A1AFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | N05 | sing | 1.46Å | 1.46Å | |
| O02 | C17 | doub | 1.21Å | 1.23Å | |
| N05 | C17 | sing | 1.35Å | 1.40Å | |
| N05 | C23 | sing | 1.46Å | 1.46Å | |
| C17 | C09 | sing | 1.51Å | 1.50Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C14 | sing | 1.50Å | 1.49Å | |
| C10 | N03 | sing | 1.47Å | 1.47Å | |
| C14 | C07 | doub | 1.32Å | 1.34Å | |
| C19 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C12 | sing | 1.48Å | 1.48Å | |
| C07 | C06 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | doub | 1.42Å | 1.40Å | Aromatic |
| N03 | C06 | sing | 1.46Å | 1.49Å | |
| N03 | C16 | sing | 1.47Å | 1.47Å | |
| C06 | C08 | sing | 1.53Å | 1.57Å | |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.46Å | 1.40Å | Aromatic |
| C15 | N04 | sing | 1.36Å | 1.37Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C18 | doub | 1.33Å | 1.37Å | Aromatic |
| N04 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | BR01 | sing | 1.89Å | 1.88Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| N04 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C22 | N05 | 111.0° | 109.5° |
| C24 | C22 | H14 | 109.1° | 109.5° |
| C24 | C22 | H15 | 109.1° | 109.5° |
| C22 | C24 | H18 | 109.5° | 109.4° |
| C22 | C24 | H19 | 109.5° | 109.5° |
| C22 | C24 | H20 | 109.4° | 109.5° |
| C22 | N05 | C17 | 119.0° | 120.0° |
| C22 | N05 | C23 | 115.3° | 120.0° |
| N05 | C22 | H14 | 109.1° | 109.5° |
| N05 | C22 | H15 | 109.1° | 109.4° |
| O02 | C17 | N05 | 121.4° | 120.0° |
| O02 | C17 | C09 | 116.9° | 120.0° |
| C17 | N05 | C23 | 125.7° | 120.0° |
| N05 | C17 | C09 | 121.7° | 120.0° |
| N05 | C23 | C25 | 110.0° | 109.4° |
| N05 | C23 | H16 | 109.3° | 109.5° |
| N05 | C23 | H17 | 109.3° | 109.5° |
| C17 | C09 | C10 | 109.0° | 109.7° |
| C17 | C09 | C14 | 106.0° | 109.7° |
| C17 | C09 | H6 | 109.8° | 109.7° |
| C25 | C23 | H16 | 109.3° | 109.4° |
| C25 | C23 | H17 | 109.3° | 109.5° |
| C23 | C25 | H21 | 109.5° | 109.5° |
| C23 | C25 | H22 | 109.4° | 109.5° |
| C23 | C25 | H23 | 109.5° | 109.5° |
| C10 | C09 | C14 | 112.7° | 108.4° |
| C09 | C10 | N03 | 111.2° | 108.5° |
| C09 | C10 | H1 | 109.1° | 109.6° |
| C09 | C10 | H2 | 109.0° | 109.8° |
| C10 | C09 | H6 | 109.4° | 109.7° |
| C09 | C14 | C07 | 121.7° | 121.8° |
| C14 | C09 | H6 | 109.9° | 109.7° |
| C09 | C14 | H7 | 119.1° | 119.1° |
| C10 | N03 | C06 | 111.8° | 113.0° |
| C10 | N03 | C16 | 109.4° | 111.0° |
| N03 | C10 | H1 | 109.0° | 109.7° |
| N03 | C10 | H2 | 109.1° | 109.6° |
| C14 | C07 | C12 | 121.2° | 119.2° |
