A1BY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.17Å | |
| C03 | C02 | sing | 1.42Å | 1.47Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.33Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.42Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.53Å | |
| C14 | C03 | doub | 1.39Å | 1.48Å | |
| O15 | C14 | sing | 1.35Å | 1.39Å | |
| N16 | C14 | sing | 1.36Å | 1.46Å | |
| C17 | N16 | sing | 1.38Å | 1.52Å | |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| F22 | C21 | sing | 1.40Å | 1.36Å | |
| F23 | C21 | sing | 1.40Å | 1.37Å | |
| F24 | C21 | sing | 1.40Å | 1.35Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C25 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.48Å | 1.53Å | |
| C28 | C27 | doub | 1.41Å | 1.40Å | Aromatic |
| N30 | C29 | trip | 1.14Å | 1.13Å | |
| C29 | C28 | sing | 1.43Å | 1.53Å | |
| C31 | C28 | sing | 1.40Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C18 | sing | 1.47Å | 1.52Å | |
| C04 | C09 | sing | 1.42Å | 1.43Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C34 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.0° | 121.0° |
| O01 | C02 | C18 | 118.0° | 121.0° |
| C02 | C03 | C04 | 118.4° | 120.3° |
| C02 | C03 | C14 | 119.0° | 119.6° |
| C03 | C02 | C18 | 121.0° | 117.9° |
| C04 | C05 | N06 | 120.7° | 121.4° |
| C05 | C04 | C03 | 119.4° | 120.8° |
| C05 | C04 | C09 | 119.4° | 118.3° |
| C04 | C05 | H051 | 119.6° | 119.3° |
| C05 | N06 | C07 | 121.7° | 123.0° |
| N06 | C05 | H051 | 119.7° | 119.3° |
| N06 | C07 | C08 | 120.6° | 120.3° |
| N06 | C07 | H071 | 119.7° | 119.8° |
| C07 | C08 | C09 | 119.4° | 118.8° |
| C07 | C08 | C13 | 120.9° | 121.9° |
| C08 | C07 | H071 | 119.7° | 119.9° |
| C08 | C09 | C10 | 120.1° | 119.6° |
| C08 | C09 | C04 | 118.1° | 118.1° |
| C09 | C08 | C13 | 119.7° | 119.3° |
| C09 | C10 | C11 | 120.1° | 119.6° |
| C10 | C09 | C04 | 121.7° | 122.2° |
| C09 | C10 | H101 | 119.9° | 120.2° |
| C10 | C11 | C12 | 119.9° | 120.9° |
| C11 | C10 | H101 | 120.0° | 120.2° |
| C10 | C11 | H111 | 120.1° | 119.6° |
| C11 | C12 | C13 | 120.2° | 121.1° |
| C12 | C11 | H111 | 120.0° | 119.5° |
| C11 | C12 | H121 | 119.9° | 119.5° |
| C12 | C13 | C08 | 120.0° | 119.5° |
| C13 | C12 | H121 | 119.9° | 119.4° |
| C12 | C13 | H131 | 120.0° | 120.3° |
| C04 | C03 | C14 | 122.6° | 120.2° |
| C03 | C04 | C09 | 121.2° | 120.9° |
| C03 | C14 | O15 | 120.9° | 119.0° |
| C03 | C14 | N16 | 120.0° | 121.9° |
| O15 | C14 | N16 | 119.0° | 119.1° |
| C14 | O15 | H151 | 109.5° | 113.9° |
| C14 | N16 | C17 | 120.6° | 121.8° |
| C14 | N16 | H161 | 119.7° | 119.1° |
| N16 | C17 | C18 | 119.9° | 120.0° |
| N16 | C17 | C26 | 120.1° | 120.7° |
| C17 | N16 | H161 | 119.7° | 119.1° |
