A1BQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F33 | C31 | sing | 1.40Å | 1.37Å | |
| O09 | C08 | doub | 1.22Å | 1.19Å | |
| C01 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.48Å | 1.53Å | |
| C08 | N07 | sing | 1.35Å | 1.46Å | |
| C31 | C02 | sing | 1.51Å | 1.53Å | |
| C31 | F34 | sing | 1.40Å | 1.36Å | |
| C31 | F32 | sing | 1.40Å | 1.36Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| C05 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | N07 | sing | 1.47Å | 1.45Å | |
| C19 | C12 | sing | 1.42Å | 1.36Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| N07 | C22 | sing | 1.46Å | 1.45Å | |
| N18 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.51Å | 1.53Å | |
| N29 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| N29 | C28 | sing | 1.32Å | 1.32Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.32Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.32Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| N17 | H20 | sing | 0.97Å | 1.00Å | |
| N17 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F33 | C31 | C02 | 108.5° | 109.5° |
| F33 | C31 | F34 | 109.3° | 109.5° |
| F33 | C31 | F32 | 109.4° | 109.5° |
| O09 | C08 | C10 | 121.8° | 120.0° |
| O09 | C08 | N07 | 120.4° | 120.0° |
| C30 | C01 | C02 | 119.8° | 118.4° |
| C01 | C30 | C05 | 117.9° | 119.2° |
| C30 | C01 | H1 | 120.1° | 120.8° |
| C01 | C30 | H19 | 121.1° | 120.4° |
| C01 | C02 | C31 | 120.3° | 120.4° |
| C01 | C02 | C03 | 118.4° | 119.2° |
| C02 | C01 | H1 | 120.1° | 120.8° |
| C30 | C05 | C06 | 119.4° | 119.6° |
| C30 | C05 | N04 | 121.8° | 120.8° |
| C05 | C30 | H19 | 121.0° | 120.4° |
| C10 | C08 | N07 | 117.7° | 120.0° |
| C08 | C10 | C21 | 117.6° | 119.8° |
| C08 | C10 | C11 | 122.2° | 119.8° |
| C08 | N07 | C06 | 121.2° | 120.0° |
| C08 | N07 | C22 | 120.5° | 120.0° |
| C02 | C31 | F34 | 109.9° | 109.5° |
| C02 | C31 | F32 | 110.4° | 109.5° |
| C31 | C02 | C03 | 121.3° | 120.5° |
| F34 | C31 | F32 | 109.3° | 109.4° |
| C02 | C03 | N04 | 121.0° | 120.8° |
| C02 | C03 | H2 | 119.5° | 119.6° |
| C10 | C21 | C20 | 120.0° | 120.9° |
| C21 | C10 | C11 | 120.1° | 120.4° |
| C10 | C21 | H11 | 120.0° | 119.6° |
| C21 | C20 | C19 | 120.0° | 120.1° |
| C21 | C20 | H10 | 120.0° | 119.9° |
| C20 | C21 | H11 | 120.0° | 119.5° |
| C10 | C11 | C12 | 119.8° | 119.5° |
| C10 | C11 | H5 | 120.1° | 120.3° |
| C20 | C19 | C12 | 120.3° | 119.5° |
| C20 | C19 | N18 | 118.3° | 120.7° |
| C19 | C20 | H10 | 120.0° | 120.0° |
| C11 | C12 | C19 | 119.8° | 119.7° |
| C11 | C12 | C13 | 120.8° | 121.1° |
| C12 | C11 | H5 | 120.1° | 120.2° |
| C06 | C05 | N04 | 118.8° | 119.6° |
| C05 | C06 | N07 | 114.5° | 109.5° |
| C05 | C06 | H3 | 108.2° | 109.5° |
| C05 | C06 | H4 | 108.2° | 109.5° |
| C05 | N04 | C03 | 121.1° | 121.7° |
| C06 | N07 | C22 | 118.2° | 120.0° |
| N07 | C06 | H3 | 108.2° | 109.4° |
| N07 | C06 | H4 | 108.2° | 109.5° |
| C12 | C19 | N18 | 121.3° | 119.8° |
| C19 | C12 | C13 | 119.4° | 119.2° |
