3KG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C22 | sing | 1.40Å | 1.36Å | |
| F23 | C22 | sing | 1.40Å | 1.37Å | |
| C22 | F24 | sing | 1.40Å | 1.37Å | |
| C22 | C21 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.41Å | |
| C27 | N16 | sing | 1.35Å | 1.37Å | |
| C27 | C28 | doub | 1.36Å | 1.33Å | |
| N16 | N15 | sing | 1.28Å | 1.36Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C2 | sing | 1.42Å | 1.47Å | |
| N15 | C3 | doub | 1.32Å | 1.29Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.48Å | 1.43Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N8 | sing | 1.40Å | 1.40Å | |
| C4 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| N7 | C6 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C22 | F23 | 107.8° | 109.5° |
| F25 | C22 | F24 | 104.9° | 109.5° |
| F25 | C22 | C21 | 111.3° | 109.5° |
| F23 | C22 | F24 | 105.8° | 109.5° |
| F23 | C22 | C21 | 112.8° | 109.5° |
| F24 | C22 | C21 | 113.7° | 109.5° |
| C22 | C21 | C20 | 120.2° | 119.9° |
| C22 | C21 | C26 | 120.0° | 120.0° |
| C21 | C20 | C19 | 119.6° | 120.1° |
| C20 | C21 | C26 | 119.8° | 120.1° |
| C21 | C20 | H5 | 120.2° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C20 | C19 | H4 | 120.0° | 120.0° |
| C19 | C20 | H5 | 120.2° | 119.9° |
| C21 | C26 | C17 | 121.2° | 119.9° |
| C21 | C26 | H10 | 119.4° | 120.0° |
| C19 | C18 | C17 | 121.1° | 119.9° |
| C18 | C19 | H4 | 120.1° | 120.0° |
| C19 | C18 | H8 | 119.4° | 120.0° |
| C26 | C17 | C18 | 118.4° | 119.9° |
| C26 | C17 | N16 | 120.1° | 120.0° |
| C17 | C26 | H10 | 119.4° | 120.1° |
| C18 | C17 | N16 | 121.5° | 120.1° |
| C17 | C18 | H8 | 119.5° | 120.1° |
| C17 | N16 | C27 | 122.3° | 118.4° |
| C17 | N16 | N15 | 114.5° | 118.3° |
| N16 | C27 | C28 | 125.9° | 120.8° |
| C27 | N16 | N15 | 123.2° | 123.3° |
| N16 | C27 | H13 | 117.1° | 119.5° |
| C27 | C28 | C2 | 113.2° | 117.9° |
| C27 | C28 | H12 | 123.4° | 121.1° |
| C28 | C27 | H13 | 117.1° | 119.6° |
| N16 | N15 | C3 | 117.4° | 122.1° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C13 | C12 | H1 | 119.8° | 119.9° |
| C12 | C13 | H3 | 119.7° | 119.9° |
| C12 | C11 | C10 | 119.4° | 120.0° |
| C11 | C12 | H1 | 119.8° | 119.9° |
| C12 | C11 | H2 | 120.3° | 119.9° |
| C13 | C14 | C9 | 118.5° | 119.9° |
| C14 | C13 | H3 | 119.7° | 120.0° |
| C13 | C14 | H7 | 120.8° | 120.0° |
| C28 | C2 | C3 | 117.7° | 117.2° |
| C28 | C2 | O1 | 122.3° | 121.4° |
| C2 | C28 | H12 | 123.4° | 121.0° |
| N15 | C3 | C2 | 122.6° | 118.7° |
| N15 | C3 | C4 | 118.2° | 120.6° |
| C11 | C10 | C9 | 119.6° | 119.9° |
| C10 | C11 | H2 | 120.3° | 120.0° |
| C11 | C10 | H6 | 120.2° | 120.0° |
| C14 | C9 | C10 | 121.4° | 119.9° |
| C14 | C9 | N8 | 119.3° | 120.1° |
| C9 | C14 | H7 | 120.8° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.6° |
| C3 | C2 | O1 | 120.0° | 121.4° |
