A1BY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.23Å | |
| C03 | C02 | sing | 1.42Å | 1.49Å | |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.35Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.34Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.44Å | Aromatic |
| C09 | C08 | doub | 1.42Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.59Å | |
| C14 | C03 | doub | 1.39Å | 1.51Å | |
| O15 | C14 | sing | 1.35Å | 1.42Å | |
| N16 | C14 | sing | 1.36Å | 1.48Å | |
| C17 | N16 | sing | 1.38Å | 1.52Å | |
| C18 | C17 | doub | 1.40Å | 1.46Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| F22 | C21 | sing | 1.40Å | 1.37Å | |
| F23 | C21 | sing | 1.40Å | 1.32Å | |
| F24 | C21 | sing | 1.40Å | 1.32Å | |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C25 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.48Å | 1.57Å | |
| C28 | C27 | doub | 1.33Å | 1.47Å | |
| C29 | C28 | sing | 1.51Å | 1.53Å | |
| N30 | C29 | sing | 1.48Å | 1.51Å | |
| C31 | N30 | sing | 1.48Å | 1.50Å | |
| C02 | C18 | sing | 1.47Å | 1.52Å | |
| C04 | C09 | sing | 1.42Å | 1.42Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C31 | sing | 1.51Å | 1.48Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| N30 | H14 | sing | 1.01Å | 1.00Å | |
| O15 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.3° | 121.1° |
| O01 | C02 | C18 | 121.8° | 121.0° |
| C02 | C03 | C04 | 119.2° | 120.2° |
| C02 | C03 | C14 | 121.5° | 119.6° |
| C03 | C02 | C18 | 117.9° | 117.9° |
| C04 | C05 | N06 | 120.8° | 121.5° |
| C05 | C04 | C03 | 116.1° | 120.9° |
| C05 | C04 | C09 | 121.1° | 118.3° |
| C04 | C05 | H1 | 119.6° | 119.2° |
| C05 | N06 | C07 | 119.7° | 122.9° |
| N06 | C05 | H1 | 119.6° | 119.3° |
| N06 | C07 | C08 | 122.1° | 120.3° |
| N06 | C07 | H2 | 119.0° | 119.8° |
| C07 | C08 | C09 | 119.5° | 118.7° |
| C07 | C08 | C13 | 120.9° | 122.0° |
| C08 | C07 | H2 | 119.0° | 119.9° |
| C08 | C09 | C10 | 121.9° | 119.7° |
| C08 | C09 | C04 | 116.9° | 118.2° |
| C09 | C08 | C13 | 119.6° | 119.3° |
| C09 | C10 | C11 | 118.3° | 119.5° |
| C10 | C09 | C04 | 121.2° | 122.1° |
| C09 | C10 | H3 | 120.9° | 120.3° |
| C10 | C11 | C12 | 120.1° | 121.0° |
| C11 | C10 | H3 | 120.9° | 120.3° |
| C10 | C11 | H4 | 120.0° | 119.5° |
| C11 | C12 | C13 | 121.4° | 121.1° |
| C12 | C11 | H4 | 119.9° | 119.5° |
| C11 | C12 | H5 | 119.3° | 119.5° |
| C12 | C13 | C08 | 118.7° | 119.5° |
| C12 | C13 | H6 | 120.7° | 120.3° |
| C13 | C12 | H5 | 119.3° | 119.5° |
| C04 | C03 | C14 | 119.2° | 120.2° |
| C03 | C04 | C09 | 122.9° | 120.9° |
| C03 | C14 | O15 | 120.1° | 119.1° |
| C03 | C14 | N16 | 119.3° | 121.9° |
| O15 | C14 | N16 | 120.6° | 119.0° |
| C14 | O15 | H7 | 109.5° | 114.0° |
| C14 | N16 | C17 | 119.8° | 121.8° |
| C14 | N16 | H8 | 120.1° | 119.1° |
| N16 | C17 | C18 | 120.4° | 120.0° |
| N16 | C17 | C26 | 118.6° | 120.7° |
