I7C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S2 | doub | 1.42Å | 1.43Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| N2 | S2 | sing | 1.66Å | 1.57Å | |
| S2 | C3 | sing | 1.76Å | 1.79Å | |
| F1 | C7 | sing | 1.40Å | 1.34Å | |
| F3 | C7 | sing | 1.40Å | 1.35Å | |
| C7 | F2 | sing | 1.40Å | 1.34Å | |
| C7 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| C6 | N3 | sing | 1.40Å | 1.38Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S2 | O3 | 117.4° | 123.1° |
| O4 | S2 | N2 | 107.7° | 106.4° |
| O4 | S2 | C3 | 106.6° | 106.4° |
| O3 | S2 | N2 | 108.5° | 106.5° |
| O3 | S2 | C3 | 106.7° | 106.4° |
| N2 | S2 | C3 | 109.8° | 107.2° |
| S2 | N2 | HN21 | 109.5° | 120.0° |
| S2 | N2 | HN22 | 109.4° | 120.0° |
| S2 | C3 | C4 | 125.4° | 119.9° |
| S2 | C3 | C2 | 115.1° | 120.0° |
| F1 | C7 | F3 | 106.0° | 109.5° |
| F1 | C7 | F2 | 105.1° | 109.5° |
| F1 | C7 | C4 | 113.8° | 109.5° |
| F3 | C7 | F2 | 104.5° | 109.4° |
| F3 | C7 | C4 | 114.0° | 109.5° |
| F2 | C7 | C4 | 112.5° | 109.4° |
| C7 | C4 | C3 | 122.9° | 119.9° |
| C7 | C4 | C5 | 118.9° | 120.0° |
| C4 | C3 | C2 | 119.5° | 120.1° |
| C3 | C4 | C5 | 118.2° | 120.1° |
| C3 | C2 | C1 | 120.7° | 120.1° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C4 | C5 | C6 | 121.7° | 119.9° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C2 | C1 | C6 | 121.2° | 119.9° |
| C2 | C1 | S1 | 119.0° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.8° | 119.9° |
| C5 | C6 | N3 | 118.4° | 120.0° |
| C6 | C5 | H5 | 119.2° | 120.1° |
| C6 | C1 | S1 | 119.8° | 120.1° |
| C1 | C6 | N3 | 122.9° | 120.1° |
| C1 | S1 | N1 | 108.5° | 107.2° |
| C1 | S1 | O2 | 105.1° | 106.4° |
| C1 | S1 | O1 | 107.7° | 106.4° |
| N1 | S1 | O2 | 108.7° | 106.4° |
| N1 | S1 | O1 | 107.1° | 106.4° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 119.9° |
| C6 | N3 | HN31 | 109.5° | 119.9° |
| C6 | N3 | HN32 | 109.5° | 120.1° |
| O2 | S1 | O1 | 119.4° | 123.1° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| HN21 | N2 | HN22 | 109.5° | 120.0° |
| HN31 | N3 | HN32 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S2 | O3 | N2 | 122.3° | 123.0° |
| O4 | S2 | O3 | C3 | 119.5° | 122.9° |
| O4 | S2 | N2 | C3 | 115.7° | 113.5° |
| O4 | S2 | C3 | C4 | 42.8° | 178.6° |
| O4 | S2 | C3 | C2 | 137.0° | 0.9° |
| O4 | S2 | N2 | HN21 | 42.9° | 113.6° |
| O4 | S2 | N2 | HN22 | 77.1° | 66.5° |
| O3 | S2 | N2 | C3 | 116.2° | 113.6° |
| O3 | S2 | C3 | C4 | 169.0° | 48.6° |
| O3 | S2 | C3 | C2 | 10.7° | 132.0° |
| O3 | S2 | N2 | HN21 | 85.1° | 113.5° |
| O3 | S2 | N2 | HN22 | 154.9° | 66.4° |
| N2 | S2 | C3 | C4 | 73.6° | 65.0° |
| N2 | S2 | C3 | C2 | 106.6° | 114.4° |
| S2 | N2 | HN21 | HN22 | 120.0° | 179.9° |
| S2 | C3 | C4 | C7 | 0.6° | 0.2° |
| S2 | C3 | C4 | C2 | 179.8° | 179.5° |
| S2 | C3 | C4 | C5 | 179.3° | 180.0° |
| S2 | C3 | C2 | C1 | 179.5° | 180.0° |
| S2 | C3 | C2 | H2 | 0.5° | 0.3° |
| C3 | S2 | N2 | HN21 | 158.6° | 0.1° |
| C3 | S2 | N2 | HN22 | 38.6° | 179.9° |
| F1 | C7 | F3 | F2 | 110.8° | 120.0° |
| F1 | C7 | F3 | C4 | 126.0° | 120.0° |
| F1 | C7 | F2 | C4 | 124.4° | 120.0° |
| F1 | C7 | C4 | C3 | 83.2° | 60.3° |
| F1 | C7 | C4 | C5 | 96.8° | 120.0° |
| F3 | C7 | F2 | C4 | 124.2° | 119.9° |
| F3 | C7 | C4 | C3 | 38.6° | 59.8° |
| F3 | C7 | C4 | C5 | 141.5° | 120.0° |
| F2 | C7 | C4 | C3 | 157.3° | 179.7° |
| F2 | C7 | C4 | C5 | 22.7° | 0.0° |
| C7 | C4 | C3 | C5 | 179.9° | 179.7° |
| C7 | C4 | C3 | C2 | 179.6° | 179.7° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | H2 | 179.7° | 179.7° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C3 | C2 | C1 | S1 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | N3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | S1 | 179.7° | 180.0° |
| C2 | C1 | S1 | N1 | 11.7° | 115.0° |
| C2 | C1 | C6 | N3 | 179.6° | 179.9° |
| C2 | C1 | S1 | O2 | 104.4° | 1.4° |
| C2 | C1 | S1 | O1 | 127.3° | 131.5° |
| C5 | C6 | C1 | N3 | 179.9° | 179.9° |
| C5 | C6 | C1 | S1 | 179.8° | 180.0° |
| C5 | C6 | N3 | HN31 | 90.7° | 180.0° |
| C5 | C6 | N3 | HN32 | 29.3° | 0.1° |
| C6 | C1 | S1 | N1 | 168.6° | 65.0° |
| C6 | C1 | S1 | O2 | 75.3° | 178.6° |
| C6 | C1 | S1 | O1 | 53.0° | 48.6° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 179.9° |
| C1 | C6 | N3 | HN31 | 89.2° | 0.1° |
| C1 | C6 | N3 | HN32 | 150.8° | 180.0° |
| C1 | S1 | N1 | O2 | 113.8° | 113.6° |
| C1 | S1 | N1 | O1 | 116.0° | 113.5° |
| S1 | C1 | C6 | N3 | 0.1° | 0.1° |
| C1 | S1 | O2 | O1 | 120.9° | 122.9° |
| S1 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | S1 | N1 | HN11 | 25.7° | 150.0° |
| C1 | S1 | N1 | HN12 | 94.3° | 30.1° |
| N1 | S1 | O2 | O1 | 123.1° | 122.9° |
| S1 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N3 | C6 | C5 | H5 | 0.1° | 0.0° |
| C6 | N3 | HN31 | HN32 | 120.0° | 179.9° |
| O2 | S1 | N1 | HN11 | 88.1° | 96.4° |
| O2 | S1 | N1 | HN12 | 152.0° | 83.6° |
| O1 | S1 | N1 | HN11 | 141.7° | 36.5° |
| O1 | S1 | N1 | HN12 | 21.8° | 143.6° |
