GJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C17 | sing | 1.40Å | 1.31Å | |
| O1 | C14 | doub | 1.22Å | 1.28Å | |
| F2 | C17 | sing | 1.40Å | 1.32Å | |
| C17 | F3 | sing | 1.40Å | 1.32Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C11 | sing | 1.48Å | 1.48Å | |
| C14 | N2 | sing | 1.35Å | 1.35Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| N1 | C5 | doub | 1.29Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C8 | C6 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C17 | F2 | 111.1° | 109.5° |
| F1 | C17 | F3 | 106.4° | 109.5° |
| F1 | C17 | C16 | 108.4° | 109.5° |
| O1 | C14 | C11 | 120.8° | 120.0° |
| O1 | C14 | N2 | 122.1° | 120.0° |
| F2 | C17 | F3 | 108.5° | 109.5° |
| F2 | C17 | C16 | 111.4° | 109.5° |
| F3 | C17 | C16 | 110.8° | 109.5° |
| C17 | C16 | C15 | 113.7° | 109.5° |
| C17 | C16 | H18 | 108.4° | 109.5° |
| C17 | C16 | H19 | 108.4° | 109.5° |
| C13 | C12 | C11 | 119.4° | 120.0° |
| C12 | C13 | C8 | 121.3° | 120.0° |
| C13 | C12 | H6 | 120.3° | 120.0° |
| C12 | C13 | H7 | 119.3° | 120.0° |
| C12 | C11 | C14 | 117.3° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C11 | C12 | H6 | 120.3° | 120.0° |
| C16 | C15 | N2 | 110.9° | 109.5° |
| C16 | C15 | H16 | 109.1° | 109.5° |
| C16 | C15 | H17 | 109.1° | 109.5° |
| C15 | C16 | H18 | 108.4° | 109.4° |
| C15 | C16 | H19 | 108.4° | 109.5° |
| C11 | C14 | N2 | 117.0° | 120.0° |
| C14 | C11 | C10 | 122.0° | 120.0° |
| C14 | N2 | C15 | 119.6° | 120.0° |
| C14 | N2 | H8 | 120.2° | 120.0° |
| C15 | N2 | H8 | 120.2° | 120.0° |
| N2 | C15 | H16 | 109.1° | 109.4° |
| N2 | C15 | H17 | 109.1° | 109.4° |
| C13 | C8 | C6 | 118.6° | 120.0° |
| C13 | C8 | C9 | 119.3° | 120.0° |
| C8 | C13 | H7 | 119.3° | 120.0° |
| C11 | C10 | C9 | 117.7° | 120.0° |
| C11 | C10 | H5 | 121.1° | 120.0° |
| C1 | C2 | C4 | 114.6° | 109.5° |
| C1 | C2 | C3 | 106.8° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.4° |
| C1 | C2 | H15 | 107.6° | 109.5° |
| C2 | C4 | C5 | 107.5° | 109.5° |
| C4 | C2 | C3 | 112.1° | 109.5° |
| C2 | C4 | H1 | 110.0° | 109.4° |
| C2 | C4 | H2 | 109.9° | 109.5° |
| C4 | C2 | H15 | 107.6° | 109.4° |
| C4 | C5 | N1 | 121.8° | 124.7° |
| C4 | C5 | S1 | 127.5° | 124.7° |
| C5 | C4 | H1 | 109.9° | 109.5° |
| C5 | C4 | H2 | 110.0° | 109.5° |
| C5 | N1 | C6 | 114.8° | 117.1° |
| N1 | C5 | S1 | 110.7° | 110.6° |
| N1 | C6 | C8 | 123.8° | 123.0° |
| N1 | C6 | C7 | 113.4° | 114.0° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.4° |
| C3 | C2 | H15 | 107.9° | 109.5° |
| C6 | C8 | C9 | 122.0° | 120.0° |
| C8 | C6 | C7 | 122.8° | 123.0° |
| C8 | C9 | C10 | 121.5° | 120.0° |
| C8 | C9 | H4 | 119.2° | 120.0° |
| C10 | C9 | H4 | 119.2° | 120.0° |
| C9 | C10 | H5 | 121.1° | 120.0° |
| C5 | S1 | C7 | 90.8° | 90.5° |
| C6 | C7 | S1 | 110.2° | 107.9° |
| C6 | C7 | H3 | 124.9° | 126.1° |
| S1 | C7 | H3 | 124.9° | 126.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H11 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C17 | F2 | F3 | 116.7° | 120.0° |
