A1B6Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.18Å | |
| F17 | C16 | sing | 1.40Å | 1.36Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.48Å | 1.53Å | |
| C02 | N04 | sing | 1.35Å | 1.46Å | |
| C16 | C13 | sing | 1.51Å | 1.53Å | |
| C16 | F19 | sing | 1.40Å | 1.36Å | |
| C16 | F18 | sing | 1.40Å | 1.37Å | |
| C01 | C30 | doub | 1.41Å | 1.40Å | Aromatic |
| C01 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C29 | C28 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C10 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C28 | sing | 1.42Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| C28 | N26 | sing | 1.34Å | 1.36Å | Aromatic |
| C09 | N04 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | doub | 1.36Å | 1.40Å | Aromatic |
| N26 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C27 | sing | 1.51Å | 1.53Å | |
| C14 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| N04 | C05 | sing | 1.46Å | 1.45Å | |
| C24 | N25 | sing | 1.39Å | 1.45Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C06 | C08 | sing | 1.53Å | 1.53Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| N25 | H22 | sing | 0.97Å | 1.00Å | |
| N25 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C01 | 119.7° | 120.0° |
| O03 | C02 | N04 | 119.9° | 120.0° |
| F17 | C16 | C13 | 109.4° | 109.5° |
| F17 | C16 | F19 | 109.2° | 109.4° |
| F17 | C16 | F18 | 109.3° | 109.4° |
| C11 | C12 | C13 | 117.3° | 118.4° |
| C12 | C11 | C10 | 120.1° | 119.2° |
| C12 | C11 | H12 | 119.9° | 120.4° |
| C11 | C12 | H13 | 121.4° | 120.8° |
| C12 | C13 | C16 | 120.2° | 120.4° |
| C12 | C13 | C14 | 119.9° | 119.2° |
| C13 | C12 | H13 | 121.3° | 120.8° |
| C11 | C10 | C09 | 120.7° | 119.7° |
| C11 | C10 | N15 | 120.7° | 120.7° |
| C10 | C11 | H12 | 120.0° | 120.4° |
| C01 | C02 | N04 | 120.4° | 120.0° |
| C02 | C01 | C30 | 118.4° | 119.9° |
| C02 | C01 | C20 | 121.5° | 119.8° |
| C02 | N04 | C09 | 119.9° | 120.0° |
| C02 | N04 | C05 | 119.8° | 120.0° |
| C13 | C16 | F19 | 109.7° | 109.5° |
| C13 | C16 | F18 | 109.2° | 109.5° |
| C16 | C13 | C14 | 119.9° | 120.4° |
| F19 | C16 | F18 | 109.9° | 109.4° |
| C30 | C01 | C20 | 120.1° | 120.3° |
| C01 | C30 | C29 | 120.3° | 120.9° |
| C01 | C30 | H21 | 119.9° | 119.5° |
| C01 | C20 | C21 | 119.7° | 119.4° |
| C01 | C20 | H15 | 120.2° | 120.3° |
| C13 | C14 | N15 | 121.0° | 120.7° |
| C13 | C14 | H14 | 119.5° | 119.6° |
| C30 | C29 | C28 | 119.7° | 120.1° |
| C30 | C29 | H20 | 120.1° | 120.0° |
| C29 | C30 | H21 | 119.9° | 119.6° |
| C20 | C21 | C28 | 120.0° | 119.7° |
| C20 | C21 | C22 | 120.2° | 121.1° |
| C21 | C20 | H15 | 120.1° | 120.3° |
| C29 | C28 | C21 | 120.2° | 119.5° |
| C29 | C28 | N26 | 119.1° | 120.7° |
| C28 | C29 | H20 | 120.1° | 119.9° |
| C09 | C10 | N15 | 118.6° | 119.6° |
| C10 | C09 | N04 | 114.6° | 109.5° |
| C10 | C09 | H10 | 108.2° | 109.5° |
| C10 | C09 | H11 | 108.1° | 109.5° |
| C10 | N15 | C14 | 121.0° | 121.8° |
| C28 | C21 | C22 | 119.8° | 119.2° |
