I2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.60Å | Aromatic |
| C10 | O4 | sing | 1.35Å | 1.17Å | |
| C13 | C11 | doub | 1.36Å | 1.50Å | |
| C13 | C18 | sing | 1.51Å | 1.55Å | |
| C15 | C9 | sing | 1.40Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.23Å | Aromatic |
| C17 | O4 | sing | 1.34Å | 1.43Å | |
| C17 | O6 | doub | 1.22Å | 1.18Å | |
| C20 | C12 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | sing | 1.51Å | 1.55Å | |
| C21 | O5 | sing | 1.43Å | 1.46Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.51Å | 1.53Å | |
| C26 | C18 | sing | 1.51Å | 1.53Å | |
| C26 | O7 | doub | 1.21Å | 1.26Å | |
| C26 | O8 | sing | 1.34Å | 1.26Å | |
| C28 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.46Å | 1.42Å | |
| C11 | C19 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | doub | 1.39Å | 1.28Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.13Å | Aromatic |
| C14 | O5 | sing | 1.36Å | 1.45Å | |
| C29 | F1 | sing | 1.40Å | 1.36Å | |
| C29 | F2 | sing | 1.40Å | 1.37Å | |
| C29 | F3 | sing | 1.40Å | 1.37Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å | |
| C13 | C17 | sing | 1.41Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C12 | 112.8° | 119.5° |
| C9 | C10 | O4 | 126.6° | 119.8° |
| C10 | C9 | C15 | 110.5° | 120.0° |
| C10 | C9 | C11 | 125.0° | 119.0° |
| C12 | C10 | O4 | 120.6° | 120.7° |
| C10 | C12 | C20 | 117.9° | 120.2° |
| C10 | C12 | C14 | 116.1° | 119.8° |
| C10 | O4 | C17 | 125.7° | 121.5° |
| C11 | C13 | C18 | 122.2° | 120.1° |
| C13 | C11 | C9 | 114.8° | 118.2° |
| C13 | C11 | C19 | 117.9° | 120.9° |
| C11 | C13 | C17 | 114.8° | 119.8° |
| C13 | C18 | C26 | 109.5° | 109.5° |
| C13 | C18 | H13 | 109.5° | 109.5° |
| C13 | C18 | H14 | 109.5° | 109.5° |
| C18 | C13 | C17 | 122.9° | 120.1° |
| C9 | C15 | C16 | 130.3° | 119.8° |
| C15 | C9 | C11 | 124.4° | 121.0° |
| C9 | C15 | H3 | 114.9° | 120.1° |
| C15 | C16 | C14 | 118.8° | 120.4° |
| C16 | C15 | H3 | 114.9° | 120.1° |
| C15 | C16 | H12 | 120.6° | 119.8° |
| O4 | C17 | O6 | 123.7° | 119.2° |
| O4 | C17 | C13 | 112.6° | 121.7° |
| O6 | C17 | C13 | 123.8° | 119.1° |
| C20 | C12 | C14 | 126.0° | 120.1° |
| C12 | C20 | H5 | 109.5° | 109.5° |
| C12 | C20 | H6 | 109.5° | 109.5° |
| C12 | C20 | H7 | 109.4° | 109.4° |
| C22 | C21 | O5 | 115.1° | 109.5° |
| C21 | C22 | C23 | 121.6° | 120.0° |
| C21 | C22 | C25 | 118.7° | 120.0° |
| C22 | C21 | H8 | 108.0° | 109.5° |
| C22 | C21 | H9 | 108.1° | 109.5° |
| C21 | O5 | C14 | 115.3° | 117.0° |