| F1 | C17 | F2 | C16 | 121.0° | 120.0° |
| F1 | C17 | F3 | C16 | 117.7° | 120.0° |
| F1 | C17 | C16 | C15 | 58.9° | 180.0° |
| F1 | C17 | C16 | H18 | 179.5° | 60.0° |
| F1 | C17 | C16 | H19 | 61.7° | 60.0° |
| O1 | C14 | C11 | C12 | 16.3° | 179.7° |
| O1 | C14 | C11 | N2 | 176.9° | 180.0° |
| O1 | C14 | N2 | C15 | 4.5° | 0.0° |
| O1 | C14 | C11 | C10 | 165.0° | 0.0° |
| O1 | C14 | N2 | H8 | 175.5° | 180.0° |
| F2 | C17 | F3 | C16 | 122.7° | 120.0° |
| F2 | C17 | C16 | C15 | 178.5° | 60.0° |
| F2 | C17 | C16 | H18 | 57.9° | 180.0° |
| F2 | C17 | C16 | H19 | 60.9° | 60.0° |
| F3 | C17 | C16 | C15 | 57.5° | 60.0° |
| F3 | C17 | C16 | H18 | 63.1° | 60.0° |
| F3 | C17 | C16 | H19 | 178.1° | 180.0° |
| C17 | C16 | C15 | H18 | 120.6° | 120.0° |
| C17 | C16 | C15 | H19 | 120.6° | 120.0° |
| C17 | C16 | C15 | N2 | 166.1° | 180.0° |
| C17 | C16 | C15 | H16 | 45.8° | 60.0° |
| C17 | C16 | C15 | H17 | 73.8° | 60.0° |
| C17 | C16 | H18 | H19 | 118.1° | 120.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 179.9° | 180.0° |
| C12 | C13 | C8 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.3° | 0.3° |
| C12 | C13 | C8 | C6 | 178.2° | 180.0° |
| C12 | C13 | C8 | C9 | 2.1° | 0.3° |
| C12 | C11 | C14 | C10 | 178.7° | 179.7° |
| C12 | C11 | C14 | N2 | 166.8° | 0.3° |
| C11 | C12 | C13 | C8 | 1.3° | 0.0° |
| C12 | C11 | C10 | C9 | 3.0° | 0.3° |
| C12 | C11 | C10 | H5 | 177.0° | 179.8° |
| C11 | C12 | C13 | H7 | 178.7° | 180.0° |
| C16 | C15 | N2 | C14 | 82.7° | 180.0° |
| C16 | C15 | N2 | H16 | 120.2° | 120.0° |
| C16 | C15 | N2 | H17 | 120.2° | 120.0° |
| C16 | C15 | N2 | H8 | 97.3° | 0.0° |
| C16 | C15 | H16 | H17 | 119.3° | 120.1° |
| C15 | C16 | H18 | H19 | 118.1° | 120.0° |
| C11 | C14 | N2 | C15 | 172.4° | 180.0° |
| C14 | C11 | C10 | C9 | 178.3° | 180.0° |
| C14 | C11 | C10 | H5 | 1.7° | 0.0° |
| C14 | C11 | C12 | H6 | 0.1° | 0.0° |
| C11 | C14 | N2 | H8 | 7.6° | 0.0° |
| C14 | N2 | C15 | H8 | 180.0° | 180.0° |
| N2 | C14 | C11 | C10 | 11.9° | 180.0° |
| C14 | N2 | C15 | H16 | 37.5° | 60.0° |
| C14 | N2 | C15 | H17 | 157.1° | 60.0° |
| N2 | C15 | H16 | H17 | 119.3° | 119.9° |
| N2 | C15 | C16 | H18 | 73.4° | 60.0° |
| N2 | C15 | C16 | H19 | 45.4° | 60.0° |
| C13 | C8 | C6 | N1 | 24.0° | 5.4° |
| C13 | C8 | C6 | C9 | 176.0° | 179.7° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C13 | C8 | C6 | C7 | 156.4° | 174.7° |
| C13 | C8 | C9 | H4 | 179.7° | 179.7° |
| C8 | C13 | C12 | H6 | 178.7° | 180.0° |
| C11 | C10 | C9 | C8 | 2.1° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | H4 | 177.8° | 180.0° |
| C10 | C11 | C12 | H6 | 178.7° | 179.7° |
| C1 | C2 | C4 | C3 | 121.9° | 120.0° |
| C1 | C2 | C4 | H15 | 119.6° | 119.9° |
| C1 | C2 | C4 | C5 | 177.3° | 65.0° |
| C1 | C2 | C3 | H15 | 115.4° | 120.0° |
| C1 | C2 | C4 | H1 | 57.6° | 175.0° |
| C1 | C2 | C4 | H2 | 63.1° | 55.0° |