| C21 | C28 | N26 | 120.7° | 119.8° |
| C21 | C22 | C23 | 117.6° | 118.3° |
| C21 | C22 | H16 | 121.2° | 120.9° |
| C28 | N26 | C24 | 121.3° | 121.3° |
| C09 | N04 | C05 | 120.2° | 120.0° |
| N04 | C09 | H10 | 108.2° | 109.5° |
| N04 | C09 | H11 | 108.2° | 109.4° |
| C22 | C23 | C24 | 119.7° | 119.8° |
| C22 | C23 | C27 | 120.5° | 120.1° |
| C23 | C22 | H16 | 121.2° | 120.8° |
| N26 | C24 | C23 | 121.0° | 121.6° |
| N26 | C24 | N25 | 119.3° | 119.2° |
| C24 | C23 | C27 | 119.8° | 120.1° |
| C23 | C24 | N25 | 119.7° | 119.2° |
| C23 | C27 | H17 | 109.5° | 109.5° |
| C23 | C27 | H18 | 109.5° | 109.5° |
| C23 | C27 | H19 | 109.5° | 109.5° |
| N15 | C14 | H14 | 119.5° | 119.7° |
| N04 | C05 | C06 | 111.3° | 109.5° |
| N04 | C05 | H1 | 109.0° | 109.5° |
| N04 | C05 | H2 | 109.0° | 109.5° |
| C24 | N25 | H22 | 109.5° | 120.0° |
| C24 | N25 | H23 | 109.4° | 120.0° |
| C05 | C06 | C07 | 111.6° | 109.5° |
| C05 | C06 | C08 | 111.4° | 109.5° |
| C06 | C05 | H1 | 109.0° | 109.4° |
| C06 | C05 | H2 | 109.0° | 109.4° |
| C05 | C06 | H3 | 107.4° | 109.5° |
| C07 | C06 | C08 | 111.4° | 109.5° |
| C07 | C06 | H3 | 107.5° | 109.4° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C06 | C07 | H6 | 109.4° | 109.4° |
| C08 | C06 | H3 | 107.4° | 109.5° |
| C06 | C08 | H7 | 109.5° | 109.5° |
| C06 | C08 | H8 | 109.5° | 109.4° |
| C06 | C08 | H9 | 109.5° | 109.5° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H6 | 109.5° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.4° | 109.5° |
| H7 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.4° |
| H17 | C27 | H19 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H22 | N25 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C01 | N04 | 179.3° | 180.0° |
| O03 | C02 | C01 | C30 | 89.6° | 47.2° |
| O03 | C02 | C01 | C20 | 90.3° | 133.0° |
| O03 | C02 | N04 | C09 | 0.5° | 6.5° |
| O03 | C02 | N04 | C05 | 179.2° | 173.5° |
| F17 | C16 | C13 | C12 | 61.6° | 150.0° |
| F17 | C16 | C13 | F19 | 119.8° | 120.0° |
| F17 | C16 | C13 | F18 | 119.6° | 120.0° |
| F17 | C16 | F19 | F18 | 120.0° | 119.9° |
| F17 | C16 | C13 | C14 | 118.4° | 29.9° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C12 | C11 | C10 | N15 | 0.2° | 0.2° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C16 | C14 | 180.0° | 179.9° |
| C12 | C13 | C16 | F19 | 58.3° | 90.0° |
| C12 | C13 | C16 | F18 | 178.8° | 30.0° |
| C12 | C13 | C14 | N15 | 0.1° | 0.3° |
| C13 | C12 | C11 | H12 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C11 | C10 | C09 | N15 | 179.7° | 179.7° |
| C11 | C10 | C09 | N04 | 42.8° | 95.3° |
| C11 | C10 | N15 | C14 | 0.2° | 0.6° |
| C11 | C10 | C09 | H10 | 77.9° | 144.7° |
| C11 | C10 | C09 | H11 | 163.6° | 24.7° |
| C10 | C11 | C12 | H13 | 179.8° | 179.9° |
| C02 | C01 | C30 | C20 | 179.8° | 179.8° |
| C02 | C01 | C30 | C29 | 179.9° | 179.7° |
| C02 | C01 | C20 | C21 | 179.9° | 179.7° |
| C01 | C02 | N04 | C09 | 178.8° | 173.5° |
| C01 | C02 | N04 | C05 | 0.1° | 6.5° |
