A1LWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C08 | sing | 1.51Å | 1.53Å | |
| O01 | C08 | sing | 1.43Å | 1.51Å | |
| O01 | C05 | sing | 1.35Å | 1.49Å | |
| C09 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C08 | C12 | sing | 1.54Å | 1.33Å | |
| C05 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C06 | doub | 1.41Å | 1.38Å | Aromatic |
| C12 | C07 | sing | 1.52Å | 1.43Å | |
| C03 | C07 | sing | 1.46Å | 1.43Å | |
| C03 | C04 | doub | 1.46Å | 1.40Å | Aromatic |
| C07 | O02 | doub | 1.21Å | 1.18Å | |
| C06 | C04 | sing | 1.42Å | 1.38Å | Aromatic |
| C06 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C19 | C17 | 120.0° | 120.0° |
| C19 | C21 | C20 | 120.0° | 120.1° |
| C21 | C19 | H12 | 120.0° | 120.0° |
| C19 | C21 | H14 | 120.0° | 120.0° |
| C19 | C17 | C14 | 119.8° | 120.0° |
| C19 | C17 | H10 | 120.1° | 120.0° |
| C17 | C19 | H12 | 120.0° | 120.0° |
| C21 | C20 | C18 | 120.1° | 119.9° |
| C21 | C20 | H13 | 119.9° | 120.1° |
| C20 | C21 | H14 | 120.0° | 120.0° |
| C17 | C14 | C18 | 120.3° | 120.0° |
| C17 | C14 | C08 | 119.7° | 120.0° |
| C14 | C17 | H10 | 120.1° | 120.0° |
| C20 | C18 | C14 | 119.8° | 120.0° |
| C20 | C18 | H11 | 120.1° | 120.0° |
| C18 | C20 | H13 | 120.0° | 120.0° |
| C18 | C14 | C08 | 120.0° | 120.0° |
| C14 | C18 | H11 | 120.1° | 120.0° |
| C14 | C08 | O01 | 116.3° | 109.5° |
| C14 | C08 | C12 | 117.4° | 109.5° |
| C14 | C08 | H3 | 98.2° | 109.5° |
| C08 | O01 | C05 | 113.5° | 118.8° |
| O01 | C08 | C12 | 119.7° | 109.3° |
| O01 | C08 | H3 | 98.3° | 109.6° |
| O01 | C05 | C09 | 118.1° | 119.8° |
| O01 | C05 | C03 | 121.1° | 120.6° |
| C05 | C09 | C10 | 120.2° | 121.9° |
| C09 | C05 | C03 | 120.7° | 119.6° |
| C05 | C09 | H4 | 119.9° | 119.1° |
| C09 | C10 | C06 | 119.5° | 121.2° |
| C10 | C09 | H4 | 119.9° | 119.1° |
| C09 | C10 | H5 | 120.3° | 119.4° |
| C08 | C12 | C07 | 120.3° | 107.1° |
| C08 | C12 | H1 | 106.7° | 109.9° |
| C08 | C12 | H2 | 106.7° | 110.0° |
| C12 | C08 | H3 | 99.4° | 109.5° |
| C05 | C03 | C07 | 117.4° | 119.4° |
| C05 | C03 | C04 | 119.1° | 119.4° |
| C10 | C06 | C04 | 120.8° | 119.4° |
| C10 | C06 | C13 | 117.9° | 121.4° |
| C06 | C10 | H5 | 120.3° | 119.4° |
| C12 | C07 | C03 | 118.7° | 116.6° |
| C12 | C07 | O02 | 118.0° | 121.7° |
| C07 | C12 | H1 | 106.7° | 109.9° |
| C07 | C12 | H2 | 106.7° | 110.0° |
| C07 | C03 | C04 | 123.5° | 121.2° |
| C03 | C07 | O02 | 123.3° | 121.7° |
| C03 | C04 | C06 | 119.7° | 118.6° |
| C03 | C04 | C11 | 121.9° | 121.8° |
| C04 | C06 | C13 | 121.2° | 119.2° |
| C06 | C04 | C11 | 118.4° | 119.6° |
| C06 | C13 | C16 | 119.8° | 119.7° |
| C06 | C13 | H7 | 120.1° | 120.1° |
| C04 | C11 | C15 | 120.8° | 119.7° |
| C04 | C11 | H6 | 119.6° | 120.2° |
| C13 | C16 | C15 | 119.7° | 120.9° |
