A1L7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C21 | sing | 1.89Å | 1.94Å | |
| C21 | C20 | doub | 1.38Å | 1.53Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C20 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | C16 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.53Å | Aromatic |
| C16 | C12 | sing | 1.40Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| C13 | O02 | sing | 1.35Å | 1.32Å | Aromatic |
| C13 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| O02 | C14 | sing | 1.35Å | 1.35Å | Aromatic |
| C18 | N08 | sing | 1.34Å | 1.33Å | Aromatic |
| C14 | N08 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.53Å | |
| C15 | N07 | doub | 1.30Å | 1.25Å | |
| N07 | N05 | sing | 1.40Å | 1.42Å | |
| O04 | C11 | doub | 1.22Å | 1.18Å | |
| N05 | C11 | sing | 1.35Å | 1.48Å | |
| N05 | C09 | sing | 1.47Å | 1.44Å | |
| C11 | N06 | sing | 1.34Å | 1.47Å | |
| C09 | C10 | sing | 1.52Å | 1.50Å | |
| N06 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | O03 | doub | 1.21Å | 1.19Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C21 | C20 | 120.6° | 119.9° |
| BR1 | C21 | C19 | 119.5° | 119.9° |
| C20 | C21 | C19 | 119.9° | 120.3° |
| C21 | C20 | C17 | 120.0° | 120.2° |
| C21 | C20 | H201 | 120.0° | 119.9° |
| C21 | C19 | C16 | 120.0° | 120.2° |
| C21 | C19 | H191 | 120.0° | 119.9° |
| C20 | C17 | C12 | 119.8° | 119.9° |
| C20 | C17 | H171 | 120.1° | 120.1° |
| C17 | C20 | H201 | 120.0° | 119.9° |
| C19 | C16 | C12 | 120.1° | 119.8° |
| C19 | C16 | H161 | 120.0° | 120.1° |
| C16 | C19 | H191 | 120.0° | 119.9° |
| C17 | C12 | C16 | 120.1° | 119.7° |
| C17 | C12 | C13 | 121.6° | 120.2° |
| C12 | C17 | H171 | 120.1° | 120.0° |
| C16 | C12 | C13 | 118.3° | 120.1° |
| C12 | C16 | H161 | 119.9° | 120.1° |
| C12 | C13 | O02 | 124.6° | 126.5° |
| C12 | C13 | C18 | 127.2° | 126.5° |
| O02 | C13 | C18 | 108.2° | 107.0° |
| C13 | O02 | C14 | 108.1° | 107.6° |
| C13 | C18 | N08 | 107.7° | 107.8° |
| C13 | C18 | H181 | 126.1° | 126.1° |
| O02 | C14 | N08 | 107.9° | 108.7° |
| O02 | C14 | C15 | 125.0° | 125.6° |
| C18 | N08 | C14 | 108.1° | 108.8° |
| N08 | C18 | H181 | 126.2° | 126.1° |
| N08 | C14 | C15 | 127.1° | 125.7° |
| C14 | C15 | N07 | 122.2° | 120.0° |
| C14 | C15 | H151 | 118.9° | 120.0° |
| C15 | N07 | N05 | 118.7° | 120.0° |
| N07 | C15 | H151 | 118.9° | 120.0° |
| N07 | N05 | C11 | 126.3° | 126.7° |
| N07 | N05 | C09 | 126.1° | 126.7° |
| O04 | C11 | N05 | 126.0° | 123.8° |
| O04 | C11 | N06 | 125.6° | 123.7° |
| C11 | N05 | C09 | 107.6° | 106.6° |
| N05 | C11 | N06 | 108.5° | 112.4° |
| N05 | C09 | C10 | 108.0° | 103.6° |
| N05 | C09 | H092 | 109.8° | 110.6° |
| N05 | C09 | H091 | 109.8° | 110.7° |
| C11 | N06 | C10 | 108.0° | 111.6° |
| C11 | N06 | H061 | 126.0° | 124.1° |
| C09 | C10 | N06 | 107.9° | 105.7° |
| C09 | C10 | O03 | 126.2° | 127.2° |
| C10 | C09 | H092 | 109.8° | 110.6° |
| C10 | C09 | H091 | 109.8° | 110.6° |
| N06 | C10 | O03 | 125.9° | 127.1° |
| C10 | N06 | H061 | 126.0° | 124.2° |
| H092 | C09 | H091 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C21 | C20 | C19 | 179.8° | 180.0° |
| BR1 | C21 | C20 | C17 | 179.8° | 180.0° |
| BR1 | C21 | C19 | C16 | 180.0° | 179.7° |
| BR1 | C21 | C20 | H201 | 0.2° | 0.0° |
| BR1 | C21 | C19 | H191 | 0.0° | 0.0° |
| C21 | C20 | C17 | H201 | 180.0° | 179.9° |
| C20 | C21 | C19 | C16 | 0.2° | 0.3° |
| C21 | C20 | C17 | C12 | 0.2° | 0.0° |
| C21 | C20 | C17 | H171 | 179.8° | 179.8° |
| C20 | C21 | C19 | H191 | 179.8° | 180.0° |