| C14 | C07 | C06 | 121.4° | 123.0° |
| C07 | C14 | H7 | 119.1° | 119.1° |
| C21 | C19 | C12 | 120.7° | 119.8° |
| C19 | C21 | C20 | 121.9° | 124.2° |
| C21 | C19 | H11 | 119.6° | 120.1° |
| C19 | C21 | H13 | 119.0° | 117.9° |
| C19 | C12 | C07 | 129.4° | 130.2° |
| C19 | C12 | C13 | 116.9° | 115.6° |
| C12 | C19 | H11 | 119.7° | 120.0° |
| C21 | C20 | C15 | 116.6° | 117.5° |
| C21 | C20 | H12 | 121.7° | 121.2° |
| C20 | C21 | H13 | 119.0° | 117.9° |
| C12 | C07 | C06 | 117.4° | 117.8° |
| C07 | C12 | C13 | 113.7° | 114.2° |
| C07 | C06 | N03 | 113.9° | 112.9° |
| C07 | C06 | C08 | 113.0° | 113.5° |
| C07 | C06 | H3 | 106.6° | 107.0° |
| C12 | C13 | C15 | 122.3° | 125.6° |
| C12 | C13 | C11 | 129.2° | 125.3° |
| C06 | N03 | C16 | 111.9° | 111.0° |
| N03 | C06 | C08 | 109.0° | 109.6° |
| N03 | C06 | H3 | 107.4° | 106.4° |
| N03 | C16 | H8 | 109.5° | 109.5° |
| N03 | C16 | H9 | 109.5° | 109.5° |
| N03 | C16 | H10 | 109.5° | 109.5° |
| C06 | C08 | C11 | 111.1° | 109.4° |
| C08 | C06 | H3 | 106.5° | 107.0° |
| C06 | C08 | H4 | 109.1° | 109.5° |
| C06 | C08 | H5 | 109.1° | 109.5° |
| C20 | C15 | C13 | 121.5° | 117.3° |
| C20 | C15 | N04 | 132.1° | 137.4° |
| C15 | C20 | H12 | 121.7° | 121.2° |
| C15 | C13 | C11 | 108.6° | 109.1° |
| C13 | C15 | N04 | 106.3° | 105.3° |
| C13 | C11 | C08 | 120.1° | 119.8° |
| C13 | C11 | C18 | 107.3° | 105.1° |
| C15 | N04 | C18 | 110.0° | 110.2° |
| C15 | N04 | H25 | 125.0° | 124.8° |
| C08 | C11 | C18 | 132.7° | 135.1° |
| C11 | C08 | H4 | 109.1° | 109.5° |
| C11 | C08 | H5 | 109.0° | 109.4° |
| C11 | C18 | N04 | 107.8° | 110.1° |
| C11 | C18 | BR01 | 126.9° | 124.9° |
| N04 | C18 | BR01 | 125.3° | 125.0° |
| C18 | N04 | H25 | 125.0° | 124.9° |
| H1 | C10 | H2 | 109.4° | 109.6° |
| H4 | C08 | H5 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.4° | 109.4° |
| H8 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H18 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.4° |
| H21 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C22 | N05 | H14 | 120.2° | 120.0° |
| C24 | C22 | N05 | H15 | 120.3° | 120.0° |
| C24 | C22 | N05 | C17 | 76.7° | 86.4° |
| C24 | C22 | N05 | C23 | 104.1° | 93.5° |
| C24 | C22 | H14 | H15 | 119.3° | 120.0° |
| C22 | C24 | H18 | H19 | 120.0° | 119.9° |
| C22 | C24 | H18 | H20 | 120.0° | 120.0° |
| C22 | C24 | H19 | H20 | 120.0° | 120.0° |
| C22 | N05 | C17 | O02 | 0.5° | 175.6° |
| C22 | N05 | C17 | C23 | 179.2° | 179.9° |
| C22 | N05 | C17 | C09 | 180.0° | 4.4° |
| C22 | N05 | C23 | C25 | 95.5° | 90.0° |
| N05 | C22 | H14 | H15 | 119.3° | 119.9° |