| C17 | N16 | H8 | 120.1° | 119.1° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C17 | C18 | C02 | 121.0° | 118.8° |
| C18 | C17 | C26 | 121.0° | 119.2° |
| C18 | C19 | C20 | 119.1° | 119.9° |
| C19 | C18 | C02 | 118.7° | 121.1° |
| C18 | C19 | H9 | 120.5° | 120.0° |
| C19 | C20 | C21 | 119.1° | 119.7° |
| C19 | C20 | C25 | 120.8° | 120.6° |
| C20 | C19 | H9 | 120.5° | 120.0° |
| F22 | C21 | F23 | 106.2° | 109.5° |
| F22 | C21 | F24 | 110.2° | 109.5° |
| F22 | C21 | C20 | 109.7° | 109.5° |
| F23 | C21 | F24 | 109.7° | 109.5° |
| F23 | C21 | C20 | 109.4° | 109.5° |
| F24 | C21 | C20 | 111.6° | 109.4° |
| C21 | C20 | C25 | 120.1° | 119.7° |
| C20 | C25 | C26 | 120.1° | 120.5° |
| C20 | C25 | H10 | 119.9° | 119.8° |
| C25 | C26 | C27 | 121.4° | 120.2° |
| C25 | C26 | C17 | 118.6° | 119.7° |
| C26 | C25 | H10 | 119.9° | 119.8° |
| C26 | C27 | C28 | 121.3° | 125.4° |
| C27 | C26 | C17 | 120.0° | 120.1° |
| C26 | C27 | C31 | 125.3° | 125.4° |
| C27 | C28 | C29 | 110.8° | 109.2° |
| C28 | C27 | C31 | 105.2° | 109.2° |
| C27 | C28 | H11 | 124.6° | 125.4° |
| C28 | C29 | N30 | 103.8° | 105.5° |
| C29 | C28 | H11 | 124.6° | 125.4° |
| C28 | C29 | H12 | 110.9° | 110.3° |
| C28 | C29 | H13 | 110.9° | 110.2° |
| C29 | N30 | C31 | 106.9° | 103.1° |
| N30 | C29 | H12 | 110.9° | 110.2° |
| N30 | C29 | H13 | 110.9° | 110.3° |
| C29 | N30 | H14 | 110.1° | 111.3° |
| N30 | C31 | C27 | 107.9° | 105.5° |
| N30 | C31 | H16 | 109.9° | 110.4° |
| N30 | C31 | H17 | 109.9° | 110.1° |
| C31 | N30 | H14 | 110.1° | 111.1° |
| C08 | C13 | H6 | 120.7° | 120.2° |
| C27 | C31 | H16 | 109.8° | 110.3° |
| C27 | C31 | H17 | 109.8° | 110.2° |
| H12 | C29 | H13 | 109.5° | 110.3° |
| H16 | C31 | H17 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C18 | 178.6° | 179.9° |
| O01 | C02 | C03 | C04 | 3.2° | 0.1° |
| O01 | C02 | C03 | C14 | 179.6° | 180.0° |
| O01 | C02 | C18 | C17 | 179.0° | 179.9° |
| O01 | C02 | C18 | C19 | 1.4° | 0.0° |
| C02 | C03 | C04 | C05 | 76.0° | 75.0° |
| C02 | C03 | C04 | C14 | 177.2° | 180.0° |
| C02 | C03 | C14 | O15 | 179.3° | 179.7° |
| C02 | C03 | C14 | N16 | 1.4° | 0.0° |
| C03 | C02 | C18 | C17 | 0.4° | 0.0° |
| C03 | C02 | C18 | C19 | 180.0° | 179.9° |
| C02 | C03 | C04 | C09 | 104.6° | 105.0° |
| C04 | C05 | N06 | H1 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.3° | 0.1° |
| C05 | C04 | C09 | C08 | 1.4° | 0.1° |
| C05 | C04 | C09 | C10 | 179.6° | 180.0° |
| C05 | C04 | C03 | C09 | 179.4° | 180.0° |
| C05 | C04 | C03 | C14 | 101.2° | 105.0° |
| C05 | N06 | C07 | C08 | 0.1° | 0.0° |
| N06 | C05 | C04 | C03 | 179.6° | 180.0° |
| N06 | C05 | C04 | C09 | 1.0° | 0.0° |
| C05 | N06 | C07 | H2 | 179.9° | 180.0° |
| N06 | C07 | C08 | H2 | 180.0° | 180.0° |
| N06 | C07 | C08 | C09 | 0.3° | 0.0° |
| N06 | C07 | C08 | C13 | 179.8° | 179.4° |
| C07 | N06 | C05 | H1 | 179.7° | 180.0° |