| C19 | C21 | C20 | C17 | 0.0° | 0.0° |
| C21 | C19 | C16 | H191 | 180.0° | 179.7° |
| C21 | C19 | C16 | C12 | 0.2° | 0.5° |
| C19 | C21 | C20 | H201 | 180.0° | 180.0° |
| C21 | C19 | C16 | H161 | 179.8° | 180.0° |
| C20 | C17 | C12 | H171 | 180.0° | 179.7° |
| C20 | C17 | C12 | C16 | 0.1° | 0.3° |
| C20 | C17 | C12 | C13 | 179.3° | 179.7° |
| C19 | C16 | C12 | C17 | 0.0° | 0.5° |
| C19 | C16 | C12 | H161 | 180.0° | 179.5° |
| C19 | C16 | C12 | C13 | 179.2° | 179.5° |
| C17 | C12 | C16 | C13 | 179.2° | 180.0° |
| C17 | C12 | C13 | O02 | 177.2° | 0.0° |
| C17 | C12 | C13 | C18 | 1.0° | 179.7° |
| C12 | C17 | C20 | H201 | 179.8° | 180.0° |
| C17 | C12 | C16 | H161 | 180.0° | 180.0° |
| C16 | C12 | C13 | O02 | 2.1° | 180.0° |
| C16 | C12 | C13 | C18 | 178.2° | 0.3° |
| C16 | C12 | C17 | H171 | 179.9° | 180.0° |
| C12 | C16 | C19 | H191 | 179.8° | 179.7° |
| C12 | C13 | O02 | C18 | 176.8° | 179.7° |
| C12 | C13 | O02 | C14 | 178.6° | 179.7° |
| C12 | C13 | C18 | N08 | 178.1° | 179.7° |
| C13 | C12 | C17 | H171 | 0.7° | 0.0° |
| C13 | C12 | C16 | H161 | 0.8° | 0.0° |
| C12 | C13 | C18 | H181 | 1.9° | 0.3° |
| O02 | C13 | C18 | N08 | 1.5° | 0.0° |
| C13 | O02 | C14 | N08 | 1.5° | 0.0° |
| C13 | O02 | C14 | C15 | 179.7° | 180.0° |
| O02 | C13 | C18 | H181 | 178.5° | 180.0° |
| C18 | C13 | O02 | C14 | 1.8° | 0.0° |
| C13 | C18 | N08 | H181 | 180.0° | 180.0° |
| C13 | C18 | N08 | C14 | 0.5° | 0.0° |
| O02 | C14 | N08 | C18 | 0.6° | 0.0° |
| O02 | C14 | N08 | C15 | 178.8° | 180.0° |
| O02 | C14 | C15 | N07 | 120.2° | 180.0° |
| O02 | C14 | C15 | H151 | 59.8° | 0.0° |
| C18 | N08 | C14 | C15 | 179.4° | 180.0° |
| N08 | C14 | C15 | N07 | 61.2° | 0.0° |
| N08 | C14 | C15 | H151 | 118.8° | 180.0° |
| C14 | N08 | C18 | H181 | 179.5° | 180.0° |
| C14 | C15 | N07 | H151 | 180.0° | 180.0° |
| C14 | C15 | N07 | N05 | 179.9° | 180.0° |
| C15 | N07 | N05 | C11 | 37.3° | 0.0° |
| C15 | N07 | N05 | C09 | 142.4° | 179.7° |
| N07 | N05 | C11 | O04 | 0.1° | 0.5° |
| N07 | N05 | C11 | C09 | 179.8° | 179.7° |
| N07 | N05 | C11 | N06 | 179.8° | 180.0° |
| N07 | N05 | C09 | C10 | 179.9° | 179.7° |
| N05 | N07 | C15 | H151 | 0.1° | 0.0° |
| N07 | N05 | C09 | H092 | 60.1° | 61.2° |
| N07 | N05 | C09 | H091 | 60.3° | 61.7° |
| O04 | C11 | N05 | N06 | 179.9° | 179.5° |
| O04 | C11 | N05 | C09 | 179.9° | 179.8° |
| O04 | C11 | N06 | C10 | 180.0° | 180.0° |
| O04 | C11 | N06 | H061 | 0.0° | 0.4° |
| C11 | N05 | C09 | C10 | 0.1° | 0.0° |
| N05 | C11 | N06 | C10 | 0.0° | 0.4° |
| C11 | N05 | C09 | H092 | 119.7° | 118.5° |
| C11 | N05 | C09 | H091 | 119.9° | 118.6° |
| N05 | C11 | N06 | H061 | 180.0° | 179.9° |
| C09 | N05 | C11 | N06 | 0.0° | 0.3° |
| N05 | C09 | C10 | H092 | 119.8° | 118.5° |
| N05 | C09 | C10 | H091 | 119.8° | 118.7° |
| N05 | C09 | C10 | N06 | 0.1° | 0.2° |
| N05 | C09 | C10 | O03 | 179.9° | 180.0° |
| N05 | C09 | H092 | H091 | 120.6° | 123.0° |
| C11 | N06 | C10 | C09 | 0.1° | 0.4° |
| C11 | N06 | C10 | H061 | 180.0° | 179.6° |
| C11 | N06 | C10 | O03 | 180.0° | 179.8° |
| C09 | C10 | N06 | O03 | 180.0° | 179.8° |
| C10 | C09 | H092 | H091 | 120.7° | 122.9° |
| C09 | C10 | N06 | H061 | 179.9° | 180.0° |
| N06 | C10 | C09 | H092 | 119.7° | 118.7° |
| N06 | C10 | C09 | H091 | 119.9° | 118.4° |
| O03 | C10 | C09 | H092 | 60.3° | 61.5° |
| O03 | C10 | C09 | H091 | 60.2° | 61.4° |
| O03 | C10 | N06 | H061 | 0.0° | 0.2° |
| H171 | C17 | C20 | H201 | 0.2° | 0.3° |
| H161 | C16 | C19 | H191 | 0.2° | 0.3° |
