ILC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C8 | sing | 1.38Å | 1.50Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.40Å | |
| C8 | C9 | doub | 1.39Å | 1.47Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.48Å | 1.46Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.49Å | Aromatic |
| C10 | C13 | doub | 1.39Å | 1.50Å | Aromatic |
| C10 | C20 | sing | 1.39Å | 1.49Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.39Å | 1.48Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | N17 | sing | 1.40Å | 1.41Å | |
| C16 | C18 | sing | 1.39Å | 1.47Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.48Å | 1.44Å | |
| C21 | N17 | sing | 1.35Å | 1.45Å | |
| C21 | O23 | doub | 1.22Å | 1.28Å | |
| C22 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C27 | doub | 1.40Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | S26 | sing | 1.78Å | 1.67Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.43Å | |
| O3 | C4 | sing | 1.43Å | 1.46Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | F19 | sing | 1.35Å | 1.32Å | |
| C25 | S26 | sing | 1.73Å | 1.69Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | O29 | doub | 1.22Å | 1.24Å | |
| C28 | O30 | sing | 1.35Å | 1.35Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C12 | 121.6° | 120.2° |
| C2 | C1 | H1 | 119.2° | 119.9° |
| C1 | C2 | C8 | 117.1° | 120.0° |
| C1 | C2 | O3 | 126.8° | 120.0° |
| C12 | C1 | H1 | 119.2° | 119.9° |
| C1 | C12 | C11 | 120.4° | 120.1° |
| C1 | C12 | H12 | 119.8° | 120.0° |
| C8 | C2 | O3 | 116.1° | 120.0° |
| C2 | C8 | C9 | 121.5° | 119.8° |
| C2 | C8 | H8 | 119.2° | 120.1° |
| C2 | O3 | C4 | 114.4° | 106.8° |
| C9 | C8 | H8 | 119.2° | 120.1° |
| C8 | C9 | C10 | 125.0° | 120.1° |
| C8 | C9 | C11 | 118.0° | 119.8° |
| C10 | C9 | C11 | 117.1° | 120.1° |
| C9 | C10 | C13 | 121.2° | 120.1° |
| C9 | C10 | C20 | 121.0° | 120.0° |
| C9 | C11 | C12 | 121.4° | 120.0° |
| C9 | C11 | H11 | 119.3° | 120.0° |
| C13 | C10 | C20 | 117.9° | 119.9° |
| C10 | C13 | C14 | 121.1° | 120.0° |
| C10 | C13 | H13 | 119.4° | 120.0° |
| C10 | C20 | C18 | 120.8° | 119.9° |
| C10 | C20 | H20 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | C16 | 120.3° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C16 | C14 | H14 | 119.9° | 120.0° |
| C14 | C16 | N17 | 119.9° | 120.0° |
| C14 | C16 | C18 | 119.7° | 120.1° |
| N17 | C16 | C18 | 120.4° | 120.0° |
| C16 | N17 | C21 | 125.7° | 120.0° |
| C16 | N17 | HN17 | 117.2° | 120.0° |
| C16 | C18 | C20 | 120.3° | 120.0° |
| C16 | C18 | F19 | 121.6° | 120.0° |
| C18 | C20 | H20 | 119.6° | 120.1° |
| C20 | C18 | F19 | 118.1° | 120.0° |
| C22 | C21 | N17 | 124.8° | 119.9° |
| C22 | C21 | O23 | 117.9° | 120.0° |
| C21 | C22 | C24 | 119.7° | 121.8° |
| C21 | C22 | C27 | 127.7° | 121.7° |
| N17 | C21 | O23 | 117.4° | 120.0° |
| C21 | N17 | HN17 | 117.1° | 120.0° |