| C07 | C08 | C09 | C13 | 179.5° | 179.4° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | C12 | 179.6° | 179.9° |
| C07 | C08 | C09 | C04 | 1.0° | 0.1° |
| C07 | C08 | C13 | H6 | 0.4° | 0.3° |
| C08 | C09 | C10 | C04 | 179.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.3° | 0.3° |
| C09 | C08 | C13 | C12 | 0.1° | 0.5° |
| C08 | C09 | C04 | C03 | 179.3° | 180.0° |
| C08 | C09 | C10 | H3 | 179.6° | 180.0° |
| C09 | C08 | C13 | H6 | 179.9° | 179.7° |
| C09 | C08 | C07 | H2 | 179.7° | 180.0° |
| C09 | C10 | C11 | H3 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C09 | C04 | C03 | 0.2° | 0.0° |
| C10 | C09 | C08 | C13 | 0.4° | 0.6° |
| C09 | C10 | C11 | H4 | 179.9° | 180.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C09 | C04 | 179.3° | 179.7° |
| C10 | C11 | C12 | H5 | 179.5° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 0.4° | 0.2° |
| C12 | C11 | C10 | H3 | 179.9° | 179.7° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C12 | C13 | C08 | H6 | 180.0° | 179.8° |
| C13 | C12 | C11 | H4 | 179.5° | 180.0° |
| C04 | C03 | C14 | O15 | 2.2° | 0.3° |
| C04 | C03 | C14 | N16 | 178.6° | 180.0° |
| C04 | C03 | C02 | C18 | 178.1° | 180.0° |
| C03 | C04 | C05 | H1 | 0.4° | 0.0° |
| C03 | C14 | O15 | N16 | 179.3° | 179.7° |
| C03 | C14 | N16 | C17 | 1.2° | 0.0° |
| C14 | C03 | C02 | C18 | 1.0° | 0.0° |
| C14 | C03 | C04 | C09 | 78.1° | 74.9° |
| C03 | C14 | N16 | H8 | 178.7° | 180.0° |
| C03 | C14 | O15 | H7 | 180.0° | 180.0° |
| O15 | C14 | N16 | C17 | 179.5° | 179.7° |
| O15 | C14 | N16 | H8 | 0.5° | 0.3° |
| C14 | N16 | C17 | H8 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 0.7° | 0.0° |
| C14 | N16 | C17 | C26 | 179.1° | 180.0° |
| N16 | C14 | O15 | H7 | 0.7° | 0.2° |
| N16 | C17 | C18 | C26 | 179.8° | 180.0° |
| N16 | C17 | C18 | C19 | 179.9° | 179.9° |
| N16 | C17 | C26 | C25 | 179.9° | 180.0° |
| N16 | C17 | C26 | C27 | 1.5° | 0.0° |
| N16 | C17 | C18 | C02 | 0.3° | 0.0° |
| C17 | C18 | C19 | C02 | 179.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C26 | C25 | 0.3° | 0.0° |
| C18 | C17 | C26 | C27 | 178.7° | 180.0° |
| C17 | C18 | C19 | H9 | 179.8° | 180.0° |
| C18 | C17 | N16 | H8 | 179.3° | 180.0° |
| C18 | C19 | C20 | H9 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.7° | 180.0° |
| C18 | C19 | C20 | C25 | 0.4° | 0.0° |
| C19 | C18 | C17 | C26 | 0.1° | 0.1° |
| C19 | C20 | C21 | F22 | 10.4° | 0.0° |
| C19 | C20 | C21 | F23 | 126.5° | 120.0° |
| C19 | C20 | C21 | F24 | 111.9° | 120.0° |
| C19 | C20 | C21 | C25 | 179.2° | 179.9° |
| C19 | C20 | C25 | C26 | 0.2° | 0.1° |
| C20 | C19 | C18 | C02 | 179.9° | 180.0° |
| C19 | C20 | C25 | H10 | 179.8° | 180.0° |
| F22 | C21 | F23 | F24 | 119.0° | 120.0° |
| F22 | C21 | F23 | C20 | 118.3° | 120.0° |
| F22 | C21 | F24 | C20 | 122.0° | 120.0° |
| F22 | C21 | C20 | C25 | 168.8° | 179.9° |
