A1L2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.53Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | N01 | sing | 1.48Å | 1.46Å | |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N01 | O01 | doub | 1.22Å | 1.17Å | |
| N01 | O02 | doub | 1.22Å | 1.17Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | O03 | sing | 1.46Å | 1.38Å | |
| C15 | C16 | doub | 1.33Å | 1.34Å | |
| C16 | C17 | sing | 1.47Å | 1.55Å | |
| C17 | O03 | sing | 1.35Å | 1.39Å | |
| C17 | O04 | doub | 1.22Å | 1.18Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H08 | sing | 1.09Å | 1.10Å | |
| C10 | H03 | sing | 1.08Å | 1.08Å | |
| C02 | H05 | sing | 1.08Å | 1.08Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H07 | sing | 1.08Å | 1.08Å | |
| C05 | H09 | sing | 1.08Å | 1.08Å | |
| C01 | H13 | sing | 1.08Å | 1.08Å | |
| C08 | H02 | sing | 1.08Å | 1.08Å | |
| C11 | H01 | sing | 1.08Å | 1.08Å | |
| C13 | H04 | sing | 1.09Å | 1.10Å | |
| C13 | H06 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 119.5° | 119.9° |
| C01 | C02 | C03 | 120.3° | 120.2° |
| C01 | C02 | H05 | 119.9° | 119.9° |
| C02 | C01 | H13 | 120.2° | 120.1° |
| C01 | C06 | C05 | 119.5° | 119.7° |
| C01 | C06 | C09 | 121.7° | 120.1° |
| C06 | C01 | H13 | 120.3° | 120.0° |
| C02 | C03 | C04 | 120.4° | 120.3° |
| C03 | C02 | H05 | 119.9° | 119.9° |
| C02 | C03 | H12 | 119.8° | 119.9° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C04 | C03 | H12 | 119.8° | 119.8° |
| C03 | C04 | H07 | 119.9° | 120.0° |
| C04 | C05 | C06 | 120.2° | 119.9° |
| C05 | C04 | H07 | 119.9° | 120.0° |
| C04 | C05 | H09 | 119.9° | 120.0° |
| C05 | C06 | C09 | 118.8° | 120.1° |
| C06 | C05 | H09 | 119.9° | 120.1° |
| C06 | C09 | C08 | 120.0° | 120.1° |
| C06 | C09 | C10 | 119.8° | 120.1° |
| C08 | C07 | C12 | 118.9° | 120.1° |
| C08 | C07 | N01 | 116.5° | 119.9° |
| C07 | C08 | C09 | 120.6° | 119.9° |
| C07 | C08 | H02 | 119.7° | 120.1° |
| C12 | C07 | N01 | 124.6° | 120.0° |
| C07 | C12 | C11 | 120.2° | 120.3° |
| C07 | C12 | C13 | 123.1° | 119.9° |
| C07 | N01 | O01 | 123.3° | 120.0° |
| C07 | N01 | O02 | 118.3° | 120.0° |
| C08 | C09 | C10 | 120.3° | 119.8° |
| C09 | C08 | H02 | 119.7° | 120.1° |
| C09 | C10 | C11 | 119.6° | 119.9° |
| C09 | C10 | H03 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H03 | 120.2° | 120.1° |
| C10 | C11 | H01 | 119.8° | 119.9° |
| C11 | C12 | C13 | 116.7° | 119.9° |
| C12 | C11 | H01 | 119.8° | 119.9° |
| C12 | C13 | C14 | 107.4° | 109.5° |
| C12 | C13 | H04 | 110.0° | 109.5° |
| C12 | C13 | H06 | 110.0° | 109.5° |
| O01 | N01 | O02 | 118.4° | 120.0° |
| C13 | C14 | C15 | 108.5° | 110.2° |
| C13 | C14 | O03 | 111.5° | 110.0° |
| C13 | C14 | H08 | 108.7° | 110.2° |