| C02 | C01 | C20 | H15 | 0.1° | 0.2° |
| C02 | C01 | C30 | H21 | 0.1° | 0.2° |
| N04 | C02 | C01 | C30 | 89.7° | 132.8° |
| N04 | C02 | C01 | C20 | 90.5° | 47.0° |
| C02 | N04 | C09 | C10 | 87.6° | 90.0° |
| C02 | N04 | C09 | C05 | 178.6° | 179.9° |
| C02 | N04 | C05 | C06 | 117.1° | 97.4° |
| C02 | N04 | C05 | H1 | 3.2° | 22.6° |
| C02 | N04 | C05 | H2 | 122.6° | 142.6° |
| C02 | N04 | C09 | H10 | 33.2° | 30.1° |
| C02 | N04 | C09 | H11 | 151.7° | 150.0° |
| C13 | C16 | F19 | F18 | 120.1° | 120.0° |
| C16 | C13 | C14 | N15 | 179.9° | 179.8° |
| C16 | C13 | C12 | H13 | 0.2° | 0.0° |
| C16 | C13 | C14 | H14 | 0.1° | 0.1° |
| F19 | C16 | C13 | C14 | 121.8° | 90.1° |
| F18 | C16 | C13 | C14 | 1.2° | 150.0° |
| C01 | C30 | C29 | H21 | 180.0° | 179.8° |
| C30 | C01 | C20 | C21 | 0.1° | 0.1° |
| C01 | C30 | C29 | C28 | 0.0° | 0.1° |
| C30 | C01 | C20 | H15 | 179.9° | 179.9° |
| C01 | C30 | C29 | H20 | 179.9° | 180.0° |
| C20 | C01 | C30 | C29 | 0.1° | 0.1° |
| C01 | C20 | C21 | H15 | 180.0° | 180.0° |
| C01 | C20 | C21 | C28 | 0.0° | 0.0° |
| C01 | C20 | C21 | C22 | 180.0° | 180.0° |
| C20 | C01 | C30 | H21 | 179.9° | 180.0° |
| C13 | C14 | N15 | C10 | 0.1° | 0.6° |
| C13 | C14 | N15 | H14 | 180.0° | 179.6° |
| C14 | C13 | C12 | H13 | 179.9° | 179.9° |
| C30 | C29 | C28 | H20 | 180.0° | 179.9° |
| C30 | C29 | C28 | C21 | 0.0° | 0.0° |
| C30 | C29 | C28 | N26 | 180.0° | 179.9° |
| C20 | C21 | C28 | C29 | 0.1° | 0.0° |
| C20 | C21 | C28 | C22 | 180.0° | 180.0° |
| C20 | C21 | C28 | N26 | 179.9° | 179.9° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C20 | C21 | C22 | H16 | 0.1° | 0.0° |
| C29 | C28 | C21 | N26 | 180.0° | 179.9° |
| C29 | C28 | C21 | C22 | 180.0° | 180.0° |
| C29 | C28 | N26 | C24 | 179.9° | 180.0° |
| C28 | C29 | C30 | H21 | 180.0° | 180.0° |
| C10 | C09 | N04 | H10 | 120.8° | 120.1° |
| C10 | C09 | N04 | H11 | 120.7° | 120.0° |
| C09 | C10 | N15 | C14 | 179.9° | 179.7° |
| C10 | C09 | N04 | C05 | 93.8° | 89.9° |
| C10 | C09 | H10 | H11 | 117.6° | 120.0° |
| C09 | C10 | C11 | H12 | 0.1° | 0.0° |
| N15 | C10 | C09 | N04 | 137.5° | 85.0° |
| N15 | C10 | C09 | H10 | 101.7° | 35.0° |
| N15 | C10 | C09 | H11 | 16.8° | 155.0° |
| N15 | C10 | C11 | H12 | 179.7° | 179.7° |
| C10 | N15 | C14 | H14 | 179.9° | 179.8° |
| C28 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C28 | N26 | C24 | 0.1° | 0.1° |
| C28 | C21 | C20 | H15 | 180.0° | 180.0° |
| C28 | C21 | C22 | H16 | 179.9° | 180.0° |
| C21 | C28 | C29 | H20 | 180.0° | 180.0° |
| C22 | C21 | C28 | N26 | 0.0° | 0.1° |
| C21 | C22 | C23 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | C27 | 180.0° | 179.9° |
| C22 | C21 | C20 | H15 | 0.0° | 0.0° |
| C28 | N26 | C24 | C23 | 0.1° | 0.0° |
| C28 | N26 | C24 | N25 | 180.0° | 179.9° |
| N26 | C28 | C29 | H20 | 0.0° | 0.0° |
| C09 | N04 | C05 | C06 | 64.3° | 82.6° |
| C09 | N04 | C05 | H1 | 175.5° | 157.4° |
| C09 | N04 | C05 | H2 | 56.0° | 37.3° |
| N04 | C09 | H10 | H11 | 117.7° | 119.9° |
