A1AVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S23 | doub | 1.42Å | 1.54Å | |
| O22 | S23 | sing | 1.52Å | 1.63Å | |
| O22 | C21 | sing | 1.36Å | 1.40Å | |
| S23 | O26 | doub | 1.42Å | 1.51Å | |
| S23 | O25 | sing | 1.52Å | 1.52Å | |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | O17 | sing | 1.36Å | 1.39Å | |
| O17 | C16 | sing | 1.43Å | 1.38Å | |
| F30 | C29 | sing | 1.35Å | 1.36Å | |
| C29 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C31 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N10 | C06 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.36Å | Aromatic |
| O04 | S02 | doub | 1.42Å | 1.47Å | |
| N05 | C06 | sing | 1.40Å | 1.46Å | |
| N05 | S02 | sing | 1.66Å | 1.70Å | |
| C11 | N09 | sing | 1.40Å | 1.32Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.36Å | |
| C06 | N07 | sing | 1.34Å | 1.33Å | Aromatic |
| N09 | C08 | sing | 1.35Å | 1.33Å | Aromatic |
| S02 | C01 | sing | 1.81Å | 1.82Å | |
| S02 | O03 | doub | 1.42Å | 1.47Å | |
| N07 | C08 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| N05 | H13 | sing | 0.97Å | 1.00Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S23 | O22 | 111.6° | 106.4° |
| O24 | S23 | O26 | 110.5° | 123.2° |
| O24 | S23 | O25 | 117.5° | 106.4° |
| S23 | O22 | C21 | 119.1° | 114.1° |
| O22 | S23 | O26 | 107.0° | 106.4° |
| O22 | S23 | O25 | 107.1° | 107.2° |
| O22 | C21 | C20 | 113.8° | 120.0° |
| O22 | C21 | C27 | 125.6° | 120.0° |
| O26 | S23 | O25 | 102.3° | 106.4° |
| S23 | O25 | H14 | 109.5° | 114.0° |
| C21 | C20 | C19 | 119.9° | 120.0° |
| C20 | C21 | C27 | 120.6° | 120.0° |
| C21 | C20 | H1 | 120.1° | 120.0° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | H1 | 120.0° | 119.9° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C21 | C27 | C28 | 119.9° | 120.0° |
| C21 | C27 | H11 | 120.1° | 120.0° |
| C19 | C18 | C28 | 121.5° | 120.0° |
| C19 | C18 | O17 | 114.4° | 120.0° |
| C18 | C19 | H10 | 120.0° | 120.0° |
| C27 | C28 | C18 | 118.0° | 120.0° |
| C27 | C28 | H2 | 121.0° | 120.0° |
| C28 | C27 | H11 | 120.0° | 120.0° |
| C28 | C18 | O17 | 124.1° | 120.0° |
| C18 | C28 | H2 | 121.0° | 120.0° |
| C18 | O17 | C16 | 117.6° | 117.0° |
| O17 | C16 | C15 | 101.6° | 109.5° |
| O17 | C16 | H8 | 111.4° | 109.5° |
| O17 | C16 | H9 | 111.4° | 109.4° |
| F30 | C29 | C31 | 119.8° | 119.9° |
| F30 | C29 | C15 | 120.1° | 120.0° |
| C31 | C29 | C15 | 120.1° | 120.0° |
| C29 | C31 | C11 | 119.3° | 119.9° |
| C29 | C31 | H12 | 120.3° | 120.0° |
| C29 | C15 | C16 | 120.4° | 119.9° |
| C29 | C15 | C13 | 120.2° | 120.1° |
| C16 | C15 | C13 | 119.4° | 119.9° |
| C15 | C16 | H8 | 111.4° | 109.5° |
| C15 | C16 | H9 | 111.4° | 109.5° |
| C31 | C11 | N09 | 119.9° | 120.0° |
| C31 | C11 | C12 | 120.6° | 120.0° |
| C11 | C31 | H12 | 120.3° | 120.1° |
| C15 | C13 | C12 | 119.8° | 120.0° |
| C15 | C13 | F14 | 120.8° | 120.0° |
| C06 | N10 | N09 | 106.7° | 106.8° |
| N10 | C06 | N05 | 122.6° | 125.6° |
| N10 | C06 | N07 | 109.3° | 108.8° |
| N10 | N09 | C11 | 124.0° | 126.8° |
| N10 | N09 | C08 | 108.1° | 106.4° |
| O04 | S02 | N05 | 110.5° | 104.3° |
| O04 | S02 | C01 | 112.1° | 110.5° |
| O04 | S02 | O03 | 101.9° | 121.0° |
| C06 | N05 | S02 | 120.7° | 120.0° |
