A1AS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.73Å | |
| C19 | C17 | doub | 1.38Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | F16 | sing | 1.35Å | 1.40Å | |
| C15 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.40Å | 1.45Å | |
| N12 | C10 | sing | 1.35Å | 1.46Å | |
| C10 | O11 | doub | 1.21Å | 1.24Å | |
| C10 | C09 | sing | 1.51Å | 1.59Å | |
| C09 | C21 | sing | 1.53Å | 1.46Å | |
| C09 | C08 | sing | 1.53Å | 1.60Å | |
| C21 | C22 | sing | 1.53Å | 1.46Å | |
| C08 | N07 | sing | 1.47Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| N07 | C23 | sing | 1.47Å | 1.48Å | |
| N07 | C06 | sing | 1.35Å | 1.51Å | |
| CD | C06 | sing | 1.51Å | 1.57Å | |
| CD | NE | sing | 1.47Å | 1.49Å | |
| C06 | O24 | doub | 1.21Å | 1.27Å | |
| NE | CZ | sing | 1.37Å | 1.45Å | |
| NH2 | CZ | doub | 1.30Å | 1.24Å | |
| CZ | NH1 | sing | 1.37Å | 1.24Å | |
| CD | H1 | sing | 1.09Å | 1.10Å | |
| CD | H2 | sing | 1.09Å | 1.10Å | |
| NE | H3 | sing | 0.97Å | 1.00Å | |
| NH1 | H4 | sing | 0.97Å | 1.00Å | |
| NH1 | H5 | sing | 0.97Å | 1.00Å | |
| NH2 | H6 | sing | 0.97Å | 1.00Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| N12 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C19 | 119.9° | 120.0° |
| CL1 | C17 | C15 | 120.2° | 120.0° |
| C17 | C19 | C20 | 119.5° | 120.1° |
| C19 | C17 | C15 | 119.9° | 120.1° |
| C17 | C19 | H11 | 120.3° | 120.0° |
| C19 | C20 | C13 | 121.3° | 120.0° |
| C20 | C19 | H11 | 120.3° | 120.0° |
| C19 | C20 | H12 | 119.4° | 120.0° |
| C17 | C15 | F16 | 117.7° | 120.0° |
| C17 | C15 | C14 | 120.8° | 120.0° |
| C20 | C13 | C14 | 119.4° | 119.9° |
| C20 | C13 | N12 | 115.4° | 120.0° |
| C13 | C20 | H12 | 119.3° | 120.0° |
| F16 | C15 | C14 | 121.5° | 120.0° |
| C15 | C14 | C13 | 118.9° | 119.9° |
| C15 | C14 | H10 | 120.5° | 120.0° |
| C14 | C13 | N12 | 124.8° | 120.0° |
| C13 | C14 | H10 | 120.5° | 120.1° |
| C13 | N12 | C10 | 126.8° | 120.0° |
| C13 | N12 | H19 | 116.6° | 120.0° |
| N12 | C10 | O11 | 122.2° | 120.0° |
| N12 | C10 | C09 | 113.4° | 120.0° |
| C10 | N12 | H19 | 116.6° | 120.0° |
| O11 | C10 | C09 | 123.9° | 120.0° |
| C10 | C09 | C21 | 129.2° | 109.5° |
| C10 | C09 | C08 | 102.7° | 109.5° |
| C10 | C09 | H9 | 103.1° | 109.5° |
| C21 | C09 | C08 | 111.7° | 109.3° |
| C09 | C21 | C22 | 121.1° | 109.6° |
| C21 | C09 | H9 | 104.2° | 109.5° |
| C09 | C21 | H13 | 106.5° | 109.5° |
| C09 | C21 | H14 | 106.5° | 109.5° |
| C09 | C08 | N07 | 109.6° | 108.7° |
| C09 | C08 | H7 | 109.5° | 109.6° |
| C09 | C08 | H8 | 109.4° | 109.7° |
| C08 | C09 | H9 | 103.0° | 109.5° |
| C21 | C22 | C23 | 108.1° | 109.3° |
