A1CNW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C03 | sing | 1.36Å | 1.45Å | |
| O26 | C27 | sing | 1.34Å | 1.40Å | |
| O24 | C09 | doub | 1.21Å | 1.18Å | |
| C15 | N10 | sing | 1.47Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| O28 | C27 | doub | 1.22Å | 1.18Å | |
| C09 | N10 | sing | 1.35Å | 1.45Å | |
| C09 | C08 | sing | 1.49Å | 1.52Å | |
| N10 | C11 | sing | 1.47Å | 1.50Å | |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | N29 | sing | 1.35Å | 1.42Å | |
| N07 | C08 | sing | 1.35Å | 1.44Å | |
| N07 | C05 | sing | 1.40Å | 1.45Å | |
| F23 | C20 | sing | 1.35Å | 1.36Å | |
| C08 | O25 | doub | 1.21Å | 1.18Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C02 | N29 | sing | 1.40Å | 1.44Å | |
| C02 | C01 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C01 | H16 | sing | 1.08Å | 1.08Å | |
| C04 | H17 | sing | 1.08Å | 1.08Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| N07 | H19 | sing | 0.97Å | 1.00Å | |
| N29 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | O26 | C27 | 107.9° | 109.2° |
| O26 | C03 | C04 | 131.9° | 132.9° |
| O26 | C03 | C02 | 108.4° | 107.3° |
| O26 | C27 | O28 | 125.9° | 125.3° |
| O26 | C27 | N29 | 107.9° | 109.4° |
| O24 | C09 | N10 | 120.2° | 120.0° |
| O24 | C09 | C08 | 120.3° | 120.0° |
| N10 | C15 | C14 | 111.4° | 108.8° |
| C15 | N10 | C09 | 123.6° | 120.6° |
| C15 | N10 | C11 | 112.0° | 118.7° |
| N10 | C15 | H8 | 109.0° | 109.6° |
| N10 | C15 | H9 | 109.0° | 109.6° |
| C15 | C14 | C13 | 111.3° | 109.4° |
| C15 | C14 | H6 | 109.0° | 109.5° |
| C15 | C14 | H7 | 109.0° | 109.5° |
| C14 | C15 | H8 | 109.0° | 109.5° |
| C14 | C15 | H9 | 109.0° | 109.6° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C04 | C03 | C02 | 119.7° | 119.8° |
| C03 | C04 | H17 | 120.0° | 120.1° |
| C04 | C05 | N07 | 118.3° | 120.0° |
| C04 | C05 | C06 | 120.6° | 120.1° |
| C05 | C04 | H17 | 120.0° | 120.0° |
| O28 | C27 | N29 | 126.2° | 125.3° |
| N10 | C09 | C08 | 119.5° | 120.0° |
| C09 | N10 | C11 | 124.4° | 120.6° |
| C09 | C08 | N07 | 119.6° | 120.0° |
| C09 | C08 | O25 | 120.5° | 120.0° |
| N10 | C11 | C12 | 111.5° | 108.8° |
| N10 | C11 | H1 | 108.9° | 109.6° |
| N10 | C11 | H2 | 108.9° | 109.8° |
| C03 | C02 | N29 | 107.7° | 106.5° |
| C03 | C02 | C01 | 120.2° | 120.2° |
| C27 | N29 | C02 | 108.1° | 107.5° |
| C27 | N29 | H20 | 126.0° | 126.2° |
| C08 | N07 | C05 | 118.9° | 120.0° |
| N07 | C08 | O25 | 120.0° | 120.0° |
| C08 | N07 | H19 | 120.6° | 120.0° |
| N07 | C05 | C06 | 121.1° | 119.9° |
| C05 | N07 | H19 | 120.6° | 120.0° |
| F23 | C20 | C19 | 119.6° | 120.0° |
| F23 | C20 | C21 | 120.0° | 120.0° |
| C11 | C12 | C13 | 111.1° | 109.3° |
| C12 | C11 | H1 | 108.9° | 109.6° |
| C12 | C11 | H2 | 108.9° | 109.6° |
| C11 | C12 | H3 | 109.0° | 109.5° |
| C11 | C12 | H4 | 109.1° | 109.5° |
| C05 | C06 | C01 | 119.5° | 120.1° |
| C05 | C06 | H18 | 120.3° | 120.0° |
| C14 | C13 | C12 | 112.8° | 109.5° |
| C14 | C13 | C16 | 107.0° | 109.5° |
| C14 | C13 | H5 | 109.4° | 109.4° |