| O5 | C21 | H8 | 108.1° | 109.4° |
| O5 | C21 | H9 | 108.0° | 109.5° |
| C23 | C22 | C25 | 119.6° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | H18 | 120.1° | 120.0° |
| C22 | C25 | C28 | 120.9° | 120.0° |
| C22 | C25 | H19 | 119.5° | 120.0° |
| C23 | C24 | C27 | 120.7° | 120.0° |
| C23 | C24 | C29 | 119.7° | 120.0° |
| C24 | C23 | H18 | 120.2° | 120.0° |
| C27 | C24 | C29 | 119.6° | 120.0° |
| C24 | C27 | C28 | 119.5° | 120.0° |
| C24 | C27 | H20 | 120.2° | 120.0° |
| C24 | C29 | F1 | 110.0° | 109.5° |
| C24 | C29 | F2 | 109.3° | 109.4° |
| C24 | C29 | F3 | 108.5° | 109.5° |
| C18 | C26 | O7 | 120.0° | 120.0° |
| C18 | C26 | O8 | 120.4° | 120.0° |
| C26 | C18 | H13 | 109.4° | 109.5° |
| C26 | C18 | H14 | 109.4° | 109.4° |
| O7 | C26 | O8 | 119.6° | 120.0° |
| C26 | O8 | H21 | 109.5° | 117.0° |
| C25 | C28 | C27 | 119.6° | 120.0° |
| C25 | C28 | H10 | 120.2° | 120.1° |
| C28 | C25 | H19 | 119.5° | 120.0° |
| C27 | C28 | H10 | 120.2° | 119.9° |
| C28 | C27 | H20 | 120.2° | 120.0° |
| C9 | C11 | C19 | 122.7° | 120.9° |
| C11 | C19 | H15 | 109.5° | 109.5° |
| C11 | C19 | H16 | 109.5° | 109.5° |
| C11 | C19 | H17 | 109.5° | 109.5° |
| C12 | C14 | C16 | 131.6° | 120.5° |
| C12 | C14 | O5 | 116.1° | 119.7° |
| C16 | C14 | O5 | 112.3° | 119.7° |
| C14 | C16 | H12 | 120.6° | 119.8° |
| F1 | C29 | F2 | 109.9° | 109.5° |
| F1 | C29 | F3 | 110.1° | 109.5° |
| F2 | C29 | F3 | 109.0° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C12 | O4 | 179.8° | 179.7° |
| C10 | C9 | C11 | C13 | 0.3° | 0.0° |
| C10 | C9 | C15 | C11 | 179.8° | 179.9° |
| C10 | C9 | C15 | C16 | 0.1° | 0.1° |
| C9 | C10 | O4 | C17 | 5.7° | 0.0° |
| C9 | C10 | C12 | C20 | 179.6° | 180.0° |
| C10 | C9 | C11 | C19 | 155.6° | 180.0° |
| C9 | C10 | C12 | C14 | 0.3° | 0.0° |
| C10 | C9 | C15 | H3 | 179.9° | 180.0° |
| C12 | C10 | C9 | C15 | 0.0° | 0.1° |
| C12 | C10 | O4 | C17 | 174.4° | 179.7° |
| C10 | C12 | C20 | C14 | 179.9° | 180.0° |
| C12 | C10 | C9 | C11 | 179.8° | 180.0° |
| C10 | C12 | C14 | C16 | 0.6° | 0.0° |
| C10 | C12 | C14 | O5 | 179.8° | 180.0° |
| C10 | C12 | C20 | H5 | 90.1° | 89.9° |
| C10 | C12 | C20 | H6 | 150.0° | 150.0° |
| C10 | C12 | C20 | H7 | 29.9° | 29.9° |
| O4 | C10 | C9 | C15 | 179.8° | 179.8° |
| C10 | O4 | C17 | O6 | 170.8° | 179.7° |
| O4 | C10 | C12 | C20 | 0.2° | 0.3° |
| O4 | C10 | C9 | C11 | 0.4° | 0.3° |
| O4 | C10 | C12 | C14 | 179.9° | 179.7° |
| C10 | O4 | C17 | C13 | 9.1° | 0.6° |
| C11 | C13 | C18 | C17 | 174.7° | 179.5° |
