1YL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.36Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| O21 | C11 | doub | 1.21Å | 1.26Å | |
| C1 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| O20 | C12 | doub | 1.22Å | 1.28Å | |
| C3 | C4 | doub | 1.36Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.50Å | 1.46Å | |
| C11 | C9 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | sing | 1.40Å | 1.55Å | |
| C10 | C9 | doub | 1.41Å | 1.47Å | Aromatic |
| C10 | C5 | sing | 1.42Å | 1.46Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C18 | sing | 1.51Å | 1.60Å | |
| C5 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| C13 | C15 | sing | 1.52Å | 1.61Å | |
| C13 | C14 | doub | 1.36Å | 1.38Å | |
| C8 | C14 | sing | 1.48Å | 1.54Å | |
| C8 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.62Å | |
| C15 | C16 | sing | 1.55Å | 1.59Å | |
| C14 | O19 | sing | 1.36Å | 1.48Å | |
| C6 | C7 | sing | 1.36Å | 1.46Å | Aromatic |
| C16 | O19 | sing | 1.44Å | 1.49Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.4° | 120.9° |
| C2 | C1 | C10 | 120.4° | 119.7° |
| C1 | C2 | H5 | 120.3° | 119.5° |
| C2 | C1 | H6 | 119.8° | 120.1° |
| C2 | C3 | C4 | 120.4° | 121.0° |
| C2 | C3 | H4 | 119.8° | 119.5° |
| C3 | C2 | H5 | 120.3° | 119.6° |
| O21 | C11 | C12 | 115.7° | 121.0° |
| O21 | C11 | C9 | 122.4° | 121.1° |
| C1 | C10 | C9 | 121.5° | 121.4° |
| C1 | C10 | C5 | 119.0° | 119.4° |
| C10 | C1 | H6 | 119.8° | 120.1° |
| O20 | C12 | C11 | 119.5° | 120.2° |
| O20 | C12 | C13 | 122.0° | 120.2° |
| C3 | C4 | C5 | 120.0° | 119.7° |
| C3 | C4 | C18 | 122.2° | 120.2° |
| C4 | C3 | H4 | 119.8° | 119.5° |
| C12 | C11 | C9 | 121.9° | 117.9° |
| C11 | C12 | C13 | 118.5° | 119.6° |
| C11 | C9 | C10 | 123.6° | 120.9° |
| C11 | C9 | C8 | 118.1° | 119.4° |
| C12 | C13 | C15 | 130.6° | 130.4° |
| C12 | C13 | C14 | 119.8° | 122.2° |
| C9 | C10 | C5 | 119.4° | 119.2° |
| C10 | C9 | C8 | 118.3° | 119.8° |
| C10 | C5 | C4 | 120.7° | 119.2° |
| C10 | C5 | C6 | 121.7° | 119.6° |
| C9 | C8 | C14 | 120.1° | 120.6° |
| C9 | C8 | C7 | 122.3° | 120.0° |
| C5 | C4 | C18 | 117.8° | 120.1° |
| C4 | C5 | C6 | 117.6° | 121.2° |
| C4 | C18 | H1 | 109.5° | 109.4° |
| C4 | C18 | H2 | 109.5° | 109.5° |
| C4 | C18 | H3 | 109.5° | 109.5° |
| C5 | C6 | C7 | 119.0° | 120.5° |
| C5 | C6 | H7 | 120.5° | 119.7° |
| C15 | C13 | C14 | 109.5° | 107.4° |
| C13 | C15 | C17 | 109.5° | 111.0° |
| C13 | C15 | C16 | 100.0° | 101.7° |
| C13 | C15 | H13 | 111.0° | 111.0° |
| C13 | C14 | C8 | 121.4° | 120.3° |
| C13 | C14 | O19 | 110.9° | 111.6° |
| C14 | C8 | C7 | 117.5° | 119.5° |
| C8 | C14 | O19 | 127.6° | 128.0° |
| C8 | C7 | C6 | 119.3° | 120.9° |
| C8 | C7 | H8 | 120.4° | 119.5° |
| C17 | C15 | C16 | 113.6° | 110.7° |
| C17 | C15 | H13 | 111.0° | 110.8° |
| C15 | C17 | H14 | 109.5° | 109.4° |
| C15 | C17 | H15 | 109.4° | 109.5° |