| C22 | C21 | H13 | 106.5° | 109.4° |
| C22 | C21 | H14 | 106.5° | 109.4° |
| C21 | C22 | H15 | 109.8° | 109.5° |
| C21 | C22 | H16 | 109.8° | 109.6° |
| C08 | N07 | C23 | 107.2° | 118.7° |
| C08 | N07 | C06 | 128.8° | 120.6° |
| N07 | C08 | H7 | 109.5° | 109.6° |
| N07 | C08 | H8 | 109.4° | 109.6° |
| C22 | C23 | N07 | 91.3° | 108.8° |
| C23 | C22 | H15 | 109.8° | 109.5° |
| C23 | C22 | H16 | 109.8° | 109.5° |
| C22 | C23 | H17 | 113.8° | 109.6° |
| C22 | C23 | H18 | 113.8° | 109.6° |
| C23 | N07 | C06 | 123.4° | 120.6° |
| N07 | C23 | H17 | 113.8° | 109.6° |
| N07 | C23 | H18 | 113.8° | 109.7° |
| N07 | C06 | CD | 121.1° | 120.0° |
| N07 | C06 | O24 | 119.2° | 120.0° |
| C06 | CD | NE | 107.0° | 109.5° |
| CD | C06 | O24 | 119.6° | 120.0° |
| C06 | CD | H1 | 110.1° | 109.5° |
| C06 | CD | H2 | 110.1° | 109.5° |
| CD | NE | CZ | 117.7° | 120.0° |
| NE | CD | H1 | 110.1° | 109.5° |
| NE | CD | H2 | 110.1° | 109.4° |
| CD | NE | H3 | 121.1° | 120.0° |
| NE | CZ | NH2 | 121.8° | 120.0° |
| NE | CZ | NH1 | 118.3° | 120.0° |
| CZ | NE | H3 | 121.2° | 120.0° |
| NH2 | CZ | NH1 | 119.9° | 120.0° |
| CZ | NH2 | H6 | 112.0° | 120.0° |
| CZ | NH1 | H4 | 120.0° | 120.0° |
| CZ | NH1 | H5 | 120.0° | 120.0° |
| H1 | CD | H2 | 109.4° | 109.5° |
| H4 | NH1 | H5 | 120.0° | 120.0° |
| H7 | C08 | H8 | 109.5° | 109.6° |
| H13 | C21 | H14 | 109.4° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H17 | C23 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C19 | C15 | 180.0° | 180.0° |
| CL1 | C17 | C19 | C20 | 179.7° | 179.7° |
| CL1 | C17 | C15 | F16 | 0.5° | 0.1° |
| CL1 | C17 | C15 | C14 | 179.7° | 180.0° |
| CL1 | C17 | C19 | H11 | 0.3° | 0.0° |
| C17 | C19 | C20 | H11 | 180.0° | 179.7° |
| C17 | C19 | C20 | C13 | 2.6° | 0.7° |
| C19 | C17 | C15 | F16 | 179.5° | 179.9° |
| C19 | C17 | C15 | C14 | 0.3° | 0.0° |
| C17 | C19 | C20 | H12 | 177.4° | 180.0° |
| C20 | C19 | C17 | C15 | 0.3° | 0.3° |
| C19 | C20 | C13 | H12 | 180.0° | 179.3° |
| C19 | C20 | C13 | C14 | 5.0° | 0.6° |
| C19 | C20 | C13 | N12 | 178.5° | 179.7° |
| C17 | C15 | F16 | C14 | 179.8° | 179.9° |
| C17 | C15 | C14 | C13 | 2.6° | 0.1° |
| C17 | C15 | C14 | H10 | 177.4° | 180.0° |
| C15 | C17 | C19 | H11 | 179.7° | 180.0° |
| C20 | C13 | C14 | C15 | 4.8° | 0.3° |
| C20 | C13 | C14 | N12 | 172.9° | 179.7° |
| C20 | C13 | N12 | C10 | 175.2° | 145.2° |
| C20 | C13 | C14 | H10 | 175.2° | 179.7° |
| C13 | C20 | C19 | H11 | 177.4° | 179.7° |
| C20 | C13 | N12 | H19 | 4.8° | 34.7° |
| F16 | C15 | C14 | C13 | 177.2° | 179.9° |
