A1BY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.42Å | 1.47Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.33Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.42Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.52Å | |
| C14 | C03 | doub | 1.39Å | 1.49Å | |
| O15 | C14 | sing | 1.35Å | 1.40Å | |
| N16 | C14 | sing | 1.36Å | 1.47Å | |
| C17 | N16 | sing | 1.38Å | 1.53Å | |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| F22 | C21 | sing | 1.40Å | 1.37Å | |
| F23 | C21 | sing | 1.40Å | 1.36Å | |
| F24 | C21 | sing | 1.40Å | 1.36Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C25 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.48Å | 1.54Å | |
| C28 | C27 | doub | 1.32Å | 1.54Å | |
| C29 | C28 | sing | 1.50Å | 1.44Å | |
| N30 | C29 | sing | 1.47Å | 1.61Å | |
| C31 | N30 | sing | 1.47Å | 1.31Å | |
| C32 | C31 | sing | 1.53Å | 1.65Å | |
| C02 | C18 | sing | 1.47Å | 1.52Å | |
| C04 | C09 | sing | 1.42Å | 1.43Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C32 | sing | 1.50Å | 1.40Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| N30 | H15 | 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 | 119.8° | 121.1° |
| O01 | C02 | C18 | 120.0° | 121.0° |
| C02 | C03 | C04 | 118.9° | 120.2° |
| C02 | C03 | C14 | 119.4° | 119.6° |
| C03 | C02 | C18 | 120.2° | 117.9° |
| C04 | C05 | N06 | 121.3° | 121.5° |
| C05 | C04 | C03 | 118.3° | 120.8° |
| C05 | C04 | C09 | 119.4° | 118.3° |
| C04 | C05 | H1 | 119.3° | 119.3° |
| C05 | N06 | C07 | 120.7° | 122.9° |
| N06 | C05 | H1 | 119.4° | 119.2° |
| N06 | C07 | C08 | 121.8° | 120.4° |
| N06 | C07 | H2 | 119.1° | 119.8° |
| C07 | C08 | C09 | 118.4° | 118.8° |
| C07 | C08 | C13 | 121.2° | 122.0° |
| C08 | C07 | H2 | 119.1° | 119.8° |
| C08 | C09 | C10 | 119.4° | 119.7° |
| C08 | C09 | C04 | 118.3° | 118.1° |
| C09 | C08 | C13 | 120.3° | 119.2° |
| C09 | C10 | C11 | 120.1° | 119.5° |
| C10 | C09 | C04 | 122.2° | 122.2° |
| C09 | C10 | H3 | 120.0° | 120.2° |
| C10 | C11 | C12 | 120.4° | 121.0° |
| C11 | C10 | H3 | 120.0° | 120.3° |
| C10 | C11 | H4 | 119.8° | 119.5° |
| C11 | C12 | C13 | 120.0° | 121.0° |
| C12 | C11 | H4 | 119.8° | 119.5° |
| C11 | C12 | H5 | 120.0° | 119.5° |
| C12 | C13 | C08 | 119.8° | 119.6° |
| C13 | C12 | H5 | 120.0° | 119.5° |
| C12 | C13 | H6 | 120.1° | 120.2° |
| C04 | C03 | C14 | 121.6° | 120.2° |
| C03 | C04 | C09 | 122.3° | 120.9° |
| C03 | C14 | O15 | 119.8° | 119.1° |
| C03 | C14 | N16 | 120.0° | 121.9° |
| O15 | C14 | N16 | 120.2° | 119.1° |
| C14 | O15 | H7 | 109.5° | 114.0° |
| C14 | N16 | C17 | 120.3° | 121.8° |
| C14 | N16 | H8 | 119.8° | 119.1° |
| N16 | C17 | C18 | 119.3° | 119.9° |
| N16 | C17 | C26 | 120.9° | 120.8° |
| C17 | N16 | H8 | 119.8° | 119.1° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C17 | C18 | C02 | 120.7° | 118.8° |
| C18 | C17 | C26 | 119.8° | 119.3° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | C02 | 118.6° | 121.1° |
| C18 | C19 | H9 | 120.1° | 120.0° |
| C19 | C20 | C21 | 117.3° | 119.7° |