| C3 | C4 | N8 | 125.3° | 126.4° |
| C3 | C4 | C5 | 129.2° | 126.4° |
| C10 | C9 | N8 | 119.3° | 120.0° |
| C9 | C10 | H6 | 120.2° | 120.1° |
| C9 | N8 | C4 | 126.9° | 126.1° |
| C9 | N8 | N7 | 119.8° | 126.1° |
| N8 | C4 | C5 | 105.5° | 107.1° |
| C4 | N8 | N7 | 113.3° | 107.7° |
| C4 | C5 | C6 | 105.3° | 107.7° |
| C4 | C5 | H9 | 127.3° | 126.2° |
| N8 | N7 | C6 | 104.4° | 108.7° |
| C5 | C6 | N7 | 111.5° | 108.7° |
| C6 | C5 | H9 | 127.4° | 126.2° |
| C5 | C6 | H11 | 124.2° | 125.7° |
| N7 | C6 | H11 | 124.3° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C22 | F23 | F24 | 111.8° | 120.0° |
| F25 | C22 | F23 | C21 | 123.3° | 120.0° |
| F25 | C22 | F24 | C21 | 121.8° | 120.0° |
| F25 | C22 | C21 | C20 | 60.5° | 120.0° |
| F25 | C22 | C21 | C26 | 119.3° | 60.0° |
| F23 | C22 | F24 | C21 | 124.4° | 120.0° |
| F23 | C22 | C21 | C20 | 60.8° | 120.0° |
| F23 | C22 | C21 | C26 | 119.4° | 60.0° |
| F24 | C22 | C21 | C20 | 178.7° | 0.0° |
| F24 | C22 | C21 | C26 | 1.1° | 180.0° |
| C22 | C21 | C20 | C26 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 179.7° | 180.0° |
| C22 | C21 | C26 | C17 | 179.9° | 179.7° |
| C22 | C21 | C20 | H5 | 0.3° | 0.0° |
| C22 | C21 | C26 | H10 | 0.2° | 0.3° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.1° |
| C20 | C21 | C26 | C17 | 0.0° | 0.3° |
| C21 | C20 | C19 | H4 | 179.6° | 179.7° |
| C20 | C21 | C26 | H10 | 180.0° | 179.7° |
| C19 | C20 | C21 | C26 | 0.1° | 0.1° |
| C20 | C19 | C18 | H4 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.5° | 0.3° |
| C20 | C19 | C18 | H8 | 179.5° | 179.7° |
| C21 | C26 | C17 | H10 | 180.0° | 179.4° |
| C21 | C26 | C17 | C18 | 0.1° | 0.6° |
| C21 | C26 | C17 | N16 | 178.7° | 180.0° |
| C26 | C21 | C20 | H5 | 179.9° | 180.0° |
| C19 | C18 | C17 | C26 | 0.3° | 0.6° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | N16 | 179.0° | 180.0° |
| C18 | C19 | C20 | H5 | 179.6° | 180.0° |
| C26 | C17 | C18 | N16 | 178.6° | 179.4° |
| C26 | C17 | N16 | C27 | 36.9° | 6.5° |
| C26 | C17 | N16 | N15 | 140.5° | 173.5° |
| C26 | C17 | C18 | H8 | 179.6° | 179.4° |
| C18 | C17 | N16 | C27 | 144.5° | 172.9° |
| C18 | C17 | N16 | N15 | 38.1° | 7.1° |
| C17 | C18 | C19 | H4 | 179.5° | 180.0° |
| C18 | C17 | C26 | H10 | 179.9° | 180.0° |
| C17 | N16 | C27 | N15 | 177.2° | 180.0° |
| C17 | N16 | C27 | C28 | 177.0° | 180.0° |
| C17 | N16 | N15 | C3 | 178.0° | 179.7° |
| N16 | C17 | C18 | H8 | 1.0° | 0.0° |
| N16 | C17 | C26 | H10 | 1.2° | 0.6° |
| C17 | N16 | C27 | H13 | 3.0° | 0.0° |
| N16 | C27 | C28 | H13 | 180.0° | 180.0° |
| N16 | C27 | C28 | C2 | 0.5° | 0.0° |
| C27 | N16 | N15 | C3 | 0.7° | 0.4° |
| N16 | C27 | C28 | H12 | 179.5° | 179.7° |
| C28 | C27 | N16 | N15 | 0.2° | 0.0° |
| C27 | C28 | C2 | H12 | 180.0° | 179.7° |
| C27 | C28 | C2 | C3 | 0.0° | 0.3° |