| C22 | C23 | C24 | N26 | 0.0° | 0.0° |
| C22 | C23 | C24 | C27 | 180.0° | 179.9° |
| C22 | C23 | C24 | N25 | 179.9° | 180.0° |
| C22 | C23 | C27 | H17 | 90.0° | 90.0° |
| C22 | C23 | C27 | H18 | 150.0° | 150.0° |
| C22 | C23 | C27 | H19 | 30.0° | 29.9° |
| N26 | C24 | C23 | N25 | 179.9° | 179.9° |
| N26 | C24 | C23 | C27 | 179.9° | 179.9° |
| N26 | C24 | N25 | H22 | 0.0° | 180.0° |
| N26 | C24 | N25 | H23 | 120.0° | 0.1° |
| C24 | C23 | C22 | H16 | 179.9° | 179.9° |
| C24 | C23 | C27 | H17 | 90.0° | 90.1° |
| C24 | C23 | C27 | H18 | 30.0° | 29.9° |
| C24 | C23 | C27 | H19 | 150.0° | 150.0° |
| C23 | C24 | N25 | H22 | 179.9° | 0.1° |
| C23 | C24 | N25 | H23 | 60.1° | 180.0° |
| C27 | C23 | C24 | N25 | 0.1° | 0.1° |
| C27 | C23 | C22 | H16 | 0.0° | 0.0° |
| C23 | C27 | H17 | H18 | 120.0° | 120.0° |
| C23 | C27 | H17 | H19 | 120.0° | 120.0° |
| C23 | C27 | H18 | H19 | 120.0° | 120.1° |
| N04 | C05 | C06 | H1 | 120.3° | 120.0° |
| N04 | C05 | C06 | H2 | 120.3° | 120.0° |
| N04 | C05 | C06 | C07 | 66.8° | 67.3° |
| N04 | C05 | C06 | C08 | 168.0° | 172.6° |
| N04 | C05 | H1 | H2 | 119.1° | 120.1° |
| N04 | C05 | C06 | H3 | 50.7° | 52.6° |
| C05 | N04 | C09 | H10 | 145.5° | 150.0° |
| C05 | N04 | C09 | H11 | 27.0° | 30.0° |
| C24 | N25 | H22 | H23 | 120.0° | 179.9° |
| C05 | C06 | C07 | C08 | 125.2° | 120.0° |
| C05 | C06 | C07 | H3 | 117.5° | 120.0° |
| C05 | C06 | C08 | H3 | 117.3° | 120.0° |
| C06 | C05 | H1 | H2 | 119.2° | 119.9° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | H5 | 60.0° | 60.0° |
| C05 | C06 | C07 | H6 | 60.0° | 60.0° |
| C05 | C06 | C08 | H7 | 180.0° | 60.0° |
| C05 | C06 | C08 | H8 | 60.0° | 180.0° |
| C05 | C06 | C08 | H9 | 60.0° | 60.0° |
| C07 | C06 | C08 | H3 | 117.4° | 120.0° |
| C07 | C06 | C05 | H1 | 53.4° | 172.7° |
| C07 | C06 | C05 | H2 | 172.9° | 52.6° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C06 | C07 | H4 | H6 | 120.0° | 120.0° |
| C06 | C07 | H5 | H6 | 120.0° | 120.0° |
| C07 | C06 | C08 | H7 | 54.7° | 180.0° |
| C07 | C06 | C08 | H8 | 65.3° | 60.0° |
| C07 | C06 | C08 | H9 | 174.7° | 60.0° |
| C08 | C06 | C05 | H1 | 71.8° | 52.6° |
| C08 | C06 | C05 | H2 | 47.7° | 67.4° |
| C08 | C06 | C07 | H4 | 54.8° | 60.0° |
| C08 | C06 | C07 | H5 | 174.8° | 180.0° |
| C08 | C06 | C07 | H6 | 65.2° | 60.0° |
| C06 | C08 | H7 | H8 | 120.0° | 120.0° |
| C06 | C08 | H7 | H9 | 120.0° | 120.0° |
| C06 | C08 | H8 | H9 | 120.0° | 120.0° |
| H1 | C05 | C06 | H3 | 171.0° | 67.4° |
| H2 | C05 | C06 | H3 | 69.6° | 172.6° |
| H3 | C06 | C07 | H4 | 62.6° | 60.0° |
| H3 | C06 | C07 | H5 | 57.5° | 60.0° |
| H3 | C06 | C07 | H6 | 177.4° | 180.0° |
| H3 | C06 | C08 | H7 | 62.7° | 60.0° |
| H3 | C06 | C08 | H8 | 177.3° | 60.0° |
| H3 | C06 | C08 | H9 | 57.3° | 180.0° |
| H4 | C07 | H5 | H6 | 120.0° | 120.0° |
| H7 | C08 | H8 | H9 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.2° | 0.1° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
| H20 | C29 | C30 | H21 | 0.1° | 0.1° |