| C24 | C22 | C27 | 112.6° | 116.4° |
| C22 | C24 | C25 | 115.2° | 119.2° |
| C22 | C24 | H24 | 122.4° | 120.4° |
| C22 | C27 | S26 | 106.0° | 101.8° |
| C22 | C27 | C28 | 133.6° | 129.1° |
| C25 | C24 | H24 | 122.4° | 120.4° |
| C24 | C25 | S26 | 106.0° | 103.6° |
| C24 | C25 | H25 | 127.0° | 128.2° |
| S26 | C27 | C28 | 120.5° | 129.1° |
| C27 | S26 | C25 | 100.2° | 98.9° |
| C27 | C28 | O29 | 124.1° | 120.0° |
| C27 | C28 | O30 | 118.7° | 120.0° |
| O3 | C4 | H41 | 109.5° | 109.5° |
| O3 | C4 | H42 | 109.5° | 109.5° |
| O3 | C4 | H43 | 109.5° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.4° |
| H41 | C4 | H43 | 109.4° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| S26 | C25 | H25 | 127.0° | 128.2° |
| O29 | C28 | O30 | 117.2° | 120.0° |
| C28 | O30 | HO30 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C12 | H1 | 180.0° | 180.0° |
| C1 | C2 | C8 | O3 | 179.9° | 179.7° |
| C1 | C2 | C8 | C9 | 0.1° | 0.6° |
| C1 | C2 | C8 | H8 | 179.9° | 180.0° |
| C2 | C1 | C12 | C11 | 0.0° | 0.0° |
| C2 | C1 | C12 | H12 | 180.0° | 180.0° |
| C1 | C2 | O3 | C4 | 49.5° | 0.0° |
| C12 | C1 | C2 | C8 | 0.1° | 0.3° |
| C12 | C1 | C2 | O3 | 180.0° | 180.0° |
| C1 | C12 | C11 | C9 | 0.1° | 0.0° |
| C1 | C12 | C11 | H12 | 180.0° | 180.0° |
| C1 | C12 | C11 | H11 | 179.9° | 179.9° |
| H1 | C1 | C2 | C8 | 179.9° | 179.7° |
| H1 | C1 | C2 | O3 | 0.0° | 0.0° |
| H1 | C1 | C12 | C11 | 180.0° | 180.0° |
| H1 | C1 | C12 | H12 | 0.0° | 0.0° |
| C2 | C8 | C9 | H8 | 180.0° | 179.4° |
| C2 | C8 | C9 | C10 | 178.9° | 179.7° |
| C2 | C8 | C9 | C11 | 0.1° | 0.6° |
| C8 | C2 | O3 | C4 | 130.6° | 179.7° |
| O3 | C2 | C8 | C9 | 180.0° | 179.7° |
| O3 | C2 | C8 | H8 | 0.0° | 0.3° |
| C2 | O3 | C4 | H41 | 161.4° | 180.0° |
| C2 | O3 | C4 | H42 | 78.5° | 60.0° |
| C2 | O3 | C4 | H43 | 41.5° | 60.0° |
| C8 | C9 | C10 | C11 | 178.8° | 179.6° |
| C8 | C9 | C10 | C13 | 44.2° | 139.7° |
| C8 | C9 | C10 | C20 | 137.3° | 40.1° |
| C8 | C9 | C11 | C12 | 0.1° | 0.3° |
| C8 | C9 | C11 | H11 | 179.9° | 179.8° |
| H8 | C8 | C9 | C10 | 1.2° | 0.3° |
| H8 | C8 | C9 | C11 | 180.0° | 180.0° |
| C9 | C10 | C13 | C20 | 178.6° | 179.8° |
| C10 | C9 | C11 | C12 | 179.1° | 180.0° |
| C10 | C9 | C11 | H11 | 1.0° | 0.1° |
| C9 | C10 | C13 | C14 | 178.3° | 180.0° |
| C9 | C10 | C13 | H13 | 1.7° | 0.0° |
| C9 | C10 | C20 | C18 | 178.2° | 179.7° |
| C9 | C10 | C20 | H20 | 1.7° | 0.2° |
| C11 | C9 | C10 | C13 | 134.7° | 39.9° |
| C11 | C9 | C10 | C20 | 43.9° | 140.3° |
| C9 | C11 | C12 | H11 | 180.0° | 179.9° |
| C9 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C13 | C14 | H13 | 180.0° | 180.0° |
| C10 | C13 | C14 | C16 | 0.2° | 0.1° |
| C10 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C10 | C20 | C18 | 0.3° | 0.5° |
| C13 | C10 | C20 | H20 | 179.7° | 180.0° |