| C1 | C2 | C3 | H9 | 180.0° | 60.1° |
| C1 | C2 | C3 | H10 | 60.0° | 60.0° |
| C1 | C2 | C3 | H11 | 60.0° | 180.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C4 | C5 | H1 | 119.7° | 120.0° |
| C2 | C4 | C5 | H2 | 119.7° | 120.0° |
| C2 | C4 | C5 | N1 | 116.2° | 90.2° |
| C4 | C2 | C3 | H15 | 118.3° | 120.0° |
| C2 | C4 | C5 | S1 | 61.6° | 90.0° |
| C2 | C4 | H1 | H2 | 120.9° | 120.0° |
| C4 | C2 | C3 | H9 | 53.7° | 59.9° |
| C4 | C2 | C3 | H10 | 66.3° | 180.0° |
| C4 | C2 | C3 | H11 | 173.7° | 60.0° |
| C4 | C2 | C1 | H12 | 180.0° | 60.0° |
| C4 | C2 | C1 | H13 | 60.0° | 60.0° |
| C4 | C2 | C1 | H14 | 60.0° | 180.0° |
| C4 | C5 | N1 | S1 | 178.2° | 179.8° |
| C4 | C5 | N1 | C6 | 177.3° | 180.0° |
| C5 | C4 | C2 | C3 | 60.8° | 175.0° |
| C4 | C5 | S1 | C7 | 179.2° | 180.0° |
| C5 | C4 | H1 | H2 | 120.9° | 120.0° |
| C5 | C4 | C2 | H15 | 57.6° | 55.0° |
| C5 | N1 | C6 | C8 | 176.2° | 179.8° |
| C5 | N1 | C6 | C7 | 4.2° | 0.1° |
| N1 | C5 | S1 | C7 | 2.8° | 0.2° |
| N1 | C5 | C4 | H1 | 124.1° | 149.8° |
| N1 | C5 | C4 | H2 | 3.4° | 29.8° |
| N1 | C6 | C8 | C7 | 179.6° | 179.9° |
| N1 | C6 | C8 | C9 | 160.0° | 174.9° |
| C6 | N1 | C5 | S1 | 4.5° | 0.2° |
| N1 | C6 | C7 | S1 | 1.9° | 0.1° |
| N1 | C6 | C7 | H3 | 178.1° | 179.9° |
| C3 | C2 | C4 | H1 | 179.5° | 55.0° |
| C3 | C2 | C4 | H2 | 58.9° | 65.0° |
| C2 | C3 | H9 | H10 | 120.0° | 120.1° |
| C2 | C3 | H9 | H11 | 120.0° | 119.9° |
| C2 | C3 | H10 | H11 | 120.0° | 119.9° |
| C3 | C2 | C1 | H12 | 55.2° | 60.0° |
| C3 | C2 | C1 | H13 | 64.8° | 180.0° |
| C3 | C2 | C1 | H14 | 175.2° | 60.0° |
| C6 | C8 | C9 | C10 | 176.3° | 180.0° |
| C8 | C6 | C7 | S1 | 178.5° | 180.0° |
| C8 | C6 | C7 | H3 | 1.5° | 0.0° |
| C6 | C8 | C9 | H4 | 3.7° | 0.0° |
| C6 | C8 | C13 | H7 | 1.8° | 0.1° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C9 | C8 | C6 | C7 | 19.6° | 5.0° |
| C8 | C9 | C10 | H5 | 177.8° | 179.9° |
| C9 | C8 | C13 | H7 | 177.9° | 179.8° |
| C5 | S1 | C7 | C6 | 0.6° | 0.2° |
| S1 | C5 | C4 | H1 | 58.1° | 30.0° |
| S1 | C5 | C4 | H2 | 178.8° | 150.0° |
| C5 | S1 | C7 | H3 | 179.4° | 179.8° |
| C6 | C7 | S1 | H3 | 180.0° | 179.9° |
| H1 | C4 | C2 | H15 | 62.0° | 65.1° |
| H2 | C4 | C2 | H15 | 177.3° | 175.0° |
| H4 | C9 | C10 | H5 | 2.2° | 0.1° |
| H6 | C12 | C13 | H7 | 1.3° | 0.0° |
| H8 | N2 | C15 | H16 | 142.5° | 120.0° |
| H8 | N2 | C15 | H17 | 22.9° | 120.0° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
| H9 | C3 | C2 | H15 | 64.6° | 179.9° |
| H10 | C3 | C2 | H15 | 175.4° | 60.0° |
| H11 | C3 | C2 | H15 | 55.4° | 60.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.1° |
| H12 | C1 | C2 | H15 | 60.4° | 179.9° |
| H13 | C1 | C2 | H15 | 179.6° | 59.9° |
| H14 | C1 | C2 | H15 | 59.6° | 60.1° |
| H16 | C15 | C16 | H18 | 166.4° | 180.0° |
| H16 | C15 | C16 | H19 | 74.8° | 60.0° |
| H17 | C15 | C16 | H18 | 46.8° | 60.0° |
| H17 | C15 | C16 | H19 | 165.6° | 180.0° |