| C17 | C18 | C19 | 121.1° | 120.2° |
| C17 | C18 | C02 | 119.5° | 118.8° |
| C18 | C17 | C26 | 120.0° | 119.3° |
| C18 | C19 | C20 | 118.1° | 119.9° |
| C19 | C18 | C02 | 119.4° | 121.0° |
| C18 | C19 | H191 | 120.9° | 120.1° |
| C19 | C20 | C21 | 121.8° | 119.7° |
| C19 | C20 | C25 | 121.0° | 120.5° |
| C20 | C19 | H191 | 120.9° | 120.0° |
| F22 | C21 | F23 | 111.0° | 109.5° |
| F22 | C21 | F24 | 110.1° | 109.5° |
| F22 | C21 | C20 | 110.4° | 109.5° |
| F23 | C21 | F24 | 108.3° | 109.4° |
| F23 | C21 | C20 | 106.9° | 109.5° |
| F24 | C21 | C20 | 110.0° | 109.5° |
| C21 | C20 | C25 | 117.1° | 119.7° |
| C20 | C25 | C26 | 120.7° | 120.5° |
| C20 | C25 | H251 | 119.7° | 119.7° |
| C25 | C26 | C27 | 117.4° | 120.2° |
| C25 | C26 | C17 | 119.1° | 119.6° |
| C26 | C25 | H251 | 119.7° | 119.8° |
| C26 | C27 | C28 | 116.2° | 120.2° |
| C27 | C26 | C17 | 123.4° | 120.2° |
| C26 | C27 | C34 | 124.8° | 120.2° |
| C27 | C28 | C29 | 122.1° | 120.2° |
| C27 | C28 | C31 | 121.1° | 119.5° |
| C28 | C27 | C34 | 118.5° | 119.6° |
| N30 | C29 | C28 | 179.1° | 180.0° |
| C29 | C28 | C31 | 116.7° | 120.2° |
| C28 | C31 | C32 | 119.7° | 120.0° |
| C28 | C31 | H311 | 120.2° | 120.0° |
| C31 | C32 | C33 | 119.0° | 120.4° |
| C32 | C31 | H311 | 120.2° | 120.0° |
| C31 | C32 | H321 | 120.5° | 119.8° |
| C32 | C33 | C34 | 121.8° | 120.4° |
| C33 | C32 | H321 | 120.5° | 119.8° |
| C32 | C33 | H331 | 119.1° | 119.8° |
| C33 | C34 | C27 | 119.6° | 120.0° |
| C34 | C33 | H331 | 119.1° | 119.7° |
| C33 | C34 | H341 | 120.2° | 120.0° |
| C08 | C13 | H131 | 120.0° | 120.2° |
| C27 | C34 | H341 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C18 | 177.7° | 179.8° |
| O01 | C02 | C03 | C04 | 3.0° | 0.1° |
| O01 | C02 | C03 | C14 | 177.7° | 180.0° |
| O01 | C02 | C18 | C17 | 177.4° | 180.0° |
| O01 | C02 | C18 | C19 | 2.4° | 0.0° |
| C02 | C03 | C04 | C05 | 65.4° | 75.0° |
| C02 | C03 | C04 | C14 | 179.2° | 179.9° |
| C02 | C03 | C14 | O15 | 179.2° | 180.0° |
| C02 | C03 | C14 | N16 | 0.2° | 0.0° |
| C03 | C02 | C18 | C17 | 0.3° | 0.2° |
| C03 | C02 | C18 | C19 | 179.9° | 179.8° |
| C02 | C03 | C04 | C09 | 113.0° | 105.0° |
| C04 | C05 | N06 | H051 | 180.0° | 179.9° |
| C04 | C05 | N06 | C07 | 0.4° | 0.0° |
| C05 | C04 | C09 | C08 | 0.9° | 0.0° |
| C05 | C04 | C09 | C10 | 179.9° | 180.0° |
| C05 | C04 | C03 | C09 | 178.4° | 179.9° |
| C05 | C04 | C03 | C14 | 113.8° | 105.1° |
| C05 | N06 | C07 | C08 | 0.4° | 0.0° |
| N06 | C05 | C04 | C03 | 179.0° | 180.0° |
| N06 | C05 | C04 | C09 | 0.6° | 0.0° |
| C05 | N06 | C07 | H071 | 179.6° | 179.9° |
| N06 | C07 | C08 | H071 | 180.0° | 179.9° |
| N06 | C07 | C08 | C09 | 0.7° | 0.1° |
| N06 | C07 | C08 | C13 | 179.8° | 179.4° |