| C19 | N18 | C16 | 120.5° | 121.3° |
| C12 | C13 | C14 | 117.9° | 118.3° |
| C12 | C13 | H6 | 121.0° | 120.8° |
| N07 | C22 | C23 | 111.2° | 109.5° |
| N07 | C22 | C24 | 108.3° | 109.5° |
| N07 | C22 | H12 | 109.7° | 109.5° |
| N18 | C16 | C14 | 121.6° | 121.6° |
| N18 | C16 | N17 | 118.4° | 119.2° |
| N04 | C03 | H2 | 119.5° | 119.6° |
| C13 | C14 | C16 | 119.2° | 119.9° |
| C13 | C14 | C15 | 120.4° | 120.1° |
| C14 | C13 | H6 | 121.1° | 120.9° |
| C14 | C16 | N17 | 119.9° | 119.2° |
| C16 | C14 | C15 | 120.4° | 120.1° |
| C16 | N17 | H20 | 109.5° | 120.0° |
| C16 | N17 | H21 | 109.5° | 120.0° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.4° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C23 | C22 | C24 | 110.3° | 109.5° |
| C23 | C22 | H12 | 108.7° | 109.4° |
| C22 | C23 | H13 | 109.5° | 109.5° |
| C22 | C23 | H14 | 109.4° | 109.5° |
| C22 | C23 | H15 | 109.4° | 109.5° |
| C22 | C24 | N29 | 118.9° | 119.1° |
| C22 | C24 | N25 | 119.7° | 119.1° |
| C24 | C22 | H12 | 108.7° | 109.5° |
| C24 | N29 | C28 | 120.7° | 120.8° |
| N29 | C24 | N25 | 121.5° | 121.8° |
| N29 | C28 | C27 | 119.2° | 119.1° |
| N29 | C28 | H18 | 120.4° | 120.4° |
| C24 | N25 | C26 | 121.4° | 120.8° |
| C28 | C27 | C26 | 118.8° | 118.4° |
| C28 | C27 | H17 | 120.6° | 120.8° |
| C27 | C28 | H18 | 120.4° | 120.5° |
| N25 | C26 | C27 | 118.5° | 119.1° |
| N25 | C26 | H16 | 120.7° | 120.5° |
| C27 | C26 | H16 | 120.7° | 120.4° |
| C26 | C27 | H17 | 120.6° | 120.8° |
| H3 | C06 | H4 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H20 | N17 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F33 | C31 | C02 | C01 | 38.8° | 30.0° |
| F33 | C31 | C02 | F34 | 119.4° | 120.1° |
| F33 | C31 | C02 | F32 | 119.9° | 120.0° |
| F33 | C31 | F34 | F32 | 119.7° | 120.0° |
| F33 | C31 | C02 | C03 | 140.9° | 150.0° |
| O09 | C08 | C10 | N07 | 178.5° | 180.0° |
| O09 | C08 | C10 | C21 | 77.3° | 128.6° |
| O09 | C08 | C10 | C11 | 104.7° | 51.2° |
| O09 | C08 | N07 | C06 | 0.4° | 39.9° |
| O09 | C08 | N07 | C22 | 178.2° | 140.2° |
| C30 | C01 | C02 | H1 | 180.0° | 179.6° |
| C01 | C30 | C05 | H19 | 180.0° | 180.0° |
| C30 | C01 | C02 | C31 | 179.7° | 180.0° |
| C30 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C30 | C05 | C06 | 179.5° | 180.0° |
| C01 | C30 | C05 | N04 | 0.1° | 0.1° |
| C02 | C01 | C30 | C05 | 0.1° | 0.1° |
| C01 | C02 | C31 | C03 | 179.8° | 180.0° |
| C01 | C02 | C31 | F34 | 158.3° | 90.1° |
| C01 | C02 | C31 | F32 | 81.1° | 150.0° |
| C01 | C02 | C03 | N04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C30 | H19 | 179.9° | 179.9° |
| C30 | C05 | C06 | N04 | 179.4° | 179.9° |
| C30 | C05 | C06 | N07 | 55.0° | 95.1° |
| C30 | C05 | N04 | C03 | 0.1° | 0.1° |
| C05 | C30 | C01 | H1 | 179.9° | 179.7° |
| C30 | C05 | C06 | H3 | 65.7° | 145.0° |
| C30 | C05 | C06 | H4 | 175.7° | 24.9° |
| C08 | C10 | C21 | C11 | 178.1° | 179.8° |
| C08 | C10 | C21 | C20 | 178.5° | 179.7° |
| C08 | C10 | C11 | C12 | 178.3° | 180.0° |