| C15 | C17 | H16 | 109.5° | 109.4° |
| C15 | C16 | O19 | 105.4° | 102.2° |
| C15 | C16 | H11 | 110.5° | 110.9° |
| C15 | C16 | H12 | 110.5° | 111.1° |
| C16 | C15 | H13 | 111.3° | 111.2° |
| C14 | O19 | C16 | 107.2° | 109.3° |
| C7 | C6 | H7 | 120.5° | 119.8° |
| C6 | C7 | H8 | 120.4° | 119.5° |
| O19 | C16 | H11 | 110.5° | 110.9° |
| O19 | C16 | H12 | 110.5° | 110.8° |
| H1 | C18 | H2 | 109.5° | 109.5° |
| H1 | C18 | H3 | 109.5° | 109.4° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 110.7° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C2 | C1 | C10 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C10 | C9 | 179.3° | 180.0° |
| C2 | C1 | C10 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C10 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | C18 | 179.4° | 179.7° |
| C3 | C2 | C1 | H6 | 180.0° | 179.9° |
| O21 | C11 | C12 | O20 | 0.4° | 0.0° |
| O21 | C11 | C12 | C9 | 179.8° | 180.0° |
| O21 | C11 | C12 | C13 | 180.0° | 180.0° |
| O21 | C11 | C9 | C10 | 0.0° | 0.3° |
| O21 | C11 | C9 | C8 | 178.7° | 179.6° |
| C1 | C10 | C9 | C11 | 0.3° | 0.2° |
| C1 | C10 | C9 | C5 | 179.1° | 180.0° |
| C1 | C10 | C9 | C8 | 179.0° | 179.9° |
| C1 | C10 | C5 | C4 | 0.6° | 0.0° |
| C1 | C10 | C5 | C6 | 179.8° | 179.8° |
| C10 | C1 | C2 | H5 | 180.0° | 179.9° |
| O20 | C12 | C11 | C13 | 179.6° | 180.0° |
| O20 | C12 | C11 | C9 | 179.4° | 179.9° |
| O20 | C12 | C13 | C15 | 0.9° | 1.0° |
| O20 | C12 | C13 | C14 | 179.9° | 179.2° |
| C3 | C4 | C5 | C10 | 0.6° | 0.0° |
| C3 | C4 | C5 | C18 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 179.8° | 179.8° |
| C3 | C4 | C18 | H1 | 89.8° | 89.8° |
| C3 | C4 | C18 | H2 | 150.2° | 30.2° |
| C3 | C4 | C18 | H3 | 30.2° | 150.3° |
| C4 | C3 | C2 | H5 | 179.9° | 179.9° |
| C12 | C11 | C9 | C10 | 179.7° | 179.7° |
| C12 | C11 | C9 | C8 | 1.5° | 0.5° |
| C11 | C12 | C13 | C15 | 179.5° | 179.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.8° |
| C9 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C9 | C10 | C8 | 178.7° | 179.9° |
| C11 | C9 | C10 | C5 | 178.8° | 179.8° |
| C11 | C9 | C8 | C14 | 2.3° | 0.1° |
| C11 | C9 | C8 | C7 | 179.7° | 179.5° |
| C12 | C13 | C15 | C14 | 179.2° | 179.8° |
| C12 | C13 | C14 | C8 | 0.5° | 1.2° |
| C12 | C13 | C15 | C17 | 75.2° | 77.2° |
| C12 | C13 | C15 | C16 | 165.3° | 164.9° |
| C12 | C13 | C14 | O19 | 179.7° | 178.4° |
| C12 | C13 | C15 | H13 | 47.7° | 46.5° |
| C9 | C10 | C5 | C4 | 179.7° | 180.0° |
| C9 | C10 | C5 | C6 | 0.8° | 0.2° |
| C10 | C9 | C8 | C14 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 1.5° | 0.3° |
| C9 | C10 | C1 | H6 | 0.6° | 0.1° |
| C5 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C5 | C4 | C6 | 179.6° | 179.8° |
| C10 | C5 | C4 | C18 | 179.1° | 179.7° |
| C10 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C10 | C1 | H6 | 179.7° | 179.9° |
