A1L46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 0.00Å | Aromatic |
| C01 | C06 | sing | 1.37Å | 0.00Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 0.00Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 0.00Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 0.00Å | Aromatic |
| C04 | N01 | sing | 1.38Å | 0.00Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 0.00Å | Aromatic |
| C05 | C08 | sing | 1.46Å | 0.00Å | Aromatic |
| N01 | C07 | sing | 1.36Å | 0.00Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 0.00Å | Aromatic |
| C07 | C09 | sing | 1.51Å | 0.00Å | |
| C08 | C11 | sing | 1.51Å | 0.00Å | |
| C09 | N02 | sing | 1.47Å | 0.00Å | |
| C09 | C13 | sing | 1.51Å | 0.00Å | |
| C09 | C14 | sing | 1.53Å | 0.00Å | |
| N02 | C10 | sing | 1.47Å | 0.00Å | |
| C10 | C11 | sing | 1.54Å | 0.00Å | |
| C10 | C12 | sing | 1.51Å | 0.00Å | |
| C12 | O01 | doub | 1.21Å | 0.00Å | |
| C12 | O02 | sing | 1.34Å | 0.00Å | |
| C13 | O03 | doub | 1.21Å | 0.00Å | |
| C13 | O04 | sing | 1.34Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C15 | C16 | sing | 1.51Å | 0.00Å | |
| C16 | O05 | doub | 1.21Å | 0.00Å | |
| C16 | O06 | sing | 1.34Å | 0.00Å | |
| C01 | H01 | sing | 1.08Å | 0.00Å | |
| C02 | H02 | sing | 1.08Å | 0.00Å | |
| C03 | H03 | sing | 1.08Å | 0.00Å | |
| C06 | H04 | sing | 1.08Å | 0.00Å | |
| C10 | H07 | sing | 1.09Å | 0.00Å | |
| C11 | H09 | sing | 1.09Å | 0.00Å | |
| C11 | H08 | sing | 1.09Å | 0.00Å | |
| C14 | H12 | sing | 1.09Å | 0.00Å | |
| C14 | H13 | sing | 1.09Å | 0.00Å | |
| C15 | H15 | sing | 1.09Å | 0.00Å | |
| C15 | H14 | sing | 1.09Å | 0.00Å | |
| N01 | H05 | sing | 0.97Å | 0.00Å | |
| N02 | H06 | sing | 1.01Å | 0.00Å | |
| O02 | H2 | sing | 0.97Å | 0.00Å | |
| O04 | H3 | sing | 0.97Å | 0.00Å | |
| O06 | H4 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 90.0° | 120.6° |
| C01 | C02 | C03 | 90.0° | 120.6° |
| C02 | C01 | H01 | 90.0° | 119.7° |
| C01 | C02 | H02 | 90.0° | 119.7° |
| C01 | C06 | C05 | 90.0° | 119.9° |
| C06 | C01 | H01 | 90.0° | 119.7° |
| C01 | C06 | H04 | 90.0° | 120.0° |
| C02 | C03 | C04 | 90.0° | 119.8° |
| C03 | C02 | H02 | 90.0° | 119.7° |
| C02 | C03 | H03 | 90.0° | 120.1° |
| C03 | C04 | C05 | 90.0° | 119.4° |
| C03 | C04 | N01 | 90.0° | 133.3° |
| C04 | C03 | H03 | 90.0° | 120.1° |
| C05 | C04 | N01 | 90.0° | 107.3° |
| C04 | C05 | C06 | 90.0° | 119.8° |
| C04 | C05 | C08 | 90.0° | 105.8° |
| C04 | N01 | C07 | 90.0° | 109.9° |
| C04 | N01 | H05 | 90.0° | 125.1° |
| C06 | C05 | C08 | 90.0° | 134.4° |
| C05 | C06 | H04 | 90.0° | 120.1° |
| C05 | C08 | C07 | 90.0° | 107.5° |
| C05 | C08 | C11 | 90.0° | 128.8° |
| N01 | C07 | C08 | 90.0° | 109.5° |
| N01 | C07 | C09 | 90.0° | 127.5° |
