GGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C13 | sing | 1.40Å | 1.30Å | |
| O4 | S2 | doub | 1.42Å | 1.43Å | |
| F3 | C13 | sing | 1.40Å | 1.31Å | |
| C13 | F1 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C1 | S1 | sing | 1.81Å | 1.79Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| S2 | O3 | doub | 1.42Å | 1.46Å | |
| S2 | N2 | sing | 1.66Å | 1.78Å | |
| S2 | C8 | sing | 1.76Å | 1.75Å | |
| C6 | C5 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N2 | C11 | sing | 1.47Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.76Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| S1 | O1 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | doub | 1.42Å | 1.49Å | |
| C5 | C4 | sing | 1.43Å | 1.45Å | |
| C5 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C4 | C3 | trip | 1.17Å | 1.20Å | |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C13 | F3 | 115.7° | 109.4° |
| F2 | C13 | F1 | 104.2° | 109.5° |
| F2 | C13 | C12 | 110.7° | 109.4° |
| O4 | S2 | O3 | 117.4° | 123.2° |
| O4 | S2 | N2 | 105.5° | 106.4° |
| O4 | S2 | C8 | 103.9° | 106.4° |
| F3 | C13 | F1 | 108.4° | 109.5° |
| F3 | C13 | C12 | 110.0° | 109.5° |
| F1 | C13 | C12 | 107.4° | 109.5° |
| C13 | C12 | C11 | 106.0° | 109.4° |
| C13 | C12 | H7 | 110.3° | 109.5° |
| C13 | C12 | H8 | 110.3° | 109.5° |
| C1 | S1 | N1 | 109.4° | 104.5° |
| C1 | S1 | O1 | 108.9° | 110.5° |
| C1 | S1 | O2 | 106.2° | 110.5° |
| S1 | C1 | H11 | 109.5° | 109.4° |
| S1 | C1 | H12 | 109.5° | 109.5° |
| S1 | C1 | H13 | 109.4° | 109.4° |
| C6 | C7 | C8 | 121.5° | 120.2° |
| C7 | C6 | C5 | 124.2° | 119.9° |
| C7 | C6 | H1 | 117.9° | 120.1° |
| C6 | C7 | H4 | 119.3° | 119.9° |
| C7 | C8 | S2 | 121.3° | 119.9° |
| C7 | C8 | C9 | 116.2° | 120.3° |
| C8 | C7 | H4 | 119.2° | 119.9° |
| O3 | S2 | N2 | 118.2° | 106.4° |
| O3 | S2 | C8 | 103.7° | 106.4° |
| N2 | S2 | C8 | 106.7° | 107.2° |
| S2 | N2 | C11 | 124.3° | 120.0° |
| S2 | N2 | H10 | 105.6° | 120.0° |
| S2 | C8 | C9 | 122.5° | 119.8° |
| C6 | C5 | C4 | 117.3° | 120.2° |
| C6 | C5 | C10 | 115.8° | 119.7° |
| C5 | C6 | H1 | 117.9° | 120.1° |
| C12 | C11 | N2 | 105.5° | 109.5° |
| C12 | C11 | H2 | 110.5° | 109.5° |
| C12 | C11 | H3 | 110.5° | 109.5° |
| C11 | C12 | H7 | 110.3° | 109.5° |
| C11 | C12 | H8 | 110.3° | 109.5° |
| N2 | C11 | H2 | 110.5° | 109.4° |
| N2 | C11 | H3 | 110.5° | 109.4° |
| C11 | N2 | H10 | 105.7° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C8 | C9 | H5 | 119.8° | 120.0° |
| S1 | N1 | C2 | 110.6° | 120.0° |
| N1 | S1 | O1 | 112.5° | 104.3° |
| N1 | S1 | O2 | 108.1° | 104.3° |
| S1 | N1 | H9 | 109.2° | 120.0° |
| N1 | C2 | C3 | 111.1° | 109.5° |
| C2 | N1 | H9 | 109.2° | 120.0° |
| N1 | C2 | H14 | 109.1° | 109.5° |