| C16 | C13 | H7 | 120.1° | 120.2° |
| C13 | C16 | H9 | 120.1° | 119.5° |
| C11 | C15 | C16 | 120.2° | 120.9° |
| C15 | C11 | H6 | 119.6° | 120.2° |
| C11 | C15 | H8 | 119.9° | 119.6° |
| C16 | C15 | H8 | 119.9° | 119.6° |
| C15 | C16 | H9 | 120.2° | 119.5° |
| H1 | C12 | H2 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C19 | C17 | H12 | 180.0° | 179.7° |
| C19 | C21 | C20 | H14 | 180.0° | 179.7° |
| C21 | C19 | C17 | C14 | 0.0° | 0.1° |
| C19 | C21 | C20 | C18 | 0.0° | 0.5° |
| C21 | C19 | C17 | H10 | 180.0° | 180.0° |
| C19 | C21 | C20 | H13 | 180.0° | 180.0° |
| C17 | C19 | C21 | C20 | 0.1° | 0.3° |
| C19 | C17 | C14 | H10 | 180.0° | 179.9° |
| C19 | C17 | C14 | C18 | 0.1° | 0.1° |
| C19 | C17 | C14 | C08 | 179.8° | 179.8° |
| C17 | C19 | C21 | H14 | 179.9° | 180.0° |
| C21 | C20 | C18 | H13 | 180.0° | 179.5° |
| C21 | C20 | C18 | C14 | 0.1° | 0.5° |
| C21 | C20 | C18 | H11 | 179.9° | 179.5° |
| C20 | C21 | C19 | H12 | 179.9° | 180.0° |
| C17 | C14 | C18 | C20 | 0.2° | 0.3° |
| C17 | C14 | C18 | C08 | 179.7° | 179.7° |
| C17 | C14 | C08 | O01 | 39.2° | 40.1° |
| C17 | C14 | C08 | C12 | 169.4° | 79.7° |
| C17 | C14 | C08 | H3 | 64.3° | 160.2° |
| C17 | C14 | C18 | H11 | 179.8° | 179.7° |
| C14 | C17 | C19 | H12 | 180.0° | 179.8° |
| C20 | C18 | C14 | H11 | 180.0° | 180.0° |
| C20 | C18 | C14 | C08 | 179.8° | 180.0° |
| C18 | C20 | C21 | H14 | 180.0° | 179.8° |
| C18 | C14 | C08 | O01 | 140.5° | 140.2° |
| C18 | C14 | C08 | C12 | 10.9° | 100.0° |
| C18 | C14 | C08 | H3 | 116.0° | 20.0° |
| C18 | C14 | C17 | H10 | 179.9° | 180.0° |
| C14 | C18 | C20 | H13 | 179.9° | 180.0° |
| C14 | C08 | O01 | C12 | 150.7° | 119.9° |
| C14 | C08 | O01 | H3 | 103.5° | 120.1° |
| C14 | C08 | O01 | C05 | 170.8° | 172.6° |
| C14 | C08 | C12 | H3 | 104.4° | 120.1° |
| C14 | C08 | C12 | C07 | 146.2° | 178.3° |
| C14 | C08 | C12 | H1 | 92.3° | 59.0° |
| C14 | C08 | C12 | H2 | 24.7° | 62.2° |
| C08 | C14 | C17 | H10 | 0.2° | 0.3° |
| C08 | C14 | C18 | H11 | 0.1° | 0.0° |
| C08 | O01 | C05 | C09 | 157.8° | 157.7° |
| O01 | C08 | C12 | H3 | 105.2° | 120.0° |
| C08 | O01 | C05 | C03 | 22.6° | 22.6° |
| O01 | C08 | C12 | C07 | 4.2° | 58.4° |
| O01 | C08 | C12 | H1 | 117.3° | 60.9° |
| O01 | C08 | C12 | H2 | 125.8° | 177.9° |
| O01 | C05 | C09 | C03 | 179.5° | 179.7° |
| O01 | C05 | C09 | C10 | 179.8° | 179.4° |
| C05 | O01 | C08 | C12 | 20.1° | 52.6° |
| O01 | C05 | C03 | C07 | 0.6° | 0.7° |
| O01 | C05 | C03 | C04 | 179.8° | 179.3° |
| C05 | O01 | C08 | H3 | 85.7° | 67.3° |
| O01 | C05 | C09 | H4 | 0.2° | 0.5° |
| C05 | C09 | C10 | H4 | 180.0° | 180.0° |
| C05 | C09 | C10 | C06 | 0.1° | 0.1° |
| C09 | C05 | C03 | C07 | 179.9° | 179.6° |
| C09 | C05 | C03 | C04 | 0.3° | 0.4° |
| C05 | C09 | C10 | H5 | 179.9° | 180.0° |