| C07 | N01 | H05 | 90.0° | 125.0° |
| C08 | C07 | C09 | 90.0° | 122.9° |
| C07 | C08 | C11 | 90.0° | 123.7° |
| C07 | C09 | N02 | 90.0° | 108.4° |
| C07 | C09 | C13 | 90.0° | 109.7° |
| C07 | C09 | C14 | 90.0° | 109.7° |
| C08 | C11 | C10 | 90.0° | 107.9° |
| C08 | C11 | H09 | 90.0° | 109.8° |
| C08 | C11 | H08 | 90.0° | 109.7° |
| N02 | C09 | C13 | 90.0° | 109.7° |
| N02 | C09 | C14 | 90.0° | 109.7° |
| C09 | N02 | C10 | 90.0° | 111.5° |
| C09 | N02 | H06 | 90.0° | 111.1° |
| C13 | C09 | C14 | 90.0° | 109.7° |
| C09 | C13 | O03 | 90.0° | 120.0° |
| C09 | C13 | O04 | 90.0° | 120.0° |
| C09 | C14 | C15 | 90.0° | 109.4° |
| C09 | C14 | H12 | 90.0° | 109.4° |
| C09 | C14 | H13 | 90.0° | 109.5° |
| N02 | C10 | C11 | 90.0° | 109.4° |
| N02 | C10 | C12 | 90.0° | 109.5° |
| N02 | C10 | H07 | 90.0° | 109.5° |
| C10 | N02 | H06 | 90.0° | 111.0° |
| C11 | C10 | C12 | 90.0° | 109.5° |
| C11 | C10 | H07 | 90.0° | 109.4° |
| C10 | C11 | H09 | 90.0° | 109.8° |
| C10 | C11 | H08 | 90.0° | 109.8° |
| C10 | C12 | O01 | 90.0° | 120.0° |
| C10 | C12 | O02 | 90.0° | 120.0° |
| C12 | C10 | H07 | 90.0° | 109.5° |
| O01 | C12 | O02 | 90.0° | 120.0° |
| C12 | O02 | H2 | 90.0° | 117.0° |
| O03 | C13 | O04 | 90.0° | 120.0° |
| C13 | O04 | H3 | 90.0° | 117.0° |
| C14 | C15 | C16 | 90.0° | 109.4° |
| C15 | C14 | H12 | 90.0° | 109.4° |
| C15 | C14 | H13 | 90.0° | 109.5° |
| C14 | C15 | H15 | 90.0° | 109.4° |
| C14 | C15 | H14 | 90.0° | 109.5° |
| C15 | C16 | O05 | 90.0° | 120.1° |
| C15 | C16 | O06 | 90.0° | 120.0° |
| C16 | C15 | H15 | 90.0° | 109.5° |
| C16 | C15 | H14 | 90.0° | 109.5° |
| O05 | C16 | O06 | 90.0° | 119.9° |
| C16 | O06 | H4 | 90.0° | 117.0° |
| H09 | C11 | H08 | 90.0° | 109.8° |
| H12 | C14 | H13 | 90.0° | 109.5° |
| H15 | C15 | H14 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H01 | 90.0° | 179.7° |
| C01 | C02 | C03 | H02 | 90.0° | 180.0° |
| C01 | C02 | C03 | C04 | 90.0° | 0.0° |
| C02 | C01 | C06 | C05 | 90.0° | 0.0° |
| C01 | C02 | C03 | H03 | 90.0° | 180.0° |
| C02 | C01 | C06 | H04 | 90.0° | 179.9° |
| C06 | C01 | C02 | C03 | 90.0° | 0.0° |
| C01 | C06 | C05 | C04 | 90.0° | 0.0° |
| C01 | C06 | C05 | H04 | 90.0° | 180.0° |
| C01 | C06 | C05 | C08 | 90.0° | 179.9° |
| C06 | C01 | C02 | H02 | 90.0° | 180.0° |
| C02 | C03 | C04 | H03 | 90.0° | 180.0° |
| C02 | C03 | C04 | C05 | 90.0° | 0.0° |
| C02 | C03 | C04 | N01 | 90.0° | 180.0° |
| C03 | C02 | C01 | H01 | 90.0° | 179.8° |
| C03 | C04 | C05 | N01 | 90.0° | 180.0° |
| C03 | C04 | C05 | C06 | 90.0° | 0.0° |
| C03 | C04 | C05 | C08 | 90.0° | 180.0° |
| C03 | C04 | N01 | C07 | 90.0° | 180.0° |
| C04 | C03 | C02 | H02 | 90.0° | 179.9° |
| C03 | C04 | N01 | H05 | 90.0° | 0.1° |