| C14 | C13 | H04 | 110.0° | 109.5° |
| C14 | C13 | H06 | 110.0° | 109.5° |
| C15 | C14 | O03 | 108.3° | 106.0° |
| C14 | C15 | C16 | 107.5° | 106.9° |
| C15 | C14 | H08 | 108.9° | 110.2° |
| C14 | C15 | H11 | 126.3° | 126.5° |
| C14 | O03 | C17 | 109.1° | 107.6° |
| O03 | C14 | H08 | 111.0° | 110.3° |
| C15 | C16 | C17 | 107.2° | 109.6° |
| C15 | C16 | H10 | 126.4° | 125.2° |
| C16 | C15 | H11 | 126.3° | 126.6° |
| C16 | C17 | O03 | 107.2° | 109.9° |
| C16 | C17 | O04 | 127.0° | 125.1° |
| C17 | C16 | H10 | 126.4° | 125.2° |
| O03 | C17 | O04 | 125.8° | 125.0° |
| H04 | C13 | H06 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H13 | 180.0° | 179.4° |
| C01 | C02 | C03 | H05 | 180.0° | 179.6° |
| C01 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | C01 | C06 | C05 | 0.3° | 0.6° |
| C02 | C01 | C06 | C09 | 179.5° | 179.7° |
| C01 | C02 | C03 | H12 | 179.8° | 179.7° |
| C06 | C01 | C02 | C03 | 0.0° | 0.6° |
| C01 | C06 | C05 | C04 | 0.4° | 0.3° |
| C01 | C06 | C05 | C09 | 179.2° | 179.7° |
| C01 | C06 | C09 | C08 | 30.6° | 0.1° |
| C01 | C06 | C09 | C10 | 150.5° | 179.7° |
| C06 | C01 | C02 | H05 | 180.0° | 179.8° |
| C01 | C06 | C05 | H09 | 179.6° | 179.8° |
| C02 | C03 | C04 | H12 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H07 | 179.9° | 179.9° |
| C03 | C02 | C01 | H13 | 180.0° | 180.0° |
| C03 | C04 | C05 | H07 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C03 | C02 | H05 | 179.8° | 180.0° |
| C03 | C04 | C05 | H09 | 179.8° | 179.9° |
| C04 | C05 | C06 | H09 | 180.0° | 179.9° |
| C04 | C05 | C06 | C09 | 179.6° | 180.0° |
| C05 | C04 | C03 | H12 | 179.9° | 180.0° |
| C05 | C06 | C09 | C08 | 148.6° | 179.8° |
| C05 | C06 | C09 | C10 | 30.3° | 0.0° |
| C06 | C05 | C04 | H07 | 179.8° | 179.9° |
| C05 | C06 | C01 | H13 | 179.6° | 180.0° |
| C06 | C09 | C08 | C07 | 179.5° | 179.9° |
| C06 | C09 | C08 | C10 | 178.9° | 179.8° |
| C06 | C09 | C10 | C11 | 179.2° | 180.0° |
| C06 | C09 | C10 | H03 | 0.8° | 0.1° |
| C09 | C06 | C05 | H09 | 0.4° | 0.1° |
| C09 | C06 | C01 | H13 | 0.5° | 0.3° |
| C06 | C09 | C08 | H02 | 0.5° | 0.0° |
| C08 | C07 | C12 | N01 | 178.4° | 179.9° |
| C07 | C08 | C09 | H02 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.7° | 0.3° |
| C08 | C07 | C12 | C11 | 0.9° | 0.2° |
| C08 | C07 | C12 | C13 | 179.5° | 180.0° |
| C08 | C07 | N01 | O01 | 165.4° | 38.6° |
| C08 | C07 | N01 | O02 | 12.5° | 141.5° |
| C12 | C07 | C08 | C09 | 1.0° | 0.1° |
| C07 | C12 | C11 | C10 | 0.6° | 0.3° |
| C07 | C12 | C11 | C13 | 178.6° | 179.8° |
| C12 | C07 | N01 | O01 | 13.0° | 141.5° |
| C12 | C07 | N01 | O02 | 169.1° | 38.5° |
| C07 | C12 | C13 | C14 | 101.6° | 83.7° |
| C12 | C07 | C08 | H02 | 179.0° | 180.0° |
| C07 | C12 | C11 | H01 | 179.4° | 179.8° |