| C13 | C11 | C9 | C15 | 179.9° | 179.9° |
| C11 | C13 | C17 | O4 | 8.1° | 0.9° |
| C11 | C13 | C17 | O6 | 171.7° | 180.0° |
| C11 | C13 | C18 | C26 | 102.0° | 93.5° |
| C13 | C11 | C9 | C19 | 155.2° | 180.0° |
| C11 | C13 | C18 | H13 | 138.0° | 146.5° |
| C11 | C13 | C18 | H14 | 18.0° | 26.5° |
| C13 | C11 | C19 | H15 | 180.0° | 5.3° |
| C13 | C11 | C19 | H16 | 60.0° | 114.7° |
| C13 | C11 | C19 | H17 | 60.0° | 125.3° |
| C18 | C13 | C17 | O4 | 176.9° | 179.7° |
| C18 | C13 | C17 | O6 | 3.3° | 0.5° |
| C13 | C18 | C26 | H13 | 120.0° | 120.1° |
| C13 | C18 | C26 | H14 | 120.0° | 120.0° |
| C13 | C18 | C26 | O7 | 33.1° | 0.0° |
| C13 | C18 | C26 | O8 | 147.7° | 180.0° |
| C18 | C13 | C11 | C9 | 179.2° | 180.0° |
| C18 | C13 | C11 | C19 | 24.3° | 0.0° |
| C13 | C18 | H13 | H14 | 120.0° | 120.0° |
| C9 | C15 | C16 | H3 | 180.0° | 179.9° |
| C15 | C9 | C11 | C19 | 24.7° | 0.0° |
| C9 | C15 | C16 | C14 | 0.2° | 0.1° |
| C9 | C15 | C16 | H12 | 179.8° | 180.0° |
| C16 | C15 | C9 | C11 | 179.7° | 180.0° |
| C15 | C16 | C14 | C12 | 0.6° | 0.1° |
| C15 | C16 | C14 | H12 | 180.0° | 179.9° |
| C15 | C16 | C14 | O5 | 179.7° | 179.9° |
| O4 | C17 | O6 | C13 | 179.8° | 179.1° |
| C20 | C12 | C14 | C16 | 179.2° | 180.0° |
| C20 | C12 | C14 | O5 | 0.1° | 0.0° |
| C12 | C20 | H5 | H6 | 120.0° | 120.1° |
| C12 | C20 | H5 | H7 | 120.0° | 119.9° |
| C12 | C20 | H6 | H7 | 120.0° | 120.0° |
| C22 | C21 | O5 | H8 | 120.8° | 120.0° |
| C22 | C21 | O5 | H9 | 120.8° | 120.0° |
| C21 | C22 | C23 | C25 | 178.6° | 179.7° |
| C21 | C22 | C23 | C24 | 178.5° | 180.0° |
| C21 | C22 | C25 | C28 | 178.6° | 180.0° |
| C22 | C21 | O5 | C14 | 145.5° | 180.0° |
| C22 | C21 | H8 | H9 | 117.4° | 120.0° |
| C21 | C22 | C23 | H18 | 1.5° | 0.0° |
| C21 | C22 | C25 | H19 | 1.4° | 0.0° |
| O5 | C21 | C22 | C23 | 43.7° | 90.0° |
| O5 | C21 | C22 | C25 | 137.7° | 90.3° |
| C21 | O5 | C14 | C12 | 100.6° | 180.0° |
| C21 | O5 | C14 | C16 | 80.1° | 0.0° |
| O5 | C21 | H8 | H9 | 117.4° | 120.0° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 0.2° | 0.0° |
| C22 | C23 | C24 | C29 | 179.9° | 180.0° |
| C23 | C22 | C25 | C28 | 0.1° | 0.3° |
| C23 | C22 | C21 | H8 | 77.2° | 150.0° |
| C23 | C22 | C21 | H9 | 164.5° | 30.0° |
| C23 | C22 | C25 | H19 | 179.9° | 179.7° |
| C25 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C25 | C28 | H19 | 180.0° | 180.0° |
| C22 | C25 | C28 | C27 | 0.0° | 0.0° |
| C25 | C22 | C21 | H8 | 101.5° | 29.7° |
| C25 | C22 | C21 | H9 | 16.9° | 149.7° |
