GFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | doub | 1.21Å | 1.22Å | |
| F3 | C19 | sing | 1.40Å | 1.31Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C18 | C17 | sing | 1.53Å | 1.61Å | |
| C19 | F2 | sing | 1.40Å | 1.35Å | |
| C19 | F1 | sing | 1.40Å | 1.31Å | |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.47Å | |
| C16 | N4 | sing | 1.35Å | 1.39Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N4 | sing | 1.47Å | 1.44Å | |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C15 | C11 | sing | 1.53Å | 1.50Å | |
| N4 | C13 | sing | 1.47Å | 1.51Å | |
| C5 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.29Å | 1.34Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.51Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.50Å | |
| C6 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | O2 | sing | 1.34Å | 1.23Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| O2 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | C17 | 118.8° | 120.0° |
| O3 | C16 | N4 | 116.7° | 120.0° |
| F3 | C19 | C18 | 112.0° | 109.5° |
| F3 | C19 | F2 | 113.8° | 109.4° |
| F3 | C19 | F1 | 107.4° | 109.5° |
| C19 | C18 | C17 | 104.9° | 109.5° |
| C18 | C19 | F2 | 113.1° | 109.4° |
| C18 | C19 | F1 | 97.0° | 109.5° |
| C19 | C18 | H18 | 110.6° | 109.5° |
| C19 | C18 | H19 | 110.6° | 109.4° |
| C18 | C17 | C16 | 103.4° | 109.5° |
| C18 | C17 | H16 | 111.0° | 109.5° |
| C18 | C17 | H17 | 111.0° | 109.4° |
| C17 | C18 | H18 | 110.6° | 109.5° |
| C17 | C18 | H19 | 110.6° | 109.5° |
| F2 | C19 | F1 | 112.1° | 109.5° |
| C3 | C4 | C5 | 120.9° | 120.6° |
| C4 | C3 | C2 | 121.1° | 120.8° |
| C3 | C4 | H1 | 119.5° | 119.7° |
| C4 | C3 | H10 | 119.5° | 119.6° |
| C4 | C5 | N1 | 125.9° | 128.7° |
| C4 | C5 | C7 | 116.3° | 118.4° |
| C5 | C4 | H1 | 119.6° | 119.7° |
| C17 | C16 | N4 | 124.4° | 120.0° |
| C16 | C17 | H16 | 111.0° | 109.5° |
| C16 | C17 | H17 | 110.9° | 109.5° |
| C16 | N4 | C14 | 115.1° | 120.7° |
| C16 | N4 | C13 | 119.8° | 120.7° |
| C15 | C14 | N4 | 112.7° | 108.8° |
| C14 | C15 | C11 | 108.3° | 109.3° |
| C15 | C14 | H2 | 108.7° | 109.5° |
| C15 | C14 | H3 | 108.7° | 109.6° |
| C14 | C15 | H14 | 109.8° | 109.5° |
| C14 | C15 | H15 | 109.8° | 109.5° |
| C14 | N4 | C13 | 124.6° | 118.7° |
| N4 | C14 | H2 | 108.7° | 109.6° |