| C07 | C12 | C13 | H04 | 138.7° | 36.3° |
| C07 | C12 | C13 | H06 | 18.1° | 156.2° |
| N01 | C07 | C08 | C09 | 179.5° | 180.0° |
| N01 | C07 | C12 | C11 | 179.3° | 179.7° |
| N01 | C07 | C12 | C13 | 2.2° | 0.0° |
| C07 | N01 | O01 | O02 | 177.8° | 179.9° |
| N01 | C07 | C08 | H02 | 0.5° | 0.1° |
| C08 | C09 | C10 | C11 | 0.3° | 0.2° |
| C08 | C09 | C10 | H03 | 179.7° | 179.7° |
| C09 | C10 | C11 | H03 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C09 | C08 | H02 | 179.3° | 179.8° |
| C09 | C10 | C11 | H01 | 179.7° | 180.0° |
| C10 | C11 | C12 | H01 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.2° | 179.9° |
| C11 | C12 | C13 | C14 | 77.0° | 96.5° |
| C12 | C11 | C10 | H03 | 179.7° | 180.0° |
| C11 | C12 | C13 | H04 | 42.7° | 143.5° |
| C11 | C12 | C13 | H06 | 163.3° | 23.5° |
| C12 | C13 | C14 | H04 | 119.7° | 120.0° |
| C12 | C13 | C14 | H06 | 119.7° | 120.0° |
| C12 | C13 | C14 | C15 | 58.9° | 175.0° |
| C12 | C13 | C14 | O03 | 60.3° | 68.5° |
| C12 | C13 | C14 | H08 | 177.1° | 53.3° |
| C13 | C12 | C11 | H01 | 0.8° | 0.1° |
| C12 | C13 | H04 | H06 | 121.0° | 120.0° |
| C13 | C14 | C15 | O03 | 121.2° | 118.9° |
| C13 | C14 | C15 | H08 | 118.1° | 121.7° |
| C13 | C14 | O03 | H08 | 121.3° | 121.7° |
| C13 | C14 | C15 | C16 | 120.6° | 119.2° |
| C13 | C14 | O03 | C17 | 113.7° | 119.4° |
| C14 | C13 | H04 | H06 | 121.0° | 120.0° |
| C13 | C14 | C15 | H11 | 59.4° | 60.9° |
| C15 | C14 | O03 | H08 | 119.4° | 119.2° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 4.1° | 0.0° |
| C15 | C14 | O03 | C17 | 5.5° | 0.4° |
| C14 | C15 | C16 | H10 | 175.9° | 179.8° |
| C15 | C14 | C13 | H04 | 178.5° | 65.0° |
| C15 | C14 | C13 | H06 | 60.8° | 55.0° |
| O03 | C14 | C15 | C16 | 0.6° | 0.2° |
| C14 | O03 | C17 | C16 | 7.9° | 0.4° |
| C14 | O03 | C17 | O04 | 171.3° | 179.6° |
| O03 | C14 | C13 | H04 | 59.4° | 51.5° |
| O03 | C14 | C13 | H06 | 180.0° | 171.5° |
| O03 | C14 | C15 | H11 | 179.5° | 179.8° |
| C15 | C16 | C17 | H10 | 180.0° | 179.8° |
| C15 | C16 | C17 | O03 | 7.6° | 0.2° |
| C15 | C16 | C17 | O04 | 171.6° | 179.7° |
| C16 | C15 | C14 | H08 | 121.3° | 119.1° |
| C16 | C17 | O03 | O04 | 179.2° | 180.0° |
| C17 | C16 | C15 | H11 | 175.9° | 180.0° |
| O03 | C17 | C16 | H10 | 172.4° | 180.0° |
| C17 | O03 | C14 | H08 | 125.0° | 118.9° |
| O04 | C17 | C16 | H10 | 8.4° | 0.1° |
| H10 | C16 | C15 | H11 | 4.1° | 0.2° |
| H08 | C14 | C13 | H04 | 63.2° | 173.3° |
| H08 | C14 | C13 | H06 | 57.4° | 66.8° |
| H08 | C14 | C15 | H11 | 58.7° | 60.9° |
| H03 | C10 | C11 | H01 | 0.3° | 0.1° |
| H05 | C02 | C03 | H12 | 0.2° | 0.1° |
| H05 | C02 | C01 | H13 | 0.0° | 0.3° |
| H12 | C03 | C04 | H07 | 0.1° | 0.0° |
| H07 | C04 | C05 | H09 | 0.2° | 0.0° |
