A1BY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.35Å | 1.38Å | |
| C03 | C02 | doub | 1.39Å | 1.49Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| BR08 | C07 | sing | 1.89Å | 1.93Å | |
| C09 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
| N12 | C11 | sing | 1.38Å | 1.51Å | |
| C05 | C04 | sing | 1.47Å | 1.52Å | |
| O13 | C04 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | sing | 1.42Å | 1.47Å | |
| C14 | C03 | sing | 1.48Å | 1.52Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C19 | C18 | doub | 1.42Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | N12 | sing | 1.36Å | 1.46Å | |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 118.8° | 119.0° |
| O01 | C02 | N12 | 118.6° | 119.0° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| C02 | C03 | C04 | 118.9° | 119.6° |
| C02 | C03 | C14 | 118.1° | 120.2° |
| C03 | C02 | N12 | 122.6° | 122.0° |
| C06 | C07 | BR08 | 116.7° | 119.8° |
| C06 | C07 | C09 | 121.8° | 120.3° |
| C07 | C06 | C05 | 118.7° | 119.6° |
| C07 | C06 | H061 | 120.7° | 120.2° |
| BR08 | C07 | C09 | 121.5° | 119.9° |
| C07 | C09 | C10 | 119.2° | 120.7° |
| C07 | C09 | H091 | 120.4° | 119.6° |
| C09 | C10 | C11 | 119.0° | 119.9° |
| C09 | C10 | H101 | 120.5° | 120.0° |
| C10 | C09 | H091 | 120.4° | 119.7° |
| C06 | C05 | C11 | 120.4° | 120.1° |
| C06 | C05 | C04 | 117.0° | 121.1° |
| C05 | C06 | H061 | 120.6° | 120.2° |
| C05 | C11 | N12 | 119.5° | 119.9° |
| C11 | C05 | C04 | 122.5° | 118.8° |
| C05 | C11 | C10 | 120.9° | 119.4° |
| C11 | N12 | C02 | 118.2° | 121.8° |
| N12 | C11 | C10 | 119.6° | 120.7° |
| C11 | N12 | H121 | 120.9° | 119.1° |
| C05 | C04 | O13 | 118.8° | 121.0° |
| C05 | C04 | C03 | 118.2° | 117.9° |
| O13 | C04 | C03 | 123.0° | 121.0° |
| C04 | C03 | C14 | 123.0° | 120.2° |
| C03 | C14 | C15 | 117.5° | 120.9° |
| C03 | C14 | C19 | 122.9° | 120.9° |
| C14 | C15 | N16 | 121.4° | 121.5° |
| C15 | C14 | C19 | 119.6° | 118.3° |
| C14 | C15 | H151 | 119.3° | 119.2° |
| C15 | N16 | C17 | 120.7° | 123.0° |
| N16 | C15 | H151 | 119.3° | 119.3° |
| N16 | C17 | C18 | 120.8° | 120.4° |
| N16 | C17 | H171 | 119.6° | 119.9° |
| C17 | C18 | C19 | 119.7° | 118.7° |
| C17 | C18 | C23 | 120.6° | 122.0° |
| C18 | C17 | H171 | 119.6° | 119.8° |
| C18 | C19 | C20 | 120.7° | 119.6° |
| C18 | C19 | C14 | 117.7° | 118.2° |
| C19 | C18 | C23 | 119.7° | 119.3° |
| C19 | C20 | C21 | 119.2° | 119.5° |
| C20 | C19 | C14 | 121.6° | 122.2° |
| C19 | C20 | H201 | 120.4° | 120.2° |
| C20 | C21 | C22 | 120.2° | 120.9° |
| C21 | C20 | H201 | 120.4° | 120.2° |
| C20 | C21 | H211 | 119.9° | 119.6° |
| C21 | C22 | C23 | 120.7° | 121.0° |
| C22 | C21 | H211 | 119.9° | 119.5° |
| C21 | C22 | H221 | 119.7° | 119.4° |
| C22 | C23 | C18 | 119.5° | 119.5° |
| C22 | C23 | H231 | 120.2° | 120.2° |
| C23 | C22 | H221 | 119.7° | 119.5° |
| C02 | N12 | H121 | 120.9° | 119.1° |
| C11 | C10 | H101 | 120.5° | 120.1° |
| C18 | C23 | H231 | 120.3° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N12 | 178.9° | 180.0° |
| O01 | C02 | N12 | C11 | 179.7° | 180.0° |
| O01 | C02 | C03 | C04 | 179.2° | 180.0° |
| O01 | C02 | C03 | C14 | 2.4° | 0.0° |
| O01 | C02 | N12 | H121 | 0.3° | 0.0° |
| C03 | C02 | N12 | C11 | 1.4° | 0.0° |
| C02 | C03 | C04 | C05 | 1.2° | 0.1° |
| C02 | C03 | C04 | O13 | 179.7° | 180.0° |
| C02 | C03 | C04 | C14 | 176.7° | 180.0° |
| C02 | C03 | C14 | C15 | 105.7° | 105.3° |
| C02 | C03 | C14 | C19 | 72.1° | 75.0° |
| C03 | C02 | N12 | H121 | 178.6° | 179.9° |
| C03 | C02 | O01 | H011 | 180.0° | 179.9° |
| C06 | C07 | BR08 | C09 | 179.3° | 180.0° |
| C06 | C07 | C09 | C10 | 0.6° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C11 | 0.5° | 0.1° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | C07 | C09 | H091 | 179.4° | 180.0° |