| F16 | C15 | C14 | H10 | 2.8° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 177.7° | 179.9° |
| C14 | C13 | N12 | C10 | 2.0° | 35.1° |
| C14 | C13 | C20 | H12 | 175.0° | 180.0° |
| C14 | C13 | N12 | H19 | 177.9° | 144.9° |
| C13 | N12 | C10 | H19 | 180.0° | 179.9° |
| C13 | N12 | C10 | O11 | 1.6° | 4.6° |
| C13 | N12 | C10 | C09 | 173.9° | 175.0° |
| N12 | C13 | C14 | H10 | 2.3° | 0.0° |
| N12 | C13 | C20 | H12 | 1.5° | 0.4° |
| N12 | C10 | O11 | C09 | 171.4° | 179.7° |
| N12 | C10 | C09 | C21 | 90.9° | 179.7° |
| N12 | C10 | C09 | C08 | 136.8° | 59.9° |
| N12 | C10 | C09 | H9 | 30.0° | 60.2° |
| O11 | C10 | C09 | C21 | 97.0° | 0.1° |
| O11 | C10 | C09 | C08 | 35.3° | 119.8° |
| O11 | C10 | C09 | H9 | 142.1° | 120.1° |
| O11 | C10 | N12 | H19 | 178.4° | 175.4° |
| C10 | C09 | C21 | C08 | 129.0° | 120.0° |
| C10 | C09 | C21 | H9 | 120.5° | 120.1° |
| C10 | C09 | C08 | H9 | 106.9° | 120.1° |
| C10 | C09 | C21 | C22 | 111.4° | 178.7° |
| C10 | C09 | C08 | N07 | 135.8° | 174.6° |
| C10 | C09 | C08 | H7 | 15.8° | 54.8° |
| C10 | C09 | C08 | H8 | 104.2° | 65.6° |
| C10 | C09 | C21 | H13 | 126.9° | 58.6° |
| C10 | C09 | C21 | H14 | 10.2° | 61.3° |
| C09 | C10 | N12 | H19 | 6.1° | 4.9° |
| C21 | C09 | C08 | H9 | 111.3° | 120.0° |
| C09 | C21 | C22 | H13 | 121.7° | 120.1° |
| C09 | C21 | C22 | H14 | 121.6° | 120.0° |
| C21 | C09 | C08 | N07 | 6.0° | 54.6° |
| C09 | C21 | C22 | C23 | 25.2° | 61.4° |
| C21 | C09 | C08 | H7 | 126.1° | 65.2° |
| C21 | C09 | C08 | H8 | 114.0° | 174.4° |
| C09 | C21 | H13 | H14 | 114.8° | 120.0° |
| C09 | C21 | C22 | H15 | 94.6° | 58.6° |
| C09 | C21 | C22 | H16 | 145.0° | 178.6° |
| C08 | C09 | C21 | C22 | 17.6° | 61.4° |
| C09 | C08 | N07 | H7 | 120.0° | 119.8° |
| C09 | C08 | N07 | H8 | 120.0° | 119.9° |
| C09 | C08 | N07 | C23 | 49.5° | 53.6° |
| C09 | C08 | N07 | C06 | 121.9° | 126.4° |
| C09 | C08 | H7 | H8 | 119.9° | 120.5° |
| C08 | C09 | C21 | H13 | 104.0° | 178.6° |
| C08 | C09 | C21 | H14 | 139.2° | 58.7° |
| C21 | C22 | C23 | H15 | 119.8° | 120.0° |
| C21 | C22 | C23 | H16 | 119.8° | 120.0° |
| C21 | C22 | C23 | N07 | 74.7° | 54.6° |
| C22 | C21 | C09 | H9 | 128.1° | 58.6° |
| C22 | C21 | H13 | H14 | 114.7° | 119.9° |
| C21 | C22 | H15 | H16 | 120.7° | 120.1° |
| C21 | C22 | C23 | H17 | 168.5° | 174.4° |
| C21 | C22 | C23 | H18 | 42.1° | 65.3° |
| C08 | N07 | C23 | C22 | 89.9° | 53.6° |
| C08 | N07 | C23 | C06 | 172.0° | 180.0° |
| C08 | N07 | C06 | CD | 6.5° | 179.9° |
| C08 | N07 | C06 | O24 | 174.7° | 0.0° |
| N07 | C08 | H7 | H8 | 119.9° | 120.3° |
| N07 | C08 | C09 | H9 | 117.3° | 65.3° |
| C08 | N07 | C23 | H17 | 153.3° | 173.4° |