| N4 | C14 | H3 | 108.7° | 109.7° |
| C3 | C2 | O1 | 116.3° | 120.0° |
| C3 | C2 | C8 | 121.3° | 119.9° |
| C2 | C3 | H10 | 119.4° | 119.7° |
| C1 | O1 | C2 | 123.1° | 117.0° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| O1 | C1 | H13 | 109.5° | 109.4° |
| C15 | C11 | C12 | 109.2° | 109.5° |
| C15 | C11 | C10 | 111.3° | 109.4° |
| C15 | C11 | H4 | 108.7° | 109.4° |
| C11 | C15 | H14 | 109.8° | 109.5° |
| C11 | C15 | H15 | 109.7° | 109.5° |
| N4 | C13 | C12 | 109.9° | 108.7° |
| N4 | C13 | H8 | 109.4° | 109.5° |
| N4 | C13 | H9 | 109.4° | 109.7° |
| N1 | C5 | C7 | 117.8° | 112.9° |
| C5 | N1 | C6 | 110.7° | 118.2° |
| C5 | C7 | C8 | 125.2° | 120.4° |
| C5 | C7 | S1 | 105.7° | 108.3° |
| N1 | C6 | C9 | 127.2° | 124.9° |
| N1 | C6 | S1 | 111.3° | 110.3° |
| O1 | C2 | C8 | 122.3° | 120.1° |
| C2 | C8 | C7 | 115.1° | 120.0° |
| C2 | C8 | H5 | 122.5° | 120.0° |
| C10 | N3 | C9 | 109.7° | 105.6° |
| N3 | C10 | C11 | 121.9° | 126.4° |
| N3 | C10 | O2 | 111.7° | 107.2° |
| N3 | C9 | C6 | 121.5° | 126.4° |
| N3 | C9 | N2 | 104.5° | 107.1° |
| C12 | C11 | C10 | 109.3° | 109.5° |
| C11 | C12 | C13 | 105.4° | 109.3° |
| C12 | C11 | H4 | 108.7° | 109.5° |
| C11 | C12 | H6 | 110.5° | 109.5° |
| C11 | C12 | H7 | 110.5° | 109.4° |
| C11 | C10 | O2 | 126.4° | 126.4° |
| C10 | C11 | H4 | 109.6° | 109.4° |
| C13 | C12 | H6 | 110.5° | 109.5° |
| C13 | C12 | H7 | 110.5° | 109.5° |
| C12 | C13 | H8 | 109.4° | 109.5° |
| C12 | C13 | H9 | 109.4° | 109.7° |
| C8 | C7 | S1 | 129.1° | 131.3° |
| C7 | C8 | H5 | 122.5° | 120.0° |
| C7 | S1 | C6 | 94.5° | 90.3° |
| C9 | C6 | S1 | 121.4° | 124.8° |
| C6 | C9 | N2 | 134.0° | 126.5° |
| C10 | O2 | N2 | 105.2° | 110.0° |
| C9 | N2 | O2 | 109.0° | 110.1° |
| H2 | C14 | H3 | 109.4° | 109.7° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.6° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.6° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | C17 | C18 | 11.7° | 0.1° |
| O3 | C16 | C17 | N4 | 177.1° | 179.9° |
| O3 | C16 | N4 | C14 | 0.6° | 0.1° |
| O3 | C16 | N4 | C13 | 173.6° | 180.0° |
| O3 | C16 | C17 | H16 | 107.3° | 120.0° |
| O3 | C16 | C17 | H17 | 130.8° | 120.0° |
| F3 | C19 | C18 | F2 | 130.2° | 119.9° |
| F3 | C19 | C18 | F1 | 112.1° | 120.1° |
| F3 | C19 | C18 | C17 | 159.3° | 180.0° |
| F3 | C19 | F2 | F1 | 122.2° | 120.1° |