| BR08 | C07 | C09 | C10 | 178.7° | 180.0° |
| BR08 | C07 | C06 | C05 | 178.5° | 180.0° |
| BR08 | C07 | C06 | H061 | 1.4° | 0.1° |
| BR08 | C07 | C09 | H091 | 1.3° | 0.0° |
| C07 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C07 | C06 | C05 | 0.8° | 0.1° |
| C07 | C09 | C10 | C11 | 0.1° | 0.0° |
| C07 | C09 | C10 | H101 | 179.9° | 179.8° |
| C09 | C07 | C06 | H061 | 179.3° | 180.0° |
| C09 | C10 | C11 | C05 | 0.1° | 0.0° |
| C09 | C10 | C11 | N12 | 179.9° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C06 | C05 | C11 | C04 | 179.6° | 179.9° |
| C06 | C05 | C11 | N12 | 179.9° | 179.9° |
| C06 | C05 | C04 | O13 | 0.3° | 0.1° |
| C06 | C05 | C04 | C03 | 179.4° | 179.9° |
| C06 | C05 | C11 | C10 | 0.0° | 0.1° |
| C05 | C11 | N12 | C10 | 180.0° | 180.0° |
| C11 | C05 | C04 | O13 | 179.3° | 180.0° |
| C11 | C05 | C04 | C03 | 0.2° | 0.0° |
| C05 | C11 | N12 | C02 | 0.3° | 0.0° |
| C05 | C11 | C10 | H101 | 179.8° | 179.8° |
| C05 | C11 | N12 | H121 | 179.7° | 180.0° |
| C11 | C05 | C06 | H061 | 179.5° | 180.0° |
| N12 | C11 | C05 | C04 | 0.3° | 0.0° |
| C11 | N12 | C02 | H121 | 180.0° | 180.0° |
| N12 | C11 | C10 | H101 | 0.1° | 0.2° |
| C05 | C04 | O13 | C03 | 179.1° | 180.0° |
| C05 | C04 | C03 | C14 | 177.9° | 179.9° |
| C04 | C05 | C11 | C10 | 179.6° | 179.9° |
| C04 | C05 | C06 | H061 | 0.1° | 0.1° |
| O13 | C04 | C03 | C14 | 3.0° | 0.0° |
| C04 | C03 | C14 | C15 | 71.0° | 74.7° |
| C04 | C03 | C02 | N12 | 1.9° | 0.0° |
| C04 | C03 | C14 | C19 | 111.2° | 105.0° |
| C03 | C14 | C15 | C19 | 177.9° | 179.7° |
| C03 | C14 | C15 | N16 | 179.1° | 180.0° |
| C03 | C14 | C19 | C18 | 179.1° | 180.0° |
| C03 | C14 | C19 | C20 | 2.2° | 0.1° |
| C14 | C03 | C02 | N12 | 178.7° | 180.0° |
| C03 | C14 | C15 | H151 | 0.8° | 0.0° |
| C14 | C15 | N16 | H151 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 0.8° | 0.0° |
| C15 | C14 | C19 | C18 | 1.3° | 0.3° |
| C15 | C14 | C19 | C20 | 180.0° | 179.8° |
| C15 | N16 | C17 | C18 | 0.6° | 0.2° |
| N16 | C15 | C14 | C19 | 1.2° | 0.3° |
| C15 | N16 | C17 | H171 | 179.4° | 180.0° |
| N16 | C17 | C18 | H171 | 180.0° | 179.8° |
| N16 | C17 | C18 | C19 | 0.7° | 0.2° |
| N16 | C17 | C18 | C23 | 179.5° | 179.8° |
| C17 | N16 | C15 | H151 | 179.1° | 180.0° |
| C17 | C18 | C19 | C23 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 179.8° | 179.9° |
| C17 | C18 | C23 | C22 | 179.3° | 180.0° |
| C17 | C18 | C19 | C14 | 1.1° | 0.0° |
| C17 | C18 | C23 | H231 | 0.7° | 0.0° |
| C18 | C19 | C20 | C14 | 178.6° | 179.9° |
| C18 | C19 | C20 | C21 | 0.6° | 0.1° |
| C19 | C18 | C23 | C22 | 0.5° | 0.1° |
| C19 | C18 | C17 | H171 | 179.2° | 180.0° |
| C19 | C18 | C23 | H231 | 179.5° | 180.0° |
| C18 | C19 | C20 | H201 | 179.4° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C20 | C19 | C18 | C23 | 0.4° | 0.1° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.9° | 0.1° |
| C21 | C20 | C19 | C14 | 179.3° | 180.0° |
| C20 | C21 | C22 | H221 | 179.1° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C18 | 1.2° | 0.0° |
| C21 | C22 | C23 | H231 | 178.8° | 180.0° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| C22 | C23 | C18 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.0° | 180.0° |
| C02 | N12 | C11 | C10 | 179.8° | 180.0° |
| N12 | C02 | O01 | H011 | 1.1° | 0.0° |
| C10 | C11 | N12 | H121 | 0.2° | 0.1° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C14 | C19 | C18 | C23 | 179.1° | 180.0° |
| C19 | C14 | C15 | H151 | 178.8° | 179.7° |
| C14 | C19 | C20 | H201 | 0.8° | 0.1° |
| C23 | C18 | C17 | H171 | 0.6° | 0.0° |
| C18 | C23 | C22 | H221 | 178.9° | 180.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.2° |
| H231 | C23 | C22 | H221 | 1.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.1° | 0.1° |
| H211 | C21 | C22 | H221 | 0.9° | 0.1° |