| C20 | C10 | C13 | C14 | 0.3° | 0.2° |
| C20 | C10 | C13 | H13 | 179.7° | 179.8° |
| C10 | C20 | C18 | C16 | 0.1° | 0.5° |
| C10 | C20 | C18 | H20 | 180.0° | 179.5° |
| C10 | C20 | C18 | F19 | 179.5° | 179.7° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C13 | C14 | C16 | H14 | 180.0° | 179.9° |
| C13 | C14 | C16 | N17 | 179.0° | 180.0° |
| C13 | C14 | C16 | C18 | 0.6° | 0.1° |
| H13 | C13 | C14 | C16 | 179.8° | 179.9° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | C16 | N17 | C18 | 179.6° | 180.0° |
| C14 | C16 | C18 | C20 | 0.5° | 0.2° |
| C14 | C16 | N17 | C21 | 119.0° | 24.8° |
| C14 | C16 | N17 | HN17 | 61.0° | 155.3° |
| C14 | C16 | C18 | F19 | 180.0° | 180.0° |
| H14 | C14 | C16 | N17 | 1.0° | 0.1° |
| H14 | C14 | C16 | C18 | 179.4° | 180.0° |
| N17 | C16 | C18 | C20 | 179.1° | 179.7° |
| C16 | N17 | C21 | C22 | 179.5° | 174.1° |
| C16 | N17 | C21 | HN17 | 180.0° | 179.9° |
| C16 | N17 | C21 | O23 | 0.5° | 5.9° |
| N17 | C16 | C18 | F19 | 0.4° | 0.0° |
| C16 | C18 | C20 | F19 | 179.5° | 179.7° |
| C16 | C18 | C20 | H20 | 179.9° | 180.0° |
| C18 | C16 | N17 | C21 | 60.6° | 155.2° |
| C18 | C16 | N17 | HN17 | 119.4° | 24.8° |
| H20 | C20 | C18 | F19 | 0.5° | 0.3° |
| C22 | C21 | N17 | O23 | 180.0° | 180.0° |
| C21 | C22 | C24 | C27 | 180.0° | 179.7° |
| C21 | C22 | C24 | C25 | 179.9° | 180.0° |
| C21 | C22 | C24 | H24 | 0.0° | 0.0° |
| C21 | C22 | C27 | S26 | 179.9° | 179.9° |
| C21 | C22 | C27 | C28 | 0.1° | 0.2° |
| C22 | C21 | N17 | HN17 | 0.5° | 5.9° |
| N17 | C21 | C22 | C24 | 162.0° | 5.3° |
| N17 | C21 | C22 | C27 | 18.0° | 175.0° |
| O23 | C21 | C22 | C24 | 18.1° | 174.7° |
| O23 | C21 | C22 | C27 | 162.0° | 5.0° |
| O23 | C21 | N17 | HN17 | 179.5° | 174.1° |
| C22 | C24 | C25 | H24 | 180.0° | 180.0° |
| C24 | C22 | C27 | S26 | 0.1° | 0.3° |
| C24 | C22 | C27 | C28 | 179.9° | 179.9° |
| C22 | C24 | C25 | S26 | 0.0° | 0.0° |
| C22 | C24 | C25 | H25 | 180.0° | 180.0° |
| C27 | C22 | C24 | C25 | 0.0° | 0.2° |
| C27 | C22 | C24 | H24 | 180.0° | 179.8° |
| C22 | C27 | S26 | C28 | 180.0° | 179.8° |
| C22 | C27 | S26 | C25 | 0.1° | 0.3° |
| C22 | C27 | C28 | O29 | 15.1° | 5.6° |
| C22 | C27 | C28 | O30 | 165.1° | 174.3° |
| C24 | C25 | S26 | C27 | 0.1° | 0.2° |
| C24 | C25 | S26 | H25 | 180.0° | 179.9° |
| H24 | C24 | C25 | S26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.1° |
| C27 | S26 | C25 | H25 | 180.0° | 179.9° |
| S26 | C27 | C28 | O29 | 164.9° | 174.7° |
| S26 | C27 | C28 | O30 | 14.9° | 5.4° |
| C28 | C27 | S26 | C25 | 179.9° | 180.0° |
| C27 | C28 | O29 | O30 | 179.8° | 179.9° |
| C27 | C28 | O30 | HO30 | 179.8° | 180.0° |
| O3 | C4 | H41 | H42 | 120.0° | 120.0° |
| O3 | C4 | H41 | H43 | 120.0° | 120.1° |
| O3 | C4 | H42 | H43 | 120.0° | 120.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
| O29 | C28 | O30 | HO30 | 0.0° | 0.1° |