| C13 | C14 | H6 | 109.0° | 109.5° |
| C13 | C14 | H7 | 109.0° | 109.5° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C20 | C19 | C18 | 119.8° | 120.0° |
| C20 | C19 | H13 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C20 | C21 | H14 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.0° |
| C19 | C18 | H12 | 120.1° | 120.0° |
| C18 | C19 | H13 | 120.1° | 120.0° |
| C21 | C22 | C17 | 119.6° | 120.0° |
| C22 | C21 | H14 | 120.1° | 120.0° |
| C21 | C22 | H15 | 120.2° | 120.0° |
| C12 | C13 | C16 | 109.3° | 109.5° |
| C13 | C12 | H3 | 109.0° | 109.5° |
| C13 | C12 | H4 | 109.0° | 109.5° |
| C12 | C13 | H5 | 109.4° | 109.4° |
| C13 | C16 | C17 | 107.0° | 109.5° |
| C16 | C13 | H5 | 108.9° | 109.5° |
| C13 | C16 | H10 | 110.1° | 109.5° |
| C13 | C16 | H11 | 110.1° | 109.5° |
| N29 | C02 | C01 | 132.1° | 133.3° |
| C02 | N29 | H20 | 126.0° | 126.2° |
| C02 | C01 | C06 | 120.0° | 120.0° |
| C02 | C01 | H16 | 120.0° | 120.0° |
| C18 | C17 | C22 | 120.6° | 120.0° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| C17 | C18 | H12 | 120.1° | 120.0° |
| C22 | C17 | C16 | 120.4° | 120.0° |
| C17 | C22 | H15 | 120.2° | 120.0° |
| C17 | C16 | H10 | 110.1° | 109.5° |
| C17 | C16 | H11 | 110.1° | 109.5° |
| C06 | C01 | H16 | 120.0° | 120.0° |
| C01 | C06 | H18 | 120.3° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.4° | 109.7° |
| H10 | C16 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C03 | C04 | C02 | 179.9° | 180.0° |
| O26 | C03 | C04 | C05 | 179.6° | 180.0° |
| C03 | O26 | C27 | O28 | 180.0° | 179.7° |
| C03 | O26 | C27 | N29 | 0.1° | 0.1° |
| O26 | C03 | C02 | N29 | 0.1° | 0.0° |
| O26 | C03 | C02 | C01 | 179.9° | 180.0° |
| O26 | C03 | C04 | H17 | 0.4° | 0.0° |
| C27 | O26 | C03 | C04 | 179.9° | 180.0° |
| O26 | C27 | O28 | N29 | 179.9° | 179.6° |
| C27 | O26 | C03 | C02 | 0.2° | 0.0° |
| O26 | C27 | N29 | C02 | 0.1° | 0.0° |
| O26 | C27 | N29 | H20 | 179.9° | 180.0° |
| O24 | C09 | N10 | C15 | 0.1° | 3.6° |
| O24 | C09 | N10 | C08 | 180.0° | 179.9° |
| O24 | C09 | N10 | C11 | 179.9° | 176.4° |
| O24 | C09 | C08 | N07 | 0.1° | 7.0° |
| O24 | C09 | C08 | O25 | 180.0° | 172.9° |
| N10 | C15 | C14 | H8 | 120.3° | 119.7° |
| N10 | C15 | C14 | H9 | 120.3° | 119.8° |
| C15 | N10 | C09 | C11 | 179.8° | 180.0° |
| C15 | N10 | C09 | C08 | 179.9° | 176.3° |
| C15 | N10 | C11 | C12 | 53.4° | 53.6° |
| N10 | C15 | C14 | C13 | 54.2° | 54.6° |
| C15 | N10 | C11 | H1 | 66.9° | 173.4° |
| C15 | N10 | C11 | H2 | 173.7° | 66.3° |
| N10 | C15 | C14 | H6 | 66.0° | 174.6° |
| N10 | C15 | C14 | H7 | 174.5° | 65.4° |
| N10 | C15 | H8 | H9 | 119.1° | 120.4° |
| C14 | C15 | N10 | C09 | 126.1° | 126.4° |
| C14 | C15 | N10 | C11 | 53.7° | 53.6° |
| C15 | C14 | C13 | H6 | 120.2° | 120.0° |
| C15 | C14 | C13 | H7 | 120.3° | 119.9° |
| C15 | C14 | C13 | C12 | 55.4° | 61.3° |
| C15 | C14 | C13 | C16 | 175.6° | 178.7° |
| C15 | C14 | C13 | H5 | 66.6° | 58.6° |
| C15 | C14 | H6 | H7 | 119.2° | 120.0° |