| C10 | C08 | N07 | C06 | 178.1° | 140.2° |
| C10 | C08 | N07 | C22 | 0.4° | 39.8° |
| C08 | C10 | C11 | H5 | 1.7° | 0.0° |
| C08 | C10 | C21 | H11 | 1.5° | 0.0° |
| N07 | C08 | C10 | C21 | 101.2° | 51.4° |
| N07 | C08 | C10 | C11 | 76.8° | 128.8° |
| C08 | N07 | C06 | C05 | 88.3° | 90.0° |
| C08 | N07 | C06 | C22 | 177.8° | 180.0° |
| C08 | N07 | C22 | C23 | 119.0° | 61.5° |
| C08 | N07 | C22 | C24 | 119.7° | 58.5° |
| C08 | N07 | C06 | H3 | 32.4° | 30.0° |
| C08 | N07 | C06 | H4 | 150.9° | 150.0° |
| C08 | N07 | C22 | H12 | 1.2° | 178.5° |
| C02 | C31 | F34 | F32 | 121.3° | 120.0° |
| C31 | C02 | C03 | N04 | 179.7° | 180.0° |
| C31 | C02 | C01 | H1 | 0.3° | 0.3° |
| C31 | C02 | C03 | H2 | 0.3° | 0.0° |
| F34 | C31 | C02 | C03 | 21.5° | 90.0° |
| F32 | C31 | C02 | C03 | 99.2° | 30.0° |
| C02 | C03 | N04 | C05 | 0.0° | 0.0° |
| C02 | C03 | N04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C10 | C21 | C20 | H11 | 180.0° | 179.7° |
| C10 | C21 | C20 | C19 | 0.2° | 0.7° |
| C21 | C10 | C11 | C12 | 0.3° | 0.2° |
| C21 | C10 | C11 | H5 | 179.7° | 179.8° |
| C10 | C21 | C20 | H10 | 179.8° | 179.8° |
| C20 | C21 | C10 | C11 | 0.4° | 0.6° |
| C21 | C20 | C19 | H10 | 180.0° | 179.5° |
| C21 | C20 | C19 | C12 | 0.2° | 0.4° |
| C21 | C20 | C19 | N18 | 179.6° | 179.6° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C19 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 179.3° | 179.9° |
| C11 | C10 | C21 | H11 | 179.6° | 179.8° |
| C20 | C19 | C12 | C11 | 0.4° | 0.1° |
| C20 | C19 | C12 | N18 | 179.8° | 179.9° |
| C20 | C19 | C12 | C13 | 179.6° | 180.0° |
| C20 | C19 | N18 | C16 | 179.6° | 180.0° |
| C19 | C20 | C21 | H11 | 179.8° | 179.7° |
| C11 | C12 | C19 | C13 | 179.2° | 179.9° |
| C11 | C12 | C19 | N18 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 180.0° | 179.9° |
| C11 | C12 | C13 | H6 | 0.0° | 0.1° |
| C05 | C06 | N07 | H3 | 120.8° | 120.0° |
| C05 | C06 | N07 | H4 | 120.7° | 120.0° |
| C05 | C06 | N07 | C22 | 93.8° | 90.0° |
| C06 | C05 | N04 | C03 | 179.4° | 180.0° |
| C05 | C06 | H3 | H4 | 117.7° | 120.0° |
| C06 | C05 | C30 | H19 | 0.5° | 0.0° |
| N04 | C05 | C06 | N07 | 125.6° | 85.0° |
| C05 | N04 | C03 | H2 | 180.0° | 180.0° |
| N04 | C05 | C06 | H3 | 113.7° | 34.9° |
| N04 | C05 | C06 | H4 | 4.9° | 155.0° |
| N04 | C05 | C30 | H19 | 179.9° | 179.9° |
| C06 | N07 | C22 | C23 | 63.2° | 118.5° |
| C06 | N07 | C22 | C24 | 58.2° | 121.5° |
| N07 | C06 | H3 | H4 | 117.7° | 120.0° |
| C06 | N07 | C22 | H12 | 176.6° | 1.4° |
| C12 | C19 | N18 | C16 | 0.5° | 0.0° |
| C19 | C12 | C13 | C14 | 0.9° | 0.0° |
| C19 | C12 | C11 | H5 | 179.9° | 180.0° |
| C19 | C12 | C13 | H6 | 179.2° | 180.0° |
| C12 | C19 | C20 | H10 | 179.8° | 180.0° |
| N18 | C19 | C12 | C13 | 0.3° | 0.1° |
| C19 | N18 | C16 | C14 | 0.8° | 0.0° |
| C19 | N18 | C16 | N17 | 179.3° | 180.0° |
| N18 | C19 | C20 | H10 | 0.4° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 0.6° | 0.0° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | C12 | C11 | H5 | 0.7° | 0.1° |