| F23 | C21 | F24 | C20 | 121.4° | 120.0° |
| F23 | C21 | C20 | C25 | 52.7° | 60.1° |
| F24 | C21 | C20 | C25 | 68.8° | 59.9° |
| C21 | C20 | C25 | C26 | 179.5° | 179.9° |
| C21 | C20 | C19 | H9 | 0.4° | 0.1° |
| C21 | C20 | C25 | H10 | 0.5° | 0.1° |
| C20 | C25 | C26 | H10 | 180.0° | 179.8° |
| C20 | C25 | C26 | C27 | 178.5° | 179.9° |
| C20 | C25 | C26 | C17 | 0.1° | 0.1° |
| C25 | C20 | C19 | H9 | 179.6° | 179.9° |
| C25 | C26 | C27 | C17 | 178.4° | 180.0° |
| C25 | C26 | C27 | C28 | 125.9° | 105.3° |
| C25 | C26 | C27 | C31 | 17.9° | 75.0° |
| C26 | C27 | C28 | C31 | 150.0° | 179.7° |
| C26 | C27 | C28 | C29 | 164.4° | 180.0° |
| C26 | C27 | C31 | N30 | 171.1° | 163.0° |
| C27 | C26 | C25 | H10 | 1.5° | 0.0° |
| C26 | C27 | C28 | H11 | 15.6° | 0.0° |
| C26 | C27 | C31 | H16 | 51.4° | 43.8° |
| C26 | C27 | C31 | H17 | 69.1° | 78.2° |
| C27 | C28 | C29 | H11 | 180.0° | 180.0° |
| C27 | C28 | C29 | N30 | 0.7° | 17.1° |
| C28 | C27 | C31 | N30 | 22.7° | 16.7° |
| C28 | C27 | C26 | C17 | 52.5° | 74.7° |
| C27 | C28 | C29 | H12 | 119.8° | 101.9° |
| C27 | C28 | C29 | H13 | 118.4° | 136.2° |
| C28 | C27 | C31 | H16 | 97.1° | 135.9° |
| C28 | C27 | C31 | H17 | 142.5° | 102.1° |
| C28 | C29 | N30 | H12 | 119.1° | 119.0° |
| C28 | C29 | N30 | H13 | 119.1° | 119.0° |
| C28 | C29 | N30 | C31 | 13.2° | 26.3° |
| C29 | C28 | C27 | C31 | 14.4° | 0.3° |
| C28 | C29 | H12 | H13 | 122.6° | 121.9° |
| C28 | C29 | N30 | H14 | 132.8° | 145.4° |
| C29 | N30 | C31 | H14 | 119.6° | 119.2° |
| C29 | N30 | C31 | C27 | 22.8° | 26.1° |
| N30 | C29 | C28 | H11 | 179.3° | 162.9° |
| N30 | C29 | H12 | H13 | 122.6° | 122.0° |
| C29 | N30 | C31 | H16 | 97.0° | 145.3° |
| C29 | N30 | C31 | H17 | 142.5° | 92.8° |
| N30 | C31 | C27 | H16 | 119.8° | 119.2° |
| N30 | C31 | C27 | H17 | 119.8° | 118.8° |
| C31 | N30 | C29 | H12 | 105.9° | 92.7° |
| C31 | N30 | C29 | H13 | 132.3° | 145.3° |
| N30 | C31 | H16 | H17 | 120.7° | 121.8° |
| C02 | C18 | C17 | C26 | 179.5° | 180.0° |
| C02 | C18 | C19 | H9 | 0.2° | 0.1° |
| C04 | C09 | C08 | C13 | 179.4° | 179.4° |
| C04 | C09 | C10 | H3 | 0.7° | 0.0° |
| C09 | C04 | C05 | H1 | 178.9° | 180.0° |
| C08 | C13 | C12 | H5 | 179.6° | 179.7° |
| C13 | C08 | C07 | H2 | 0.2° | 0.6° |
| C17 | C26 | C27 | C31 | 163.8° | 105.0° |
| C17 | C26 | C25 | H10 | 179.9° | 180.0° |
| C26 | C17 | N16 | H8 | 0.9° | 0.0° |
| C31 | C27 | C28 | H11 | 165.6° | 179.8° |
| C27 | C31 | H16 | H17 | 120.7° | 122.0° |
| C27 | C31 | N30 | H14 | 142.4° | 145.3° |
| H3 | C10 | C11 | H4 | 0.1° | 0.2° |
| H4 | C11 | C12 | H5 | 0.5° | 0.1° |
| H6 | C13 | C12 | H5 | 0.4° | 0.1° |
| H11 | C28 | C29 | H12 | 60.2° | 78.1° |
| H11 | C28 | C29 | H13 | 61.6° | 43.9° |
| H12 | C29 | N30 | H14 | 13.7° | 26.4° |
| H13 | C29 | N30 | H14 | 108.1° | 95.6° |
| H16 | C31 | N30 | H14 | 22.7° | 95.5° |
| H17 | C31 | N30 | H14 | 97.8° | 26.4° |