| C07 | N06 | C05 | H051 | 179.7° | 180.0° |
| C07 | C08 | C09 | C13 | 179.5° | 179.5° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | C12 | 179.6° | 180.0° |
| C07 | C08 | C09 | C04 | 0.9° | 0.1° |
| C07 | C08 | C13 | H131 | 0.4° | 0.5° |
| C08 | C09 | C10 | C04 | 179.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.4° | 0.2° |
| C09 | C08 | C13 | C12 | 0.1° | 0.6° |
| C08 | C09 | C04 | C03 | 179.3° | 179.9° |
| C08 | C09 | C10 | H101 | 179.6° | 180.0° |
| C09 | C08 | C07 | H071 | 179.3° | 180.0° |
| C09 | C08 | C13 | H131 | 179.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C09 | C04 | C03 | 1.7° | 0.0° |
| C10 | C09 | C08 | C13 | 0.6° | 0.5° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C11 | C10 | C09 | C04 | 179.4° | 179.8° |
| C10 | C11 | C12 | H121 | 179.4° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.5° | 0.3° |
| C12 | C11 | C10 | H101 | 179.8° | 179.7° |
| C11 | C12 | C13 | H131 | 179.5° | 179.7° |
| C12 | C13 | C08 | H131 | 180.0° | 179.4° |
| C13 | C12 | C11 | H111 | 179.3° | 180.0° |
| C04 | C03 | C14 | O15 | 0.0° | 0.0° |
| C04 | C03 | C14 | N16 | 179.4° | 179.9° |
| C04 | C03 | C02 | C18 | 179.3° | 179.7° |
| C03 | C04 | C05 | H051 | 1.0° | 0.1° |
| C03 | C14 | O15 | N16 | 179.4° | 180.0° |
| C03 | C14 | N16 | C17 | 0.0° | 0.2° |
| C14 | C03 | C02 | C18 | 0.0° | 0.2° |
| C14 | C03 | C04 | C09 | 67.8° | 75.0° |
| C03 | C14 | N16 | H161 | 180.0° | 180.0° |
| C03 | C14 | O15 | H151 | 180.0° | 180.0° |
| O15 | C14 | N16 | C17 | 179.4° | 179.7° |
| O15 | C14 | N16 | H161 | 0.6° | 0.0° |
| C14 | N16 | C17 | H161 | 180.0° | 179.8° |
| C14 | N16 | C17 | C18 | 0.3° | 0.3° |
| C14 | N16 | C17 | C26 | 179.8° | 179.8° |
| N16 | C14 | O15 | H151 | 0.6° | 0.0° |
| N16 | C17 | C18 | C26 | 179.5° | 180.0° |
| N16 | C17 | C18 | C19 | 179.7° | 180.0° |
| N16 | C17 | C26 | C25 | 179.6° | 179.9° |
| N16 | C17 | C26 | C27 | 4.2° | 0.0° |
| N16 | C17 | C18 | C02 | 0.5° | 0.1° |
| C17 | C18 | C19 | C02 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C26 | C25 | 0.8° | 0.0° |
| C18 | C17 | C26 | C27 | 176.3° | 180.0° |
| C17 | C18 | C19 | H191 | 179.4° | 179.9° |
| C18 | C17 | N16 | H161 | 179.7° | 179.9° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C18 | C19 | C20 | C25 | 0.6° | 0.1° |
| C19 | C18 | C17 | C26 | 0.2° | 0.0° |
| C19 | C20 | C21 | F22 | 5.1° | 0.0° |
| C19 | C20 | C21 | F23 | 115.8° | 120.0° |
| C19 | C20 | C21 | F24 | 126.8° | 120.1° |
| C19 | C20 | C21 | C25 | 179.0° | 179.9° |
| C19 | C20 | C25 | C26 | 0.1° | 0.1° |
| C20 | C19 | C18 | C02 | 179.3° | 180.0° |
| C19 | C20 | C25 | H251 | 179.9° | 180.0° |
| F22 | C21 | F23 | F24 | 121.0° | 120.0° |
| F22 | C21 | F23 | C20 | 120.5° | 120.0° |