| C19 | C20 | C25 | 120.8° | 120.5° |
| C20 | C19 | H9 | 120.2° | 120.1° |
| F22 | C21 | F23 | 106.9° | 109.5° |
| F22 | C21 | F24 | 111.4° | 109.5° |
| F22 | C21 | C20 | 111.1° | 109.5° |
| F23 | C21 | F24 | 109.7° | 109.5° |
| F23 | C21 | C20 | 106.6° | 109.5° |
| F24 | C21 | C20 | 110.9° | 109.5° |
| C21 | C20 | C25 | 122.0° | 119.8° |
| C20 | C25 | C26 | 119.8° | 120.5° |
| C20 | C25 | H10 | 120.1° | 119.7° |
| C25 | C26 | C27 | 120.0° | 120.2° |
| C25 | C26 | C17 | 119.4° | 119.6° |
| C26 | C25 | H10 | 120.1° | 119.7° |
| C26 | C27 | C28 | 122.7° | 118.7° |
| C27 | C26 | C17 | 120.6° | 120.2° |
| C26 | C27 | C32 | 113.9° | 118.7° |
| C27 | C28 | C29 | 115.8° | 123.0° |
| C28 | C27 | C32 | 113.8° | 122.7° |
| C27 | C28 | H11 | 122.1° | 118.5° |
| C28 | C29 | N30 | 114.1° | 110.2° |
| C29 | C28 | H11 | 122.1° | 118.5° |
| C28 | C29 | H13 | 108.3° | 109.3° |
| C28 | C29 | H12 | 108.3° | 109.4° |
| C29 | N30 | C31 | 113.4° | 110.1° |
| N30 | C29 | H13 | 108.3° | 109.3° |
| N30 | C29 | H12 | 108.3° | 109.2° |
| C29 | N30 | H15 | 108.5° | 110.9° |
| N30 | C31 | C32 | 112.7° | 108.5° |
| N30 | C31 | H17 | 108.6° | 109.6° |
| N30 | C31 | H16 | 108.6° | 109.6° |
| C31 | N30 | H15 | 108.5° | 111.0° |
| C31 | C32 | C27 | 114.4° | 109.7° |
| C32 | C31 | H17 | 108.6° | 109.5° |
| C32 | C31 | H16 | 108.6° | 109.9° |
| C31 | C32 | H19 | 108.2° | 109.4° |
| C31 | C32 | H18 | 108.2° | 109.4° |
| C08 | C13 | H6 | 120.1° | 120.2° |
| C27 | C32 | H19 | 108.2° | 109.4° |
| C27 | C32 | H18 | 108.2° | 109.4° |
| H13 | C29 | H12 | 109.5° | 109.4° |
| H17 | C31 | H16 | 109.5° | 109.7° |
| H19 | C32 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C18 | 179.4° | 179.9° |
| O01 | C02 | C03 | C04 | 1.4° | 0.1° |
| O01 | C02 | C03 | C14 | 179.9° | 180.0° |
| O01 | C02 | C18 | C17 | 179.3° | 180.0° |
| O01 | C02 | C18 | C19 | 0.4° | 0.1° |
| C02 | C03 | C04 | C05 | 64.1° | 74.8° |
| C02 | C03 | C04 | C14 | 178.5° | 179.9° |
| C02 | C03 | C14 | O15 | 179.8° | 180.0° |
| C02 | C03 | C14 | N16 | 1.1° | 0.1° |
| C03 | C02 | C18 | C17 | 0.2° | 0.0° |
| C03 | C02 | C18 | C19 | 179.8° | 180.0° |
| C02 | C03 | C04 | C09 | 115.6° | 105.0° |
| C04 | C05 | N06 | H1 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.5° | 0.0° |
| C05 | C04 | C09 | C08 | 0.3° | 0.2° |
| C05 | C04 | C09 | C10 | 179.7° | 179.8° |
| C05 | C04 | C03 | C09 | 179.7° | 179.8° |
| C05 | C04 | C03 | C14 | 114.4° | 105.3° |
| C05 | N06 | C07 | C08 | 0.3° | 0.2° |
| N06 | C05 | C04 | C03 | 179.8° | 180.0° |
| N06 | C05 | C04 | C09 | 0.5° | 0.2° |
| C05 | N06 | C07 | H2 | 179.7° | 180.0° |
| N06 | C07 | C08 | H2 | 180.0° | 179.8° |
| N06 | C07 | C08 | C09 | 0.2° | 0.2° |
| N06 | C07 | C08 | C13 | 179.8° | 179.8° |
| C07 | N06 | C05 | H1 | 179.5° | 180.0° |
| C07 | C08 | C09 | C13 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | C12 | 179.8° | 180.0° |
| C07 | C08 | C09 | C04 | 0.2° | 0.0° |
| C07 | C08 | C13 | H6 | 0.2° | 0.0° |
| C08 | C09 | C10 | C04 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.1° |