| F3 | C19 | C18 | H18 | 81.4° | 59.9° |
| F3 | C19 | C18 | H19 | 40.1° | 60.0° |
| C19 | C18 | C17 | H18 | 119.3° | 120.1° |
| C19 | C18 | C17 | H19 | 119.3° | 119.9° |
| C18 | C19 | F2 | F1 | 108.5° | 120.0° |
| C19 | C18 | C17 | C16 | 171.4° | 180.0° |
| C19 | C18 | C17 | H16 | 52.4° | 59.9° |
| C19 | C18 | C17 | H17 | 69.6° | 60.0° |
| C19 | C18 | H18 | H19 | 122.1° | 119.9° |
| C17 | C18 | C19 | F2 | 70.5° | 60.1° |
| C17 | C18 | C19 | F1 | 47.3° | 59.9° |
| C18 | C17 | C16 | H16 | 119.0° | 120.0° |
| C18 | C17 | C16 | H17 | 119.0° | 119.9° |
| C18 | C17 | C16 | N4 | 171.2° | 180.0° |
| C18 | C17 | H16 | H17 | 122.8° | 119.9° |
| C17 | C18 | H18 | H19 | 122.1° | 120.0° |
| F2 | C19 | C18 | H18 | 48.8° | 60.0° |
| F2 | C19 | C18 | H19 | 170.3° | 180.0° |
| F1 | C19 | C18 | H18 | 166.6° | 180.0° |
| F1 | C19 | C18 | H19 | 72.0° | 60.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 179.0° | 180.0° |
| C3 | C4 | C5 | C7 | 2.5° | 0.0° |
| C4 | C3 | C2 | O1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C8 | 1.2° | 0.2° |
| C5 | C4 | C3 | C2 | 2.4° | 0.1° |
| C4 | C5 | N1 | C7 | 178.5° | 179.9° |
| C4 | C5 | N1 | C6 | 179.1° | 180.0° |
| C4 | C5 | C7 | C8 | 1.6° | 0.0° |
| C4 | C5 | C7 | S1 | 179.3° | 180.0° |
| C5 | C4 | C3 | H10 | 177.6° | 180.0° |
| C17 | C16 | N4 | C14 | 176.5° | 180.0° |
| C17 | C16 | N4 | C13 | 3.5° | 0.1° |
| C16 | C17 | H16 | H17 | 122.8° | 120.0° |
| C16 | C17 | C18 | H18 | 69.3° | 59.9° |
| C16 | C17 | C18 | H19 | 52.1° | 60.0° |
| C16 | N4 | C14 | C15 | 160.5° | 126.4° |
| C16 | N4 | C14 | C13 | 172.6° | 179.9° |
| C16 | N4 | C13 | C12 | 156.0° | 126.4° |
| C16 | N4 | C14 | H2 | 79.0° | 6.7° |
| C16 | N4 | C14 | H3 | 40.0° | 113.7° |
| C16 | N4 | C13 | H8 | 83.9° | 6.8° |
| C16 | N4 | C13 | H9 | 36.0° | 113.6° |
| N4 | C16 | C17 | H16 | 69.8° | 60.0° |
| N4 | C16 | C17 | H17 | 52.2° | 60.1° |
| C15 | C14 | N4 | H2 | 120.5° | 119.7° |
| C15 | C14 | N4 | H3 | 120.5° | 119.8° |
| C14 | C15 | C11 | H14 | 119.8° | 119.9° |
| C14 | C15 | C11 | H15 | 119.8° | 119.9° |
| C15 | C14 | N4 | C13 | 26.8° | 53.7° |
| C14 | C15 | C11 | C12 | 68.4° | 61.4° |
| C14 | C15 | C11 | C10 | 170.8° | 178.6° |
| C15 | C14 | H2 | H3 | 118.6° | 120.3° |
| C14 | C15 | C11 | H4 | 50.0° | 58.7° |
| C14 | C15 | H14 | H15 | 120.6° | 120.1° |