| C10 | C09 | C05 | C03 | 0.3° | 0.2° |
| C09 | C10 | C06 | H5 | 180.0° | 179.9° |
| C09 | C10 | C06 | C04 | 0.1° | 0.2° |
| C09 | C10 | C06 | C13 | 179.9° | 179.8° |
| C08 | C12 | C07 | H1 | 121.5° | 119.4° |
| C08 | C12 | C07 | H2 | 121.5° | 119.5° |
| C08 | C12 | C07 | C03 | 28.4° | 39.8° |
| C08 | C12 | C07 | O02 | 150.2° | 140.1° |
| C08 | C12 | H1 | H2 | 115.1° | 121.3° |
| C05 | C03 | C07 | C12 | 25.5° | 12.0° |
| C05 | C03 | C07 | C04 | 179.6° | 180.0° |
| C05 | C03 | C07 | O02 | 153.1° | 168.0° |
| C05 | C03 | C04 | C06 | 0.2° | 0.2° |
| C05 | C03 | C04 | C11 | 179.7° | 179.8° |
| C03 | C05 | C09 | H4 | 179.7° | 179.8° |
| C10 | C06 | C04 | C03 | 0.0° | 0.1° |
| C10 | C06 | C04 | C13 | 179.8° | 180.0° |
| C10 | C06 | C04 | C11 | 179.9° | 179.9° |
| C10 | C06 | C13 | C16 | 179.9° | 179.9° |
| C06 | C10 | C09 | H4 | 179.9° | 179.9° |
| C10 | C06 | C13 | H7 | 0.0° | 0.1° |
| C12 | C07 | C03 | O02 | 178.6° | 180.0° |
| C12 | C07 | C03 | C04 | 154.1° | 168.1° |
| C07 | C12 | H1 | H2 | 115.1° | 121.1° |
| C07 | C12 | C08 | H3 | 109.5° | 61.6° |
| C07 | C03 | C04 | C06 | 179.7° | 179.8° |
| C07 | C03 | C04 | C11 | 0.2° | 0.2° |
| C03 | C07 | C12 | H1 | 93.1° | 79.5° |
| C03 | C07 | C12 | H2 | 149.9° | 159.4° |
| C04 | C03 | C07 | O02 | 27.3° | 12.0° |
| C03 | C04 | C06 | C11 | 179.9° | 180.0° |
| C03 | C04 | C06 | C13 | 179.9° | 180.0° |
| C03 | C04 | C11 | C15 | 179.9° | 180.0° |
| C03 | C04 | C11 | H6 | 0.1° | 0.1° |
| O02 | C07 | C12 | H1 | 88.3° | 100.5° |
| O02 | C07 | C12 | H2 | 28.7° | 20.6° |
| C04 | C06 | C13 | C16 | 0.2° | 0.1° |
| C06 | C04 | C11 | C15 | 0.2° | 0.1° |
| C04 | C06 | C10 | H5 | 180.0° | 179.8° |
| C06 | C04 | C11 | H6 | 179.8° | 179.9° |
| C04 | C06 | C13 | H7 | 179.8° | 179.9° |
| C13 | C06 | C04 | C11 | 0.2° | 0.1° |
| C06 | C13 | C16 | H7 | 180.0° | 180.0° |
| C06 | C13 | C16 | C15 | 0.2° | 0.0° |
| C13 | C06 | C10 | H5 | 0.1° | 0.1° |
| C06 | C13 | C16 | H9 | 179.8° | 180.0° |
| C04 | C11 | C15 | H6 | 180.0° | 180.0° |
| C04 | C11 | C15 | C16 | 0.2° | 0.1° |
| C04 | C11 | C15 | H8 | 179.8° | 180.0° |
| C13 | C16 | C15 | C11 | 0.2° | 0.0° |
| C13 | C16 | C15 | H9 | 180.0° | 180.0° |
| C13 | C16 | C15 | H8 | 179.8° | 180.0° |
| C11 | C15 | C16 | H8 | 180.0° | 179.9° |
| C11 | C15 | C16 | H9 | 179.8° | 180.0° |
| C16 | C15 | C11 | H6 | 179.8° | 179.9° |
| C15 | C16 | C13 | H7 | 179.8° | 180.0° |
| H1 | C12 | C08 | H3 | 12.0° | 179.0° |
| H2 | C12 | C08 | H3 | 129.0° | 57.9° |
| H4 | C09 | C10 | H5 | 0.1° | 0.0° |
| H6 | C11 | C15 | H8 | 0.2° | 0.0° |
| H7 | C13 | C16 | H9 | 0.1° | 0.0° |
| H8 | C15 | C16 | H9 | 0.1° | 0.1° |
| H10 | C17 | C19 | H12 | 0.0° | 0.3° |
| H11 | C18 | C20 | H13 | 0.1° | 0.0° |
| H12 | C19 | C21 | H14 | 0.1° | 0.3° |
| H13 | C20 | C21 | H14 | 0.0° | 0.3° |
