A1ASV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C08 | sing | 1.53Å | 1.53Å | |
| C12 | C08 | sing | 1.53Å | 1.54Å | |
| C11 | C08 | sing | 1.53Å | 1.56Å | |
| C08 | C09 | sing | 1.51Å | 1.56Å | |
| C09 | O04 | doub | 1.21Å | 1.21Å | |
| C09 | N05 | sing | 1.35Å | 1.42Å | |
| N05 | C13 | sing | 1.40Å | 1.44Å | |
| C22 | N07 | sing | 1.34Å | 1.40Å | Aromatic |
| C22 | C20 | doub | 1.35Å | 1.39Å | Aromatic |
| N07 | C21 | doub | 1.31Å | 1.34Å | Aromatic |
| C20 | N06 | sing | 1.37Å | 1.43Å | Aromatic |
| C21 | N06 | sing | 1.36Å | 1.41Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| N06 | C14 | sing | 1.40Å | 1.45Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| F03 | C19 | sing | 1.40Å | 1.35Å | |
| C16 | C19 | sing | 1.51Å | 1.57Å | |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | F02 | sing | 1.40Å | 1.35Å | |
| C19 | F01 | sing | 1.40Å | 1.35Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N05 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C08 | C12 | 110.2° | 109.5° |
| C10 | C08 | C11 | 107.9° | 109.5° |
| C10 | C08 | C09 | 110.2° | 109.5° |
| C08 | C10 | H1 | 109.5° | 109.4° |
| C08 | C10 | H2 | 109.4° | 109.5° |
| C08 | C10 | H3 | 109.5° | 109.4° |
| C12 | C08 | C11 | 107.6° | 109.5° |
| C12 | C08 | C09 | 109.3° | 109.5° |
| C08 | C12 | H12 | 109.5° | 109.5° |
| C08 | C12 | H13 | 109.5° | 109.5° |
| C08 | C12 | H14 | 109.5° | 109.5° |
| C11 | C08 | C09 | 111.6° | 109.5° |
| C08 | C11 | H9 | 109.5° | 109.5° |
| C08 | C11 | H10 | 109.5° | 109.5° |
| C08 | C11 | H11 | 109.5° | 109.4° |
| C08 | C09 | O04 | 115.1° | 120.0° |
| C08 | C09 | N05 | 127.0° | 120.0° |
| O04 | C09 | N05 | 117.9° | 120.0° |
| C09 | N05 | C13 | 129.0° | 120.0° |
| C09 | N05 | H16 | 115.5° | 120.0° |
| N05 | C13 | C15 | 121.1° | 120.1° |
| N05 | C13 | C14 | 122.8° | 120.1° |
| C13 | N05 | H16 | 115.5° | 120.0° |
| N07 | C22 | C20 | 108.0° | 108.2° |
| C22 | N07 | C21 | 106.7° | 109.3° |
| N07 | C22 | H8 | 126.0° | 125.9° |
| C22 | C20 | N06 | 109.6° | 106.8° |
| C22 | C20 | H6 | 125.2° | 126.6° |
| C20 | C22 | H8 | 126.0° | 125.9° |
| N07 | C21 | N06 | 113.5° | 108.5° |
| N07 | C21 | H7 | 123.3° | 125.7° |
| C20 | N06 | C21 | 102.3° | 107.1° |
| C20 | N06 | C14 | 129.7° | 126.5° |
| N06 | C20 | H6 | 125.2° | 126.5° |
| C21 | N06 | C14 | 128.1° | 126.4° |
| N06 | C21 | H7 | 123.3° | 125.8° |
| C15 | C13 | C14 | 116.1° | 119.8° |
| C13 | C15 | C16 | 124.3° | 120.0° |
| C13 | C15 | H4 | 117.9° | 120.0° |
| C13 | C14 | N06 | 120.0° | 120.1° |
| C13 | C14 | C17 | 119.4° | 119.8° |
| N06 | C14 | C17 | 120.6° | 120.1° |
| C15 | C16 | C19 | 119.5° | 119.9° |
| C15 | C16 | C18 | 119.5° | 120.2° |
| C16 | C15 | H4 | 117.9° | 120.0° |
| C14 | C17 | C18 | 122.1° | 120.0° |
| C14 | C17 | H5 | 119.0° | 120.0° |
| F03 | C19 | C16 | 116.4° | 109.5° |