| N4 | C14 | C15 | C11 | 41.9° | 54.7° |
| C14 | N4 | C13 | C12 | 31.6° | 53.7° |
| N4 | C14 | H2 | H3 | 118.5° | 120.4° |
| C14 | N4 | C13 | H8 | 88.4° | 173.4° |
| C14 | N4 | C13 | H9 | 151.7° | 66.2° |
| N4 | C14 | C15 | H14 | 77.9° | 65.3° |
| N4 | C14 | C15 | H15 | 161.7° | 174.6° |
| C3 | C2 | O1 | C1 | 53.0° | 0.0° |
| C3 | C2 | O1 | C8 | 178.9° | 179.8° |
| C3 | C2 | C8 | C7 | 0.2° | 0.1° |
| C2 | C3 | C4 | H1 | 177.6° | 179.6° |
| C3 | C2 | C8 | H5 | 179.8° | 179.9° |
| C1 | O1 | C2 | C8 | 128.1° | 179.8° |
| O1 | C1 | H11 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H13 | 120.0° | 119.9° |
| O1 | C1 | H12 | H13 | 120.0° | 119.9° |
| C15 | C11 | C10 | N3 | 18.6° | 120.0° |
| C15 | C11 | C12 | C10 | 122.0° | 120.0° |
| C15 | C11 | C12 | H4 | 118.4° | 120.0° |
| C15 | C11 | C10 | H4 | 120.2° | 119.9° |
| C15 | C11 | C12 | C13 | 73.1° | 61.4° |
| C15 | C11 | C10 | O2 | 161.0° | 60.2° |
| C11 | C15 | C14 | H2 | 78.5° | 174.4° |
| C11 | C15 | C14 | H3 | 162.4° | 65.2° |
| C15 | C11 | C12 | H6 | 46.3° | 58.6° |
| C15 | C11 | C12 | H7 | 167.5° | 178.6° |
| C11 | C15 | H14 | H15 | 120.5° | 120.1° |
| N4 | C13 | C12 | C11 | 50.6° | 54.7° |
| N4 | C13 | C12 | H8 | 120.0° | 119.7° |
| N4 | C13 | C12 | H9 | 120.0° | 120.0° |
| C13 | N4 | C14 | H2 | 93.6° | 173.4° |
| C13 | N4 | C14 | H3 | 147.4° | 66.1° |
| N4 | C13 | C12 | H6 | 68.8° | 65.3° |
| N4 | C13 | C12 | H7 | 170.0° | 174.6° |
| N4 | C13 | H8 | H9 | 119.8° | 120.5° |
| N1 | C5 | C7 | C8 | 179.8° | 180.0° |
| N1 | C5 | C7 | S1 | 0.7° | 0.1° |
| C5 | N1 | C6 | C9 | 176.8° | 180.0° |
| C5 | N1 | C6 | S1 | 0.2° | 0.1° |
| N1 | C5 | C4 | H1 | 1.0° | 0.3° |
| C7 | C5 | N1 | C6 | 0.6° | 0.1° |
| C5 | C7 | C8 | C2 | 0.4° | 0.1° |
| C5 | C7 | C8 | S1 | 178.9° | 180.0° |
| C5 | C7 | S1 | C6 | 0.4° | 0.0° |
| C7 | C5 | C4 | H1 | 177.5° | 179.7° |
| C5 | C7 | C8 | H5 | 179.6° | 179.9° |
| N1 | C6 | C9 | N3 | 8.4° | 0.3° |
| N1 | C6 | S1 | C7 | 0.1° | 0.0° |
| N1 | C6 | C9 | S1 | 176.3° | 179.9° |
| N1 | C6 | C9 | N2 | 172.6° | 180.0° |
| O1 | C2 | C8 | C7 | 179.0° | 180.0° |
| O1 | C2 | C8 | H5 | 1.0° | 0.0° |
| O1 | C2 | C3 | H10 | 0.1° | 0.1° |
| C2 | O1 | C1 | H11 | 180.0° | 60.0° |
| C2 | O1 | C1 | H12 | 60.0° | 60.0° |
| C2 | O1 | C1 | H13 | 60.0° | 180.0° |
| C2 | C8 | C7 | H5 | 180.0° | 180.0° |