| N05 | C06 | N07 | 128.1° | 125.6° |
| C06 | N05 | H13 | 106.6° | 120.0° |
| N05 | S02 | C01 | 109.9° | 104.5° |
| N05 | S02 | O03 | 111.2° | 104.3° |
| S02 | N05 | H13 | 106.6° | 120.0° |
| N09 | C11 | C12 | 119.5° | 120.0° |
| C11 | N09 | C08 | 127.9° | 126.8° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | H7 | 120.0° | 120.1° |
| C12 | C13 | F14 | 119.4° | 120.0° |
| C13 | C12 | H7 | 120.0° | 120.0° |
| C06 | N07 | C08 | 107.8° | 109.8° |
| N09 | C08 | N07 | 108.1° | 108.2° |
| N09 | C08 | H6 | 126.0° | 125.9° |
| C01 | S02 | O03 | 111.2° | 110.5° |
| S02 | C01 | H3 | 109.5° | 109.4° |
| S02 | C01 | H4 | 109.5° | 109.5° |
| S02 | C01 | H5 | 109.5° | 109.4° |
| N07 | C08 | H6 | 126.0° | 125.9° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S23 | O22 | O26 | 121.0° | 133.0° |
| O24 | S23 | O22 | O25 | 129.9° | 113.5° |
| O24 | S23 | O22 | C21 | 155.2° | 38.5° |
| O24 | S23 | O26 | O25 | 125.8° | 122.9° |
| O24 | S23 | O25 | H14 | 121.1° | 66.5° |
| O22 | S23 | O26 | O25 | 112.4° | 114.1° |
| S23 | O22 | C21 | C20 | 170.0° | 89.9° |
| S23 | O22 | C21 | C27 | 10.6° | 90.0° |
| O22 | S23 | O25 | H14 | 112.3° | 180.0° |
| C21 | O22 | S23 | O26 | 34.1° | 171.5° |
| C21 | O22 | S23 | O25 | 74.9° | 75.0° |
| O22 | C21 | C20 | C27 | 179.4° | 179.9° |
| O22 | C21 | C20 | C19 | 179.5° | 180.0° |
| O22 | C21 | C27 | C28 | 179.9° | 180.0° |
| O22 | C21 | C20 | H1 | 0.5° | 0.2° |
| O22 | C21 | C27 | H11 | 0.1° | 0.1° |
| O26 | S23 | O25 | H14 | 0.0° | 66.4° |
| C21 | C20 | C19 | H1 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C21 | C27 | C28 | 0.8° | 0.0° |
| C21 | C20 | C19 | H10 | 179.4° | 180.0° |
| C20 | C21 | C27 | H11 | 179.2° | 180.0° |
| C19 | C20 | C21 | C27 | 0.1° | 0.0° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C28 | 0.7° | 0.1° |
| C20 | C19 | C18 | O17 | 179.7° | 180.0° |
| C21 | C27 | C28 | H11 | 180.0° | 180.0° |
| C21 | C27 | C28 | C18 | 0.7° | 0.0° |
| C27 | C21 | C20 | H1 | 179.9° | 179.7° |
| C21 | C27 | C28 | H2 | 179.3° | 179.9° |
| C19 | C18 | C28 | C27 | 0.1° | 0.1° |
| C19 | C18 | C28 | O17 | 179.5° | 179.9° |
| C19 | C18 | O17 | C16 | 169.5° | 0.0° |
| C18 | C19 | C20 | H1 | 179.4° | 179.8° |
| C19 | C18 | C28 | H2 | 179.9° | 180.0° |
| C27 | C28 | C18 | H2 | 180.0° | 179.9° |
| C27 | C28 | C18 | O17 | 179.6° | 180.0° |
| C28 | C18 | O17 | C16 | 11.0° | 180.0° |
| C28 | C18 | C19 | H10 | 179.3° | 179.9° |
| C18 | C28 | C27 | H11 | 179.4° | 179.9° |
| C18 | O17 | C16 | C15 | 175.1° | 180.0° |
| O17 | C18 | C28 | H2 | 0.5° | 0.1° |
| C18 | O17 | C16 | H8 | 66.2° | 60.0° |
| C18 | O17 | C16 | H9 | 56.4° | 60.0° |
| O17 | C18 | C19 | H10 | 0.2° | 0.0° |
| O17 | C16 | C15 | C29 | 79.6° | 90.0° |
| O17 | C16 | C15 | H8 | 118.7° | 120.0° |
| O17 | C16 | C15 | H9 | 118.7° | 120.0° |
| O17 | C16 | C15 | C13 | 99.9° | 90.0° |
| O17 | C16 | H8 | H9 | 123.6° | 120.0° |
| F30 | C29 | C31 | C15 | 179.5° | 179.7° |
| F30 | C29 | C15 | C16 | 0.1° | 0.3° |
| F30 | C29 | C31 | C11 | 179.9° | 180.0° |
| F30 | C29 | C15 | C13 | 179.5° | 179.7° |
| F30 | C29 | C31 | H12 | 0.1° | 0.3° |
| C31 | C29 | C15 | C16 | 179.5° | 180.0° |
| C29 | C31 | C11 | H12 | 180.0° | 179.7° |
| C31 | C29 | C15 | C13 | 1.0° | 0.0° |