| F03 | C19 | F02 | 102.1° | 109.4° |
| F03 | C19 | F01 | 102.1° | 109.5° |
| C19 | C16 | C18 | 121.0° | 119.9° |
| C16 | C19 | F02 | 116.2° | 109.5° |
| C16 | C19 | F01 | 115.6° | 109.5° |
| C16 | C18 | C17 | 118.7° | 120.2° |
| C16 | C18 | H15 | 120.7° | 120.0° |
| C18 | C17 | H5 | 119.0° | 120.0° |
| C17 | C18 | H15 | 120.7° | 119.8° |
| F02 | C19 | F01 | 102.1° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C08 | C12 | C11 | 117.4° | 120.0° |
| C10 | C08 | C12 | C09 | 121.2° | 120.0° |
| C10 | C08 | C11 | C09 | 121.2° | 120.0° |
| C10 | C08 | C09 | O04 | 137.5° | 0.1° |
| C10 | C08 | C09 | N05 | 42.4° | 180.0° |
| C08 | C10 | H1 | H2 | 120.0° | 120.0° |
| C08 | C10 | H1 | H3 | 120.0° | 120.0° |
| C08 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C08 | C11 | H9 | 180.0° | 60.0° |
| C10 | C08 | C11 | H10 | 60.0° | 180.0° |
| C10 | C08 | C11 | H11 | 60.0° | 60.0° |
| C10 | C08 | C12 | H12 | 180.0° | 60.0° |
| C10 | C08 | C12 | H13 | 60.0° | 180.0° |
| C10 | C08 | C12 | H14 | 60.0° | 60.0° |
| C12 | C08 | C11 | C09 | 119.9° | 120.0° |
| C12 | C08 | C09 | O04 | 101.3° | 120.0° |
| C12 | C08 | C09 | N05 | 78.8° | 60.0° |
| C12 | C08 | C10 | H1 | 180.0° | 60.0° |
| C12 | C08 | C10 | H2 | 60.0° | 60.0° |
| C12 | C08 | C10 | H3 | 60.0° | 180.0° |
| C12 | C08 | C11 | H9 | 61.1° | 60.0° |
| C12 | C08 | C11 | H10 | 178.9° | 60.0° |
| C12 | C08 | C11 | H11 | 58.9° | 180.0° |
| C08 | C12 | H12 | H13 | 120.0° | 120.0° |
| C08 | C12 | H12 | H14 | 120.0° | 120.0° |
| C08 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C08 | C09 | O04 | 17.6° | 120.0° |
| C11 | C08 | C09 | N05 | 162.2° | 60.0° |
| C11 | C08 | C10 | H1 | 62.8° | 180.0° |
| C11 | C08 | C10 | H2 | 177.3° | 60.0° |
| C11 | C08 | C10 | H3 | 57.3° | 60.0° |
| C08 | C11 | H9 | H10 | 120.0° | 120.1° |
| C08 | C11 | H9 | H11 | 120.0° | 120.0° |
| C08 | C11 | H10 | H11 | 120.0° | 120.0° |
| C11 | C08 | C12 | H12 | 62.6° | 180.0° |
| C11 | C08 | C12 | H13 | 57.4° | 60.0° |
| C11 | C08 | C12 | H14 | 177.4° | 60.0° |
| C08 | C09 | O04 | N05 | 179.9° | 179.9° |
| C08 | C09 | N05 | C13 | 179.5° | 175.6° |
| C09 | C08 | C10 | H1 | 59.3° | 60.0° |
| C09 | C08 | C10 | H2 | 60.6° | 180.0° |
| C09 | C08 | C10 | H3 | 179.4° | 60.0° |
| C09 | C08 | C11 | H9 | 58.8° | 179.9° |
| C09 | C08 | C11 | H10 | 61.2° | 60.0° |
| C09 | C08 | C11 | H11 | 178.8° | 60.0° |
| C09 | C08 | C12 | H12 | 58.8° | 60.0° |
| C09 | C08 | C12 | H13 | 178.8° | 60.0° |
| C09 | C08 | C12 | H14 | 61.2° | 180.0° |
| C08 | C09 | N05 | H16 | 0.5° | 4.4° |
| O04 | C09 | N05 | C13 | 0.6° | 4.5° |
| O04 | C09 | N05 | H16 | 179.4° | 175.5° |
| C09 | N05 | C13 | H16 | 180.0° | 180.0° |
| C09 | N05 | C13 | C15 | 87.1° | 34.7° |
| C09 | N05 | C13 | C14 | 92.2° | 145.1° |
| N05 | C13 | C15 | C14 | 179.4° | 179.8° |
| N05 | C13 | C14 | N06 | 1.0° | 0.2° |