| C27 | C28 | C2 | O1 | 180.0° | 179.8° |
| N16 | N15 | C3 | C2 | 1.2° | 0.7° |
| N16 | N15 | C3 | C4 | 178.3° | 179.9° |
| N15 | N16 | C27 | H13 | 179.8° | 180.0° |
| C13 | C12 | C11 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C9 | 0.0° | 0.1° |
| C13 | C12 | C11 | H2 | 179.8° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H3 | 179.8° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| C13 | C14 | C9 | H7 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.1° | 0.1° |
| C13 | C14 | C9 | N8 | 179.6° | 179.9° |
| C14 | C13 | C12 | H1 | 179.8° | 179.7° |
| C28 | C2 | C3 | N15 | 0.9° | 0.6° |
| C28 | C2 | C3 | O1 | 179.9° | 180.0° |
| C28 | C2 | C3 | C4 | 178.0° | 180.0° |
| C2 | C28 | C27 | H13 | 179.5° | 180.0° |
| N15 | C3 | C2 | C4 | 177.2° | 179.4° |
| N15 | C3 | C2 | O1 | 179.2° | 179.4° |
| N15 | C3 | C4 | N8 | 32.7° | 40.5° |
| N15 | C3 | C4 | C5 | 143.8° | 139.7° |
| C11 | C10 | C9 | C14 | 0.1° | 0.1° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | N8 | 179.6° | 180.0° |
| C10 | C11 | C12 | H1 | 179.8° | 179.8° |
| C14 | C9 | C10 | N8 | 179.7° | 180.0° |
| C14 | C9 | N8 | C4 | 98.0° | 42.0° |
| C14 | C9 | N8 | N7 | 82.8° | 138.3° |
| C9 | C14 | C13 | H3 | 179.9° | 180.0° |
| C14 | C9 | C10 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | N8 | 150.0° | 140.1° |
| C2 | C3 | C4 | C5 | 33.5° | 39.7° |
| C3 | C2 | C28 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 2.0° | 0.0° |
| C3 | C4 | N8 | C9 | 3.3° | 0.2° |
| C3 | C4 | N8 | C5 | 177.2° | 179.8° |
| C3 | C4 | N8 | N7 | 177.5° | 180.0° |
| C3 | C4 | C5 | C6 | 177.6° | 179.8° |
| C3 | C4 | C5 | H9 | 2.4° | 0.0° |
| O1 | C2 | C28 | H12 | 0.1° | 0.1° |
| C10 | C9 | N8 | C4 | 82.3° | 137.9° |
| C10 | C9 | N8 | N7 | 96.9° | 41.8° |
| C9 | C10 | C11 | H2 | 179.9° | 180.0° |
| C10 | C9 | C14 | H7 | 179.9° | 179.9° |
| C9 | N8 | C4 | N7 | 179.2° | 179.7° |
| C9 | N8 | C4 | C5 | 179.5° | 180.0° |
| C9 | N8 | N7 | C6 | 179.1° | 179.9° |
| N8 | C9 | C10 | H6 | 0.4° | 0.0° |
| N8 | C9 | C14 | H7 | 0.4° | 0.0° |
| N8 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | N8 | N7 | C6 | 0.2° | 0.4° |
| N8 | C4 | C5 | H9 | 179.5° | 179.7° |
| C5 | C4 | N8 | N7 | 0.3° | 0.3° |
| C4 | C5 | C6 | H9 | 180.0° | 179.8° |
| C4 | C5 | C6 | N7 | 0.7° | 0.2° |
| C4 | C5 | C6 | H11 | 179.3° | 179.8° |
| N8 | N7 | C6 | C5 | 0.5° | 0.4° |
| N8 | N7 | C6 | H11 | 179.5° | 179.6° |
| C5 | C6 | N7 | H11 | 180.0° | 180.0° |
| N7 | C6 | C5 | H9 | 179.3° | 180.0° |
| H1 | C12 | C11 | H2 | 0.2° | 0.2° |
| H1 | C12 | C13 | H3 | 0.2° | 0.2° |
| H2 | C11 | C10 | H6 | 0.1° | 0.1° |
| H3 | C13 | C14 | H7 | 0.0° | 0.0° |
| H4 | C19 | C20 | H5 | 0.4° | 0.3° |
| H4 | C19 | C18 | H8 | 0.5° | 0.0° |
| H9 | C5 | C6 | H11 | 0.7° | 0.0° |
| H12 | C28 | C27 | H13 | 0.5° | 0.3° |