| F22 | C21 | F24 | C20 | 121.9° | 120.0° |
| F22 | C21 | C20 | C25 | 175.9° | 180.0° |
| F23 | C21 | F24 | C20 | 116.6° | 120.0° |
| F23 | C21 | C20 | C25 | 63.2° | 59.9° |
| F24 | C21 | C20 | C25 | 54.2° | 60.0° |
| C21 | C20 | C25 | C26 | 178.9° | 180.0° |
| C21 | C20 | C19 | H191 | 0.4° | 0.1° |
| C21 | C20 | C25 | H251 | 1.1° | 0.0° |
| C20 | C25 | C26 | H251 | 180.0° | 179.9° |
| C20 | C25 | C26 | C27 | 176.5° | 180.0° |
| C20 | C25 | C26 | C17 | 0.8° | 0.1° |
| C25 | C20 | C19 | H191 | 179.4° | 180.0° |
| C25 | C26 | C27 | C17 | 175.5° | 179.9° |
| C25 | C26 | C27 | C28 | 118.3° | 114.8° |
| C25 | C26 | C27 | C34 | 53.4° | 64.9° |
| C26 | C27 | C28 | C34 | 172.2° | 179.7° |
| C26 | C27 | C28 | C29 | 4.6° | 0.0° |
| C26 | C27 | C28 | C31 | 177.7° | 180.0° |
| C26 | C27 | C34 | C33 | 176.8° | 179.8° |
| C27 | C26 | C25 | H251 | 3.5° | 0.1° |
| C26 | C27 | C34 | H341 | 3.2° | 0.1° |
| C27 | C28 | C29 | N30 | 22.4° | 141.6° |
| C27 | C28 | C29 | C31 | 177.8° | 180.0° |
| C27 | C28 | C31 | C32 | 2.5° | 0.1° |
| C28 | C27 | C34 | C33 | 5.3° | 0.5° |
| C28 | C27 | C26 | C17 | 57.2° | 65.2° |
| C27 | C28 | C31 | H311 | 177.5° | 180.0° |
| C28 | C27 | C34 | H341 | 174.7° | 179.8° |
| N30 | C29 | C28 | C31 | 155.5° | 38.5° |
| C29 | C28 | C31 | C32 | 179.6° | 180.0° |
| C29 | C28 | C27 | C34 | 176.8° | 179.7° |
| C29 | C28 | C31 | H311 | 0.3° | 0.0° |
| C28 | C31 | C32 | H311 | 180.0° | 180.0° |
| C28 | C31 | C32 | C33 | 0.5° | 0.1° |
| C31 | C28 | C27 | C34 | 5.4° | 0.3° |
| C28 | C31 | C32 | H321 | 179.5° | 179.9° |
| C31 | C32 | C33 | H321 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.6° | 0.3° |
| C31 | C32 | C33 | H331 | 179.4° | 179.9° |
| C32 | C33 | C34 | H331 | 180.0° | 179.8° |
| C32 | C33 | C34 | C27 | 2.4° | 0.5° |
| C33 | C32 | C31 | H311 | 179.5° | 180.0° |
| C32 | C33 | C34 | H341 | 177.6° | 179.8° |
| C33 | C34 | C27 | H341 | 180.0° | 179.7° |
| C34 | C33 | C32 | H321 | 179.5° | 179.8° |
| C02 | C18 | C17 | C26 | 180.0° | 180.0° |
| C02 | C18 | C19 | H191 | 0.7° | 0.0° |
| C04 | C09 | C08 | C13 | 179.6° | 179.4° |
| C04 | C09 | C10 | H101 | 0.6° | 0.0° |
| C09 | C04 | C05 | H051 | 179.4° | 180.0° |
| C13 | C08 | C07 | H071 | 0.2° | 0.5° |
| C08 | C13 | C12 | H121 | 179.5° | 179.7° |
| C17 | C26 | C27 | C34 | 131.1° | 115.0° |
| C17 | C26 | C25 | H251 | 179.2° | 180.0° |
| C26 | C17 | N16 | H161 | 0.1° | 0.0° |
| C27 | C34 | C33 | H331 | 177.6° | 179.7° |
| H101 | C10 | C11 | H111 | 0.2° | 0.2° |
| H111 | C11 | C12 | H121 | 0.7° | 0.0° |
| H121 | C12 | C13 | H131 | 0.5° | 0.3° |
| H311 | C31 | C32 | H321 | 0.5° | 0.1° |
| H321 | C32 | C33 | H331 | 0.5° | 0.0° |
| H331 | C33 | C34 | H341 | 2.4° | 0.0° |