| N05 | C13 | C15 | C16 | 179.8° | 179.7° |
| N05 | C13 | C14 | C17 | 179.9° | 179.8° |
| N05 | C13 | C15 | H4 | 0.2° | 0.2° |
| N07 | C22 | C20 | H8 | 180.0° | 180.0° |
| N07 | C22 | C20 | N06 | 0.5° | 0.0° |
| C22 | N07 | C21 | N06 | 0.4° | 0.5° |
| N07 | C22 | C20 | H6 | 179.6° | 179.7° |
| C22 | N07 | C21 | H7 | 179.6° | 180.0° |
| C20 | C22 | N07 | C21 | 0.0° | 0.3° |
| C22 | C20 | N06 | H6 | 180.0° | 179.8° |
| C22 | C20 | N06 | C21 | 0.6° | 0.2° |
| C22 | C20 | N06 | C14 | 179.1° | 179.7° |
| N07 | C21 | N06 | C20 | 0.7° | 0.4° |
| N07 | C21 | N06 | H7 | 180.0° | 179.5° |
| N07 | C21 | N06 | C14 | 179.2° | 179.5° |
| C21 | N07 | C22 | H8 | 179.9° | 179.7° |
| C20 | N06 | C21 | C14 | 178.5° | 179.9° |
| C20 | N06 | C14 | C13 | 62.7° | 130.0° |
| C20 | N06 | C14 | C17 | 118.4° | 50.0° |
| C20 | N06 | C21 | H7 | 179.3° | 180.0° |
| N06 | C20 | C22 | H8 | 179.5° | 180.0° |
| C21 | N06 | C14 | C13 | 115.4° | 50.0° |
| C21 | N06 | C14 | C17 | 63.4° | 130.0° |
| C21 | N06 | C20 | H6 | 179.4° | 180.0° |
| C15 | C13 | C14 | N06 | 179.6° | 180.0° |
| C13 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C13 | C14 | C17 | 0.7° | 0.0° |
| C13 | C15 | C16 | C19 | 179.9° | 180.0° |
| C13 | C15 | C16 | C18 | 0.0° | 0.1° |
| C15 | C13 | N05 | H16 | 92.9° | 145.3° |
| C13 | C14 | N06 | C17 | 178.9° | 180.0° |
| C14 | C13 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C17 | C18 | 0.7° | 0.0° |
| C14 | C13 | C15 | H4 | 179.6° | 180.0° |
| C13 | C14 | C17 | H5 | 179.3° | 180.0° |
| C14 | C13 | N05 | H16 | 87.8° | 34.9° |
| N06 | C14 | C17 | C18 | 179.5° | 180.0° |
| N06 | C14 | C17 | H5 | 0.4° | 0.0° |
| C14 | N06 | C20 | H6 | 0.9° | 0.1° |
| C14 | N06 | C21 | H7 | 0.8° | 0.0° |
| C15 | C16 | C19 | F03 | 2.7° | 150.0° |
| C15 | C16 | C19 | C18 | 179.9° | 180.0° |
| C15 | C16 | C18 | C17 | 0.1° | 0.0° |
| C15 | C16 | C19 | F02 | 123.2° | 90.0° |
| C15 | C16 | C19 | F01 | 117.1° | 30.0° |
| C15 | C16 | C18 | H15 | 179.9° | 180.0° |
| C14 | C17 | C18 | C16 | 0.2° | 0.0° |
| C14 | C17 | C18 | H5 | 180.0° | 180.0° |
| C14 | C17 | C18 | H15 | 179.8° | 180.0° |
| F03 | C19 | C16 | F02 | 120.5° | 119.9° |
| F03 | C19 | C16 | F01 | 119.8° | 120.1° |
| F03 | C19 | C16 | C18 | 177.2° | 29.9° |
| F03 | C19 | F02 | F01 | 105.4° | 120.0° |
| C19 | C16 | C18 | C17 | 180.0° | 180.0° |
| C16 | C19 | F02 | F01 | 126.8° | 120.0° |
| C19 | C16 | C15 | H4 | 0.1° | 0.0° |
| C19 | C16 | C18 | H15 | 0.0° | 0.0° |
| C16 | C18 | C17 | H15 | 180.0° | 180.0° |
| C18 | C16 | C19 | F02 | 56.8° | 90.0° |
| C18 | C16 | C19 | F01 | 62.9° | 150.0° |
| C18 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C18 | C17 | H5 | 179.7° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H5 | C17 | C18 | H15 | 0.3° | 0.0° |
| H6 | C20 | C22 | H8 | 0.5° | 0.2° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