| C04 | C05 | C06 | C08 | 90.0° | 179.9° |
| C05 | C04 | N01 | C07 | 90.0° | 0.1° |
| C04 | C05 | C08 | C07 | 90.0° | 0.1° |
| C04 | C05 | C08 | C11 | 90.0° | 179.7° |
| C05 | C04 | C03 | H03 | 90.0° | 180.0° |
| C04 | C05 | C06 | H04 | 90.0° | 179.9° |
| C05 | C04 | N01 | H05 | 90.0° | 179.9° |
| N01 | C04 | C05 | C06 | 90.0° | 180.0° |
| N01 | C04 | C05 | C08 | 90.0° | 0.1° |
| C04 | N01 | C07 | H05 | 90.0° | 179.9° |
| C04 | N01 | C07 | C08 | 90.0° | 0.0° |
| C04 | N01 | C07 | C09 | 90.0° | 179.9° |
| N01 | C04 | C03 | H03 | 90.0° | 0.0° |
| C06 | C05 | C08 | C07 | 90.0° | 180.0° |
| C06 | C05 | C08 | C11 | 90.0° | 0.2° |
| C05 | C06 | C01 | H01 | 90.0° | 179.7° |
| C05 | C08 | C07 | N01 | 90.0° | 0.0° |
| C05 | C08 | C07 | C11 | 90.0° | 179.8° |
| C05 | C08 | C07 | C09 | 90.0° | 179.9° |
| C05 | C08 | C11 | C10 | 90.0° | 164.2° |
| C08 | C05 | C06 | H04 | 90.0° | 0.1° |
| C05 | C08 | C11 | H09 | 90.0° | 44.6° |
| C05 | C08 | C11 | H08 | 90.0° | 76.2° |
| N01 | C07 | C08 | C09 | 90.0° | 179.9° |
| N01 | C07 | C08 | C11 | 90.0° | 179.8° |
| N01 | C07 | C09 | N02 | 90.0° | 163.2° |
| N01 | C07 | C09 | C13 | 90.0° | 77.0° |
| N01 | C07 | C09 | C14 | 90.0° | 43.5° |
| C08 | C07 | C09 | N02 | 90.0° | 16.7° |
| C08 | C07 | C09 | C13 | 90.0° | 103.1° |
| C08 | C07 | C09 | C14 | 90.0° | 136.4° |
| C07 | C08 | C11 | C10 | 90.0° | 15.5° |
| C07 | C08 | C11 | H09 | 90.0° | 135.2° |
| C07 | C08 | C11 | H08 | 90.0° | 104.1° |
| C08 | C07 | N01 | H05 | 90.0° | 179.9° |
| C09 | C07 | C08 | C11 | 90.0° | 0.3° |
| C07 | C09 | N02 | C13 | 90.0° | 119.8° |
| C07 | C09 | N02 | C14 | 90.0° | 119.7° |
| C07 | C09 | C13 | C14 | 90.0° | 120.5° |
| C07 | C09 | N02 | C10 | 90.0° | 51.7° |
| C07 | C09 | C13 | O03 | 90.0° | 25.0° |
| C07 | C09 | C13 | O04 | 90.0° | 155.0° |
| C07 | C09 | C14 | C15 | 90.0° | 175.0° |
| C07 | C09 | C14 | H12 | 90.0° | 55.1° |
| C07 | C09 | C14 | H13 | 90.0° | 65.0° |
| C09 | C07 | N01 | H05 | 90.0° | 0.0° |
| C07 | C09 | N02 | H06 | 90.0° | 72.6° |
| C08 | C11 | C10 | N02 | 90.0° | 48.7° |
| C08 | C11 | C10 | H09 | 90.0° | 119.6° |
| C08 | C11 | C10 | H08 | 90.0° | 119.5° |
| C08 | C11 | C10 | C12 | 90.0° | 168.7° |
| C08 | C11 | C10 | H07 | 90.0° | 71.3° |
| C08 | C11 | H09 | H08 | 90.0° | 120.7° |
| N02 | C09 | C13 | C14 | 90.0° | 120.5° |
| C09 | N02 | C10 | H06 | 90.0° | 124.3° |
| C09 | N02 | C10 | C11 | 90.0° | 71.3° |
| C09 | N02 | C10 | C12 | 90.0° | 168.7° |
| N02 | C09 | C13 | O03 | 90.0° | 144.0° |
| N02 | C09 | C13 | O04 | 90.0° | 36.0° |
| N02 | C09 | C14 | C15 | 90.0° | 56.0° |
| C09 | N02 | C10 | H07 | 90.0° | 48.7° |
| N02 | C09 | C14 | H12 | 90.0° | 63.9° |
| N02 | C09 | C14 | H13 | 90.0° | 176.0° |