| C14 | C15 | H8 | H9 | 119.2° | 120.4° |
| C03 | C04 | C05 | H17 | 180.0° | 180.0° |
| C03 | C04 | C05 | N07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C04 | C03 | C02 | N29 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | N07 | C08 | 121.3° | 28.0° |
| C04 | C05 | N07 | C06 | 179.4° | 180.0° |
| C04 | C05 | C06 | C01 | 0.5° | 0.1° |
| C04 | C05 | C06 | H18 | 179.5° | 180.0° |
| C04 | C05 | N07 | H19 | 58.7° | 151.9° |
| O28 | C27 | N29 | C02 | 180.0° | 179.7° |
| O28 | C27 | N29 | H20 | 0.0° | 0.3° |
| N10 | C09 | C08 | N07 | 179.9° | 172.9° |
| N10 | C09 | C08 | O25 | 0.1° | 7.2° |
| C09 | N10 | C11 | C12 | 126.4° | 126.4° |
| C09 | N10 | C11 | H1 | 113.3° | 6.6° |
| C09 | N10 | C11 | H2 | 6.1° | 113.7° |
| C09 | N10 | C15 | H8 | 5.8° | 113.9° |
| C09 | N10 | C15 | H9 | 113.6° | 6.6° |
| C08 | C09 | N10 | C11 | 0.2° | 3.6° |
| C09 | C08 | N07 | O25 | 179.9° | 179.9° |
| C09 | C08 | N07 | C05 | 179.2° | 174.8° |
| C09 | C08 | N07 | H19 | 0.8° | 5.2° |
| N10 | C11 | C12 | H1 | 120.3° | 119.8° |
| N10 | C11 | C12 | H2 | 120.3° | 120.0° |
| N10 | C11 | C12 | C13 | 53.3° | 54.6° |
| N10 | C11 | H1 | H2 | 119.1° | 120.5° |
| N10 | C11 | C12 | H3 | 173.5° | 174.6° |
| N10 | C11 | C12 | H4 | 66.9° | 65.4° |
| C11 | N10 | C15 | H8 | 174.0° | 66.2° |
| C11 | N10 | C15 | H9 | 66.6° | 173.4° |
| C03 | C02 | N29 | C27 | 0.0° | 0.0° |
| C03 | C02 | N29 | C01 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C03 | C02 | C01 | H16 | 180.0° | 180.0° |
| C02 | C03 | C04 | H17 | 179.7° | 180.0° |
| C03 | C02 | N29 | H20 | 180.0° | 180.0° |
| C27 | N29 | C02 | H20 | 180.0° | 179.9° |
| C27 | N29 | C02 | C01 | 179.9° | 180.0° |
| C08 | N07 | C05 | H19 | 180.0° | 179.9° |
| C08 | N07 | C05 | C06 | 58.1° | 152.0° |
| C05 | N07 | C08 | O25 | 0.9° | 5.2° |
| N07 | C05 | C06 | C01 | 179.9° | 180.0° |
| N07 | C05 | C04 | H17 | 0.1° | 0.1° |
| N07 | C05 | C06 | H18 | 0.1° | 0.0° |
| F23 | C20 | C19 | C21 | 179.8° | 180.0° |
| F23 | C20 | C19 | C18 | 179.9° | 179.9° |
| F23 | C20 | C21 | C22 | 179.8° | 179.8° |
| F23 | C20 | C19 | H13 | 0.1° | 0.0° |
| F23 | C20 | C21 | H14 | 0.2° | 0.0° |
| O25 | C08 | N07 | H19 | 179.1° | 174.9° |
| C11 | C12 | C13 | C14 | 54.9° | 61.3° |
| C11 | C12 | C13 | H3 | 120.2° | 120.0° |
| C11 | C12 | C13 | H4 | 120.3° | 120.0° |
| C11 | C12 | C13 | C16 | 173.7° | 178.6° |
| C12 | C11 | H1 | H2 | 119.1° | 120.2° |
| C11 | C12 | H3 | H4 | 119.3° | 120.1° |
| C11 | C12 | C13 | H5 | 67.2° | 58.6° |
| C05 | C06 | C01 | C02 | 0.3° | 0.1° |
| C05 | C06 | C01 | H18 | 180.0° | 179.9° |
| C05 | C06 | C01 | H16 | 179.7° | 180.0° |
| C06 | C05 | C04 | H17 | 179.5° | 180.0° |
| C06 | C05 | N07 | H19 | 121.9° | 28.1° |
| C14 | C13 | C12 | C16 | 118.8° | 120.1° |
| C14 | C13 | C12 | H5 | 122.0° | 119.9° |
| C14 | C13 | C16 | H5 | 118.2° | 120.0° |
| C14 | C13 | C16 | C17 | 75.4° | 64.9° |
| C14 | C13 | C12 | H3 | 175.1° | 178.7° |
| C14 | C13 | C12 | H4 | 65.4° | 58.7° |
| C13 | C14 | H6 | H7 | 119.2° | 120.1° |