| N1 | C2 | H15 | 109.1° | 109.5° |
| O1 | S1 | O2 | 111.5° | 121.0° |
| C4 | C5 | C10 | 126.7° | 120.1° |
| C5 | C4 | C3 | 170.8° | 180.0° |
| C5 | C10 | C9 | 121.8° | 119.9° |
| C5 | C10 | H6 | 119.1° | 120.0° |
| C4 | C3 | C2 | 176.1° | 180.0° |
| C3 | C2 | H14 | 109.1° | 109.4° |
| C3 | C2 | H15 | 109.1° | 109.4° |
| C10 | C9 | H5 | 119.8° | 119.9° |
| C9 | C10 | H6 | 119.1° | 120.1° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C13 | F3 | F1 | 116.5° | 120.0° |
| F2 | C13 | F3 | C12 | 126.3° | 119.9° |
| F2 | C13 | F1 | C12 | 117.5° | 120.0° |
| F2 | C13 | C12 | C11 | 101.0° | 180.0° |
| F2 | C13 | C12 | H7 | 139.5° | 60.1° |
| F2 | C13 | C12 | H8 | 18.4° | 60.0° |
| O4 | S2 | C8 | C7 | 12.8° | 23.5° |
| O4 | S2 | O3 | N2 | 128.3° | 123.0° |
| O4 | S2 | O3 | C8 | 113.9° | 122.9° |
| O4 | S2 | N2 | C8 | 110.1° | 113.5° |
| O4 | S2 | N2 | C11 | 108.5° | 178.6° |
| O4 | S2 | C8 | C9 | 168.1° | 156.4° |
| O4 | S2 | N2 | H10 | 13.5° | 1.5° |
| F3 | C13 | F1 | C12 | 118.8° | 120.0° |
| F3 | C13 | C12 | C11 | 129.9° | 60.0° |
| F3 | C13 | C12 | H7 | 10.4° | 180.0° |
| F3 | C13 | C12 | H8 | 110.7° | 60.0° |
| F1 | C13 | C12 | C11 | 12.1° | 60.0° |
| F1 | C13 | C12 | H7 | 107.3° | 60.0° |
| F1 | C13 | C12 | H8 | 131.6° | 180.0° |
| C13 | C12 | C11 | H7 | 119.4° | 120.0° |
| C13 | C12 | C11 | H8 | 119.4° | 120.0° |
| C13 | C12 | C11 | N2 | 86.1° | 180.0° |
| C13 | C12 | C11 | H2 | 33.3° | 60.0° |
| C13 | C12 | C11 | H3 | 154.5° | 60.1° |
| C13 | C12 | H7 | H8 | 121.6° | 120.1° |
| C1 | S1 | N1 | O1 | 121.3° | 116.0° |
| C1 | S1 | N1 | O2 | 115.2° | 116.1° |
| C1 | S1 | N1 | C2 | 177.7° | 65.0° |
| C1 | S1 | O1 | O2 | 116.9° | 131.5° |
| C1 | S1 | N1 | H9 | 62.1° | 115.0° |
| S1 | C1 | H11 | H12 | 120.0° | 120.0° |
| S1 | C1 | H11 | H13 | 120.0° | 119.9° |
| S1 | C1 | H12 | H13 | 119.9° | 120.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | S2 | 177.4° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.7° | 0.1° |
| C7 | C6 | C5 | C4 | 178.5° | 180.0° |
| C7 | C6 | C5 | C10 | 3.4° | 0.4° |
| C7 | C8 | S2 | O3 | 110.5° | 156.4° |
| C7 | C8 | S2 | N2 | 124.0° | 90.0° |
| C7 | C8 | S2 | C9 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 2.8° | 0.1° |
| C7 | C8 | C9 | C10 | 1.5° | 0.4° |
| C8 | C7 | C6 | H1 | 177.2° | 179.9° |
| C7 | C8 | C9 | H5 | 178.5° | 180.0° |
| O3 | S2 | N2 | C8 | 116.3° | 113.5° |
| O3 | S2 | N2 | C11 | 25.2° | 48.5° |
| O3 | S2 | C8 | C9 | 68.6° | 23.5° |
| O3 | S2 | N2 | H10 | 147.2° | 131.4° |
| S2 | N2 | C11 | C12 | 128.1° | 165.0° |
| S2 | N2 | C11 | H10 | 122.0° | 180.0° |
| N2 | S2 | C8 | C9 | 57.0° | 90.0° |
| S2 | N2 | C11 | H2 | 8.7° | 45.0° |
| S2 | N2 | C11 | H3 | 112.6° | 75.0° |