| C22 | N05 | C23 | H16 | 24.6° | 29.9° |
| C22 | N05 | C23 | H17 | 144.5° | 150.0° |
| N05 | C22 | C24 | H18 | 180.0° | 180.0° |
| N05 | C22 | C24 | H19 | 60.0° | 60.0° |
| N05 | C22 | C24 | H20 | 60.0° | 60.0° |
| O02 | C17 | N05 | C09 | 179.5° | 180.0° |
| O02 | C17 | N05 | C23 | 179.7° | 4.5° |
| O02 | C17 | C09 | C10 | 89.0° | 34.9° |
| O02 | C17 | C09 | C14 | 32.6° | 84.0° |
| O02 | C17 | C09 | H6 | 151.2° | 155.4° |
| C17 | N05 | C23 | C25 | 83.7° | 90.1° |
| N05 | C17 | C09 | C10 | 90.5° | 145.1° |
| N05 | C17 | C09 | C14 | 147.9° | 96.0° |
| N05 | C17 | C09 | H6 | 29.3° | 24.6° |
| C17 | N05 | C22 | H14 | 43.6° | 153.6° |
| C17 | N05 | C22 | H15 | 163.1° | 33.6° |
| C17 | N05 | C23 | H16 | 156.1° | 150.0° |
| C17 | N05 | C23 | H17 | 36.3° | 30.0° |
| C23 | N05 | C17 | C09 | 0.8° | 175.5° |
| N05 | C23 | C25 | H16 | 120.1° | 120.0° |
| N05 | C23 | C25 | H17 | 120.1° | 120.0° |
| C23 | N05 | C22 | H14 | 135.7° | 26.5° |
| C23 | N05 | C22 | H15 | 16.2° | 146.4° |
| N05 | C23 | H16 | H17 | 119.7° | 120.1° |
| N05 | C23 | C25 | H21 | 180.0° | 59.9° |
| N05 | C23 | C25 | H22 | 60.0° | 60.0° |
| N05 | C23 | C25 | H23 | 60.0° | 180.0° |
| C17 | C09 | C10 | C14 | 117.5° | 119.7° |
| C17 | C09 | C10 | H6 | 120.0° | 120.6° |
| C17 | C09 | C14 | H6 | 118.5° | 120.6° |
| C17 | C09 | C10 | N03 | 166.9° | 175.9° |
| C17 | C09 | C14 | C07 | 138.6° | 145.4° |
| C17 | C09 | C10 | H1 | 72.9° | 64.4° |
| C17 | C09 | C10 | H2 | 46.6° | 56.1° |
| C17 | C09 | C14 | H7 | 41.3° | 34.6° |
| C25 | C23 | H16 | H17 | 119.7° | 120.0° |
| C23 | C25 | H21 | H22 | 120.0° | 120.0° |
| C23 | C25 | H21 | H23 | 120.0° | 120.1° |
| C23 | C25 | H22 | H23 | 120.0° | 120.0° |
| C10 | C09 | C14 | H6 | 122.3° | 119.7° |
| C09 | C10 | N03 | H1 | 120.3° | 119.7° |
| C09 | C10 | N03 | H2 | 120.3° | 119.9° |
| C10 | C09 | C14 | C07 | 19.5° | 25.7° |
| C09 | C10 | N03 | C06 | 60.6° | 64.8° |
| C09 | C10 | N03 | C16 | 174.9° | 169.7° |
| C09 | C10 | H1 | H2 | 119.2° | 120.6° |
| C10 | C09 | C14 | H7 | 160.5° | 154.4° |
| C14 | C09 | C10 | N03 | 49.4° | 56.1° |
| C09 | C14 | C07 | H7 | 180.0° | 180.0° |
| C09 | C14 | C07 | C12 | 179.8° | 179.7° |
| C09 | C14 | C07 | C06 | 0.3° | 0.0° |
| C14 | C09 | C10 | H1 | 169.7° | 175.9° |
| C14 | C09 | C10 | H2 | 70.9° | 63.7° |
| C10 | N03 | C06 | C07 | 40.5° | 37.7° |
| C10 | N03 | C06 | C16 | 123.2° | 125.5° |
| C10 | N03 | C06 | C08 | 167.7° | 165.3° |
| N03 | C10 | H1 | H2 | 119.2° | 120.4° |
| C10 | N03 | C06 | H3 | 77.3° | 79.4° |
| N03 | C10 | C09 | H6 | 73.1° | 63.5° |