| N07 | C22 | C23 | C24 | 120.1° | 120.0° |
| N07 | C22 | C23 | H12 | 120.8° | 120.0° |
| N07 | C22 | C24 | H12 | 119.1° | 120.0° |
| N07 | C22 | C24 | N29 | 57.3° | 0.1° |
| N07 | C22 | C24 | N25 | 123.2° | 179.6° |
| C22 | N07 | C06 | H3 | 145.4° | 150.0° |
| C22 | N07 | C06 | H4 | 26.9° | 30.0° |
| N07 | C22 | C23 | H13 | 180.0° | 19.6° |
| N07 | C22 | C23 | H14 | 60.0° | 100.5° |
| N07 | C22 | C23 | H15 | 60.0° | 139.5° |
| N18 | C16 | C14 | C13 | 0.2° | 0.0° |
| N18 | C16 | C14 | N17 | 179.9° | 180.0° |
| N18 | C16 | C14 | C15 | 179.5° | 180.0° |
| N18 | C16 | N17 | H20 | 0.0° | 180.0° |
| N18 | C16 | N17 | H21 | 120.0° | 0.0° |
| C13 | C14 | C16 | C15 | 179.7° | 180.0° |
| C13 | C14 | C16 | N17 | 179.9° | 180.0° |
| C13 | C14 | C15 | H7 | 89.9° | 90.0° |
| C13 | C14 | C15 | H8 | 150.1° | 150.0° |
| C13 | C14 | C15 | H9 | 30.1° | 30.0° |
| C16 | C14 | C13 | H6 | 179.4° | 180.0° |
| C16 | C14 | C15 | H7 | 89.9° | 90.0° |
| C16 | C14 | C15 | H8 | 30.2° | 30.0° |
| C16 | C14 | C15 | H9 | 150.1° | 150.0° |
| C14 | C16 | N17 | H20 | 179.9° | 0.0° |
| C14 | C16 | N17 | H21 | 60.1° | 179.9° |
| N17 | C16 | C14 | C15 | 0.4° | 0.0° |
| C16 | N17 | H20 | H21 | 120.0° | 179.9° |
| C15 | C14 | C13 | H6 | 0.3° | 0.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C23 | C22 | C24 | H12 | 119.0° | 120.0° |
| C23 | C22 | C24 | N29 | 179.1° | 119.9° |
| C23 | C22 | C24 | N25 | 1.3° | 60.4° |
| C22 | C23 | H13 | H14 | 120.0° | 120.1° |
| C22 | C23 | H13 | H15 | 120.0° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 120.0° |
| C22 | C24 | N29 | N25 | 179.5° | 179.7° |
| C22 | C24 | N29 | C28 | 179.9° | 180.0° |
| C22 | C24 | N25 | C26 | 179.6° | 180.0° |
| C24 | C22 | C23 | H13 | 59.9° | 100.5° |
| C24 | C22 | C23 | H14 | 60.1° | 139.5° |
| C24 | C22 | C23 | H15 | 179.9° | 19.5° |
| C24 | N29 | C28 | C27 | 0.5° | 0.0° |
| N29 | C24 | N25 | C26 | 0.1° | 0.3° |
| N29 | C24 | C22 | H12 | 61.8° | 120.2° |
| C24 | N29 | C28 | H18 | 179.5° | 179.7° |
| C28 | N29 | C24 | N25 | 0.3° | 0.3° |
| N29 | C28 | C27 | H18 | 180.0° | 179.7° |
| N29 | C28 | C27 | C26 | 0.5° | 0.3° |
| N29 | C28 | C27 | H17 | 179.5° | 180.0° |
| C24 | N25 | C26 | C27 | 0.1° | 0.0° |
| N25 | C24 | C22 | H12 | 117.7° | 59.6° |
| C24 | N25 | C26 | H16 | 179.9° | 180.0° |
| C28 | C27 | C26 | N25 | 0.3° | 0.3° |
| C28 | C27 | C26 | H17 | 180.0° | 179.7° |
| C28 | C27 | C26 | H16 | 179.8° | 179.7° |
| N25 | C26 | C27 | H16 | 180.0° | 180.0° |
| N25 | C26 | C27 | H17 | 179.7° | 180.0° |
| C26 | C27 | C28 | H18 | 179.6° | 180.0° |
| H1 | C01 | C30 | H19 | 0.1° | 0.3° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | C21 | H11 | 0.1° | 0.1° |
| H12 | C22 | C23 | H13 | 59.2° | 139.6° |
| H12 | C22 | C23 | H14 | 179.2° | 19.5° |
| H12 | C22 | C23 | H15 | 60.8° | 100.5° |
| H13 | C23 | H14 | H15 | 120.0° | 119.9° |
| H16 | C26 | C27 | H17 | 0.2° | 0.0° |
| H17 | C27 | C28 | H18 | 0.4° | 0.3° |