| C08 | N07 | C23 | H18 | 26.9° | 66.2° |
| C22 | C23 | N07 | H17 | 116.8° | 119.8° |
| C22 | C23 | N07 | H18 | 116.8° | 119.9° |
| C22 | C23 | N07 | C06 | 82.0° | 126.4° |
| C23 | C22 | C21 | H13 | 146.9° | 178.6° |
| C23 | C22 | C21 | H14 | 96.4° | 58.7° |
| C23 | C22 | H15 | H16 | 120.6° | 120.0° |
| C22 | C23 | H17 | H18 | 128.6° | 120.3° |
| C23 | N07 | C06 | CD | 176.6° | 0.1° |
| C23 | N07 | C06 | O24 | 4.6° | 180.0° |
| C23 | N07 | C08 | H7 | 70.6° | 66.1° |
| C23 | N07 | C08 | H8 | 169.5° | 173.5° |
| N07 | C23 | C22 | H15 | 45.1° | 65.3° |
| N07 | C23 | C22 | H16 | 165.5° | 174.7° |
| N07 | C23 | H17 | H18 | 128.6° | 120.4° |
| N07 | C06 | CD | O24 | 178.8° | 179.9° |
| N07 | C06 | CD | NE | 140.4° | 180.0° |
| N07 | C06 | CD | H1 | 20.8° | 60.0° |
| N07 | C06 | CD | H2 | 100.0° | 60.0° |
| C06 | N07 | C08 | H7 | 118.0° | 113.9° |
| C06 | N07 | C08 | H8 | 1.9° | 6.5° |
| C06 | N07 | C23 | H17 | 34.8° | 6.6° |
| C06 | N07 | C23 | H18 | 161.1° | 113.8° |
| C06 | CD | NE | H1 | 119.6° | 120.1° |
| C06 | CD | NE | H2 | 119.6° | 120.0° |
| C06 | CD | NE | CZ | 72.8° | 180.0° |
| C06 | CD | H1 | H2 | 121.1° | 120.0° |
| C06 | CD | NE | H3 | 107.2° | 0.0° |
| NE | CD | C06 | O24 | 38.4° | 0.0° |
| CD | NE | CZ | H3 | 180.0° | 180.0° |
| CD | NE | CZ | NH2 | 1.7° | 0.0° |
| CD | NE | CZ | NH1 | 178.3° | 180.0° |
| NE | CD | H1 | H2 | 121.2° | 119.9° |
| O24 | C06 | CD | H1 | 158.0° | 120.0° |
| O24 | C06 | CD | H2 | 81.3° | 120.0° |
| NE | CZ | NH2 | NH1 | 179.9° | 180.0° |
| CZ | NE | CD | H1 | 167.6° | 60.0° |
| CZ | NE | CD | H2 | 46.8° | 60.0° |
| NE | CZ | NH1 | H4 | 179.9° | 0.0° |
| NE | CZ | NH1 | H5 | 0.1° | 179.9° |
| NE | CZ | NH2 | H6 | 179.9° | 180.0° |
| NH2 | CZ | NE | H3 | 178.3° | 180.0° |
| NH2 | CZ | NH1 | H4 | 0.0° | 180.0° |
| NH2 | CZ | NH1 | H5 | 180.0° | 0.0° |
| NH1 | CZ | NE | H3 | 1.7° | 0.0° |
| CZ | NH1 | H4 | H5 | 180.0° | 179.9° |
| NH1 | CZ | NH2 | H6 | 0.0° | 0.0° |
| H1 | CD | NE | H3 | 12.4° | 120.0° |
| H2 | CD | NE | H3 | 133.2° | 120.0° |
| H7 | C08 | C09 | H9 | 122.7° | 174.9° |
| H8 | C08 | C09 | H9 | 2.7° | 54.5° |
| H9 | C09 | C21 | H13 | 6.4° | 61.4° |
| H9 | C09 | C21 | H14 | 110.3° | 178.6° |
| H11 | C19 | C20 | H12 | 2.6° | 0.3° |
| H13 | C21 | C22 | H15 | 27.1° | 61.4° |
| H13 | C21 | C22 | H16 | 93.3° | 58.6° |
| H14 | C21 | C22 | H15 | 143.8° | 178.7° |
| H14 | C21 | C22 | H16 | 23.4° | 61.3° |
| H15 | C22 | C23 | H17 | 71.7° | 54.4° |
| H15 | C22 | C23 | H18 | 162.0° | 174.7° |
| H16 | C22 | C23 | H17 | 48.7° | 65.6° |
| H16 | C22 | C23 | H18 | 77.6° | 54.7° |