| C10 | N03 | C16 | H8 | 180.0° | 64.0° |
| C10 | N03 | C16 | H9 | 60.0° | 176.0° |
| C10 | N03 | C16 | H10 | 60.0° | 56.0° |
| C14 | C07 | C12 | C19 | 22.7° | 24.6° |
| C14 | C07 | C12 | C06 | 179.9° | 179.8° |
| C14 | C07 | C12 | C13 | 157.2° | 157.6° |
| C14 | C07 | C06 | N03 | 10.5° | 4.8° |
| C14 | C07 | C06 | C08 | 135.6° | 130.3° |
| C14 | C07 | C06 | H3 | 107.7° | 111.9° |
| C07 | C14 | C09 | H6 | 102.8° | 94.0° |
| C21 | C19 | C12 | H11 | 180.0° | 176.7° |
| C19 | C21 | C20 | H13 | 180.0° | 176.7° |
| C21 | C19 | C12 | C07 | 179.9° | 177.4° |
| C21 | C19 | C12 | C13 | 0.1° | 0.4° |
| C19 | C21 | C20 | C15 | 0.0° | 4.8° |
| C19 | C21 | C20 | H12 | 180.0° | 178.4° |
| C12 | C19 | C21 | C20 | 0.0° | 3.3° |
| C19 | C12 | C07 | C13 | 179.9° | 177.8° |
| C19 | C12 | C07 | C06 | 157.2° | 155.2° |
| C19 | C12 | C13 | C15 | 0.1° | 1.0° |
| C19 | C12 | C13 | C11 | 180.0° | 179.3° |
| C12 | C19 | C21 | H13 | 180.0° | 180.0° |
| C21 | C20 | C15 | H12 | 180.0° | 176.9° |
| C21 | C20 | C15 | C13 | 0.0° | 3.2° |
| C21 | C20 | C15 | N04 | 180.0° | 176.8° |
| C20 | C21 | C19 | H11 | 180.0° | 180.0° |
| C12 | C07 | C06 | N03 | 169.6° | 175.4° |
| C12 | C07 | C06 | C08 | 44.5° | 49.9° |
| C07 | C12 | C13 | C15 | 179.9° | 179.1° |
| C07 | C12 | C13 | C11 | 0.1° | 2.6° |
| C12 | C07 | C06 | H3 | 72.1° | 67.8° |
| C12 | C07 | C14 | H7 | 0.2° | 0.3° |
| C07 | C12 | C19 | H11 | 0.1° | 0.7° |
| C06 | C07 | C12 | C13 | 23.0° | 22.6° |
| C07 | C06 | N03 | C08 | 127.2° | 127.6° |
| C07 | C06 | N03 | H3 | 117.8° | 117.1° |
| C07 | C06 | N03 | C16 | 163.7° | 163.2° |
| C07 | C06 | C08 | H3 | 116.7° | 117.8° |
| C07 | C06 | C08 | C11 | 41.7° | 48.5° |
| C07 | C06 | C08 | H4 | 78.6° | 168.5° |
| C07 | C06 | C08 | H5 | 161.9° | 71.5° |
| C06 | C07 | C14 | H7 | 179.7° | 179.9° |
| C12 | C13 | C15 | C20 | 0.0° | 0.5° |
| C12 | C13 | C15 | C11 | 180.0° | 178.6° |
| C12 | C13 | C15 | N04 | 179.9° | 179.5° |
| C12 | C13 | C11 | C08 | 0.0° | 0.1° |
| C12 | C13 | C11 | C18 | 179.9° | 179.3° |
| C13 | C12 | C19 | H11 | 179.9° | 177.0° |
| N03 | C06 | C08 | H3 | 115.6° | 115.0° |
| N03 | C06 | C08 | C11 | 169.3° | 175.7° |
| C06 | N03 | C10 | H1 | 179.2° | 175.5° |
| C06 | N03 | C10 | H2 | 59.7° | 55.1° |
| N03 | C06 | C08 | H4 | 49.1° | 64.3° |
| N03 | C06 | C08 | H5 | 70.5° | 55.8° |
| C06 | N03 | C16 | H8 | 55.5° | 62.6° |
| C06 | N03 | C16 | H9 | 175.5° | 57.4° |
| C06 | N03 | C16 | H10 | 64.5° | 177.4° |
| C16 | N03 | C06 | C08 | 69.2° | 69.2° |
| C16 | N03 | C10 | H1 | 54.6° | 50.0° |
| C16 | N03 | C10 | H2 | 64.9° | 70.3° |
