
| N04 | C03 | C19 | H8 | 56.3° | 180.0° |
| N04 | C03 | C19 | H9 | 63.7° | 60.1° |
| N04 | C03 | C19 | H10 | 176.3° | 59.9° |
| N04 | N05 | N06 | C07 | 0.2° | 0.4° |
| N05 | N04 | C08 | C07 | 0.2° | 0.0° |
| N05 | N04 | C03 | H4 | 44.6° | 24.9° |
| N05 | N04 | C08 | H5 | 179.8° | 180.0° |
| N06 | N05 | N04 | C08 | 0.2° | 0.3° |
| N05 | N06 | C07 | C08 | 0.1° | 0.4° |
| N05 | N06 | C07 | C09 | 179.2° | 179.9° |
| N04 | C08 | C07 | N06 | 0.0° | 0.2° |
| N04 | C08 | C07 | H5 | 180.0° | 180.0° |
| N04 | C08 | C07 | C09 | 179.2° | 179.9° |
| C08 | N04 | C03 | H4 | 133.2° | 155.0° |
| N06 | C07 | C08 | C09 | 179.2° | 179.7° |
| N06 | C07 | C09 | C15 | 132.3° | 133.4° |
| N06 | C07 | C09 | C10 | 45.2° | 46.5° |
| N06 | C07 | C08 | H5 | 179.9° | 179.7° |
| C08 | C07 | C09 | C15 | 46.7° | 46.9° |
| C08 | C07 | C09 | C10 | 135.7° | 133.1° |
| C07 | C09 | C15 | C16 | 2.0° | 0.0° |
| C07 | C09 | C15 | C10 | 177.7° | 179.9° |
| C07 | C09 | C15 | C14 | 178.7° | 180.0° |
| C07 | C09 | C10 | CL11 | 2.2° | 0.3° |
| C07 | C09 | C10 | C12 | 178.8° | 180.0° |
| C09 | C07 | C08 | H5 | 0.8° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C16 | C15 | C09 | C14 | 179.3° | 180.0° |
| C16 | C15 | C09 | C10 | 179.7° | 179.9° |
| C15 | C16 | C17 | N18 | 0.7° | 0.0° |
| C16 | C15 | C14 | N18 | 0.3° | 0.1° |
| C16 | C15 | C14 | N13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H1 | 179.3° | 179.9° |
| C17 | C16 | C15 | C09 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C16 | C17 | N18 | H1 | 180.0° | 179.9° |
| C16 | C17 | N18 | C14 | 0.5° | 0.0° |
| C16 | C17 | N18 | H11 | 179.5° | 180.0° |
| C15 | C09 | C10 | CL11 | 179.9° | 179.7° |
| C15 | C09 | C10 | C12 | 0.9° | 0.0° |
| C09 | C15 | C14 | N18 | 179.8° | 180.0° |
| C09 | C15 | C14 | N13 | 0.7° | 0.0° |
| C09 | C15 | C16 | H7 | 0.0° | 0.0° |
| C10 | C09 | C15 | C14 | 1.0° | 0.0° |
| C09 | C10 | CL11 | C12 | 179.1° | 179.7° |
| C09 | C10 | C12 | N13 | 0.6° | 0.0° |
| C09 | C10 | C12 | H6 | 179.4° | 180.0° |
| C15 | C14 | N18 | C17 | 0.1° | 0.1° |
| C15 | C14 | N18 | N13 | 179.4° | 179.9° |
| C15 | C14 | N13 | C12 | 0.3° | 0.1° |
| C14 | C15 | C16 | H7 | 179.4° | 179.9° |
| C15 | C14 | N18 | H11 | 179.9° | 180.0° |
| C17 | N18 | C14 | H11 | 180.0° | 180.0° |
| C17 | N18 | C14 | N13 | 179.4° | 180.0° |
| N18 | C17 | C16 | H7 | 179.3° | 180.0° |
| CL11 | C10 | C12 | N13 | 179.6° | 179.7° |
| CL11 | C10 | C12 | H6 | 0.4° | 0.3° |
| C10 | C12 | N13 | C14 | 0.2° | 0.1° |
| C10 | C12 | N13 | H6 | 180.0° | 180.0° |
| N18 | C14 | N13 | C12 | 179.7° | 180.0° |
| C14 | N18 | C17 | H1 | 179.5° | 179.9° |
| C14 | N13 | C12 | H6 | 179.8° | 180.0° |
| N13 | C14 | N18 | H11 | 0.7° | 0.0° |
| H1 | C17 | C16 | H7 | 0.7° | 0.0° |
| H1 | C17 | N18 | H11 | 0.5° | 0.1° |
| H2 | C02 | C03 | H4 | 97.2° | 175.0° |
| H2 | C02 | O01 | H12 | 60.1° | 60.1° |
| H3 | C02 | C03 | H4 | 23.0° | 65.0° |
| H3 | C02 | O01 | H12 | 60.1° | 60.0° |
| H4 | C03 | C19 | H8 | 61.2° | 59.9° |
| H4 | C03 | C19 | H9 | 178.8° | 60.0° |
| H4 | C03 | C19 | H10 | 58.8° | 180.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.1° |