| C09 | C08 | C13 | C12 | 0.2° | 0.0° |
| C08 | C09 | C04 | C03 | 180.0° | 180.0° |
| C09 | C08 | C07 | H2 | 179.8° | 180.0° |
| C08 | C09 | C10 | H3 | 179.9° | 180.0° |
| C09 | C08 | C13 | H6 | 179.8° | 180.0° |
| C09 | C10 | C11 | H3 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C04 | C03 | 0.0° | 0.0° |
| C10 | C09 | C08 | C13 | 0.2° | 0.1° |
| C09 | C10 | C11 | H4 | 179.7° | 180.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C09 | C04 | 179.9° | 180.0° |
| C10 | C11 | C12 | H5 | 179.4° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.6° | 0.0° |
| C12 | C11 | C10 | H3 | 179.7° | 180.0° |
| C11 | C12 | C13 | H6 | 179.4° | 180.0° |
| C12 | C13 | C08 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.3° | 180.0° |
| C04 | C03 | C14 | O15 | 1.3° | 0.1° |
| C04 | C03 | C14 | N16 | 179.6° | 180.0° |
| C04 | C03 | C02 | C18 | 179.2° | 180.0° |
| C03 | C04 | C05 | H1 | 0.2° | 0.0° |
| C03 | C14 | O15 | N16 | 179.1° | 179.9° |
| C03 | C14 | N16 | C17 | 0.8° | 0.1° |
| C14 | C03 | C02 | C18 | 0.6° | 0.1° |
| C14 | C03 | C04 | C09 | 65.8° | 74.9° |
| C03 | C14 | N16 | H8 | 179.1° | 179.9° |
| C03 | C14 | O15 | H7 | 180.0° | 180.0° |
| O15 | C14 | N16 | C17 | 179.9° | 180.0° |
| O15 | C14 | N16 | H8 | 0.1° | 0.0° |
| C14 | N16 | C17 | H8 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 0.1° | 0.1° |
| C14 | N16 | C17 | C26 | 179.5° | 180.0° |
| N16 | C14 | O15 | H7 | 0.9° | 0.1° |
| N16 | C17 | C18 | C26 | 179.5° | 180.0° |
| N16 | C17 | C18 | C19 | 179.9° | 180.0° |
| N16 | C17 | C26 | C25 | 179.5° | 179.7° |
| N16 | C17 | C26 | C27 | 2.3° | 0.0° |
| N16 | C17 | C18 | C02 | 0.4° | 0.0° |
| C17 | C18 | C19 | C02 | 179.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C17 | C26 | C25 | 0.9° | 0.3° |
| C18 | C17 | C26 | C27 | 178.2° | 180.0° |
| C17 | C18 | C19 | H9 | 180.0° | 179.8° |
| C18 | C17 | N16 | H8 | 179.9° | 180.0° |
| C18 | C19 | C20 | H9 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.4° | 180.0° |
| C18 | C19 | C20 | C25 | 0.1° | 0.3° |
| C19 | C18 | C17 | C26 | 0.4° | 0.1° |
| C19 | C20 | C21 | F22 | 124.2° | 0.0° |
| C19 | C20 | C21 | F23 | 8.1° | 120.0° |
| C19 | C20 | C21 | F24 | 111.3° | 120.0° |
| C19 | C20 | C21 | C25 | 179.6° | 179.8° |
| C19 | C20 | C25 | C26 | 0.7° | 0.0° |
| C20 | C19 | C18 | C02 | 179.6° | 179.7° |
| C19 | C20 | C25 | H10 | 179.3° | 180.0° |
| F22 | C21 | F23 | F24 | 120.9° | 120.0° |
| F22 | C21 | F23 | C20 | 118.8° | 120.0° |
| F22 | C21 | F24 | C20 | 124.3° | 120.0° |
| F22 | C21 | C20 | C25 | 55.4° | 179.8° |
| F23 | C21 | F24 | C20 | 117.5° | 120.0° |
| F23 | C21 | C20 | C25 | 171.5° | 60.2° |
| F24 | C21 | C20 | C25 | 69.1° | 59.8° |
| C21 | C20 | C25 | C26 | 178.9° | 179.7° |
| C21 | C20 | C19 | H9 | 0.5° | 0.1° |
| C21 | C20 | C25 | H10 | 1.1° | 0.2° |
| C20 | C25 | C26 | H10 | 180.0° | 179.9° |
| C20 | C25 | C26 | C27 | 178.3° | 180.0° |
| C20 | C25 | C26 | C17 | 1.1° | 0.3° |
| C25 | C20 | C19 | H9 | 179.9° | 179.8° |