| C16 | N03 | C06 | H3 | 45.8° | 46.1° |
| N03 | C16 | H8 | H9 | 120.0° | 120.0° |
| N03 | C16 | H8 | H10 | 120.0° | 120.1° |
| N03 | C16 | H9 | H10 | 120.0° | 120.1° |
| C06 | C08 | C11 | C13 | 21.5° | 25.3° |
| C06 | C08 | C11 | H4 | 120.2° | 120.0° |
| C06 | C08 | C11 | H5 | 120.2° | 119.9° |
| C06 | C08 | C11 | C18 | 158.5° | 155.5° |
| C06 | C08 | H4 | H5 | 119.3° | 120.1° |
| C20 | C15 | C13 | N04 | 180.0° | 180.0° |
| C20 | C15 | C13 | C11 | 180.0° | 178.1° |
| C20 | C15 | N04 | C18 | 180.0° | 177.6° |
| C15 | C20 | C21 | H13 | 180.0° | 178.6° |
| C20 | C15 | N04 | H25 | 0.0° | 0.4° |
| C15 | C13 | C11 | C08 | 180.0° | 178.6° |
| C15 | C13 | C11 | C18 | 0.0° | 0.8° |
| C13 | C15 | N04 | C18 | 0.0° | 2.4° |
| C13 | C15 | C20 | H12 | 180.0° | 179.9° |
| C13 | C15 | N04 | H25 | 180.0° | 179.6° |
| C11 | C13 | C15 | N04 | 0.0° | 1.9° |
| C13 | C11 | C08 | C18 | 180.0° | 179.2° |
| C13 | C11 | C18 | N04 | 0.0° | 0.7° |
| C13 | C11 | C18 | BR01 | 180.0° | 179.7° |
| C13 | C11 | C08 | H4 | 98.7° | 145.3° |
| C13 | C11 | C08 | H5 | 141.7° | 94.6° |
| C15 | N04 | C18 | C11 | 0.0° | 2.0° |
| C15 | N04 | C18 | H25 | 180.0° | 178.0° |
| C15 | N04 | C18 | BR01 | 180.0° | 179.0° |
| N04 | C15 | C20 | H12 | 0.0° | 0.1° |
| C08 | C11 | C18 | N04 | 180.0° | 180.0° |
| C08 | C11 | C18 | BR01 | 0.0° | 1.0° |
| C11 | C08 | C06 | H3 | 75.1° | 69.3° |
| C11 | C08 | H4 | H5 | 119.3° | 120.0° |
| C11 | C18 | N04 | BR01 | 180.0° | 179.0° |
| C18 | C11 | C08 | H4 | 81.3° | 35.5° |
| C18 | C11 | C08 | H5 | 38.2° | 84.6° |
| C11 | C18 | N04 | H25 | 180.0° | 180.0° |
| BR01 | C18 | N04 | H25 | 0.0° | 1.0° |
| H1 | C10 | C09 | H6 | 47.2° | 56.2° |
| H2 | C10 | C09 | H6 | 166.6° | 176.6° |
| H3 | C06 | C08 | H4 | 164.7° | 50.7° |
| H3 | C06 | C08 | H5 | 45.1° | 170.8° |
| H6 | C09 | C14 | H7 | 77.2° | 85.9° |
| H8 | C16 | H9 | H10 | 120.0° | 119.9° |
| H11 | C19 | C21 | H13 | 0.0° | 3.3° |
| H12 | C20 | C21 | H13 | 0.0° | 1.7° |
| H14 | C22 | C24 | H18 | 59.8° | 60.0° |
| H14 | C22 | C24 | H19 | 60.2° | 60.0° |
| H14 | C22 | C24 | H20 | 179.8° | 180.0° |
| H15 | C22 | C24 | H18 | 59.7° | 60.0° |
| H15 | C22 | C24 | H19 | 179.8° | 180.0° |
| H15 | C22 | C24 | H20 | 60.3° | 60.0° |
| H16 | C23 | C25 | H21 | 59.9° | 60.0° |
| H16 | C23 | C25 | H22 | 179.9° | 180.0° |
| H16 | C23 | C25 | H23 | 60.1° | 60.0° |
| H17 | C23 | C25 | H21 | 59.9° | 180.0° |
| H17 | C23 | C25 | H22 | 60.1° | 60.0° |
| H17 | C23 | C25 | H23 | 179.9° | 60.0° |
| H18 | C24 | H19 | H20 | 120.0° | 120.1° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