| C22 | C25 | C28 | H10 | 180.0° | 180.0° |
| C25 | C22 | C23 | H18 | 179.8° | 179.7° |
| C23 | C24 | C27 | C29 | 179.9° | 179.9° |
| C23 | C24 | C27 | C28 | 0.2° | 0.3° |
| C23 | C24 | C29 | F1 | 115.2° | 90.0° |
| C23 | C24 | C29 | F2 | 124.1° | 150.0° |
| C23 | C24 | C29 | F3 | 5.3° | 30.0° |
| C23 | C24 | C27 | H20 | 179.8° | 179.9° |
| C24 | C27 | C28 | C25 | 0.1° | 0.3° |
| C24 | C27 | C28 | H20 | 180.0° | 179.8° |
| C27 | C24 | C29 | F1 | 64.7° | 90.0° |
| C27 | C24 | C29 | F2 | 56.0° | 30.0° |
| C27 | C24 | C29 | F3 | 174.8° | 150.0° |
| C24 | C27 | C28 | H10 | 179.9° | 179.7° |
| C27 | C24 | C23 | H18 | 179.8° | 180.0° |
| C29 | C24 | C27 | C28 | 179.9° | 179.8° |
| C24 | C29 | F1 | F2 | 120.4° | 120.0° |
| C24 | C29 | F1 | F3 | 119.5° | 120.0° |
| C24 | C29 | F2 | F3 | 118.4° | 120.0° |
| C29 | C24 | C23 | H18 | 0.1° | 0.1° |
| C29 | C24 | C27 | H20 | 0.1° | 0.0° |
| C18 | C26 | O7 | O8 | 179.2° | 180.0° |
| C26 | C18 | H13 | H14 | 119.9° | 120.0° |
| C18 | C26 | O8 | H21 | 179.2° | 180.0° |
| C26 | C18 | C13 | C17 | 72.7° | 87.1° |
| O7 | C26 | C18 | H13 | 86.9° | 120.1° |
| O7 | C26 | C18 | H14 | 153.1° | 120.0° |
| O7 | C26 | O8 | H21 | 0.0° | 0.0° |
| O8 | C26 | C18 | H13 | 92.3° | 60.0° |
| O8 | C26 | C18 | H14 | 27.7° | 60.0° |
| C25 | C28 | C27 | H10 | 180.0° | 180.0° |
| C25 | C28 | C27 | H20 | 179.9° | 179.9° |
| C27 | C28 | C25 | H19 | 180.0° | 180.0° |
| C11 | C9 | C15 | H3 | 0.3° | 0.0° |
| C9 | C11 | C19 | H15 | 25.5° | 174.7° |
| C9 | C11 | C19 | H16 | 145.5° | 65.4° |
| C9 | C11 | C19 | H17 | 94.5° | 54.7° |
| C9 | C11 | C13 | C17 | 4.2° | 0.6° |
| C11 | C19 | H15 | H16 | 120.0° | 120.0° |
| C11 | C19 | H15 | H17 | 120.0° | 120.1° |
| C11 | C19 | H16 | H17 | 120.0° | 120.1° |
| C19 | C11 | C13 | C17 | 160.6° | 179.5° |
| C12 | C14 | C16 | O5 | 179.1° | 180.0° |
| C14 | C12 | C20 | H5 | 90.1° | 90.0° |
| C14 | C12 | C20 | H6 | 29.9° | 30.0° |
| C14 | C12 | C20 | H7 | 149.9° | 150.1° |
| C12 | C14 | C16 | H12 | 179.4° | 180.0° |
| C14 | C16 | C15 | H3 | 179.8° | 180.0° |
| C14 | O5 | C21 | H8 | 24.7° | 60.0° |
| C14 | O5 | C21 | H9 | 93.7° | 60.0° |
| O5 | C14 | C16 | H12 | 0.3° | 0.1° |
| F1 | C29 | F2 | F3 | 120.8° | 120.0° |
| H3 | C15 | C16 | H12 | 0.2° | 0.1° |
| H5 | C20 | H6 | H7 | 120.0° | 119.9° |
| H10 | C28 | C25 | H19 | 0.0° | 0.0° |
| H10 | C28 | C27 | H20 | 0.1° | 0.1° |
| H13 | C18 | C13 | C17 | 47.3° | 32.9° |
| H14 | C18 | C13 | C17 | 167.3° | 152.9° |
| H15 | C19 | H16 | H17 | 120.0° | 119.9° |