| C2 | C8 | C7 | S1 | 179.3° | 180.0° |
| C8 | C2 | C3 | H10 | 178.8° | 180.0° |
| N3 | C10 | C11 | C12 | 102.1° | 120.0° |
| N3 | C10 | C11 | O2 | 179.6° | 179.9° |
| C10 | N3 | C9 | C6 | 179.1° | 180.0° |
| C10 | N3 | C9 | N2 | 0.2° | 0.2° |
| N3 | C10 | O2 | N2 | 0.8° | 0.1° |
| N3 | C10 | C11 | H4 | 138.8° | 0.1° |
| C9 | N3 | C10 | C11 | 179.7° | 179.9° |
| N3 | C9 | C6 | N2 | 179.1° | 179.7° |
| N3 | C9 | C6 | S1 | 167.9° | 179.7° |
| C9 | N3 | C10 | O2 | 0.7° | 0.2° |
| N3 | C9 | N2 | O2 | 0.3° | 0.2° |
| C12 | C11 | C10 | H4 | 119.1° | 120.0° |
| C11 | C12 | C13 | H6 | 119.4° | 120.0° |
| C11 | C12 | C13 | H7 | 119.3° | 119.9° |
| C12 | C11 | C10 | O2 | 78.3° | 59.9° |
| C11 | C12 | H6 | H7 | 121.8° | 120.0° |
| C11 | C12 | C13 | H8 | 69.4° | 174.4° |
| C11 | C12 | C13 | H9 | 170.6° | 65.2° |
| C12 | C11 | C15 | H14 | 51.4° | 58.5° |
| C12 | C11 | C15 | H15 | 171.7° | 178.7° |
| C10 | C11 | C12 | C13 | 164.9° | 178.6° |
| C11 | C10 | O2 | N2 | 179.6° | 179.9° |
| C10 | C11 | C12 | H6 | 75.7° | 61.4° |
| C10 | C11 | C12 | H7 | 45.6° | 58.7° |
| C10 | C11 | C15 | H14 | 69.4° | 61.5° |
| C10 | C11 | C15 | H15 | 51.0° | 58.7° |
| C13 | C12 | C11 | H4 | 45.3° | 58.6° |
| C13 | C12 | H6 | H7 | 121.9° | 120.1° |
| C12 | C13 | H8 | H9 | 119.9° | 120.4° |
| C8 | C7 | S1 | C6 | 179.5° | 180.0° |
| C7 | S1 | C6 | C9 | 176.7° | 180.0° |
| S1 | C7 | C8 | H5 | 0.7° | 0.0° |
| C6 | C9 | N2 | O2 | 179.5° | 179.9° |
| S1 | C6 | C9 | N2 | 11.1° | 0.1° |
| C10 | O2 | N2 | C9 | 0.7° | 0.1° |
| O2 | C10 | C11 | H4 | 40.8° | 179.9° |
| H1 | C4 | C3 | H10 | 2.4° | 0.2° |
| H2 | C14 | C15 | H14 | 161.6° | 54.5° |
| H2 | C14 | C15 | H15 | 41.2° | 65.7° |
| H3 | C14 | C15 | H14 | 42.6° | 174.9° |
| H3 | C14 | C15 | H15 | 77.8° | 54.7° |
| H4 | C11 | C12 | H6 | 164.7° | 178.6° |
| H4 | C11 | C12 | H7 | 74.0° | 61.3° |
| H4 | C11 | C15 | H14 | 169.9° | 178.6° |
| H4 | C11 | C15 | H15 | 69.8° | 61.2° |
| H6 | C12 | C13 | H8 | 171.2° | 54.4° |
| H6 | C12 | C13 | H9 | 51.3° | 174.8° |
| H7 | C12 | C13 | H8 | 49.9° | 65.7° |
| H7 | C12 | C13 | H9 | 70.0° | 54.6° |
| H11 | C1 | H12 | H13 | 120.0° | 120.1° |
| H16 | C17 | C18 | H18 | 171.7° | 180.0° |
| H16 | C17 | C18 | H19 | 66.9° | 60.0° |
| H17 | C17 | C18 | H18 | 49.7° | 60.0° |
| H17 | C17 | C18 | H19 | 171.1° | 180.0° |