| C25 | C26 | C27 | C17 | 177.2° | 179.7° |
| C25 | C26 | C27 | C28 | 53.8° | 104.7° |
| C25 | C26 | C27 | C32 | 90.2° | 75.0° |
| C26 | C27 | C28 | C32 | 144.0° | 179.7° |
| C26 | C27 | C28 | C29 | 174.5° | 179.6° |
| C26 | C27 | C32 | C31 | 169.8° | 163.4° |
| C26 | C27 | C28 | H11 | 5.5° | 0.3° |
| C27 | C26 | C25 | H10 | 1.6° | 0.1° |
| C26 | C27 | C32 | H19 | 49.1° | 76.5° |
| C26 | C27 | C32 | H18 | 69.5° | 43.4° |
| C27 | C28 | C29 | H11 | 180.0° | 180.0° |
| C27 | C28 | C29 | N30 | 40.9° | 17.1° |
| C28 | C27 | C32 | C31 | 43.0° | 16.3° |
| C28 | C27 | C26 | C17 | 129.0° | 75.0° |
| C27 | C28 | C29 | H13 | 79.8° | 103.1° |
| C27 | C28 | C29 | H12 | 161.6° | 137.2° |
| C28 | C27 | C32 | H19 | 163.7° | 103.8° |
| C28 | C27 | C32 | H18 | 77.8° | 136.3° |
| C28 | C29 | N30 | H13 | 120.7° | 120.2° |
| C28 | C29 | N30 | H12 | 120.7° | 120.2° |
| C28 | C29 | N30 | C31 | 49.3° | 51.4° |
| C29 | C28 | C27 | C32 | 41.5° | 0.1° |
| C28 | C29 | H13 | H12 | 117.9° | 119.7° |
| C28 | C29 | N30 | H15 | 169.9° | 174.6° |
| C29 | N30 | C31 | H15 | 120.6° | 123.2° |
| C29 | N30 | C31 | C32 | 50.8° | 69.5° |
| N30 | C29 | C28 | H11 | 139.1° | 162.9° |
| N30 | C29 | H13 | H12 | 117.9° | 119.5° |
| C29 | N30 | C31 | H17 | 69.7° | 171.0° |
| C29 | N30 | C31 | H16 | 171.3° | 50.5° |
| N30 | C31 | C32 | H17 | 120.5° | 119.6° |
| N30 | C31 | C32 | H16 | 120.5° | 119.9° |
| N30 | C31 | C32 | C27 | 51.9° | 49.2° |
| C31 | N30 | C29 | H13 | 71.4° | 68.9° |
| C31 | N30 | C29 | H12 | 170.0° | 171.5° |
| N30 | C31 | H17 | H16 | 118.5° | 120.4° |
| N30 | C31 | C32 | H19 | 172.7° | 70.9° |
| N30 | C31 | C32 | H18 | 68.8° | 169.2° |
| C31 | C32 | C27 | H19 | 120.7° | 120.1° |
| C31 | C32 | C27 | H18 | 120.7° | 120.0° |
| C32 | C31 | H17 | H16 | 118.5° | 120.6° |
| C31 | C32 | H19 | H18 | 117.7° | 119.9° |
| C32 | C31 | N30 | H15 | 171.4° | 167.3° |
| C02 | C18 | C17 | C26 | 180.0° | 180.0° |
| C02 | C18 | C19 | H9 | 0.4° | 0.1° |
| C04 | C09 | C08 | C13 | 179.8° | 180.0° |
| C09 | C04 | C05 | H1 | 179.5° | 179.8° |
| C04 | C09 | C10 | H3 | 0.1° | 0.1° |
| C13 | C08 | C07 | H2 | 0.2° | 0.0° |
| C08 | C13 | C12 | H5 | 179.4° | 180.0° |
| C17 | C26 | C27 | C32 | 87.1° | 105.3° |
| C17 | C26 | C25 | H10 | 178.9° | 179.8° |
| C26 | C17 | N16 | H8 | 0.5° | 0.0° |
| C32 | C27 | C28 | H11 | 138.5° | 179.9° |
| C27 | C32 | C31 | H17 | 68.5° | 168.8° |
| C27 | C32 | C31 | H16 | 172.4° | 70.7° |
| C27 | C32 | H19 | H18 | 117.8° | 119.9° |
| H11 | C28 | C29 | H13 | 100.2° | 76.9° |
| H11 | C28 | C29 | H12 | 18.4° | 42.9° |
| H13 | C29 | N30 | H15 | 49.2° | 54.4° |
| H12 | C29 | N30 | H15 | 69.4° | 65.2° |
| H17 | C31 | C32 | H19 | 52.2° | 48.7° |
| H17 | C31 | C32 | H18 | 170.7° | 71.1° |
| H17 | C31 | N30 | H15 | 50.9° | 47.8° |
| H16 | C31 | C32 | H19 | 66.8° | 169.3° |
| H16 | C31 | C32 | H18 | 51.7° | 49.4° |
| H16 | C31 | N30 | H15 | 68.1° | 72.7° |
| H3 | C10 | C11 | H4 | 0.4° | 0.0° |
| H4 | C11 | C12 | H5 | 0.7° | 0.0° |
| H5 | C12 | C13 | H6 | 0.6° | 0.0° |