| C13 | C09 | N02 | C10 | 90.0° | 68.1° |
| C09 | C13 | O03 | O04 | 90.0° | 180.0° |
| C13 | C09 | C14 | C15 | 90.0° | 64.5° |
| C13 | C09 | C14 | H12 | 90.0° | 175.6° |
| C13 | C09 | C14 | H13 | 90.0° | 55.5° |
| C13 | C09 | N02 | H06 | 90.0° | 167.6° |
| C09 | C13 | O04 | H3 | 90.0° | 180.0° |
| C14 | C09 | N02 | C10 | 90.0° | 171.4° |
| C14 | C09 | C13 | O03 | 90.0° | 95.5° |
| C14 | C09 | C13 | O04 | 90.0° | 84.5° |
| C09 | C14 | C15 | H12 | 90.0° | 119.9° |
| C09 | C14 | C15 | H13 | 90.0° | 120.0° |
| C09 | C14 | C15 | C16 | 90.0° | 180.0° |
| C09 | C14 | H12 | H13 | 90.0° | 120.0° |
| C09 | C14 | C15 | H15 | 90.0° | 60.1° |
| C09 | C14 | C15 | H14 | 90.0° | 60.0° |
| C14 | C09 | N02 | H06 | 90.0° | 47.1° |
| N02 | C10 | C11 | C12 | 90.0° | 120.0° |
| N02 | C10 | C11 | H07 | 90.0° | 120.0° |
| N02 | C10 | C12 | H07 | 90.0° | 120.1° |
| N02 | C10 | C12 | O01 | 90.0° | 19.9° |
| N02 | C10 | C12 | O02 | 90.0° | 160.0° |
| N02 | C10 | C11 | H09 | 90.0° | 168.4° |
| N02 | C10 | C11 | H08 | 90.0° | 70.8° |
| C11 | C10 | C12 | H07 | 90.0° | 120.0° |
| C11 | C10 | C12 | O01 | 90.0° | 100.1° |
| C11 | C10 | C12 | O02 | 90.0° | 80.0° |
| C10 | C11 | H09 | H08 | 90.0° | 120.8° |
| C11 | C10 | N02 | H06 | 90.0° | 53.0° |
| C10 | C12 | O01 | O02 | 90.0° | 179.9° |
| C12 | C10 | C11 | H09 | 90.0° | 71.6° |
| C12 | C10 | C11 | H08 | 90.0° | 49.2° |
| C12 | C10 | N02 | H06 | 90.0° | 66.9° |
| C10 | C12 | O02 | H2 | 90.0° | 180.0° |
| O01 | C12 | C10 | H07 | 90.0° | 140.0° |
| O01 | C12 | O02 | H2 | 90.0° | 0.0° |
| O02 | C12 | C10 | H07 | 90.0° | 39.9° |
| O03 | C13 | O04 | H3 | 90.0° | 0.0° |
| C14 | C15 | C16 | H15 | 90.0° | 119.9° |
| C14 | C15 | C16 | H14 | 90.0° | 120.0° |
| C14 | C15 | C16 | O05 | 90.0° | 0.0° |
| C14 | C15 | C16 | O06 | 90.0° | 180.0° |
| C15 | C14 | H12 | H13 | 90.0° | 120.0° |
| C14 | C15 | H15 | H14 | 90.0° | 120.0° |
| C15 | C16 | O05 | O06 | 90.0° | 180.0° |
| C16 | C15 | C14 | H12 | 90.0° | 60.1° |
| C16 | C15 | C14 | H13 | 90.0° | 60.0° |
| C16 | C15 | H15 | H14 | 90.0° | 120.1° |
| C15 | C16 | O06 | H4 | 90.0° | 180.0° |
| O05 | C16 | C15 | H15 | 90.0° | 119.9° |
| O05 | C16 | C15 | H14 | 90.0° | 120.0° |
| O05 | C16 | O06 | H4 | 90.0° | 0.1° |
| O06 | C16 | C15 | H15 | 90.0° | 60.0° |
| O06 | C16 | C15 | H14 | 90.0° | 60.0° |
| H01 | C01 | C02 | H02 | 90.0° | 0.2° |
| H01 | C01 | C06 | H04 | 90.0° | 0.3° |
| H02 | C02 | C03 | H03 | 90.0° | 0.1° |
| H07 | C10 | C11 | H09 | 90.0° | 48.3° |
| H07 | C10 | C11 | H08 | 90.0° | 169.2° |
| H07 | C10 | N02 | H06 | 90.0° | 173.0° |
| H12 | C14 | C15 | H15 | 90.0° | 180.0° |
| H12 | C14 | C15 | H14 | 90.0° | 59.9° |
| H13 | C14 | C15 | H15 | 90.0° | 59.9° |
| H13 | C14 | C15 | H14 | 90.0° | 180.0° |