| C13 | C14 | C15 | H8 | 174.5° | 65.1° |
| C13 | C14 | C15 | H9 | 66.1° | 174.4° |
| C14 | C13 | C16 | H10 | 165.0° | 175.1° |
| C14 | C13 | C16 | H11 | 44.2° | 55.1° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H12 | 179.9° | 180.0° |
| C19 | C20 | C21 | H14 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | C21 | C22 | H14 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 0.3° | 0.5° |
| C21 | C20 | C19 | H13 | 179.9° | 180.0° |
| C20 | C21 | C22 | H15 | 179.7° | 180.0° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.4° | 0.2° |
| C19 | C18 | C17 | C16 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 0.5° | 0.5° |
| C21 | C22 | C17 | H15 | 180.0° | 179.5° |
| C21 | C22 | C17 | C16 | 179.9° | 179.8° |
| C12 | C13 | C16 | H5 | 119.5° | 120.0° |
| C12 | C13 | C16 | C17 | 162.2° | 175.0° |
| C13 | C12 | C11 | H1 | 67.0° | 174.4° |
| C13 | C12 | C11 | H2 | 173.6° | 65.4° |
| C13 | C12 | H3 | H4 | 119.2° | 120.1° |
| C12 | C13 | C14 | H6 | 64.9° | 178.7° |
| C12 | C13 | C14 | H7 | 175.7° | 58.6° |
| C12 | C13 | C16 | H10 | 42.6° | 55.0° |
| C12 | C13 | C16 | H11 | 78.2° | 65.0° |
| C13 | C16 | C17 | C18 | 92.1° | 90.0° |
| C13 | C16 | C17 | C22 | 87.5° | 90.3° |
| C13 | C16 | C17 | H10 | 119.6° | 120.0° |
| C13 | C16 | C17 | H11 | 119.6° | 120.0° |
| C16 | C13 | C12 | H3 | 66.1° | 58.6° |
| C16 | C13 | C12 | H4 | 53.5° | 61.4° |
| C16 | C13 | C14 | H6 | 55.4° | 58.7° |
| C16 | C13 | C14 | H7 | 64.1° | 61.4° |
| C13 | C16 | H10 | H11 | 121.1° | 120.0° |
| N29 | C02 | C01 | C06 | 180.0° | 180.0° |
| N29 | C02 | C01 | H16 | 0.0° | 0.0° |
| C02 | C01 | C06 | H16 | 180.0° | 180.0° |
| C02 | C01 | C06 | H18 | 179.7° | 180.0° |
| C01 | C02 | N29 | H20 | 0.0° | 0.1° |
| C18 | C17 | C22 | C16 | 179.6° | 179.7° |
| C18 | C17 | C16 | H10 | 27.5° | 30.0° |
| C18 | C17 | C16 | H11 | 148.3° | 150.0° |
| C17 | C18 | C19 | H13 | 179.9° | 180.0° |
| C18 | C17 | C22 | H15 | 179.5° | 179.9° |
| C22 | C17 | C16 | H10 | 152.8° | 149.7° |
| C22 | C17 | C16 | H11 | 32.1° | 29.7° |
| C22 | C17 | C18 | H12 | 179.6° | 179.7° |
| C17 | C22 | C21 | H14 | 179.7° | 179.7° |
| C17 | C16 | C13 | H5 | 42.8° | 55.0° |
| C17 | C16 | H10 | H11 | 121.1° | 120.0° |
| C16 | C17 | C18 | H12 | 0.0° | 0.1° |
| C16 | C17 | C22 | H15 | 0.1° | 0.3° |
| H1 | C11 | C12 | H3 | 53.2° | 65.6° |
| H1 | C11 | C12 | H4 | 172.8° | 54.4° |
| H2 | C11 | C12 | H3 | 66.2° | 54.6° |
| H2 | C11 | C12 | H4 | 53.4° | 174.6° |
| H3 | C12 | C13 | H5 | 53.1° | 61.4° |
| H4 | C12 | C13 | H5 | 172.6° | 178.6° |
| H5 | C13 | C14 | H6 | 173.1° | 61.3° |
| H5 | C13 | C14 | H7 | 53.7° | 178.6° |
| H5 | C13 | C16 | H10 | 76.8° | 64.9° |
| H5 | C13 | C16 | H11 | 162.4° | 175.0° |
| H6 | C14 | C15 | H8 | 54.2° | 54.9° |
| H6 | C14 | C15 | H9 | 173.7° | 65.6° |
| H7 | C14 | C15 | H8 | 65.2° | 174.9° |
| H7 | C14 | C15 | H9 | 54.2° | 54.4° |
| H12 | C18 | C19 | H13 | 0.1° | 0.1° |
| H14 | C21 | C22 | H15 | 0.3° | 0.3° |
| H16 | C01 | C06 | H18 | 0.3° | 0.0° |