| C10 | C5 | C6 | H7 | 179.7° | 179.7° |
| C9 | C8 | C14 | C13 | 1.9° | 0.7° |
| C9 | C8 | C14 | C7 | 177.5° | 179.6° |
| C9 | C8 | C14 | O19 | 179.1° | 178.7° |
| C9 | C8 | C7 | C6 | 2.0° | 0.3° |
| C9 | C8 | C7 | H8 | 178.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | C4 | C18 | H1 | 89.9° | 90.0° |
| C5 | C4 | C18 | H2 | 30.2° | 150.0° |
| C5 | C4 | C18 | H3 | 150.1° | 30.0° |
| C5 | C4 | C3 | H4 | 179.7° | 180.0° |
| C4 | C5 | C6 | H7 | 0.2° | 0.1° |
| C18 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | C18 | H1 | H2 | 120.0° | 120.1° |
| C4 | C18 | H1 | H3 | 120.0° | 120.0° |
| C4 | C18 | H2 | H3 | 120.0° | 120.1° |
| C18 | C4 | C3 | H4 | 0.6° | 0.2° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | H8 | 178.9° | 180.0° |
| C15 | C13 | C14 | C8 | 178.8° | 178.7° |
| C13 | C15 | C17 | C16 | 110.8° | 112.2° |
| C13 | C15 | C17 | H13 | 122.9° | 123.8° |
| C13 | C15 | C16 | H13 | 117.4° | 118.2° |
| C15 | C13 | C14 | O19 | 0.4° | 1.8° |
| C13 | C15 | C16 | O19 | 24.5° | 25.0° |
| C13 | C15 | C16 | H11 | 94.9° | 143.2° |
| C13 | C15 | C16 | H12 | 143.8° | 93.3° |
| C13 | C15 | C17 | H14 | 180.0° | 60.0° |
| C13 | C15 | C17 | H15 | 60.0° | 180.0° |
| C13 | C15 | C17 | H16 | 60.0° | 60.0° |
| C13 | C14 | C8 | O19 | 179.1° | 179.4° |
| C13 | C14 | C8 | C7 | 179.4° | 179.7° |
| C14 | C13 | C15 | C17 | 104.0° | 102.9° |
| C14 | C13 | C15 | C16 | 15.5° | 14.9° |
| C13 | C14 | O19 | C16 | 16.4° | 19.7° |
| C14 | C13 | C15 | H13 | 133.1° | 133.3° |
| C14 | C8 | C7 | C6 | 179.5° | 179.9° |
| C8 | C14 | O19 | C16 | 164.4° | 160.8° |
| C14 | C8 | C7 | H8 | 0.5° | 0.0° |
| C7 | C8 | C14 | O19 | 1.5° | 0.9° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 178.9° | 179.9° |
| C17 | C15 | C16 | H13 | 126.1° | 123.7° |
| C17 | C15 | C16 | O19 | 92.0° | 93.1° |
| C17 | C15 | C16 | H11 | 148.6° | 25.1° |
| C17 | C15 | C16 | H12 | 27.4° | 148.6° |
| C15 | C17 | H14 | H15 | 120.0° | 120.0° |
| C15 | C17 | H14 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | O19 | C14 | 26.0° | 27.9° |
| C15 | C16 | O19 | H11 | 119.3° | 118.2° |
| C15 | C16 | O19 | H12 | 119.4° | 118.4° |
| C15 | C16 | H11 | H12 | 121.9° | 123.7° |
| C16 | C15 | C17 | H14 | 69.2° | 52.2° |
| C16 | C15 | C17 | H15 | 170.8° | 67.8° |
| C16 | C15 | C17 | H16 | 50.8° | 172.2° |
| C14 | O19 | C16 | H11 | 93.4° | 146.1° |
| C14 | O19 | C16 | H12 | 145.4° | 90.5° |
| O19 | C16 | H11 | H12 | 121.9° | 123.5° |
| O19 | C16 | C15 | H13 | 141.9° | 143.2° |
| H1 | C18 | H2 | H3 | 120.0° | 119.9° |
| H4 | C3 | C2 | H5 | 0.0° | 0.1° |
| H5 | C2 | C1 | H6 | 0.0° | 0.0° |
| H7 | C6 | C7 | H8 | 1.1° | 0.0° |
| H11 | C16 | C15 | H13 | 22.5° | 98.6° |
| H12 | C16 | C15 | H13 | 98.8° | 24.9° |
| H13 | C15 | C17 | H14 | 57.1° | 176.1° |
| H13 | C15 | C17 | H15 | 62.9° | 56.1° |
| H13 | C15 | C17 | H16 | 177.1° | 63.9° |
| H14 | C17 | H15 | H16 | 120.0° | 120.0° |