| C8 | S2 | N2 | C11 | 141.4° | 65.0° |
| S2 | C8 | C9 | C10 | 177.6° | 179.7° |
| S2 | C8 | C7 | H4 | 2.6° | 0.0° |
| S2 | C8 | C9 | H5 | 2.4° | 0.0° |
| C8 | S2 | N2 | H10 | 96.5° | 115.0° |
| C6 | C5 | C4 | C10 | 174.6° | 179.6° |
| C6 | C5 | C4 | C3 | 30.3° | 24.0° |
| C6 | C5 | C10 | C9 | 3.1° | 0.7° |
| C5 | C6 | C7 | H4 | 177.2° | 180.0° |
| C6 | C5 | C10 | H6 | 176.9° | 179.7° |
| C12 | C11 | N2 | H2 | 119.4° | 120.0° |
| C12 | C11 | N2 | H3 | 119.4° | 120.0° |
| C12 | C11 | H2 | H3 | 121.9° | 120.1° |
| C11 | C12 | H7 | H8 | 121.6° | 120.0° |
| C12 | C11 | N2 | H10 | 6.0° | 14.9° |
| N2 | C11 | H2 | H3 | 121.8° | 119.9° |
| N2 | C11 | C12 | H7 | 154.5° | 60.0° |
| N2 | C11 | C12 | H8 | 33.3° | 60.0° |
| C8 | C9 | C10 | C5 | 2.4° | 0.7° |
| C8 | C9 | C10 | H5 | 180.0° | 179.6° |
| C9 | C8 | C7 | H4 | 178.2° | 180.0° |
| C8 | C9 | C10 | H6 | 177.6° | 179.7° |
| S1 | N1 | C2 | H9 | 120.2° | 180.0° |
| N1 | S1 | O1 | O2 | 121.6° | 116.8° |
| S1 | N1 | C2 | C3 | 100.1° | 165.0° |
| N1 | S1 | C1 | H11 | 180.0° | 60.0° |
| N1 | S1 | C1 | H12 | 60.0° | 180.0° |
| N1 | S1 | C1 | H13 | 60.0° | 60.0° |
| S1 | N1 | C2 | H14 | 20.2° | 75.0° |
| S1 | N1 | C2 | H15 | 139.6° | 45.0° |
| C2 | N1 | S1 | O1 | 56.5° | 178.9° |
| C2 | N1 | S1 | O2 | 67.0° | 51.1° |
| N1 | C2 | C3 | C4 | 114.0° | 41.2° |
| N1 | C2 | C3 | H14 | 120.3° | 120.0° |
| N1 | C2 | C3 | H15 | 120.3° | 120.0° |
| N1 | C2 | H14 | H15 | 119.2° | 120.1° |
| O1 | S1 | N1 | H9 | 176.7° | 1.1° |
| O1 | S1 | C1 | H11 | 56.6° | 51.6° |
| O1 | S1 | C1 | H12 | 63.4° | 68.4° |
| O1 | S1 | C1 | H13 | 176.6° | 171.6° |
| O2 | S1 | N1 | H9 | 53.1° | 128.9° |
| O2 | S1 | C1 | H11 | 63.6° | 171.6° |
| O2 | S1 | C1 | H12 | 176.4° | 68.4° |
| O2 | S1 | C1 | H13 | 56.4° | 51.7° |
| C5 | C4 | C3 | C2 | 56.0° | 17.5° |
| C4 | C5 | C10 | C9 | 177.7° | 179.7° |
| C4 | C5 | C6 | H1 | 1.4° | 0.1° |
| C4 | C5 | C10 | H6 | 2.3° | 0.0° |
| C10 | C5 | C4 | C3 | 144.3° | 156.3° |
| C5 | C10 | C9 | H6 | 180.0° | 179.6° |
| C10 | C5 | C6 | H1 | 176.6° | 179.7° |
| C5 | C10 | C9 | H5 | 177.6° | 179.7° |
| C4 | C3 | C2 | H14 | 125.7° | 161.2° |
| C4 | C3 | C2 | H15 | 6.2° | 78.8° |
| C3 | C2 | N1 | H9 | 139.7° | 15.0° |
| C3 | C2 | H14 | H15 | 119.3° | 119.9° |
| H1 | C6 | C7 | H4 | 2.9° | 0.1° |
| H2 | C11 | C12 | H7 | 86.2° | 59.9° |
| H2 | C11 | C12 | H8 | 152.7° | 180.0° |
| H2 | C11 | N2 | H10 | 113.3° | 135.0° |
| H3 | C11 | C12 | H7 | 35.1° | 180.0° |
| H3 | C11 | C12 | H8 | 86.0° | 59.9° |
| H3 | C11 | N2 | H10 | 125.4° | 105.0° |
| H5 | C9 | C10 | H6 | 2.3° | 0.0° |
| H9 | N1 | C2 | H14 | 100.0° | 104.9° |
| H9 | N1 | C2 | H15 | 19.5° | 135.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