| C29 | C31 | C11 | N09 | 179.4° | 179.9° |
| C29 | C31 | C11 | C12 | 0.4° | 0.5° |
| C29 | C15 | C16 | C13 | 179.5° | 180.0° |
| C15 | C29 | C31 | C11 | 0.4° | 0.3° |
| C29 | C15 | C13 | C12 | 0.8° | 0.0° |
| C29 | C15 | C13 | F14 | 179.9° | 179.7° |
| C29 | C15 | C16 | H8 | 161.7° | 30.0° |
| C29 | C15 | C16 | H9 | 39.1° | 150.0° |
| C15 | C29 | C31 | H12 | 179.6° | 180.0° |
| C16 | C15 | C13 | C12 | 179.7° | 180.0° |
| C16 | C15 | C13 | F14 | 0.4° | 0.3° |
| C15 | C16 | H8 | H9 | 123.7° | 120.0° |
| C31 | C11 | N09 | N10 | 25.7° | 179.5° |
| C31 | C11 | N09 | C12 | 179.0° | 179.5° |
| C31 | C11 | C12 | C13 | 0.5° | 0.5° |
| C31 | C11 | N09 | C08 | 154.7° | 0.5° |
| C31 | C11 | C12 | H7 | 179.4° | 179.4° |
| C15 | C13 | C12 | C11 | 0.1° | 0.2° |
| C15 | C13 | C12 | F14 | 179.3° | 179.7° |
| C15 | C13 | C12 | H7 | 179.9° | 179.7° |
| C13 | C15 | C16 | H8 | 18.8° | 150.0° |
| C13 | C15 | C16 | H9 | 141.4° | 30.0° |
| N10 | C06 | N05 | N07 | 179.3° | 179.7° |
| N10 | C06 | N05 | S02 | 168.3° | 165.3° |
| C06 | N10 | N09 | C11 | 179.7° | 179.8° |
| C06 | N10 | N09 | C08 | 0.0° | 0.2° |
| N10 | C06 | N07 | C08 | 0.3° | 0.2° |
| N10 | C06 | N05 | H13 | 70.2° | 14.7° |
| N09 | N10 | C06 | N05 | 179.6° | 179.7° |
| N10 | N09 | C11 | C08 | 179.6° | 180.0° |
| N10 | N09 | C11 | C12 | 153.3° | 0.0° |
| N09 | N10 | C06 | N07 | 0.2° | 0.0° |
| N10 | N09 | C08 | N07 | 0.2° | 0.4° |
| N10 | N09 | C08 | H6 | 179.8° | 180.0° |
| O04 | S02 | N05 | C06 | 92.0° | 178.9° |
| O04 | S02 | N05 | C01 | 124.1° | 116.1° |
| O04 | S02 | N05 | O03 | 112.4° | 127.9° |
| O04 | S02 | C01 | O03 | 113.3° | 136.7° |
| O04 | S02 | C01 | H3 | 180.0° | 51.7° |
| O04 | S02 | C01 | H4 | 60.0° | 68.3° |
| O04 | S02 | C01 | H5 | 60.0° | 171.6° |
| O04 | S02 | N05 | H13 | 146.5° | 1.1° |
| C06 | N05 | S02 | H13 | 121.5° | 180.0° |
| C06 | N05 | S02 | C01 | 143.9° | 65.0° |
| C06 | N05 | S02 | O03 | 20.4° | 51.1° |
| N05 | C06 | N07 | C08 | 179.7° | 180.0° |
| S02 | N05 | C06 | N07 | 12.4° | 15.0° |
| N05 | S02 | C01 | O03 | 123.5° | 111.6° |
| N05 | S02 | C01 | H3 | 56.8° | 60.0° |
| N05 | S02 | C01 | H4 | 63.2° | 180.0° |
| N05 | S02 | C01 | H5 | 176.9° | 60.0° |
| N09 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | N09 | C08 | N07 | 179.9° | 179.6° |
| C11 | N09 | C08 | H6 | 0.1° | 0.0° |
| N09 | C11 | C12 | H7 | 0.5° | 0.1° |
| N09 | C11 | C31 | H12 | 0.6° | 0.2° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | F14 | 179.4° | 180.0° |
| C12 | C11 | N09 | C08 | 26.3° | 180.0° |
| C12 | C11 | C31 | H12 | 179.6° | 179.7° |
| F14 | C13 | C12 | H7 | 0.6° | 0.0° |
| C06 | N07 | C08 | N09 | 0.3° | 0.4° |
| C06 | N07 | C08 | H6 | 179.7° | 180.0° |
| N07 | C06 | N05 | H13 | 109.1° | 165.0° |
| N09 | C08 | N07 | H6 | 180.0° | 179.6° |
| S02 | C01 | H3 | H4 | 120.0° | 120.0° |
| S02 | C01 | H3 | H5 | 120.0° | 119.9° |
| S02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | S02 | N05 | H13 | 22.4° | 115.0° |
| O03 | S02 | C01 | H3 | 66.7° | 171.6° |
| O03 | S02 | C01 | H4 | 173.3° | 68.4° |
| O03 | S02 | C01 | H5 | 53.4° | 51.7° |
| O03 | S02 | N05 | H13 | 101.1° | 128.9° |
| H1 | C20 | C19 | H10 | 0.6° | 0.2° |
| H2 | C28 | C27 | H11 | 0.7° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
